USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 175 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 160:sc= 0.55 USER MOD Set 1.2: A 18 CYS SG : rot -25:sc= 0.593 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -1.18 K(o=-0.04,f=-0.91) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -0.0146 K(o=-0.015,f=-0.52) USER MOD Single : A 20 LYS NZ :NH3+ -144:sc= -1.05 (180deg=-2.74!) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -119:sc= -2.38! (180deg=-5.51!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -0.298 X(o=-0.3,f=-0.3) USER MOD Single : A 32 GLN : amide:sc= -0.351 X(o=-0.35,f=0) USER MOD ----------------------------------------------------------------- ATOM 125 N PRO A 12 -1.315 13.669 -4.695 1.00 0.00 N ATOM 126 CA PRO A 12 -0.998 13.344 -3.301 1.00 0.00 C ATOM 127 C PRO A 12 -1.065 11.846 -3.025 1.00 0.00 C ATOM 128 O PRO A 12 -0.415 11.344 -2.108 1.00 0.00 O ATOM 129 CB PRO A 12 -2.081 14.083 -2.510 1.00 0.00 C ATOM 130 CG PRO A 12 -3.221 14.214 -3.461 1.00 0.00 C ATOM 131 CD PRO A 12 -2.607 14.362 -4.826 1.00 0.00 C ATOM 0 HA PRO A 12 0.018 13.636 -3.035 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -2.371 13.526 -1.619 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -1.730 15.059 -2.175 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.868 13.338 -3.417 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -3.837 15.079 -3.215 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -3.229 13.909 -5.598 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.476 15.410 -5.096 1.00 0.00 H new ATOM 139 N TYR A 13 -1.855 11.137 -3.824 1.00 0.00 N ATOM 140 CA TYR A 13 -2.009 9.696 -3.664 1.00 0.00 C ATOM 141 C TYR A 13 -1.374 8.948 -4.832 1.00 0.00 C ATOM 142 O TYR A 13 -1.224 9.492 -5.925 1.00 0.00 O ATOM 143 CB TYR A 13 -3.489 9.329 -3.553 1.00 0.00 C ATOM 144 CG TYR A 13 -4.265 10.219 -2.608 1.00 0.00 C ATOM 145 CD1 TYR A 13 -4.147 10.075 -1.231 1.00 0.00 C ATOM 146 CD2 TYR A 13 -5.115 11.206 -3.093 1.00 0.00 C ATOM 147 CE1 TYR A 13 -4.854 10.886 -0.365 1.00 0.00 C ATOM 148 CE2 TYR A 13 -5.825 12.022 -2.234 1.00 0.00 C ATOM 149 CZ TYR A 13 -5.692 11.858 -0.871 1.00 0.00 C ATOM 150 OH TYR A 13 -6.397 12.669 -0.011 1.00 0.00 O ATOM 0 H TYR A 13 -2.399 11.537 -4.589 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.499 9.401 -2.747 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -3.943 9.381 -4.543 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.574 8.295 -3.217 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.491 9.316 -0.831 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.222 11.337 -4.160 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -4.751 10.760 0.703 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.481 12.784 -2.628 1.00 0.00 H new ATOM 0 HH TYR A 13 -6.939 13.301 -0.528 1.00 0.00 H new ATOM 160 N GLY A 14 -1.002 7.694 -4.591 1.00 0.00 N ATOM 161 CA GLY A 14 -0.388 6.890 -5.631 1.00 0.00 C ATOM 162 C GLY A 14 -0.294 5.425 -5.252 1.00 0.00 C ATOM 163 O GLY A 14 -0.240 5.084 -4.070 1.00 0.00 O ATOM 0 H GLY A 14 -1.115 7.221 -3.694 