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= 0.133 USER MOD Set 1.2: A 18 CYS SG : rot -43:sc= -0.834 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -4.26 K(o=-11,f=-13) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -6.08! C(o=-11!,f=-11!) USER MOD Single : A 13 HIS : no HD1:sc= -4.59! C(o=-4.6!,f=-5.4!) USER MOD Single : A 14 GLN : amide:sc= -1.52 K(o=-1.5,f=-2.1!) USER MOD Single : A 16 HIS :FLIP no HD1:sc= -0.0231 F(o=-1.1,f=-0.023) USER MOD Single : A 23 THR OG1 : rot 180:sc= -2.5! USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -4.96! C(o=-5!,f=-4.9!) USER MOD Single : A 29 ASN : amide:sc= -0.345 K(o=-0.35,f=-2.3!) USER MOD Single : A 30 GLN : amide:sc= -0.141 K(o=-0.14,f=-1.9!) USER MOD Single : A 32 GLN : amide:sc= 0 K(o=0,f=-1) USER MOD ----------------------------------------------------------------- ATOM 135 N HIS A 13 -8.849 -0.620 -1.349 1.00 0.00 N ATOM 136 CA HIS A 13 -7.827 0.363 -1.691 1.00 0.00 C ATOM 137 C HIS A 13 -6.467 -0.052 -1.137 1.00 0.00 C ATOM 138 O HIS A 13 -6.273 -0.109 0.077 1.00 0.00 O ATOM 139 CB HIS A 13 -8.213 1.740 -1.149 1.00 0.00 C ATOM 140 CG HIS A 13 -9.655 2.084 -1.361 1.00 0.00 C ATOM 141 ND1 HIS A 13 -10.168 2.459 -2.585 1.00 0.00 N ATOM 142 CD2 HIS A 13 -10.696 2.108 -0.495 1.00 0.00 C ATOM 143 CE1 HIS A 13 -11.461 2.699 -2.463 1.00 0.00 C ATOM 144 NE2 HIS A 13 -11.806 2.493 -1.205 1.00 0.00 N ATOM 0 HA HIS A 13 -7.756 0.415 -2.777 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -7.992 1.776 -0.082 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -7.593 2.497 -1.629 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -10.660 1.869 0.558 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -12.123 3.011 -3.257 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -12.745 2.602 -0.823 1.00 0.00 H new ATOM 152 N GLN A 14 -5.531 -0.342 -2.036 1.00 0.00 N ATOM 153 CA GLN A 14 -4.191 -0.753 -1.636 1.00 0.00 C ATOM 154 C GLN A 14 -3.168 0.328 -1.970 1.00 0.00 C ATOM 155 O GLN A 14 -3.303 1.039 -2.966 1.00 0.00 O ATOM 156 CB GLN A 14 -3.810 -2.063 -2.326 1.00 0.00 C ATOM 157 CG GLN A 14 -2.422 -2.564 -1.958 1.00 0.00 C ATOM 158 CD GLN A 14 -1.771 -3.353 -3.076 1.00 0.00 C ATOM 159 OE1 GLN A 14 -2.350 -3.527 -4.149 1.00 0.00 O ATOM 160 NE2 GLN A 14 -0.558 -3.837 -2.831 1.00 0.00 N ATOM 0 H GLN A 14 -5.676 -0.300 -3.045 1.00 0.00 H new ATOM 0 HA GLN A 14 -4.192 -0.906 -0.557 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -4.543 -2.827 -2.067 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -3.862 -1.924 -3.406 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -1.789 -1.714 -1.702 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -2.490 -3.190 -1.068 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -0.115 -3.669 -1.928 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -0.070 -4.376 -3.546 1.00 0.00 H new ATOM 169 N CYS A 15 -2.144 0.446 -1.131 1.00 0.00 N ATOM 170 CA CYS A 15 -1.098 1.441 -1.336 1.00 0.00 C ATOM 171 C CYS A 15 -0.180 1.035 -2.486 1.00 0.00 C ATOM 172 O CYS A 15 -0.152 -0.127 -2.892 1.00 0.00 O ATOM 173 CB CYS A 15 -0.280 1.622 -0.056 1.00 0.00 C ATOM 174 SG CYS A 15 0.866 3.038 -0.100 1.00 0.00 S ATOM 0 H CYS A 15 -2.016 -0.135 -0.303 