USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 185 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 26 SER OG : rot 180:sc= -0.0358 USER MOD Set 1.2: A 27 ASN : amide:sc= -1.65 K(o=-1.7,f=-3.9!) USER MOD Set 2.1: A 15 CYS SG : rot 142:sc= -0.3 USER MOD Set 2.2: A 18 CYS SG : rot -43:sc= 0.629 USER MOD Set 2.3: A 31 HIS : no HD1:sc= -4.33! C(o=-8.1!,f=-13!) USER MOD Set 2.4: A 35 HIS : no HD1:sc= -4.09! C(o=-8.1!,f=-8!) USER MOD Single : A 13 HIS : no HD1:sc= -0.178 X(o=-0.18,f=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 GLN : amide:sc= -0.0366 X(o=-0.037,f=0) USER MOD Single : A 30 GLN : amide:sc= -0.0438 K(o=-0.044,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 136 N HIS A 13 0.773 10.100 -3.443 1.00 0.00 N ATOM 137 CA HIS A 13 0.221 8.762 -3.259 1.00 0.00 C ATOM 138 C HIS A 13 -1.157 8.828 -2.607 1.00 0.00 C ATOM 139 O HIS A 13 -1.291 9.255 -1.460 1.00 0.00 O ATOM 140 CB HIS A 13 1.162 7.912 -2.406 1.00 0.00 C ATOM 141 CG HIS A 13 2.536 7.772 -2.986 1.00 0.00 C ATOM 142 ND1 HIS A 13 3.038 6.576 -3.452 1.00 0.00 N ATOM 143 CD2 HIS A 13 3.514 8.689 -3.176 1.00 0.00 C ATOM 144 CE1 HIS A 13 4.266 6.762 -3.902 1.00 0.00 C ATOM 145 NE2 HIS A 13 4.579 8.036 -3.747 1.00 0.00 N ATOM 0 HA HIS A 13 0.117 8.300 -4.241 1.00 0.00 H new ATOM 0 HB2 HIS A 13 1.239 8.356 -1.413 1.00 0.00 H new ATOM 0 HB3 HIS A 13 0.728 6.920 -2.279 1.00 0.00 H new ATOM 0 HD2 HIS A 13 3.466 9.738 -2.925 1.00 0.00 H new ATOM 0 HE1 HIS A 13 4.906 6.001 -4.325 1.00 0.00 H new ATOM 0 HE2 HIS A 13 5.467 8.465 -4.009 1.00 0.00 H new ATOM 153 N ARG A 14 -2.177 8.404 -3.346 1.00 0.00 N ATOM 154 CA ARG A 14 -3.544 8.417 -2.840 1.00 0.00 C ATOM 155 C ARG A 14 -3.948 7.037 -2.329 1.00 0.00 C ATOM 156 O ARG A 14 -3.687 6.023 -2.976 1.00 0.00 O ATOM 157 CB ARG A 14 -4.511 8.870 -3.935 1.00 0.00 C ATOM 158 CG ARG A 14 -5.975 8.759 -3.539 1.00 0.00 C ATOM 159 CD ARG A 14 -6.875 8.651 -4.760 1.00 0.00 C ATOM 160 NE ARG A 14 -6.810 9.847 -5.596 1.00 0.00 N ATOM 161 CZ ARG A 14 -7.284 9.904 -6.835 1.00 0.00 C ATOM 162 NH1 ARG A 14 -7.855 8.838 -7.380 1.00 0.00 N ATOM 163 NH2 ARG A 14 -7.188 11.029 -7.533 1.00 0.00 N ATOM 0 H ARG A 14 -2.082 8.047 -4.297 1.00 0.00 H new ATOM 0 HA ARG A 14 -3.591 9.121 -2.009 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -4.292 9.905 -4.196 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -4.339 8.272 -4.830 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -6.116 7.885 -2.903 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -6.261 9.631 -2.951 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -6.584 7.781 -5.349 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -7.904 8.489 -4.439 1.00 0.00 H new ATOM 0 HE ARG A 14 -6.377 10.684 -5.207 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -7.931 7.972 -6.847 