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -0.966 6.988 -6.550 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.611 7.273 -5.840 1.00 0.00 H new ATOM 167 N CYS A 15 -0.275 4.555 -6.256 1.00 0.00 N ATOM 168 CA CYS A 15 -0.189 3.119 -6.023 1.00 0.00 C ATOM 169 C CYS A 15 1.243 2.623 -6.203 1.00 0.00 C ATOM 170 O CYS A 15 2.010 3.181 -6.988 1.00 0.00 O ATOM 171 CB CYS A 15 -1.123 2.369 -6.976 1.00 0.00 C ATOM 172 SG CYS A 15 -1.255 0.584 -6.636 1.00 0.00 S ATOM 0 H CYS A 15 -0.318 4.820 -7.240 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.496 2.925 -4.995 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.117 2.813 -6.918 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.770 2.508 -7.998 1.00 0.00 H new ATOM 0 HG CYS A 15 -2.341 0.118 -7.178 1.00 0.00 H new ATOM 177 N SER A 16 1.596 1.573 -5.469 1.00 0.00 N ATOM 178 CA SER A 16 2.937 1.004 -5.544 1.00 0.00 C ATOM 179 C SER A 16 2.985 -0.144 -6.548 1.00 0.00 C ATOM 180 O SER A 16 3.823 -0.158 -7.449 1.00 0.00 O ATOM 181 CB SER A 16 3.382 0.510 -4.166 1.00 0.00 C ATOM 182 OG SER A 16 4.646 -0.127 -4.236 1.00 0.00 O ATOM 0 H SER A 16 0.973 1.099 -4.816 1.00 0.00 H new ATOM 0 HA SER A 16 3.618 1.786 -5.880 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.433 1.351 -3.474 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.642 -0.185 -3.769 1.00 0.00 H new ATOM 0 HG SER A 16 4.908 -0.432 -3.342 1.00 0.00 H new ATOM 188 N GLN A 17 2.080 -1.103 -6.384 1.00 0.00 N ATOM 189 CA GLN A 17 2.019 -2.255 -7.275 1.00 0.00 C ATOM 190 C GLN A 17 2.105 -1.820 -8.734 1.00 0.00 C ATOM 191 O GLN A 17 2.751 -2.476 -9.552 1.00 0.00 O ATOM 192 CB GLN A 17 0.727 -3.041 -7.040 1.00 0.00 C ATOM 193 CG GLN A 17 0.589 -3.574 -5.624 1.00 0.00 C ATOM 194 CD GLN A 17 -0.220 -4.855 -5.559 1.00 0.00 C ATOM 195 OE1 GLN A 17 -1.030 -5.137 -6.442 1.00 0.00 O ATOM 196 NE2 GLN A 17 -0.003 -5.639 -4.509 1.00 0.00 N ATOM 0 H GLN A 17 1.379 -1.105 -5.643 1.00 0.00 H new ATOM 0 HA GLN A 17 2.872 -2.897 -7.056 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -0.125 -2.398 -7.262 1.00 0.00 H new ATOM 0 HB3 GLN A 17 0.687 -3.876 -7.739 1.00 0.00 H new ATOM 0 HG2 GLN A 17 1.581 -3.754 -5.209 1.00 0.00 H new ATOM 0 HG3 GLN A 17 0.115 -2.817 -4.999 1.00 0.00 H new ATOM 0 HE21 GLN A 17 0.678 -5.366 -3.801 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -0.517 -6.514 -4.411 1.00 0.00 H new ATOM 205 N CYS A 18 1.449 -0.710 -9.055 1.00 0.00 N ATOM 206 CA CYS A 18 1.451 -0.186 -10.416 1.00 0.00 C ATOM 207 C CYS A 18 1.642 1.328 -10.416 1.00 0.00 C ATOM 208 O CYS A 18 1.216 2.018 -9.490 1.00 0.00 O ATOM 209 CB CYS A 18 0.143 -0.546 -11.124 1.00 0.00 C ATOM 210 SG CYS A 18 -1.353 0.041 -10.267 1.00 0.00 S ATOM 0 H CYS A 18 0.909 -0.156 -8.391 1.00 0.00 H new ATOM 0 HA CYS A 18 2.284 -0.639 -10.953 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.160 -0.127 -12.130 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.086 -1.629 -11.230 1.00 0.00 H new ATOM 0 HG CYS A 18 -1.099 0.185 -9.000 1.00 0.00 H new ATOM 215 N ALA A 19 2.286 1.837 -11.462 1.00 0.00 N ATOM 216 CA ALA A 19 2.531 3.268 -11.584 1.00 0.00 C ATOM 217 C ALA A 19 