USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 178 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 120:sc= 0.259 USER MOD Set 1.2: A 18 CYS SG : rot -37:sc= -1.47 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -5.24! C(o=-15!,f=-18!) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -8.31! C(o=-15!,f=-16!) USER MOD Single : A 13 HIS :FLIP no HD1:sc= -2.67 F(o=-3.7!,f=-2.7) USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=-0.0018) USER MOD Single : A 16 HIS : no HD1:sc= -0.0218 X(o=-0.022,f=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc=-0.00517 USER MOD Single : A 27 HIS : no HD1:sc= -5.53! C(o=-5.5!,f=-5.1!) USER MOD Single : A 29 ASN : amide:sc= -0.11 K(o=-0.11,f=-1.8!) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 GLN : amide:sc= -0.0376 K(o=-0.038,f=-1.5) USER MOD ----------------------------------------------------------------- ATOM 135 N HIS A 13 -8.643 -0.492 -1.635 1.00 0.00 N ATOM 136 CA HIS A 13 -7.646 0.548 -1.861 1.00 0.00 C ATOM 137 C HIS A 13 -6.277 0.110 -1.347 1.00 0.00 C ATOM 138 O HIS A 13 -5.997 0.196 -0.152 1.00 0.00 O ATOM 139 CB HIS A 13 -8.069 1.848 -1.176 1.00 0.00 C ATOM 140 CG HIS A 13 -9.542 2.110 -1.247 1.00 0.00 C ATOM 141 ND1 HIS A 13 -10.476 2.183 -0.271 1.00 0.00 N flip ATOM 142 CD2 HIS A 13 -10.210 2.334 -2.433 1.00 0.00 C flip ATOM 143 CE1 HIS A 13 -11.680 2.447 -0.878 1.00 0.00 C flip ATOM 144 NE2 HIS A 13 -11.491 2.534 -2.182 1.00 0.00 N flip ATOM 0 HA HIS A 13 -7.573 0.719 -2.935 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -7.764 1.814 -0.130 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -7.537 2.681 -1.636 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -9.756 2.344 -3.413 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -12.627 2.564 -0.371 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -12.212 2.724 -2.878 1.00 0.00 H new ATOM 152 N GLN A 14 -5.431 -0.359 -2.258 1.00 0.00 N ATOM 153 CA GLN A 14 -4.093 -0.812 -1.896 1.00 0.00 C ATOM 154 C GLN A 14 -3.052 0.255 -2.217 1.00 0.00 C ATOM 155 O GLN A 14 -3.116 0.906 -3.260 1.00 0.00 O ATOM 156 CB GLN A 14 -3.754 -2.110 -2.631 1.00 0.00 C ATOM 157 CG GLN A 14 -2.322 -2.572 -2.419 1.00 0.00 C ATOM 158 CD GLN A 14 -2.055 -3.938 -3.021 1.00 0.00 C ATOM 159 OE1 GLN A 14 -2.698 -4.924 -2.661 1.00 0.00 O ATOM 160 NE2 GLN A 14 -1.101 -4.003 -3.943 1.00 0.00 N ATOM 0 H GLN A 14 -5.648 -0.435 -3.252 1.00 0.00 H new ATOM 0 HA GLN A 14 -4.078 -0.997 -0.822 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -4.433 -2.895 -2.298 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -3.928 -1.970 -3.698 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -1.640 -1.845 -2.860 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -2.108 -2.602 -1.351 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -0.593 -3.160 -4.211 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -0.877 -4.896 -4.383 1.00 0.00 H new ATOM 169 N CYS A 15 -2.093 0.430 -1.313 1.00 0.00 N ATOM 170 CA CYS A 15 -1.038 1.419 -1.499 1.00 0.00 C ATOM 171 C CYS A 15 -0.070 0.982 -2.595 1.00 0.00 C ATOM 172 O CYS A 15 -0.021 -0.192 -2.962 1.00 0.00 O ATOM 173 CB CYS A 15 -0.278 1.637 -0.189 1.00 0.00 C ATOM 174 SG CYS A 15 0.879 3.043 -0.225 1.00 