USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 204 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 180:sc= -5.92! USER MOD Set 1.2: A 18 CYS SG : rot 180:sc= 0.472 USER MOD Set 1.3: A 31 HIS : no HD1:sc= 0.982 K(o=-4.6,f=-13!) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -0.143 K(o=-4.6,f=-5.2) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=-0.0044) USER MOD Single : A 20 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= -4.4! C(o=-4.4!,f=-3.4!) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 99 N ARG A 11 15.299 -1.496 0.656 1.00 0.00 N ATOM 100 CA ARG A 11 15.111 -0.249 -0.075 1.00 0.00 C ATOM 101 C ARG A 11 15.447 0.952 0.805 1.00 0.00 C ATOM 102 O ARG A 11 15.427 0.878 2.033 1.00 0.00 O ATOM 103 CB ARG A 11 13.671 -0.139 -0.579 1.00 0.00 C ATOM 104 CG ARG A 11 13.405 -0.941 -1.843 1.00 0.00 C ATOM 105 CD ARG A 11 14.082 -0.314 -3.052 1.00 0.00 C ATOM 106 NE ARG A 11 14.373 -1.301 -4.088 1.00 0.00 N ATOM 107 CZ ARG A 11 15.264 -1.110 -5.055 1.00 0.00 C ATOM 108 NH1 ARG A 11 15.946 0.025 -5.118 1.00 0.00 N ATOM 109 NH2 ARG A 11 15.473 -2.055 -5.962 1.00 0.00 N ATOM 0 HA ARG A 11 15.787 -0.253 -0.930 1.00 0.00 H new ATOM 0 HB2 ARG A 11 12.994 -0.477 0.205 1.00 0.00 H new ATOM 0 HB3 ARG A 11 13.440 0.909 -0.769 1.00 0.00 H new ATOM 0 HG2 ARG A 11 13.766 -1.961 -1.711 1.00 0.00 H new ATOM 0 HG3 ARG A 11 12.331 -1.003 -2.017 1.00 0.00 H new ATOM 0 HD2 ARG A 11 13.440 0.465 -3.463 1.00 0.00 H new ATOM 0 HD3 ARG A 11 15.008 0.168 -2.740 1.00 0.00 H new ATOM 0 HE ARG A 11 13.865 -2.185 -4.068 1.00 0.00 H new ATOM 0 HH11 ARG A 11 15.787 0.755 -4.423 1.00 0.00 H new ATOM 0 HH12 ARG A 11 16.629 0.169 -5.861 1.00 0.00 H new ATOM 0 HH21 ARG A 11 14.949 -2.929 -5.918 1.00 0.00 H new ATOM 0 HH22 ARG A 11 16.157 -1.907 -6.704 1.00 0.00 H new ATOM 123 N PRO A 12 15.763 2.086 0.162 1.00 0.00 N ATOM 124 CA PRO A 12 16.109 3.325 0.866 1.00 0.00 C ATOM 125 C PRO A 12 14.908 3.944 1.573 1.00 0.00 C ATOM 126 O PRO A 12 15.055 4.617 2.594 1.00 0.00 O ATOM 127 CB PRO A 12 16.603 4.243 -0.254 1.00 0.00 C ATOM 128 CG PRO A 12 15.934 3.734 -1.484 1.00 0.00 C ATOM 129 CD PRO A 12 15.807 2.247 -1.301 1.00 0.00 C ATOM 0 HA PRO A 12 16.845 3.156 1.652 1.00 0.00 H new ATOM 0 HB2 PRO A 12 16.337 5.282 -0.060 1.00 0.00 H new ATOM 0 HB3 PRO A 12 17.688 4.204 -0.348 1.00 0.00 H new ATOM 0 HG2 PRO A 12 14.956 4.196 -1.616 1.00 0.00 H new ATOM 0 HG3 PRO A 12 16.520 3.969 -2.373 1.00 0.00 H new ATOM 0 HD2 PRO A 12 14.905 1.859 -1.775 1.00 0.00 H new ATOM 0 HD3 PRO A 12 16.651 1.715 -1.739 1.00 0.00 H new ATOM 137 N PHE A 13 13.720 3.714 1.023 1.00 0.00 N ATOM 138 CA PHE A 13 12.493 4.250 1.601 1.00 0.00 C ATOM 139 C PHE A 13 11.484 3.137 1.863 1.00 0.00 C ATOM 140 O PHE A 13 11.618 2.027 1.348 1.00 0.00 O ATOM 141 CB PHE A 13 11.883 5.300 0.670 1.00 0.00 C ATOM 142 CG