1.246 4.020 -11.911 1.00 0.00 C ATOM 218 O ALA A 19 0.998 4.376 -13.064 1.00 0.00 O ATOM 219 CB ALA A 19 3.586 3.534 -12.648 1.00 0.00 C ATOM 0 H ALA A 19 2.647 1.279 -12.236 1.00 0.00 H new ATOM 0 HA ALA A 19 2.899 3.631 -10.624 1.00 0.00 H new ATOM 0 HB1 ALA A 19 3.759 4.607 -12.729 1.00 0.00 H new ATOM 0 HB2 ALA A 19 4.515 3.036 -12.371 1.00 0.00 H new ATOM 0 HB3 ALA A 19 3.240 3.149 -13.607 1.00 0.00 H new ATOM 225 N LYS A 20 0.429 4.259 -10.891 1.00 0.00 N ATOM 226 CA LYS A 20 -0.832 4.969 -11.069 1.00 0.00 C ATOM 227 C LYS A 20 -1.051 5.978 -9.946 1.00 0.00 C ATOM 228 O LYS A 20 -0.639 5.755 -8.807 1.00 0.00 O ATOM 229 CB LYS A 20 -1.997 3.978 -11.113 1.00 0.00 C ATOM 230 CG LYS A 20 -1.973 3.064 -12.326 1.00 0.00 C ATOM 231 CD LYS A 20 -3.286 2.318 -12.489 1.00 0.00 C ATOM 232 CE LYS A 20 -4.327 3.169 -13.200 1.00 0.00 C ATOM 233 NZ LYS A 20 -4.969 4.146 -12.278 1.00 0.00 N ATOM 0 H LYS A 20 0.618 3.971 -9.931 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.786 5.509 -12.015 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.979 3.369 -10.209 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.935 4.533 -11.105 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.774 3.652 -13.222 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.157 2.348 -12.227 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -3.117 1.401 -13.054 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -3.663 2.024 -11.509 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -3.857 3.704 -14.025 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -5.090 2.522 -13.633 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -5.972 4.254 -12.531 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -4.894 3.801 -11.300 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -4.490 5.066 -12.359 1.00 0.00 H new ATOM 247 N THR A 21 -1.704 7.089 -10.273 1.00 0.00 N ATOM 248 CA THR A 21 -1.979 8.131 -9.293 1.00 0.00 C ATOM 249 C THR A 21 -3.466 8.462 -9.243 1.00 0.00 C ATOM 250 O THR A 21 -4.185 8.285 -10.227 1.00 0.00 O ATOM 251 CB THR A 21 -1.189 9.417 -9.604 1.00 0.00 C ATOM 252 OG1 THR A 21 -1.433 9.827 -10.954 1.00 0.00 O ATOM 253 CG2 THR A 21 0.302 9.199 -9.396 1.00 0.00 C ATOM 0 H THR A 21 -2.052 7.290 -11.210 1.00 0.00 H new ATOM 0 HA THR A 21 -1.663 7.744 -8.324 1.00 0.00 H new ATOM 0 HB THR A 21 -1.525 10.198 -8.922 1.00 0.00 H new ATOM 0 HG1 THR A 21 -0.929 10.646 -11.143 1.00 0.00 H new ATOM 0 HG21 THR A 21 0.839 10.120 -9.622 1.00 0.00 H new ATOM 0 HG22 THR A 21 0.487 8.915 -8.360 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.649 8.405 -10.057 1.00 0.00 H new ATOM 261 N PHE A 22 -3.922 8.943 -8.092 1.00 0.00 N ATOM 262 CA PHE A 22 -5.326 9.298 -7.914 1.00 0.00 C ATOM 263 C PHE A 22 -5.461 10.687 -7.298 1.00 0.00 C ATOM 264 O PHE A 22 -4.762 11.026 -6.343 1.00 0.00 O ATOM 265 CB PHE A 22 -6.027 8.265 -7.029 1.00 0.00 C ATOM 266 CG PHE A 22 -5.861 6.852 -7.511 1.00 0.00 C ATOM 267 CD1 PHE A 22 -6.672 6.349 -8.516 1.00 0.00 C ATOM 268 CD2 PHE A 22 -4.895 6.026 -6.958 1.00 0.00 C ATOM 269 CE1 PHE A 22 -6.521 5.049 -8.962 1.00 0.00 C ATOM 270 CE2 PHE