0.00 S ATOM 0 H CYS A 15 -2.025 -0.101 -0.444 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.503 2.357 -1.802 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.998 1.793 0.614 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.277 0.730 0.052 1.00 0.00 H new ATOM 0 HG CYS A 15 0.541 3.907 0.686 1.00 0.00 H new ATOM 179 N HIS A 16 0.698 1.935 -3.112 1.00 0.00 N ATOM 180 CA HIS A 16 1.666 1.649 -4.166 1.00 0.00 C ATOM 181 C HIS A 16 3.093 1.768 -3.639 1.00 0.00 C ATOM 182 O HIS A 16 4.018 1.167 -4.185 1.00 0.00 O ATOM 183 CB HIS A 16 1.464 2.600 -5.345 1.00 0.00 C ATOM 184 CG HIS A 16 1.974 2.060 -6.645 1.00 0.00 C ATOM 185 ND1 HIS A 16 2.868 2.741 -7.444 1.00 0.00 N ATOM 186 CD2 HIS A 16 1.713 0.895 -7.283 1.00 0.00 C ATOM 187 CE1 HIS A 16 3.133 2.019 -8.519 1.00 0.00 C ATOM 188 NE2 HIS A 16 2.445 0.894 -8.445 1.00 0.00 N ATOM 0 H HIS A 16 0.669 2.912 -2.819 1.00 0.00 H new ATOM 0 HA HIS A 16 1.506 0.625 -4.504 1.00 0.00 H new ATOM 0 HB2 HIS A 16 0.401 2.821 -5.445 1.00 0.00 H new ATOM 0 HB3 HIS A 16 1.967 3.543 -5.131 1.00 0.00 H new ATOM 0 HD2 HIS A 16 1.052 0.112 -6.942 1.00 0.00 H new ATOM 0 HE1 HIS A 16 3.799 2.301 -9.321 1.00 0.00 H new ATOM 0 HE2 HIS A 16 2.456 0.146 -9.138 1.00 0.00 H new ATOM 196 N GLU A 17 3.264 2.550 -2.577 1.00 0.00 N ATOM 197 CA GLU A 17 4.579 2.749 -1.980 1.00 0.00 C ATOM 198 C GLU A 17 5.039 1.492 -1.246 1.00 0.00 C ATOM 199 O GLU A 17 6.201 1.097 -1.336 1.00 0.00 O ATOM 200 CB GLU A 17 4.550 3.935 -1.013 1.00 0.00 C ATOM 201 CG GLU A 17 3.834 5.155 -1.568 1.00 0.00 C ATOM 202 CD GLU A 17 4.475 5.679 -2.839 1.00 0.00 C ATOM 203 OE1 GLU A 17 5.709 5.549 -2.978 1.00 0.00 O ATOM 204 OE2 GLU A 17 3.742 6.219 -3.694 1.00 0.00 O ATOM 0 H GLU A 17 2.509 3.055 -2.113 1.00 0.00 H new ATOM 0 HA GLU A 17 5.286 2.960 -2.782 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.062 3.627 -0.088 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.573 4.210 -0.757 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.793 4.901 -1.768 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.831 5.943 -0.815 1.00 0.00 H new ATOM 211 N CYS A 18 4.118 0.869 -0.518 1.00 0.00 N ATOM 212 CA CYS A 18 4.427 -0.342 0.233 1.00 0.00 C ATOM 213 C CYS A 18 3.538 -1.500 -0.213 1.00 0.00 C ATOM 214 O CYS A 18 3.999 -2.633 -0.350 1.00 0.00 O ATOM 215 CB CYS A 18 4.249 -0.097 1.732 1.00 0.00 C ATOM 216 SG CYS A 18 2.570 0.426 2.206 1.00 0.00 S ATOM 0 H CYS A 18 3.151 1.183 -0.432 1.00 0.00 H new ATOM 0 HA CYS A 18 5.466 -0.607 0.036 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.499 -1.011 2.271 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.959 0.666 2.051 1.00 0.00 H new ATOM 0 HG CYS A 18 2.088 1.217 1.294 1.00 0.00 H new ATOM 221 N GLY A 19 2.261 -1.207 -0.438 1.00 0.00 N ATOM 222 CA GLY A 19 1.328 -2.233 -0.866 1.00 0.00 C ATOM 223 C GLY A 19 0.381 -2.653 0.241 1.00 0.00 C ATOM 224 O GLY A 19 -0.078 -3.794 0.273 1.00 0.00 O ATOM 0 H GLY A 19 1.856 -0.277 -0.331 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.750 -1.864 -1.714 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.884 -3.103 -1.214 1.00 0.00 H new ATOM 228 N ARG A 20 0.089 -1.729 1.150 1.00 0.00 N ATOM 229 CA ARG A 20 -0.807 -2.010 2.265 1.00 0.00 C ATOM 230 