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -8.218 8.885 -8.332 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -6.750 11.851 -7.118 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -7.553 11.071 -8.485 1.00 0.00 H new ATOM 177 N CYS A 15 -4.585 7.007 -1.163 1.00 0.00 N ATOM 178 CA CYS A 15 -5.024 5.753 -0.564 1.00 0.00 C ATOM 179 C CYS A 15 -6.287 5.236 -1.247 1.00 0.00 C ATOM 180 O CYS A 15 -7.049 6.007 -1.830 1.00 0.00 O ATOM 181 CB CYS A 15 -5.281 5.941 0.933 1.00 0.00 C ATOM 182 SG CYS A 15 -5.587 4.389 1.836 1.00 0.00 S ATOM 0 H CYS A 15 -4.809 7.837 -0.614 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.231 5.017 -0.700 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.422 6.444 1.378 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -6.139 6.600 1.063 1.00 0.00 H new ATOM 0 HG CYS A 15 -5.023 4.449 3.006 1.00 0.00 H new ATOM 187 N SER A 16 -6.500 3.926 -1.171 1.00 0.00 N ATOM 188 CA SER A 16 -7.668 3.305 -1.784 1.00 0.00 C ATOM 189 C SER A 16 -8.681 2.887 -0.723 1.00 0.00 C ATOM 190 O SER A 16 -9.884 2.841 -0.982 1.00 0.00 O ATOM 191 CB SER A 16 -7.249 2.090 -2.614 1.00 0.00 C ATOM 192 OG SER A 16 -8.373 1.473 -3.218 1.00 0.00 O ATOM 0 H SER A 16 -5.879 3.275 -0.691 1.00 0.00 H new ATOM 0 HA SER A 16 -8.137 4.039 -2.439 1.00 0.00 H new ATOM 0 HB2 SER A 16 -6.542 2.398 -3.384 1.00 0.00 H new ATOM 0 HB3 SER A 16 -6.734 1.371 -1.977 1.00 0.00 H new ATOM 0 HG SER A 16 -8.079 0.700 -3.744 1.00 0.00 H new ATOM 198 N ASP A 17 -8.186 2.582 0.471 1.00 0.00 N ATOM 199 CA ASP A 17 -9.047 2.167 1.573 1.00 0.00 C ATOM 200 C ASP A 17 -9.969 3.305 1.999 1.00 0.00 C ATOM 201 O ASP A 17 -11.175 3.113 2.161 1.00 0.00 O ATOM 202 CB ASP A 17 -8.203 1.706 2.762 1.00 0.00 C ATOM 203 CG ASP A 17 -7.776 0.256 2.642 1.00 0.00 C ATOM 204 OD1 ASP A 17 -8.619 -0.632 2.885 1.00 0.00 O ATOM 205 OD2 ASP A 17 -6.600 0.010 2.303 1.00 0.00 O ATOM 0 H ASP A 17 -7.193 2.614 0.701 1.00 0.00 H new ATOM 0 HA ASP A 17 -9.661 1.335 1.229 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -7.318 2.337 2.842 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -8.773 1.839 3.682 1.00 0.00 H new ATOM 210 N CYS A 18 -9.395 4.490 2.180 1.00 0.00 N ATOM 211 CA CYS A 18 -10.165 5.658 2.589 1.00 0.00 C ATOM 212 C CYS A 18 -10.276 6.663 1.446 1.00 0.00 C ATOM 213 O CYS A 18 -11.356 7.180 1.163 1.00 0.00 O ATOM 214 CB CYS A 18 -9.516 6.322 3.805 1.00 0.00 C ATOM 215 SG CYS A 18 -7.746 6.700 3.590 1.00 0.00 S ATOM 0 H CYS A 18 -8.399 4.666 2.050 1.00 0.00 H new ATOM 0 HA CYS A 18 -11.168 5.326 2.857 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -10.049 7.246 4.029 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -9.635 5.668 4.669 1.00 0.00 H new ATOM 0 HG CYS A 18 -7.155 5.697 3.011 1.00 0.00 H new ATOM 220 N GLY A 19 -9.151 6.934 0.791 1.00 0.00 