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.575 2.387 -1.591 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.963 1.747 0.784 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.291 0.712 0.130 1.00 0.00 H new ATOM 0 HG CYS A 15 0.565 3.869 0.853 1.00 0.00 H new ATOM 179 N HIS A 16 0.570 2.002 -3.006 1.00 0.00 N ATOM 180 CA HIS A 16 1.490 1.746 -4.109 1.00 0.00 C ATOM 181 C HIS A 16 2.939 1.883 -3.651 1.00 0.00 C ATOM 182 O HIS A 16 3.851 1.349 -4.280 1.00 0.00 O ATOM 183 CB HIS A 16 1.215 2.709 -5.264 1.00 0.00 C ATOM 184 CG HIS A 16 -0.110 2.487 -5.927 1.00 0.00 C ATOM 185 ND1 HIS A 16 -1.258 1.950 -5.452 1.00 0.00 N flip ATOM 186 CD2 HIS A 16 -0.363 2.832 -7.237 1.00 0.00 C flip ATOM 187 CE1 HIS A 16 -2.175 1.981 -6.474 1.00 0.00 C flip ATOM 188 NE2 HIS A 16 -1.610 2.519 -7.540 1.00 0.00 N flip ATOM 0 H HIS A 16 0.559 2.969 -2.682 1.00 0.00 H new ATOM 0 HA HIS A 16 1.331 0.724 -4.452 1.00 0.00 H new ATOM 0 HB2 HIS A 16 1.258 3.732 -4.891 1.00 0.00 H new ATOM 0 HB3 HIS A 16 2.006 2.607 -6.007 1.00 0.00 H new ATOM 0 HD2 HIS A 16 0.348 3.287 -7.911 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -3.192 1.624 -6.416 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -2.060 2.667 -8.443 1.00 0.00 H new ATOM 196 N GLU A 17 3.141 2.603 -2.551 1.00 0.00 N ATOM 197 CA GLU A 17 4.479 2.811 -2.011 1.00 0.00 C ATOM 198 C GLU A 17 4.979 1.558 -1.298 1.00 0.00 C ATOM 199 O GLU A 17 6.126 1.146 -1.473 1.00 0.00 O ATOM 200 CB GLU A 17 4.484 3.997 -1.044 1.00 0.00 C ATOM 201 CG GLU A 17 3.724 5.207 -1.561 1.00 0.00 C ATOM 202 CD GLU A 17 4.359 5.809 -2.800 1.00 0.00 C ATOM 203 OE1 GLU A 17 4.105 5.292 -3.908 1.00 0.00 O ATOM 204 OE2 GLU A 17 5.110 6.797 -2.661 1.00 0.00 O ATOM 0 H GLU A 17 2.396 3.051 -2.018 1.00 0.00 H new ATOM 0 HA GLU A 17 5.149 3.027 -2.843 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.049 3.683 -0.095 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.515 4.286 -0.842 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.698 4.917 -1.787 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.676 5.963 -0.778 1.00 0.00 H new ATOM 211 N CYS A 18 4.110 0.956 -0.493 1.00 0.00 N ATOM 212 CA CYS A 18 4.461 -0.250 0.248 1.00 0.00 C ATOM 213 C CYS A 18 3.625 -1.438 -0.220 1.00 0.00 C ATOM 214 O CYS A 18 4.122 -2.560 -0.317 1.00 0.00 O ATOM 215 CB CYS A 18 4.258 -0.029 1.748 1.00 0.00 C ATOM 216 SG CYS A 18 2.539 0.347 2.218 1.00 0.00 S ATOM 0 H CYS A 18 3.157 1.284 -0.337 1.00 0.00 H new ATOM 0 HA CYS A 18 5.512 -0.470 0.059 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.583 -0.921 2.283 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.900 0.789 2.074 1.00 0.00 H new ATOM 0 HG CYS A 18 2.033 1.195 1.372 1.00 0.00 H new ATOM 221 N GLY A 19 2.353 -1.183 -0.509 1.00 0.00 N ATOM 222 CA GLY A 19 1.469 -2.241 -0.963 1.00 0.00 C ATOM 223 C GLY A 19 0.506 -2.694 0.116 1.00 0.00 C ATOM 224 O GLY A 19 0.032 -3.831 0.097 1.00 0.00 O ATOM 0 H GLY A 19 1.919 -0.263 -0.437 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.904 -1.892 -1.827 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.065 -3.091 -1.294 1.00 0.00 H new ATOM 228 N ARG A 20 0.216 -1.805 1.060 1.00 0.00 N ATOM 229 CA ARG A 20 -0.695 -2.121 2.154 1.00 0.00 C ATOM 230 C ARG A 