C ARG A 20 -2.261 -2.034 1.801 1.00 0.00 C ATOM 231 O ARG A 20 -2.577 -1.600 0.694 1.00 0.00 O ATOM 232 CB ARG A 20 -0.629 -0.964 3.367 1.00 0.00 C ATOM 233 CG ARG A 20 0.432 -1.332 4.390 1.00 0.00 C ATOM 234 CD ARG A 20 0.166 -0.667 5.732 1.00 0.00 C ATOM 235 NE ARG A 20 -1.057 -1.164 6.356 1.00 0.00 N ATOM 236 CZ ARG A 20 -1.271 -1.151 7.667 1.00 0.00 C ATOM 237 NH1 ARG A 20 -0.348 -0.669 8.488 1.00 0.00 N ATOM 238 NH2 ARG A 20 -2.410 -1.621 8.160 1.00 0.00 N ATOM 0 H ARG A 20 0.460 -0.779 1.136 1.00 0.00 H new ATOM 0 HA ARG A 20 -0.554 -2.993 2.663 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -0.366 -0.009 2.911 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -1.581 -0.822 3.878 1.00 0.00 H new ATOM 0 HG2 ARG A 20 0.456 -2.414 4.517 1.00 0.00 H new ATOM 0 HG3 ARG A 20 1.413 -1.032 4.022 1.00 0.00 H new ATOM 0 HD2 ARG A 20 1.011 -0.844 6.398 1.00 0.00 H new ATOM 0 HD3 ARG A 20 0.090 0.411 5.593 1.00 0.00 H new ATOM 0 HE ARG A 20 -1.787 -1.542 5.752 1.00 0.00 H new ATOM 0 HH11 ARG A 20 0.529 -0.307 8.113 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -0.515 -0.660 9.494 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -3.123 -1.993 7.532 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -2.573 -1.610 9.167 1.00 0.00 H new ATOM 252 N GLY A 21 -3.141 -2.546 2.656 1.00 0.00 N ATOM 253 CA GLY A 21 -4.550 -2.618 2.316 1.00 0.00 C ATOM 254 C GLY A 21 -5.430 -1.933 3.342 1.00 0.00 C ATOM 255 O GLY A 21 -5.309 -2.184 4.542 1.00 0.00 O ATOM 0 H GLY A 21 -2.903 -2.912 3.578 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -4.709 -2.158 1.341 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -4.846 -3.663 2.228 1.00 0.00 H new ATOM 259 N PHE A 22 -6.318 -1.063 2.872 1.00 0.00 N ATOM 260 CA PHE A 22 -7.220 -0.337 3.758 1.00 0.00 C ATOM 261 C PHE A 22 -8.659 -0.419 3.256 1.00 0.00 C ATOM 262 O PHE A 22 -8.967 0.014 2.145 1.00 0.00 O ATOM 263 CB PHE A 22 -6.791 1.127 3.870 1.00 0.00 C ATOM 264 CG PHE A 22 -5.369 1.302 4.323 1.00 0.00 C ATOM 265 CD1 PHE A 22 -4.331 1.296 3.405 1.00 0.00 C ATOM 266 CD2 PHE A 22 -5.071 1.472 5.665 1.00 0.00 C ATOM 267 CE1 PHE A 22 -3.022 1.456 3.819 1.00 0.00 C ATOM 268 CE2 PHE A 22 -3.764 1.632 6.085 1.00 0.00 C ATOM 269 CZ PHE A 22 -2.738 1.625 5.160 1.00 0.00 C ATOM 0 H PHE A 22 -6.432 -0.844 1.882 1.00 0.00 H new ATOM 0 HA PHE A 22 -7.170 -0.800 4.744 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.917 1.609 2.901 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.452 1.639 4.569 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.547 1.165 2.355 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -5.870 1.480 6.392 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.221 1.449 3.094 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -3.545 1.762 7.135 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.716 1.751 5.485 1.00 0.00 H new ATOM 279 N THR A 23 -9.537 -0.980 4.082 1.00 0.00 N ATOM 280 CA THR A 23 -10.942 -1.121 3.722 1.00 0.00 C ATOM 281 C THR A 23 -11.557 0.228 3.367 1.00 0.00 C ATOM 282 O THR A 23 -12.265 0.355 2.367 1.00 0.00 O ATOM 283 CB THR A 23 -11.753 -1.757 4.867 1.00 0.00 C ATOM 284 OG1 THR A 23 -11.178 -3.016 5.235 1.00 0.00 O ATOM 285 CG2 THR A 23 -13.204 -1.958 4.455 