N ATOM 221 CA GLY A 19 -9.144 7.876 -0.313 1.00 0.00 C ATOM 222 C GLY A 19 -8.357 9.133 0.002 1.00 0.00 C ATOM 223 O GLY A 19 -8.619 10.196 -0.562 1.00 0.00 O ATOM 0 H GLY A 19 -8.245 6.518 1.005 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -8.718 7.396 -1.194 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -10.170 8.146 -0.562 1.00 0.00 H new ATOM 227 N LYS A 20 -7.390 9.013 0.905 1.00 0.00 N ATOM 228 CA LYS A 20 -6.562 10.148 1.296 1.00 0.00 C ATOM 229 C LYS A 20 -5.492 10.427 0.245 1.00 0.00 C ATOM 230 O LYS A 20 -5.446 9.774 -0.797 1.00 0.00 O ATOM 231 CB LYS A 20 -5.904 9.883 2.652 1.00 0.00 C ATOM 232 CG LYS A 20 -6.729 10.367 3.832 1.00 0.00 C ATOM 233 CD LYS A 20 -5.958 10.248 5.137 1.00 0.00 C ATOM 234 CE LYS A 20 -5.151 11.505 5.423 1.00 0.00 C ATOM 235 NZ LYS A 20 -4.760 11.598 6.857 1.00 0.00 N ATOM 0 H LYS A 20 -7.160 8.140 1.380 1.00 0.00 H new ATOM 0 HA LYS A 20 -7.205 11.025 1.377 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -5.727 8.813 2.758 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.930 10.371 2.676 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -7.019 11.406 3.673 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -7.649 9.786 3.897 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -6.653 10.066 5.957 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -5.290 9.388 5.089 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -4.256 11.511 4.801 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -5.736 12.383 5.148 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -4.212 12.468 7.012 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -5.615 11.618 7.449 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -4.180 10.773 7.113 1.00 0.00 H new ATOM 249 N PHE A 21 -4.632 11.400 0.528 1.00 0.00 N ATOM 250 CA PHE A 21 -3.561 11.765 -0.393 1.00 0.00 C ATOM 251 C PHE A 21 -2.264 12.038 0.363 1.00 0.00 C ATOM 252 O PHE A 21 -2.283 12.440 1.527 1.00 0.00 O ATOM 253 CB PHE A 21 -3.959 12.997 -1.208 1.00 0.00 C ATOM 254 CG PHE A 21 -3.007 13.308 -2.328 1.00 0.00 C ATOM 255 CD1 PHE A 21 -3.117 12.661 -3.548 1.00 0.00 C ATOM 256 CD2 PHE A 21 -2.002 14.246 -2.159 1.00 0.00 C ATOM 257 CE1 PHE A 21 -2.242 12.945 -4.580 1.00 0.00 C ATOM 258 CE2 PHE A 21 -1.125 14.535 -3.188 1.00 0.00 C ATOM 259 CZ PHE A 21 -1.244 13.882 -4.399 1.00 0.00 C ATOM 0 H PHE A 21 -4.656 11.950 1.387 1.00 0.00 H new ATOM 0 HA PHE A 21 -3.396 10.927 -1.071 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -4.956 12.843 -1.621 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -4.019 13.859 -0.543 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -3.895 11.926 -3.695 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -1.902 14.757 -1.213 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -2.339 12.435 -5.527 