20 -2.146 -2.064 1.686 1.00 0.00 C ATOM 231 O ARG A 20 -2.430 -1.667 0.557 1.00 0.00 O ATOM 232 CB ARG A 20 -0.484 -1.151 3.318 1.00 0.00 C ATOM 233 CG ARG A 20 0.547 -1.628 4.328 1.00 0.00 C ATOM 234 CD ARG A 20 0.327 -0.990 5.691 1.00 0.00 C ATOM 235 NE ARG A 20 1.069 -1.679 6.744 1.00 0.00 N ATOM 236 CZ ARG A 20 0.915 -1.423 8.038 1.00 0.00 C ATOM 237 NH1 ARG A 20 0.052 -0.500 8.437 1.00 0.00 N ATOM 238 NH2 ARG A 20 1.627 -2.093 8.936 1.00 0.00 N ATOM 0 H ARG A 20 0.599 -0.860 1.090 1.00 0.00 H new ATOM 0 HA ARG A 20 -0.480 -3.135 2.492 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -0.173 -0.184 2.923 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -1.435 -0.996 3.828 1.00 0.00 H new ATOM 0 HG2 ARG A 20 0.494 -2.713 4.420 1.00 0.00 H new ATOM 0 HG3 ARG A 20 1.548 -1.387 3.969 1.00 0.00 H new ATOM 0 HD2 ARG A 20 0.634 0.055 5.656 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -0.737 -1.002 5.930 1.00 0.00 H new ATOM 0 HE ARG A 20 1.742 -2.395 6.471 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -0.497 0.016 7.749 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -0.064 -0.306 9.432 1.00 0.00 H new ATOM 0 HH21 ARG A 20 2.292 -2.804 8.632 1.00 0.00 H new ATOM 0 HH22 ARG A 20 1.509 -1.897 9.930 1.00 0.00 H new ATOM 252 N GLY A 21 -3.062 -2.464 2.564 1.00 0.00 N ATOM 253 CA GLY A 21 -4.472 -2.451 2.222 1.00 0.00 C ATOM 254 C GLY A 21 -5.318 -1.771 3.280 1.00 0.00 C ATOM 255 O GLY A 21 -5.022 -1.856 4.472 1.00 0.00 O ATOM 0 H GLY A 21 -2.852 -2.796 3.505 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -4.607 -1.940 1.269 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -4.819 -3.475 2.086 1.00 0.00 H new ATOM 259 N PHE A 22 -6.375 -1.093 2.845 1.00 0.00 N ATOM 260 CA PHE A 22 -7.266 -0.393 3.763 1.00 0.00 C ATOM 261 C PHE A 22 -8.710 -0.460 3.276 1.00 0.00 C ATOM 262 O PHE A 22 -9.018 -0.070 2.149 1.00 0.00 O ATOM 263 CB PHE A 22 -6.834 1.067 3.913 1.00 0.00 C ATOM 264 CG PHE A 22 -5.418 1.227 4.388 1.00 0.00 C ATOM 265 CD1 PHE A 22 -4.365 1.210 3.489 1.00 0.00 C ATOM 266 CD2 PHE A 22 -5.141 1.395 5.736 1.00 0.00 C ATOM 267 CE1 PHE A 22 -3.061 1.357 3.924 1.00 0.00 C ATOM 268 CE2 PHE A 22 -3.839 1.543 6.177 1.00 0.00 C ATOM 269 CZ PHE A 22 -2.798 1.525 5.270 1.00 0.00 C ATOM 0 H PHE A 22 -6.636 -1.013 1.862 1.00 0.00 H new ATOM 0 HA PHE A 22 -7.205 -0.884 4.734 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.946 1.571 2.953 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.503 1.565 4.615 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.565 1.080 2.436 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -5.951 1.410 6.450 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.249 1.341 3.212 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -3.636 1.673 7.230 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.780 1.642 5.612 1.00 0.00 H new ATOM 279 N THR A 23 -9.595 -0.959 4.134 1.00 0.00 N ATOM 280 CA THR A 23 -11.007 -1.079 3.793 1.00 0.00 C ATOM 281 C THR A 23 -11.578 0.258 3.336 1.00 0.00 C ATOM 282 O THR A 23 -12.163 0.359 2.257 1.00 0.00 O ATOM 283 CB THR A 23 -11.831 -1.596 4.987 1.00 0.00 C ATOM 284 OG1 THR A 23 -11.527 -0.833 6.160 1.00 0.00 O ATOM 285 CG2 THR A 23 -11.546 -3.068 5.245 1.00 0.00 C ATOM 