1.00 0.00 C ATOM 0 H THR A 23 -9.299 -1.344 5.005 1.00 0.00 H new ATOM 0 HA THR A 23 -10.981 -1.775 2.851 1.00 0.00 H new ATOM 0 HB THR A 23 -11.724 -1.081 5.722 1.00 0.00 H new ATOM 0 HG1 THR A 23 -11.699 -3.413 5.965 1.00 0.00 H new ATOM 0 HG21 THR A 23 -13.757 -2.408 5.279 1.00 0.00 H new ATOM 0 HG22 THR A 23 -13.648 -0.995 4.204 1.00 0.00 H new ATOM 0 HG23 THR A 23 -13.248 -2.615 3.587 1.00 0.00 H new ATOM 293 N LEU A 24 -11.284 1.233 4.192 1.00 0.00 N ATOM 294 CA LEU A 24 -11.811 2.574 3.964 1.00 0.00 C ATOM 295 C LEU A 24 -10.841 3.405 3.130 1.00 0.00 C ATOM 296 O LEU A 24 -9.632 3.387 3.361 1.00 0.00 O ATOM 297 CB LEU A 24 -12.080 3.271 5.299 1.00 0.00 C ATOM 298 CG LEU A 24 -13.330 2.817 6.053 1.00 0.00 C ATOM 299 CD1 LEU A 24 -13.259 3.245 7.510 1.00 0.00 C ATOM 300 CD2 LEU A 24 -14.583 3.374 5.392 1.00 0.00 C ATOM 0 H LEU A 24 -10.701 1.145 5.024 1.00 0.00 H new ATOM 0 HA LEU A 24 -12.748 2.482 3.414 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -11.215 3.120 5.945 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -12.159 4.343 5.117 1.00 0.00 H new ATOM 0 HG LEU A 24 -13.378 1.729 6.017 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -14.157 2.913 8.031 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -12.382 2.798 7.978 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -13.187 4.331 7.567 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -15.463 3.041 5.942 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -14.543 4.463 5.396 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -14.641 3.017 4.364 1.00 0.00 H new ATOM 312 N LYS A 25 -11.380 4.135 2.159 1.00 0.00 N ATOM 313 CA LYS A 25 -10.564 4.976 1.291 1.00 0.00 C ATOM 314 C LYS A 25 -9.781 6.000 2.106 1.00 0.00 C ATOM 315 O LYS A 25 -8.582 6.186 1.899 1.00 0.00 O ATOM 316 CB LYS A 25 -11.446 5.692 0.265 1.00 0.00 C ATOM 317 CG LYS A 25 -10.659 6.445 -0.793 1.00 0.00 C ATOM 318 CD LYS A 25 -10.081 5.502 -1.835 1.00 0.00 C ATOM 319 CE LYS A 25 -9.374 6.264 -2.945 1.00 0.00 C ATOM 320 NZ LYS A 25 -10.302 6.615 -4.056 1.00 0.00 N ATOM 0 H LYS A 25 -12.379 4.161 1.953 1.00 0.00 H new ATOM 0 HA LYS A 25 -9.855 4.335 0.767 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -12.088 4.959 -0.224 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -12.100 6.391 0.786 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -11.307 7.174 -1.280 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -9.852 7.003 -0.319 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -9.380 4.817 -1.358 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -10.880 4.895 -2.261 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -8.935 7.175 -2.538 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -8.554 5.661 -3.334 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -9.782 7.133 -4.792 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -10.702 5.745 -4.462 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -11.071 7.212 -3.690 1.00 0.00 H new ATOM 334 N SER A 26 -10.466 6.661 3.034 1.00 0.00 N ATOM 335 CA SER A 26 -9.834 7.667 3.879 1.00 0.00 C ATOM 336 C SER A 26 -8.601 7.097 4.574 1.00 0.00 C ATOM 337 O SER A 26 -7.531 7.705 4.561 1.00 0.00 O ATOM 338 CB SER A 26 -10.827 8.185 