PHE A 13 12.670 6.578 0.609 1.00 0.00 C ATOM 143 CD1 PHE A 13 13.886 6.626 -0.053 1.00 0.00 C ATOM 144 CD2 PHE A 13 12.194 7.730 1.213 1.00 0.00 C ATOM 145 CE1 PHE A 13 14.613 7.800 -0.111 1.00 0.00 C ATOM 146 CE2 PHE A 13 12.916 8.907 1.157 1.00 0.00 C ATOM 147 CZ PHE A 13 14.128 8.942 0.495 1.00 0.00 C ATOM 0 H PHE A 13 13.581 3.160 0.178 1.00 0.00 H new ATOM 0 HA PHE A 13 12.743 4.720 2.552 1.00 0.00 H new ATOM 0 HB2 PHE A 13 11.805 4.882 -0.334 1.00 0.00 H new ATOM 0 HB3 PHE A 13 10.869 5.523 1.002 1.00 0.00 H new ATOM 0 HD1 PHE A 13 14.270 5.736 -0.529 1.00 0.00 H new ATOM 0 HD2 PHE A 13 11.248 7.708 1.734 1.00 0.00 H new ATOM 0 HE1 PHE A 13 15.560 7.824 -0.630 1.00 0.00 H new ATOM 0 HE2 PHE A 13 12.533 9.799 1.630 1.00 0.00 H new ATOM 0 HZ PHE A 13 14.695 9.860 0.452 1.00 0.00 H new ATOM 157 N LYS A 14 10.472 3.442 2.668 1.00 0.00 N ATOM 158 CA LYS A 14 9.437 2.469 3.000 1.00 0.00 C ATOM 159 C LYS A 14 8.135 3.168 3.379 1.00 0.00 C ATOM 160 O LYS A 14 8.148 4.263 3.943 1.00 0.00 O ATOM 161 CB LYS A 14 9.901 1.573 4.150 1.00 0.00 C ATOM 162 CG LYS A 14 8.785 0.747 4.766 1.00 0.00 C ATOM 163 CD LYS A 14 8.132 1.473 5.930 1.00 0.00 C ATOM 164 CE LYS A 14 7.410 0.506 6.856 1.00 0.00 C ATOM 165 NZ LYS A 14 8.320 -0.049 7.897 1.00 0.00 N ATOM 0 H LYS A 14 10.346 4.356 3.103 1.00 0.00 H new ATOM 0 HA LYS A 14 9.255 1.854 2.119 1.00 0.00 H new ATOM 0 HB2 LYS A 14 10.679 0.902 3.786 1.00 0.00 H new ATOM 0 HB3 LYS A 14 10.352 2.194 4.924 1.00 0.00 H new ATOM 0 HG2 LYS A 14 8.034 0.525 4.008 1.00 0.00 H new ATOM 0 HG3 LYS A 14 9.184 -0.207 5.109 1.00 0.00 H new ATOM 0 HD2 LYS A 14 8.890 2.018 6.492 1.00 0.00 H new ATOM 0 HD3 LYS A 14 7.425 2.211 5.550 1.00 0.00 H new ATOM 0 HE2 LYS A 14 6.577 1.018 7.337 1.00 0.00 H new ATOM 0 HE3 LYS A 14 6.987 -0.310 6.270 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 7.791 -0.703 8.508 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 9.102 -0.559 7.439 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 8.704 0.728 8.472 1.00 0.00 H new ATOM 179 N CYS A 15 7.013 2.527 3.069 1.00 0.00 N ATOM 180 CA CYS A 15 5.703 3.086 3.378 1.00 0.00 C ATOM 181 C CYS A 15 5.260 2.689 4.784 1.00 0.00 C ATOM 182 O CYS A 15 5.179 1.506 5.109 1.00 0.00 O ATOM 183 CB CYS A 15 4.669 2.613 2.354 1.00 0.00 C ATOM 184 SG CYS A 15 2.968 3.164 2.705 1.00 0.00 S ATOM 0 H CYS A 15 6.985 1.620 2.604 1.00 0.00 H new ATOM 0 HA CYS A 15 5.779 4.172 3.333 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.960 2.973 1.367 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.686 1.524 2.313 1.00 0.00 H new ATOM 0 HG CYS A 15 2.168 2.716 1.783 1.00 0.00 H new ATOM 189 N ASN A 16 4.975 3.689 5.612 1.00 0.00 N ATOM 190 CA ASN A 16 4.540 3.445 6.983 1.00 0.00 C ATOM 191 C ASN A 16 3.041 3.170 7.038 1.00 0.00 C ATOM 192 O ASN A 16 2.403 3.360 8.072 1.00 0.00 O ATOM 