A 22 -4.740 4.726 -7.400 1.00 0.00 C ATOM 271 CZ PHE A 22 -5.555 4.236 -8.402 1.00 0.00 C ATOM 0 H PHE A 22 -3.341 9.096 -7.268 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.800 9.307 -8.895 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.636 8.343 -6.014 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.090 8.501 -6.980 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -7.431 6.980 -8.956 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.256 6.403 -6.173 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -7.158 4.670 -9.747 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -3.982 4.093 -6.962 1.00 0.00 H new ATOM 0 HZ PHE A 22 -5.437 3.219 -8.747 1.00 0.00 H new ATOM 281 N SER A 23 -6.366 11.488 -7.853 1.00 0.00 N ATOM 282 CA SER A 23 -6.591 12.842 -7.361 1.00 0.00 C ATOM 283 C SER A 23 -7.174 12.819 -5.952 1.00 0.00 C ATOM 284 O SER A 23 -6.720 13.546 -5.067 1.00 0.00 O ATOM 285 CB SER A 23 -7.531 13.599 -8.302 1.00 0.00 C ATOM 286 OG SER A 23 -8.704 12.848 -8.564 1.00 0.00 O ATOM 0 H SER A 23 -6.954 11.223 -8.643 1.00 0.00 H new ATOM 0 HA SER A 23 -5.630 13.355 -7.329 1.00 0.00 H new ATOM 0 HB2 SER A 23 -7.801 14.557 -7.858 1.00 0.00 H new ATOM 0 HB3 SER A 23 -7.017 13.815 -9.239 1.00 0.00 H new ATOM 0 HG SER A 23 -9.289 13.354 -9.166 1.00 0.00 H new ATOM 292 N LEU A 24 -8.184 11.980 -5.750 1.00 0.00 N ATOM 293 CA LEU A 24 -8.831 11.861 -4.448 1.00 0.00 C ATOM 294 C LEU A 24 -8.332 10.627 -3.703 1.00 0.00 C ATOM 295 O LEU A 24 -7.515 9.865 -4.219 1.00 0.00 O ATOM 296 CB LEU A 24 -10.350 11.790 -4.616 1.00 0.00 C ATOM 297 CG LEU A 24 -11.016 13.022 -5.228 1.00 0.00 C ATOM 298 CD1 LEU A 24 -12.364 12.657 -5.831 1.00 0.00 C ATOM 299 CD2 LEU A 24 -11.176 14.116 -4.183 1.00 0.00 C ATOM 0 H LEU A 24 -8.573 11.372 -6.471 1.00 0.00 H new ATOM 0 HA LEU A 24 -8.577 12.744 -3.861 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -10.587 10.927 -5.238 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -10.796 11.609 -3.638 1.00 0.00 H new ATOM 0 HG LEU A 24 -10.375 13.399 -6.025 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -12.823 13.547 -6.262 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -12.223 11.908 -6.610 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -13.013 12.254 -5.054 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -11.652 14.986 -4.636 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -11.795 13.749 -3.364 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -10.196 14.398 -3.799 1.00 0.00 H new ATOM 311 N LYS A 25 -8.831 10.435 -2.486 1.00 0.00 N ATOM 312 CA LYS A 25 -8.439 9.292 -1.670 1.00 0.00 C ATOM 313 C LYS A 25 -9.314 8.080 -1.976 1.00 0.00 C ATOM 314 O LYS A 25 -8.809 7.001 -2.285 1.00 0.00 O ATOM 315 CB LYS A 25 -8.538 9.644 -0.184 1.00 0.00 C ATOM 316 CG LYS A 25 -8.369 8.447 0.736 1.00 0.00 C ATOM 317 CD LYS A 25 -6.912 8.234 1.112 1.00 0.00 C ATOM 318 CE LYS A 25 -6.210 7.313 0.126 1.00 0.00 C ATOM 319 NZ LYS A 25 -4.739 7.275 0.353 1.00 0.00 N ATOM 0 H LYS A 25 -9.508 11.057 -2.043 1.00 0.00 H new ATOM 0 HA LYS A 25 -7.406 9.042 -1.910 