0 H THR A 23 -9.358 -1.287 5.070 1.00 0.00 H new ATOM 0 HA THR A 23 -11.075 -1.798 2.976 1.00 0.00 H new ATOM 0 HB THR A 23 -12.888 -1.484 4.746 1.00 0.00 H new ATOM 0 HG1 THR A 23 -12.056 -1.167 6.914 1.00 0.00 H new ATOM 0 HG21 THR A 23 -12.139 -3.410 6.093 1.00 0.00 H new ATOM 0 HG22 THR A 23 -11.807 -3.650 4.361 1.00 0.00 H new ATOM 0 HG23 THR A 23 -10.487 -3.200 5.467 1.00 0.00 H new ATOM 293 N LEU A 24 -11.405 1.283 4.163 1.00 0.00 N ATOM 294 CA LEU A 24 -11.904 2.616 3.843 1.00 0.00 C ATOM 295 C LEU A 24 -10.889 3.391 3.009 1.00 0.00 C ATOM 296 O LEU A 24 -9.684 3.325 3.257 1.00 0.00 O ATOM 297 CB LEU A 24 -12.220 3.386 5.127 1.00 0.00 C ATOM 298 CG LEU A 24 -13.394 2.860 5.952 1.00 0.00 C ATOM 299 CD1 LEU A 24 -12.970 1.655 6.778 1.00 0.00 C ATOM 300 CD2 LEU A 24 -13.948 3.956 6.851 1.00 0.00 C ATOM 0 H LEU A 24 -10.923 1.217 5.060 1.00 0.00 H new ATOM 0 HA LEU A 24 -12.818 2.505 3.259 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -11.330 3.385 5.756 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -12.423 4.424 4.864 1.00 0.00 H new ATOM 0 HG LEU A 24 -14.182 2.546 5.267 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -13.819 1.295 7.359 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -12.622 0.863 6.115 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -12.164 1.942 7.454 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -14.783 3.563 7.431 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -13.166 4.301 7.528 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -14.292 4.790 6.239 1.00 0.00 H new ATOM 312 N LYS A 25 -11.383 4.129 2.020 1.00 0.00 N ATOM 313 CA LYS A 25 -10.521 4.920 1.151 1.00 0.00 C ATOM 314 C LYS A 25 -9.806 6.012 1.941 1.00 0.00 C ATOM 315 O LYS A 25 -8.662 6.358 1.646 1.00 0.00 O ATOM 316 CB LYS A 25 -11.339 5.547 0.020 1.00 0.00 C ATOM 317 CG LYS A 25 -10.506 6.363 -0.954 1.00 0.00 C ATOM 318 CD LYS A 25 -9.738 5.470 -1.914 1.00 0.00 C ATOM 319 CE LYS A 25 -8.940 6.288 -2.918 1.00 0.00 C ATOM 320 NZ LYS A 25 -9.792 6.778 -4.036 1.00 0.00 N ATOM 0 H LYS A 25 -12.377 4.195 1.801 1.00 0.00 H new ATOM 0 HA LYS A 25 -9.771 4.255 0.723 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -11.852 4.756 -0.528 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -12.109 6.187 0.451 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -11.156 7.032 -1.518 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -9.807 6.990 -0.400 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -9.064 4.824 -1.352 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -10.434 4.820 -2.444 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -8.481 7.137 -2.412 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -8.129 5.680 -3.319 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -9.211 7.331 -4.698 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -10.210 5.967 -4.535 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -10.551 7.379 -3.656 1.00 0.00 H new ATOM 334 N SER A 26 -10.488 6.551 2.947 1.00 0.00 N ATOM 335 CA SER A 26 -9.919 7.605 3.778 1.00 0.00 C ATOM 336 C SER A 26 -8.702 7.096 4.545 1.00 0.00 C ATOM 337 O SER A 26 -7.711 7.809 4.704 1.00 0.00 O ATOM 338 CB SER A 26 -10.969 8.134 4.758 1.00 0.00 C ATOM 339 