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -0.348 15.271 -3.045 1.00 0.00 H new ATOM 0 HZ PHE A 21 -0.558 14.104 -5.203 1.00 0.00 H new ATOM 269 N PHE A 22 -1.138 11.818 -0.307 1.00 0.00 N ATOM 270 CA PHE A 22 0.169 12.039 0.300 1.00 0.00 C ATOM 271 C PHE A 22 1.183 12.500 -0.743 1.00 0.00 C ATOM 272 O PHE A 22 0.868 12.601 -1.930 1.00 0.00 O ATOM 273 CB PHE A 22 0.663 10.758 0.977 1.00 0.00 C ATOM 274 CG PHE A 22 -0.257 10.255 2.052 1.00 0.00 C ATOM 275 CD1 PHE A 22 -1.513 9.764 1.734 1.00 0.00 C ATOM 276 CD2 PHE A 22 0.134 10.273 3.381 1.00 0.00 C ATOM 277 CE1 PHE A 22 -2.361 9.301 2.722 1.00 0.00 C ATOM 278 CE2 PHE A 22 -0.710 9.811 4.373 1.00 0.00 C ATOM 279 CZ PHE A 22 -1.959 9.323 4.043 1.00 0.00 C ATOM 0 H PHE A 22 -1.104 11.487 -1.271 1.00 0.00 H new ATOM 0 HA PHE A 22 0.065 12.822 1.051 1.00 0.00 H new ATOM 0 HB2 PHE A 22 0.785 9.981 0.222 1.00 0.00 H new ATOM 0 HB3 PHE A 22 1.647 10.941 1.408 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.833 9.743 0.703 1.00 0.00 H new ATOM 0 HD2 PHE A 22 1.110 10.653 3.645 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.338 8.922 2.461 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.393 9.832 5.405 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.620 8.959 4.816 1.00 0.00 H new ATOM 289 N LEU A 23 2.401 12.779 -0.292 1.00 0.00 N ATOM 290 CA LEU A 23 3.462 13.230 -1.186 1.00 0.00 C ATOM 291 C LEU A 23 4.717 12.379 -1.014 1.00 0.00 C ATOM 292 O LEU A 23 5.466 12.164 -1.966 1.00 0.00 O ATOM 293 CB LEU A 23 3.789 14.701 -0.919 1.00 0.00 C ATOM 294 CG LEU A 23 2.742 15.715 -1.381 1.00 0.00 C ATOM 295 CD1 LEU A 23 2.616 15.700 -2.896 1.00 0.00 C ATOM 296 CD2 LEU A 23 1.398 15.428 -0.729 1.00 0.00 C ATOM 0 H LEU A 23 2.678 12.701 0.686 1.00 0.00 H new ATOM 0 HA LEU A 23 3.110 13.122 -2.212 1.00 0.00 H new ATOM 0 HB2 LEU A 23 3.943 14.830 0.152 1.00 0.00 H new ATOM 0 HB3 LEU A 23 4.735 14.937 -1.407 1.00 0.00 H new ATOM 0 HG LEU A 23 3.067 16.709 -1.074 1.00 0.00 H new ATOM 0 HD11 LEU A 23 1.866 16.428 -3.206 1.00 0.00 H new ATOM 0 HD12 LEU A 23 3.577 15.955 -3.344 1.00 0.00 H new ATOM 0 HD13 LEU A 23 2.315 14.706 -3.226 1.00 0.00 H new ATOM 0 HD21 LEU A 23 0.665 16.159 -1.069 1.00 0.00 H new ATOM 0 HD22 LEU A 23 1.066 14.427 -1.004 1.00 0.00 H new ATOM 0 HD23 LEU A 23 1.498 15.492 0.355 1.00 0.00 H new ATOM 308 N GLN A 24 4.936 11.897 0.205 1.00 0.00 N ATOM 309 CA GLN A 24 6.099 11.069 0.500 1.00 0.00 C ATOM 310 C GLN A 24 5.702 9.602 0.636 1.00 0.00 C ATOM 311 O GLN A 24 4.989 9.227 1.566 1.00 0.00 O ATOM 312 CB GLN A 24 6.780 11.547 1.783 1.00 0.00 C ATOM 313 CG GLN A 24 7.175 13.014 1.752 1.00 0.00 C ATOM 314 CD GLN A 24 8.566 13.232 1.190 1.00 0.00 C ATOM 315 OE1 GLN A 24 8.734 13.851 0.139 1.00 0.00 O ATOM 316 NE2 GLN A 24 9.574 12.725 1.890 1.00 0.00 N ATOM 0 H GLN A 