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -7.778 10.387 0.056 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -9.507 10.106 0.008 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -8.961 8.595 1.639 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -8.754 7.553 0.246 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -6.399 9.195 1.142 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -6.852 7.809 2.114 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -6.617 6.306 0.216 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -6.412 7.648 -0.891 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -4.248 7.618 -0.497 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -4.497 7.882 1.162 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -4.444 6.298 0.553 1.00 0.00 H new ATOM 333 N SER A 26 -10.627 8.266 -1.889 1.00 0.00 N ATOM 334 CA SER A 26 -11.571 7.187 -2.154 1.00 0.00 C ATOM 335 C SER A 26 -11.161 6.400 -3.395 1.00 0.00 C ATOM 336 O SER A 26 -11.187 5.170 -3.398 1.00 0.00 O ATOM 337 CB SER A 26 -12.982 7.749 -2.336 1.00 0.00 C ATOM 338 OG SER A 26 -13.894 6.729 -2.704 1.00 0.00 O ATOM 0 H SER A 26 -11.061 9.154 -1.637 1.00 0.00 H new ATOM 0 HA SER A 26 -11.564 6.512 -1.298 1.00 0.00 H new ATOM 0 HB2 SER A 26 -13.312 8.219 -1.410 1.00 0.00 H new ATOM 0 HB3 SER A 26 -12.972 8.525 -3.101 1.00 0.00 H new ATOM 0 HG SER A 26 -14.789 7.114 -2.813 1.00 0.00 H new ATOM 344 N GLN A 27 -10.785 7.120 -4.447 1.00 0.00 N ATOM 345 CA GLN A 27 -10.370 6.489 -5.695 1.00 0.00 C ATOM 346 C GLN A 27 -9.308 5.425 -5.440 1.00 0.00 C ATOM 347 O GLN A 27 -9.381 4.319 -5.978 1.00 0.00 O ATOM 348 CB GLN A 27 -9.833 7.540 -6.668 1.00 0.00 C ATOM 349 CG GLN A 27 -10.899 8.493 -7.184 1.00 0.00 C ATOM 350 CD GLN A 27 -12.085 7.768 -7.791 1.00 0.00 C ATOM 351 OE1 GLN A 27 -11.958 7.092 -8.812 1.00 0.00 O ATOM 352 NE2 GLN A 27 -13.247 7.906 -7.163 1.00 0.00 N ATOM 0 H GLN A 27 -10.759 8.140 -4.460 1.00 0.00 H new ATOM 0 HA GLN A 27 -11.242 6.007 -6.137 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -9.052 8.116 -6.172 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -9.368 7.035 -7.515 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -11.244 9.124 -6.365 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -10.460 9.153 -7.932 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -13.306 8.476 -6.319 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -14.080 7.442 -7.524 1.00 0.00 H new ATOM 361 N LEU A 28 -8.322 5.765 -4.618 1.00 0.00 N ATOM 362 CA LEU A 28 -7.243 4.838 -4.292 1.00 0.00 C ATOM 363 C LEU A 28 -7.762 3.670 -3.460 1.00 0.00 C ATOM 364 O LEU A 28 -7.565 2.507 -3.815 1.00 0.00 O ATOM 365 CB LEU A 28 -6.131 5.565 -3.534 1.00 0.00 C ATOM 366 CG LEU A 28 -4.974 4.695 -3.043 1.00 0.00 C ATOM 367 CD1 LEU A 28 -4.152 4.188 -4.218 1.00 0.00 C ATOM 368 CD2 LEU A 28 -4.097 5.472 -2.072 1.00 0.00 C ATOM 0 H LEU A 28 -8.247 6.676 -4.165 1.00 0.00 H new ATOM 0 HA LEU A 28 -6.840 4.445 -5.225 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.725 6.342 -4.182 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -6.573 6.066 -2.673 