OG SER A 26 -11.398 7.115 5.644 1.00 0.00 O ATOM 0 H SER A 26 -11.435 6.275 3.206 1.00 0.00 H new ATOM 0 HA SER A 26 -9.601 8.417 3.124 1.00 0.00 H new ATOM 0 HB2 SER A 26 -10.553 8.965 5.328 1.00 0.00 H new ATOM 0 HB3 SER A 26 -11.824 8.523 4.205 1.00 0.00 H new ATOM 0 HG SER A 26 -12.067 7.478 6.261 1.00 0.00 H new ATOM 345 N HIS A 27 -8.785 5.856 5.018 1.00 0.00 N ATOM 346 CA HIS A 27 -7.691 5.249 5.768 1.00 0.00 C ATOM 347 C HIS A 27 -6.391 5.305 4.972 1.00 0.00 C ATOM 348 O HIS A 27 -5.423 5.944 5.388 1.00 0.00 O ATOM 349 CB HIS A 27 -8.027 3.799 6.117 1.00 0.00 C ATOM 350 CG HIS A 27 -8.920 3.663 7.312 1.00 0.00 C ATOM 351 ND1 HIS A 27 -9.830 2.637 7.459 1.00 0.00 N ATOM 352 CD2 HIS A 27 -9.037 4.429 8.422 1.00 0.00 C ATOM 353 CE1 HIS A 27 -10.469 2.779 8.606 1.00 0.00 C ATOM 354 NE2 HIS A 27 -10.006 3.859 9.210 1.00 0.00 N ATOM 0 H HIS A 27 -9.598 5.252 4.895 1.00 0.00 H new ATOM 0 HA HIS A 27 -7.557 5.815 6.690 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -8.508 3.329 5.259 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -7.101 3.254 6.301 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -8.473 5.322 8.646 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -11.239 2.124 8.986 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -10.318 4.212 10.115 1.00 0.00 H new ATOM 362 N LEU A 28 -6.374 4.632 3.827 1.00 0.00 N ATOM 363 CA LEU A 28 -5.192 4.604 2.973 1.00 0.00 C ATOM 364 C LEU A 28 -4.640 6.010 2.761 1.00 0.00 C ATOM 365 O LEU A 28 -3.494 6.296 3.104 1.00 0.00 O ATOM 366 CB LEU A 28 -5.528 3.966 1.624 1.00 0.00 C ATOM 367 CG LEU A 28 -4.484 4.139 0.521 1.00 0.00 C ATOM 368 CD1 LEU A 28 -3.231 3.338 0.841 1.00 0.00 C ATOM 369 CD2 LEU A 28 -5.056 3.722 -0.826 1.00 0.00 C ATOM 0 H LEU A 28 -7.166 4.098 3.468 1.00 0.00 H new ATOM 0 HA LEU A 28 -4.429 4.006 3.470 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.690 2.899 1.779 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -6.471 4.383 1.272 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.213 5.193 0.467 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.499 3.474 0.045 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.809 3.684 1.784 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.486 2.281 0.924 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.299 3.852 -1.599 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.357 2.675 -0.785 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.923 4.340 -1.060 1.00 0.00 H new ATOM 381 N ASN A 29 -5.465 6.884 2.193 1.00 0.00 N ATOM 382 CA ASN A 29 -5.060 8.261 1.937 1.00 0.00 C ATOM 383 C ASN A 29 -4.148 8.776 3.046 1.00 0.00 C ATOM 384 O ASN A 29 -3.028 9.215 2.788 1.00 0.00 O ATOM 385 CB ASN A 29 -6.291 9.162 1.814 1.00 0.00 C ATOM 386 CG ASN A 29 -5.943 10.550 1.311 1.00 0.00 C ATOM 387 OD1 ASN A 29 -4.773 10.928 1.258 1.00 0.00 O ATOM 388 ND2 ASN A 29 -6.962 11.317 0.940 1.00 0.00 N ATOM 0 H ASN A 29 -6.417 6.663 1.902 1.00 0.00 H new ATOM 0 HA ASN A 29 -4.507 8.282 0.998 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -7.009 8.702 1.135 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -6.778 9.242 2.786 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -6.790 12.261 0.594 