4.921 1.00 0.00 C ATOM 339 OG SER A 26 -11.387 7.118 5.667 1.00 0.00 O ATOM 0 H SER A 26 -11.459 6.518 3.220 1.00 0.00 H new ATOM 0 HA SER A 26 -9.521 8.495 3.243 1.00 0.00 H new ATOM 0 HB2 SER A 26 -10.323 8.879 5.594 1.00 0.00 H new ATOM 0 HB3 SER A 26 -11.622 8.742 4.425 1.00 0.00 H new ATOM 0 HG SER A 26 -12.017 7.476 6.327 1.00 0.00 H new ATOM 345 N HIS A 27 -8.761 5.925 5.180 1.00 0.00 N ATOM 346 CA HIS A 27 -7.661 5.271 5.881 1.00 0.00 C ATOM 347 C HIS A 27 -6.389 5.297 5.039 1.00 0.00 C ATOM 348 O HIS A 27 -5.375 5.867 5.445 1.00 0.00 O ATOM 349 CB HIS A 27 -8.032 3.828 6.221 1.00 0.00 C ATOM 350 CG HIS A 27 -8.920 3.704 7.421 1.00 0.00 C ATOM 351 ND1 HIS A 27 -9.710 2.600 7.663 1.00 0.00 N ATOM 352 CD2 HIS A 27 -9.138 4.554 8.452 1.00 0.00 C ATOM 353 CE1 HIS A 27 -10.378 2.777 8.789 1.00 0.00 C ATOM 354 NE2 HIS A 27 -10.048 3.955 9.288 1.00 0.00 N ATOM 0 H HIS A 27 -9.641 5.409 5.200 1.00 0.00 H new ATOM 0 HA HIS A 27 -7.475 5.818 6.805 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -8.530 3.378 5.362 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -7.119 3.258 6.394 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -8.681 5.523 8.591 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -11.075 2.078 9.227 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -10.410 4.355 10.154 1.00 0.00 H new ATOM 362 N LEU A 28 -6.449 4.676 3.866 1.00 0.00 N ATOM 363 CA LEU A 28 -5.301 4.627 2.967 1.00 0.00 C ATOM 364 C LEU A 28 -4.737 6.024 2.727 1.00 0.00 C ATOM 365 O LEU A 28 -3.533 6.247 2.849 1.00 0.00 O ATOM 366 CB LEU A 28 -5.699 3.990 1.635 1.00 0.00 C ATOM 367 CG LEU A 28 -4.673 4.096 0.507 1.00 0.00 C ATOM 368 CD1 LEU A 28 -3.445 3.256 0.821 1.00 0.00 C ATOM 369 CD2 LEU A 28 -5.289 3.669 -0.818 1.00 0.00 C ATOM 0 H LEU A 28 -7.280 4.200 3.515 1.00 0.00 H new ATOM 0 HA LEU A 28 -4.528 4.019 3.437 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.910 2.935 1.809 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -6.628 4.450 1.298 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.363 5.138 0.421 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.726 3.344 0.007 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.990 3.609 1.747 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.738 2.212 0.935 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.544 3.751 -1.609 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.628 2.636 -0.745 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -6.137 4.314 -1.050 1.00 0.00 H new ATOM 381 N ASN A 29 -5.616 6.961 2.388 1.00 0.00 N ATOM 382 CA ASN A 29 -5.206 8.337 2.133 1.00 0.00 C ATOM 383 C ASN A 29 -4.258 8.833 3.220 1.00 0.00 C ATOM 384 O ASN A 29 -3.153 9.292 2.932 1.00 0.00 O ATOM 385 CB ASN A 29 -6.431 9.250 2.053 1.00 0.00 C ATOM 386 CG ASN A 29 -6.181 10.481 1.204 1.00 0.00 C ATOM 387 OD1 ASN A 29 -5.111 10.635 0.614 1.00 0.00 O ATOM 388 ND2 ASN A 29 -7.169 11.366 1.139 1.00 0.00 N ATOM 0 H ASN A 29 -6.617 6.793 2.283 1.00 0.00 H new ATOM 0 HA ASN A 29 -4.680 8.362 1.179 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -7.271 8.691 1.639 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -6.717 9.558 3.059 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -7.058 12.214 