24 4.324 12.065 1.003 1.00 0.00 H new ATOM 0 HA GLN A 24 6.800 11.161 -0.330 1.00 0.00 H new ATOM 0 HB2 GLN A 24 6.109 11.378 2.625 1.00 0.00 H new ATOM 0 HB3 GLN A 24 7.670 10.943 1.958 1.00 0.00 H new ATOM 0 HG2 GLN A 24 6.454 13.568 1.151 1.00 0.00 H new ATOM 0 HG3 GLN A 24 7.128 13.421 2.762 1.00 0.00 H new ATOM 0 HE21 GLN A 24 9.390 12.219 2.756 1.00 0.00 H new ATOM 0 HE22 GLN A 24 10.533 12.842 1.562 1.00 0.00 H new ATOM 325 N ALA A 25 6.169 8.779 -0.296 1.00 0.00 N ATOM 326 CA ALA A 25 5.864 7.353 -0.278 1.00 0.00 C ATOM 327 C ALA A 25 5.819 6.819 1.149 1.00 0.00 C ATOM 328 O ALA A 25 4.814 6.252 1.578 1.00 0.00 O ATOM 329 CB ALA A 25 6.889 6.584 -1.099 1.00 0.00 C ATOM 0 H ALA A 25 6.760 9.074 -1.073 1.00 0.00 H new ATOM 0 HA ALA A 25 4.879 7.212 -0.722 1.00 0.00 H new ATOM 0 HB1 ALA A 25 6.649 5.521 -1.077 1.00 0.00 H new ATOM 0 HB2 ALA A 25 6.870 6.939 -2.129 1.00 0.00 H new ATOM 0 HB3 ALA A 25 7.883 6.741 -0.679 1.00 0.00 H new ATOM 335 N SER A 26 6.913 7.004 1.881 1.00 0.00 N ATOM 336 CA SER A 26 6.999 6.536 3.259 1.00 0.00 C ATOM 337 C SER A 26 5.743 6.911 4.039 1.00 0.00 C ATOM 338 O SER A 26 5.080 6.052 4.620 1.00 0.00 O ATOM 339 CB SER A 26 8.234 7.126 3.944 1.00 0.00 C ATOM 340 OG SER A 26 8.279 8.534 3.789 1.00 0.00 O ATOM 0 H SER A 26 7.752 7.475 1.542 1.00 0.00 H new ATOM 0 HA SER A 26 7.085 5.450 3.243 1.00 0.00 H new ATOM 0 HB2 SER A 26 8.221 6.874 5.004 1.00 0.00 H new ATOM 0 HB3 SER A 26 9.135 6.681 3.522 1.00 0.00 H new ATOM 0 HG SER A 26 9.076 8.887 4.237 1.00 0.00 H new ATOM 346 N ASN A 27 5.423 8.201 4.048 1.00 0.00 N ATOM 347 CA ASN A 27 4.246 8.691 4.757 1.00 0.00 C ATOM 348 C ASN A 27 2.984 7.985 4.271 1.00 0.00 C ATOM 349 O ASN A 27 2.040 7.783 5.035 1.00 0.00 O ATOM 350 CB ASN A 27 4.104 10.203 4.567 1.00 0.00 C ATOM 351 CG ASN A 27 5.349 10.959 4.987 1.00 0.00 C ATOM 352 OD1 ASN A 27 6.335 10.361 5.420 1.00 0.00 O ATOM 353 ND2 ASN A 27 5.310 12.280 4.861 1.00 0.00 N ATOM 0 H ASN A 27 5.962 8.925 3.573 1.00 0.00 H new ATOM 0 HA ASN A 27 4.375 8.475 5.818 1.00 0.00 H new ATOM 0 HB2 ASN A 27 3.889 10.416 3.520 1.00 0.00 H new ATOM 0 HB3 ASN A 27 3.253 10.561 5.146 1.00 0.00 H new ATOM 0 HD21 ASN A 27 6.118 12.842 5.128 1.00 0.00 H new ATOM 0 HD22 ASN A 27 4.472 12.733 4.497 1.00 0.00 H new ATOM 360 N PHE A 28 2.976 7.611 2.996 1.00 0.00 N ATOM 361 CA PHE A 28 1.830 6.927 2.407 1.00 0.00 C ATOM 362 C PHE A 28 1.755 5.481 2.887 1.00 0.00 C ATOM 363 O PHE A 28 0.667 4.927 3.054 1.00 0.00 O ATOM 364 CB PHE A 28 1.916 6.966 0.880 1.00 0.00 C ATOM 365 CG PHE A 28 0.929 6.060 0.201 1.00 0.00 C ATOM 366 CD1 PHE A 28 -0.363 6.491 -0.056 1.00 0.00 C ATOM 367 CD2 PHE A 28 1.292 4.779 -0.180 1.00 0.00 C ATOM 368 CE1 PHE A 28 -1.274 5.659 -0.680 1.00 0.00 C ATOM 369 CE2 PHE A 28 0.386 3.943 -0.805 1.00 0.00 C ATOM 370 CZ PHE A 