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -7.916 10.962 1.001 1.00 0.00 H new ATOM 395 N GLN A 30 -4.637 8.718 4.281 1.00 0.00 N ATOM 396 CA GLN A 30 -3.866 9.178 5.430 1.00 0.00 C ATOM 397 C GLN A 30 -2.590 8.359 5.593 1.00 0.00 C ATOM 398 O GLN A 30 -1.540 8.891 5.954 1.00 0.00 O ATOM 399 CB GLN A 30 -4.708 9.092 6.704 1.00 0.00 C ATOM 400 CG GLN A 30 -3.973 9.556 7.951 1.00 0.00 C ATOM 401 CD GLN A 30 -4.916 9.962 9.067 1.00 0.00 C ATOM 402 OE1 GLN A 30 -6.129 10.043 8.871 1.00 0.00 O ATOM 403 NE2 GLN A 30 -4.363 10.219 10.246 1.00 0.00 N ATOM 0 H GLN A 30 -5.563 8.357 4.511 1.00 0.00 H new ATOM 0 HA GLN A 30 -3.589 10.218 5.256 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -5.607 9.695 6.577 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -5.033 8.061 6.846 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -3.322 8.756 8.303 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -3.332 10.400 7.697 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -3.353 10.139 10.364 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -4.948 10.496 11.034 1.00 0.00 H new ATOM 412 N HIS A 31 -2.688 7.060 5.324 1.00 0.00 N ATOM 413 CA HIS A 31 -1.541 6.167 5.441 1.00 0.00 C ATOM 414 C HIS A 31 -0.435 6.572 4.472 1.00 0.00 C ATOM 415 O HIS A 31 0.736 6.637 4.845 1.00 0.00 O ATOM 416 CB HIS A 31 -1.965 4.722 5.174 1.00 0.00 C ATOM 417 CG HIS A 31 -0.858 3.861 4.647 1.00 0.00 C ATOM 418 ND1 HIS A 31 -0.022 3.128 5.462 1.00 0.00 N ATOM 419 CD2 HIS A 31 -0.454 3.617 3.379 1.00 0.00 C ATOM 420 CE1 HIS A 31 0.851 2.472 4.718 1.00 0.00 C ATOM 421 NE2 HIS A 31 0.609 2.752 3.449 1.00 0.00 N ATOM 0 H HIS A 31 -3.549 6.603 5.024 1.00 0.00 H new ATOM 0 HA HIS A 31 -1.154 6.243 6.457 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.344 4.287 6.098 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -2.788 4.720 4.459 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.888 4.027 2.479 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.629 1.819 5.084 1.00 0.00 H new ATOM 0 HE2 HIS A 31 1.128 2.385 2.651 1.00 0.00 H new ATOM 429 N GLN A 32 -0.816 6.844 3.228 1.00 0.00 N ATOM 430 CA GLN A 32 0.145 7.242 2.206 1.00 0.00 C ATOM 431 C GLN A 32 1.053 8.356 2.716 1.00 0.00 C ATOM 432 O GLN A 32 2.128 8.594 2.166 1.00 0.00 O ATOM 433 CB GLN A 32 -0.584 7.702 0.942 1.00 0.00 C ATOM 434 CG GLN A 32 -1.152 6.559 0.117 1.00 0.00 C ATOM 435 CD GLN A 32 -1.707 7.020 -1.216 1.00 0.00 C ATOM 436 OE1 GLN A 32 -1.599 8.193 -1.574 1.00 0.00 O ATOM 437 NE2 GLN A 32 -2.304 6.097 -1.961 1.00 0.00 N ATOM 0 H GLN A 32 -1.782 6.796 2.904 1.00 0.00 H new ATOM 0 HA GLN A 32 0.762 6.376 1.967 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -1.395 8.373 1.224 1.00 0.00 H new ATOM 0 HB3 GLN A 32 0.105 8.277 0.324 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.372 5.818 -0.056 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -1.941 6.065 0.683 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -2.371 5.136 -1.626 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.695 6.349 -2.869 1.00 0.00 H new ATOM 446 N ARG A 33 0.614 9.034 3.772 1.00 0.00 N ATOM 447 CA ARG A 33 1.388 10.123 4.355 1.00 0.00 C ATOM 448 C ARG A 33 2.763 9.635 4.802 1.00 0.00 C ATOM 449 O ARG A 33 3.742 10.380 4.755 