0.584 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -8.039 11.197 1.644 1.00 0.00 H new ATOM 395 N GLN A 30 -4.698 8.735 4.471 1.00 0.00 N ATOM 396 CA GLN A 30 -3.888 9.174 5.601 1.00 0.00 C ATOM 397 C GLN A 30 -2.624 8.330 5.725 1.00 0.00 C ATOM 398 O GLN A 30 -1.599 8.799 6.220 1.00 0.00 O ATOM 399 CB GLN A 30 -4.698 9.094 6.897 1.00 0.00 C ATOM 400 CG GLN A 30 -3.922 9.533 8.127 1.00 0.00 C ATOM 401 CD GLN A 30 -4.546 9.040 9.418 1.00 0.00 C ATOM 402 OE1 GLN A 30 -4.145 8.009 9.960 1.00 0.00 O ATOM 403 NE2 GLN A 30 -5.532 9.775 9.918 1.00 0.00 N ATOM 0 H GLN A 30 -5.610 8.356 4.727 1.00 0.00 H new ATOM 0 HA GLN A 30 -3.596 10.209 5.426 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -5.588 9.715 6.798 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -5.039 8.069 7.040 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -2.899 9.163 8.058 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -3.866 10.621 8.147 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -5.832 10.622 9.435 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -5.990 9.493 10.785 1.00 0.00 H new ATOM 412 N HIS A 31 -2.704 7.082 5.273 1.00 0.00 N ATOM 413 CA HIS A 31 -1.566 6.173 5.334 1.00 0.00 C ATOM 414 C HIS A 31 -0.471 6.607 4.364 1.00 0.00 C ATOM 415 O HIS A 31 0.680 6.792 4.756 1.00 0.00 O ATOM 416 CB HIS A 31 -2.009 4.745 5.014 1.00 0.00 C ATOM 417 CG HIS A 31 -0.936 3.911 4.386 1.00 0.00 C ATOM 418 ND1 HIS A 31 0.012 3.227 5.119 1.00 0.00 N ATOM 419 CD2 HIS A 31 -0.663 3.650 3.086 1.00 0.00 C ATOM 420 CE1 HIS A 31 0.821 2.584 4.296 1.00 0.00 C ATOM 421 NE2 HIS A 31 0.433 2.824 3.057 1.00 0.00 N ATOM 0 H HIS A 31 -3.545 6.678 4.861 1.00 0.00 H new ATOM 0 HA HIS A 31 -1.163 6.203 6.346 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.342 4.262 5.933 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -2.868 4.782 4.344 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -1.207 4.023 2.230 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.658 1.967 4.587 1.00 0.00 H new ATOM 0 HE2 HIS A 31 0.876 2.456 2.215 1.00 0.00 H new ATOM 429 N GLN A 32 -0.839 6.767 3.097 1.00 0.00 N ATOM 430 CA GLN A 32 0.112 7.178 2.071 1.00 0.00 C ATOM 431 C GLN A 32 1.013 8.298 2.582 1.00 0.00 C ATOM 432 O GLN A 32 2.119 8.495 2.080 1.00 0.00 O ATOM 433 CB GLN A 32 -0.628 7.636 0.813 1.00 0.00 C ATOM 434 CG GLN A 32 -1.174 6.490 -0.022 1.00 0.00 C ATOM 435 CD GLN A 32 -2.225 6.942 -1.017 1.00 0.00 C ATOM 436 OE1 GLN A 32 -3.107 7.735 -0.689 1.00 0.00 O ATOM 437 NE2 GLN A 32 -2.135 6.439 -2.243 1.00 0.00 N ATOM 0 H GLN A 32 -1.789 6.618 2.756 1.00 0.00 H new ATOM 0 HA GLN A 32 0.735 6.319 1.824 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -1.452 8.288 1.103 1.00 0.00 H new ATOM 0 HB3 GLN A 32 0.049 8.231 0.200 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.353 6.013 -0.558 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -1.604 5.737 0.638 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.387 5.784 -2.472 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.814 6.708 -2.956 1.00 0.00 H new ATOM 446 N ARG A 33 0.531 9.028 3.582 1.00 0.00 N ATOM 447 CA ARG A 33 1.292 10.129 4.160 1.00 0.00 C ATOM 448 C ARG A 33 2.675 9.661 4.604 1.00 0.00 C ATOM 449 O