28 -0.898 4.384 -1.056 1.00 0.00 C ATOM 0 H PHE A 28 3.750 7.770 2.351 1.00 0.00 H new ATOM 0 HA PHE A 28 0.925 7.445 2.726 1.00 0.00 H new ATOM 0 HB2 PHE A 28 1.751 7.989 0.541 1.00 0.00 H new ATOM 0 HB3 PHE A 28 2.924 6.687 0.574 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -0.661 7.488 0.234 1.00 0.00 H new ATOM 0 HD2 PHE A 28 2.295 4.429 0.014 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -2.278 6.005 -0.873 1.00 0.00 H new ATOM 0 HE2 PHE A 28 0.682 2.946 -1.097 1.00 0.00 H new ATOM 0 HZ PHE A 28 -1.607 3.733 -1.546 1.00 0.00 H new ATOM 380 N ILE A 29 2.917 4.875 3.108 1.00 0.00 N ATOM 381 CA ILE A 29 2.983 3.494 3.569 1.00 0.00 C ATOM 382 C ILE A 29 2.550 3.380 5.027 1.00 0.00 C ATOM 383 O ILE A 29 1.733 2.530 5.376 1.00 0.00 O ATOM 384 CB ILE A 29 4.403 2.918 3.420 1.00 0.00 C ATOM 385 CG1 ILE A 29 4.870 3.024 1.967 1.00 0.00 C ATOM 386 CG2 ILE A 29 4.440 1.471 3.889 1.00 0.00 C ATOM 387 CD1 ILE A 29 6.286 2.537 1.750 1.00 0.00 C ATOM 0 H ILE A 29 3.826 5.319 2.975 1.00 0.00 H new ATOM 0 HA ILE A 29 2.300 2.919 2.944 1.00 0.00 H new ATOM 0 HB ILE A 29 5.082 3.499 4.044 1.00 0.00 H new ATOM 0 HG12 ILE A 29 4.195 2.448 1.334 1.00 0.00 H new ATOM 0 HG13 ILE A 29 4.799 4.063 1.646 1.00 0.00 H new ATOM 0 HG21 ILE A 29 5.451 1.078 3.777 1.00 0.00 H new ATOM 0 HG22 ILE A 29 4.145 1.421 4.937 1.00 0.00 H new ATOM 0 HG23 ILE A 29 3.751 0.876 3.289 1.00 0.00 H new ATOM 0 HD11 ILE A 29 6.549 2.642 0.698 1.00 0.00 H new ATOM 0 HD12 ILE A 29 6.971 3.129 2.356 1.00 0.00 H new ATOM 0 HD13 ILE A 29 6.359 1.489 2.040 1.00 0.00 H new ATOM 399 N GLN A 30 3.104 4.244 5.871 1.00 0.00 N ATOM 400 CA GLN A 30 2.774 4.241 7.292 1.00 0.00 C ATOM 401 C GLN A 30 1.309 4.606 7.512 1.00 0.00 C ATOM 402 O GLN A 30 0.820 4.601 8.642 1.00 0.00 O ATOM 403 CB GLN A 30 3.675 5.218 8.049 1.00 0.00 C ATOM 404 CG GLN A 30 5.140 5.123 7.656 1.00 0.00 C ATOM 405 CD GLN A 30 6.071 5.586 8.759 1.00 0.00 C ATOM 406 OE1 GLN A 30 5.640 6.211 9.729 1.00 0.00 O ATOM 407 NE2 GLN A 30 7.356 5.283 8.617 1.00 0.00 N ATOM 0 H GLN A 30 3.783 4.954 5.596 1.00 0.00 H new ATOM 0 HA GLN A 30 2.940 3.234 7.675 1.00 0.00 H new ATOM 0 HB2 GLN A 30 3.325 6.235 7.871 1.00 0.00 H new ATOM 0 HB3 GLN A 30 3.581 5.031 9.119 1.00 0.00 H new ATOM 0 HG2 GLN A 30 5.376 4.091 7.396 1.00 0.00 H new ATOM 0 HG3 GLN A 30 5.313 5.725 6.764 1.00 0.00 H new ATOM 0 HE21 GLN A 30 7.670 4.763 7.797 1.00 0.00 H new ATOM 0 HE22 GLN A 30 8.029 5.570 9.328 1.00 0.00 H new ATOM 416 N HIS A 31 0.614 4.924 6.424 1.00 0.00 N ATOM 417 CA HIS A 31 -0.795 5.292 6.498 1.00 0.00 C ATOM 418 C HIS A 31 -1.686 4.104 6.147 1.00 0.00 C ATOM 419 O HIS A 31 -2.736 3.901 6.758 1.00 0.00 O ATOM 420 CB HIS A 31 -1.089 6.461 5.557 1.00 0.00 C ATOM 421 CG HIS A 31 -2.529 6.560 5.156 1.00 0.00 C ATOM 422 ND1 HIS A 31 -3.491 7.149 