1.00 0.00 O ATOM 450 CB ARG A 33 0.639 10.729 5.544 1.00 0.00 C ATOM 451 CG ARG A 33 -0.689 11.366 5.167 1.00 0.00 C ATOM 452 CD ARG A 33 -1.448 11.840 6.396 1.00 0.00 C ATOM 453 NE ARG A 33 -1.066 13.195 6.786 1.00 0.00 N ATOM 454 CZ ARG A 33 -1.567 14.290 6.225 1.00 0.00 C ATOM 455 NH1 ARG A 33 -2.466 14.191 5.256 1.00 0.00 N ATOM 456 NH2 ARG A 33 -1.170 15.488 6.635 1.00 0.00 N ATOM 0 H ARG A 33 -0.273 8.848 4.241 1.00 0.00 H new ATOM 0 HA ARG A 33 1.524 10.888 3.591 1.00 0.00 H new ATOM 0 HB2 ARG A 33 0.461 9.950 6.286 1.00 0.00 H new ATOM 0 HB3 ARG A 33 1.272 11.480 6.016 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -0.513 12.209 4.499 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -1.296 10.646 4.618 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -2.519 11.809 6.195 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -1.259 11.157 7.224 1.00 0.00 H new ATOM 0 HE ARG A 33 -0.377 13.306 7.530 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -2.775 13.272 4.939 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -2.849 15.034 4.827 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -0.480 15.569 7.381 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -1.555 16.328 6.204 1.00 0.00 H new ATOM 470 N ILE A 34 2.828 8.381 5.236 1.00 0.00 N ATOM 471 CA ILE A 34 4.082 7.794 5.690 1.00 0.00 C ATOM 472 C ILE A 34 5.106 7.743 4.561 1.00 0.00 C ATOM 473 O ILE A 34 6.281 7.452 4.787 1.00 0.00 O ATOM 474 CB ILE A 34 3.871 6.371 6.241 1.00 0.00 C ATOM 475 CG1 ILE A 34 3.608 5.392 5.096 1.00 0.00 C ATOM 476 CG2 ILE A 34 2.721 6.354 7.236 1.00 0.00 C ATOM 477 CD1 ILE A 34 3.460 3.956 5.551 1.00 0.00 C ATOM 0 H ILE A 34 2.026 7.752 5.283 1.00 0.00 H new ATOM 0 HA ILE A 34 4.458 8.432 6.490 1.00 0.00 H new ATOM 0 HB ILE A 34 4.778 6.059 6.759 1.00 0.00 H new ATOM 0 HG12 ILE A 34 2.701 5.694 4.572 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.427 5.455 4.379 1.00 0.00 H new ATOM 0 HG21 ILE A 34 2.584 5.342 7.617 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.947 7.026 8.064 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.807 6.682 6.741 1.00 0.00 H new ATOM 0 HD11 ILE A 34 3.275 3.318 4.687 1.00 0.00 H new ATOM 0 HD12 ILE A 34 4.375 3.636 6.050 1.00 0.00 H new ATOM 0 HD13 ILE A 34 2.623 3.879 6.245 1.00 0.00 H new ATOM 489 N HIS A 35 4.653 8.031 3.345 1.00 0.00 N ATOM 490 CA HIS A 35 5.530 8.021 2.180 1.00 0.00 C ATOM 491 C HIS A 35 5.715 9.431 1.627 1.00 0.00 C ATOM 492 O HIS A 35 6.752 9.751 1.045 1.00 0.00 O ATOM 493 CB HIS A 35 4.962 7.105 1.095 1.00 0.00 C ATOM 494 CG HIS A 35 4.613 5.736 1.590 1.00 0.00 C ATOM 495 ND1 HIS A 35 5.552 4.847 2.071 1.00 0.00 N ATOM 496 CD2 HIS A 35 3.419 5.104 1.679 1.00 0.00 C ATOM 497 CE1 HIS A 35 4.950 3.728 2.433 1.00 0.00 C ATOM 498 NE2 HIS A 35 3.656 3.858 2.206 1.00 0.00 N ATOM 0 H HIS A 35 3.684 8.274 3.141 1.00 0.00 H new ATOM 0 HA HIS A 35 6.503 7.642 2.492 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.071 7.567 0.671 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.690 7.016 0.288 1.00 0.00 H new ATOM 0 HD2 HIS A 35 2.459 5.505 1.389 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.434 2.855 2.845 1.00 0.00 H new ATOM 0 HE2 HIS A 35 2.947 3.148 2.392 1.00 0.00 H new