ARG A 33 3.672 10.352 4.393 1.00 0.00 O ATOM 450 CB ARG A 33 0.539 10.730 5.349 1.00 0.00 C ATOM 451 CG ARG A 33 -0.785 11.371 4.970 1.00 0.00 C ATOM 452 CD ARG A 33 -1.228 12.390 6.008 1.00 0.00 C ATOM 453 NE ARG A 33 -0.268 13.480 6.150 1.00 0.00 N ATOM 454 CZ ARG A 33 -0.570 14.662 6.675 1.00 0.00 C ATOM 455 NH1 ARG A 33 -1.800 14.905 7.106 1.00 0.00 N ATOM 456 NH2 ARG A 33 0.359 15.605 6.770 1.00 0.00 N ATOM 0 H ARG A 33 -0.383 8.877 4.009 1.00 0.00 H new ATOM 0 HA ARG A 33 1.415 10.894 3.393 1.00 0.00 H new ATOM 0 HB2 ARG A 33 0.356 9.948 6.086 1.00 0.00 H new ATOM 0 HB3 ARG A 33 1.171 11.478 5.828 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -0.690 11.857 3.999 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -1.548 10.599 4.867 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -2.199 12.797 5.725 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -1.358 11.894 6.970 1.00 0.00 H new ATOM 0 HE ARG A 33 0.688 13.326 5.828 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -2.517 14.183 7.035 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -2.029 15.814 7.509 1.00 0.00 H new ATOM 0 HH21 ARG A 33 1.307 15.423 6.440 1.00 0.00 H new ATOM 0 HH22 ARG A 33 0.125 16.512 7.173 1.00 0.00 H new ATOM 470 N ILE A 34 2.726 8.484 5.219 1.00 0.00 N ATOM 471 CA ILE A 34 3.986 7.924 5.691 1.00 0.00 C ATOM 472 C ILE A 34 5.053 7.975 4.603 1.00 0.00 C ATOM 473 O ILE A 34 6.246 8.074 4.892 1.00 0.00 O ATOM 474 CB ILE A 34 3.814 6.466 6.158 1.00 0.00 C ATOM 475 CG1 ILE A 34 3.564 5.550 4.959 1.00 0.00 C ATOM 476 CG2 ILE A 34 2.673 6.362 7.159 1.00 0.00 C ATOM 477 CD1 ILE A 34 3.436 4.089 5.331 1.00 0.00 C ATOM 0 H ILE A 34 1.910 7.900 5.402 1.00 0.00 H new ATOM 0 HA ILE A 34 4.304 8.533 6.537 1.00 0.00 H new ATOM 0 HB ILE A 34 4.733 6.146 6.650 1.00 0.00 H new ATOM 0 HG12 ILE A 34 2.653 5.869 4.452 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.382 5.665 4.247 1.00 0.00 H new ATOM 0 HG21 ILE A 34 2.564 5.326 7.480 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.890 6.989 8.024 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.747 6.697 6.691 1.00 0.00 H new ATOM 0 HD11 ILE A 34 3.260 3.499 4.432 1.00 0.00 H new ATOM 0 HD12 ILE A 34 4.356 3.754 5.811 1.00 0.00 H new ATOM 0 HD13 ILE A 34 2.600 3.961 6.019 1.00 0.00 H new ATOM 489 N HIS A 35 4.615 7.907 3.349 1.00 0.00 N ATOM 490 CA HIS A 35 5.533 7.948 2.216 1.00 0.00 C ATOM 491 C HIS A 35 5.676 9.371 1.684 1.00 0.00 C ATOM 492 O HIS A 35 6.740 9.762 1.205 1.00 0.00 O ATOM 493 CB HIS A 35 5.044 7.021 1.103 1.00 0.00 C ATOM 494 CG HIS A 35 4.638 5.664 1.589 1.00 0.00 C ATOM 495 ND1 HIS A 35 5.535 4.747 2.097 1.00 0.00 N ATOM 496 CD2 HIS A 35 3.423 5.069 1.644 1.00 0.00 C ATOM 497 CE1 HIS A 35 4.890 3.648 2.442 1.00 0.00 C ATOM 498 NE2 HIS A 35 3.607 3.817 2.178 1.00 0.00 N ATOM 0 H HIS A 35 3.631 7.823 3.092 1.00 0.00 H new ATOM 0 HA HIS A 35 6.510 7.608 2.559 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.196 7.486 0.600 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.834 6.911 0.360 1.00 0.00 H new ATOM 0 HD2 HIS A 35 2.484 5.499 1.327 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.336 2.761 2.868 1.00 0.00 H new ATOM 0 HE2 HIS A 35 2.872 3.129 2.344 1.00 0.00 H new