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.389 3.835 -2.518 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.333 3.571 -3.849 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.786 3.594 -4.876 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.747 5.035 -4.771 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.279 4.837 -1.733 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.691 6.351 -2.572 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.693 5.785 -1.214 1.00 0.00 H new ATOM 380 N ILE A 29 -8.427 3.987 -2.355 1.00 0.00 N ATOM 381 CA ILE A 29 -8.978 2.964 -1.475 1.00 0.00 C ATOM 382 C ILE A 29 -9.674 1.867 -2.275 1.00 0.00 C ATOM 383 O ILE A 29 -9.421 0.680 -2.071 1.00 0.00 O ATOM 384 CB ILE A 29 -9.978 3.564 -0.470 1.00 0.00 C ATOM 385 CG1 ILE A 29 -9.263 4.526 0.482 1.00 0.00 C ATOM 386 CG2 ILE A 29 -10.673 2.458 0.310 1.00 0.00 C ATOM 387 CD1 ILE A 29 -10.204 5.301 1.377 1.00 0.00 C ATOM 0 H ILE A 29 -8.598 4.944 -2.047 1.00 0.00 H new ATOM 0 HA ILE A 29 -8.139 2.535 -0.927 1.00 0.00 H new ATOM 0 HB ILE A 29 -10.734 4.123 -1.022 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -8.568 3.961 1.102 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -8.669 5.229 -0.103 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -11.377 2.898 1.016 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -11.210 1.808 -0.381 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -9.930 1.874 0.854 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -9.628 5.962 2.024 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -10.883 5.894 0.764 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -10.780 4.606 1.988 1.00 0.00 H new ATOM 399 N VAL A 30 -10.550 2.274 -3.187 1.00 0.00 N ATOM 400 CA VAL A 30 -11.281 1.327 -4.021 1.00 0.00 C ATOM 401 C VAL A 30 -10.343 0.595 -4.973 1.00 0.00 C ATOM 402 O VAL A 30 -10.500 -0.602 -5.219 1.00 0.00 O ATOM 403 CB VAL A 30 -12.379 2.031 -4.840 1.00 0.00 C ATOM 404 CG1 VAL A 30 -13.097 1.035 -5.739 1.00 0.00 C ATOM 405 CG2 VAL A 30 -13.364 2.734 -3.917 1.00 0.00 C ATOM 0 H VAL A 30 -10.771 3.253 -3.368 1.00 0.00 H new ATOM 0 HA VAL A 30 -11.746 0.606 -3.348 1.00 0.00 H new ATOM 0 HB VAL A 30 -11.909 2.783 -5.474 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -13.869 1.551 -6.310 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -12.381 0.582 -6.424 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -13.556 0.258 -5.128 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -14.133 3.226 -4.512 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -13.829 2.002 -3.256 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -12.836 3.478 -3.320 1.00 0.00 H new ATOM 415 N HIS A 31 -9.366 1.321 -5.507 1.00 0.00 N ATOM 416 CA HIS A 31 -8.400 0.740 -6.432 1.00 0.00 C ATOM 417 C HIS A 31 -7.682 -0.447 -5.795 1.00 0.00 C ATOM 418 O HIS A 31 -7.565 -1.511 -6.402 1.00 0.00 O ATOM 419 CB HIS A 31 -7.381 1.793 -6.867 1.00 0.00 C ATOM 420 CG HIS A 31 -6.233 1.230 -7.648 1.00 0.00 C ATOM 421 ND1 HIS A 31 -6.308 0.943 -8.995 1.00 0.00 N ATOM 422 CD2 HIS A 31 -4.977 0.903 -7.264 1.00 0.00 C ATOM 423 CE1 HIS A 31 -5.148 0.462 -9.405 1.00 0.00 C ATOM 424 NE2 HIS A 31 -4.323 0.428 -8.374 1.00 0.00 N ATOM 0 H HIS A 31 -9.222 2.312 -5.315 1.00 0.00 H new ATOM 0 HA HIS A 31 -8.942 0.386 -7.309 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -7.886 2.547 -7.471 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -6.994 2.300 -5.983 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -7.130 1.081 -9.583 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -4.566 0.998 -6.270 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -4.914 0.150 -10.412 1.00 0.00 H new ATOM 432 N GLN A 32 -7.205 -0.255 -4.570 1.00 0.00 N ATOM 433 CA GLN A 32 -6.498 -1.309 -3.852 1.00 0.00 C ATOM 434 C GLN A 32 -7.278 -2.619 -3.902 1.00 0.00 C ATOM 435 O GLN A 32 -6.692 -3.702 -3.891 1.00 0.00 O ATOM 436 CB GLN A 32 -6.264 -0.896 -2.398 1.00 0.00 C ATOM 437 CG GLN A 32 -5.111 0.079 -2.220 1.00 0.00 C ATOM 438 CD GLN A 32 -4.905 0.482 -0.773 1.00 0.00 C ATOM 439 OE1 GLN A 32 -3.805 0.360 -0.234 1.00 0.00 O ATOM 440 NE2 GLN A 32 -5.965 0.965 -0.136 1.00 0.00 N ATOM 0 H GLN A 32 -7.295 0.620 -4.054 1.00 0.00 H new ATOM 0 HA GLN A 32 -5.535 -1.462 -4.338 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -7.175 -0.444 -2.006 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -6.070 -1.788 -1.802 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -4.195 -0.374 -2.601 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -5.299 0.971 -2.818 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -6.858 1.049 -0.622 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -5.887 1.252 0.840 1.00 0.00 H new ATOM 449 N ARG A 33 -8.601 -2.512 -3.956 1.00 0.00 N ATOM 450 CA ARG A 33 -9.461 -3.688 -4.006 1.00 0.00 C ATOM 451 C ARG A 33 -9.703 -4.124 -5.449 1.00 0.00 C ATOM 452 O ARG A 33 -10.807 -4.534 -5.807 1.00 0.00 O ATOM 453 CB ARG A 33 -10.797 -3.399 -3.319 1.00 0.00 C ATOM 454 CG ARG A 33 -10.653 -2.937 -1.878 1.00 0.00 C ATOM 455 CD ARG A 33 -12.008 -2.684 -1.237 1.00 0.00 C ATOM 456 NE ARG A 33 -12.541 -3.881 -0.591 1.00 0.00 N ATOM 457 CZ ARG A 33 -12.049 -4.390 0.533 1.00 0.00 C ATOM 458 NH1 ARG A 33 -11.019 -3.809 1.133 1.00 0.00 N ATOM 459 NH2 ARG A 33 -12.588 -5.483 1.059 1.00 0.00 N ATOM 0 H ARG A 33 -9.101 -1.623 -3.966 1.00 0.00 H new ATOM 0 HA ARG A 33 -8.957 -4.498 -3.479 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -11.329 -2.635 -3.885 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -11.411 -4.299 -3.343 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -10.113 -3.691 -1.305 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -10.057 -2.025 -1.845 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -11.917 -1.885 -0.501 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -12.710 -2.339 -1.997 1.00 0.00 H new ATOM 0 HE ARG A 33 -13.334 -4.352 -1.027 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -10.602 -2.969 0.732 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -10.643 -4.202 1.996 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -13.380 -5.932 0.600 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -12.210 -5.873 1.922 1.00 0.00 H new