5.949 1.00 0.00 N ATOM 423 CD2 HIS A 31 -3.168 6.142 4.039 1.00 0.00 C ATOM 424 CE1 HIS A 31 -4.660 7.088 5.336 1.00 0.00 C ATOM 425 NE2 HIS A 31 -4.491 6.482 4.175 1.00 0.00 N ATOM 0 H HIS A 31 1.004 4.934 5.481 1.00 0.00 H new ATOM 0 HA HIS A 31 -1.012 5.596 7.522 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.791 7.391 6.042 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.477 6.358 4.661 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.720 5.635 3.197 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -5.595 7.469 5.719 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -5.224 6.297 3.491 1.00 0.00 H new ATOM 433 N ARG A 32 -1.261 3.323 5.160 1.00 0.00 N ATOM 434 CA ARG A 32 -2.022 2.157 4.726 1.00 0.00 C ATOM 435 C ARG A 32 -2.065 1.098 5.824 1.00 0.00 C ATOM 436 O ARG A 32 -2.779 0.102 5.711 1.00 0.00 O ATOM 437 CB ARG A 32 -1.409 1.566 3.455 1.00 0.00 C ATOM 438 CG ARG A 32 -1.328 2.552 2.302 1.00 0.00 C ATOM 439 CD ARG A 32 -2.568 2.485 1.424 1.00 0.00 C ATOM 440 NE ARG A 32 -2.821 1.132 0.938 1.00 0.00 N ATOM 441 CZ ARG A 32 -2.178 0.587 -0.089 1.00 0.00 C ATOM 442 NH1 ARG A 32 -1.247 1.277 -0.734 1.00 0.00 N ATOM 443 NH2 ARG A 32 -2.465 -0.651 -0.472 1.00 0.00 N ATOM 0 H ARG A 32 -0.394 3.476 4.645 1.00 0.00 H new ATOM 0 HA ARG A 32 -3.042 2.477 4.514 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -0.407 1.201 3.681 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -1.999 0.704 3.144 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -1.212 3.563 2.693 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -0.444 2.339 1.701 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -3.432 2.835 1.989 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -2.448 3.159 0.575 1.00 0.00 H new ATOM 0 HE ARG A 32 -3.531 0.574 1.413 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -1.023 2.228 -0.442 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -0.755 0.856 -1.522 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -3.180 -1.185 0.022 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -1.971 -1.068 -1.261 1.00 0.00 H new ATOM 457 N ARG A 33 -1.295 1.320 6.884 1.00 0.00 N ATOM 458 CA ARG A 33 -1.244 0.384 8.001 1.00 0.00 C ATOM 459 C ARG A 33 -2.467 0.543 8.900 1.00 0.00 C ATOM 460 O ARG A 33 -3.103 -0.441 9.279 1.00 0.00 O ATOM 461 CB ARG A 33 0.033 0.599 8.816 1.00 0.00 C ATOM 462 CG ARG A 33 1.063 1.471 8.116 1.00 0.00 C ATOM 463 CD ARG A 33 2.480 1.079 8.505 1.00 0.00 C ATOM 464 NE ARG A 33 2.961 1.839 9.655 1.00 0.00 N ATOM 465 CZ ARG A 33 4.085 1.556 10.305 1.00 0.00 C ATOM 466 NH1 ARG A 33 4.839 0.536 9.918 1.00 0.00 N ATOM 467 NH2 ARG A 33 4.457 2.294 11.343 1.00 0.00 N ATOM 0 H ARG A 33 -0.698 2.140 6.993 1.00 0.00 H new ATOM 0 HA ARG A 33 -1.242 -0.628 7.595 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -0.228 1.055 9.771 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.480 -0.370 9.037 1.00 0.00 H new ATOM 0 HG2 ARG A 33 0.943 1.382 7.036 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.890 2.517 8.371 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.511 0.014 8.735 1.00 0.00 H new ATOM 0 HD3 ARG A 33 3.147 1.242 7.658 1.00 0.00 H new ATOM 0 HE ARG A 33 2.404 2.630 9.977 1.00 0.00 H new ATOM 0 HH11 ARG A 33 4.557 -0.033 9.120 1.00 0.00 H new ATOM 0 HH12 ARG A 33 5.701 0.321 10.418 1.00 0.00 H new ATOM 0 HH21 ARG A 33 3.880 3.080 11.643 1.00 0.00 H new ATOM 0 HH22 ARG A 33 5.320 2.076 11.841 1.00 0.00 H new ATOM 481 N ILE A 34 -2.789 1.787 9.237 1.00 0.00 N ATOM 482 CA ILE A 34 -3.936 2.074 10.090 1.00 0.00 C ATOM 483 C ILE A 34 -5.131 1.204 9.716 1.00 0.00 C ATOM 484 O ILE A 34 -5.940 0.842 10.571 1.00 0.00 O ATOM 485 CB ILE A 34 -4.346 3.556 10.002 1.00 0.00 C ATOM 486 CG1 ILE A 34 -5.278 3.779 8.810 1.00 0.00 C ATOM 487 CG2 ILE A 34 -3.114 4.441 9.891 1.00 0.00 C ATOM 488 CD1 ILE A 34 -5.767 5.205 8.683 1.00 0.00 C ATOM 0 H ILE A 34 -2.272 2.612 8.933 1.00 0.00 H new ATOM 0 HA ILE A 34 -3.633 1.850 11.113 1.00 0.00 H new ATOM 0 HB ILE A 34 -4.881 3.825 10.913 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -4.757 3.499 7.894 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -6.138 3.116 8.903 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.420 5.485 9.830 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -2.484 4.299 10.769 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -2.554 4.174 8.995 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -6.423 5.289 7.816 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -6.317 5.483 9.582 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -4.914 5.872 8.559 1.00 0.00 H new ATOM 500 N HIS A 35 -5.235 0.870 8.434 1.00 0.00 N ATOM 501 CA HIS A 35 -6.330 0.039 7.947 1.00 0.00 C ATOM 502 C HIS A 35 -6.123 -1.420 8.342 1.00 0.00 C ATOM 503 O HIS A 35 -7.078 -2.130 8.660 1.00 0.00 O ATOM 504 CB HIS A 35 -6.449 0.155 6.427 1.00 0.00 C ATOM 505 CG HIS A 35 -6.632 1.562 5.946 1.00 0.00 C ATOM 506 ND1 HIS A 35 -7.871 2.137 5.757 1.00 0.00 N ATOM 507 CD2 HIS A 35 -5.724 2.511 5.618 1.00 0.00 C ATOM 508 CE1 HIS A 35 -7.717 3.378 5.331 1.00 0.00 C ATOM 509 NE2 HIS A 35 -6.424 3.630 5.239 1.00 0.00 N ATOM 0 H HIS A 35 -4.574 1.162 7.714 1.00 0.00 H new ATOM 0 HA HIS A 35 -7.253 0.394 8.405 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -5.554 -0.264 5.968 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -7.292 -0.448 6.090 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -4.649 2.407 5.649 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -8.513 4.069 5.098 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -6.012 4.512 4.936 1.00 0.00 H new