193 CB ASN A 16 4.883 4.644 7.869 1.00 0.00 C ATOM 194 CG ASN A 16 6.262 4.529 8.490 1.00 0.00 C ATOM 195 OD1 ASN A 16 6.505 3.665 9.333 1.00 0.00 O ATOM 196 ND2 ASN A 16 7.172 5.402 8.075 1.00 0.00 N ATOM 0 H ASN A 16 5.037 4.675 5.358 1.00 0.00 H new ATOM 0 HA ASN A 16 5.066 2.565 7.354 1.00 0.00 H new ATOM 0 HB2 ASN A 16 4.830 5.557 7.276 1.00 0.00 H new ATOM 0 HB3 ASN A 16 4.138 4.733 8.660 1.00 0.00 H new ATOM 0 HD21 ASN A 16 8.117 5.374 8.457 1.00 0.00 H new ATOM 0 HD22 ASN A 16 6.926 6.101 7.374 1.00 0.00 H new ATOM 203 N GLU A 17 2.486 2.720 5.916 1.00 0.00 N ATOM 204 CA GLU A 17 1.061 2.419 5.837 1.00 0.00 C ATOM 205 C GLU A 17 0.831 0.925 5.633 1.00 0.00 C ATOM 206 O GLU A 17 0.163 0.272 6.436 1.00 0.00 O ATOM 207 CB GLU A 17 0.413 3.206 4.696 1.00 0.00 C ATOM 208 CG GLU A 17 0.901 4.642 4.594 1.00 0.00 C ATOM 209 CD GLU A 17 0.299 5.540 5.657 1.00 0.00 C ATOM 210 OE1 GLU A 17 0.500 5.255 6.856 1.00 0.00 O ATOM 211 OE2 GLU A 17 -0.372 6.527 5.290 1.00 0.00 O ATOM 0 H GLU A 17 3.001 2.556 5.051 1.00 0.00 H new ATOM 0 HA GLU A 17 0.601 2.715 6.780 1.00 0.00 H new ATOM 0 HB2 GLU A 17 0.613 2.695 3.754 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -0.668 3.207 4.835 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.987 4.660 4.682 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.654 5.036 3.608 1.00 0.00 H new ATOM 218 N CYS A 18 1.389 0.388 4.553 1.00 0.00 N ATOM 219 CA CYS A 18 1.245 -1.028 4.241 1.00 0.00 C ATOM 220 C CYS A 18 2.573 -1.761 4.413 1.00 0.00 C ATOM 221 O CYS A 18 2.626 -2.843 4.995 1.00 0.00 O ATOM 222 CB CYS A 18 0.733 -1.208 2.811 1.00 0.00 C ATOM 223 SG CYS A 18 1.817 -0.487 1.537 1.00 0.00 S ATOM 0 H CYS A 18 1.946 0.913 3.879 1.00 0.00 H new ATOM 0 HA CYS A 18 0.521 -1.455 4.935 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.613 -2.273 2.611 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.255 -0.755 2.731 1.00 0.00 H new ATOM 0 HG CYS A 18 1.301 -0.692 0.362 1.00 0.00 H new ATOM 228 N GLY A 19 3.644 -1.161 3.901 1.00 0.00 N ATOM 229 CA GLY A 19 4.957 -1.769 4.008 1.00 0.00 C ATOM 230 C GLY A 19 5.670 -1.849 2.673 1.00 0.00 C ATOM 231 O GLY A 19 6.546 -2.692 2.477 1.00 0.00 O ATOM 0 H GLY A 19 3.625 -0.265 3.414 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.564 -1.194 4.707 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.857 -2.772 4.423 1.00 0.00 H new ATOM 235 N LYS A 20 5.293 -0.971 1.750 1.00 0.00 N ATOM 236 CA LYS A 20 5.901 -0.944 0.425 1.00 0.00 C ATOM 237 C LYS A 20 7.289 -0.313 0.475 1.00 0.00 C ATOM 238 O LYS A 20 7.645 0.348 1.449 1.00 0.00 O ATOM 239 CB LYS A 20 5.012 -0.170 -0.552 1.00 0.00 C ATOM 240 CG LYS A 20 5.424 -0.328 -2.005 1.00 0.00 C ATOM 241 CD LYS A 20 5.409 -1.786 -2.433 1.00 0.00 C ATOM 242 CE LYS A 20 5.564 -1.926 -3.940 1.00 0.00 C ATOM 243 NZ LYS A 20 5.906 -3.321 -4.335 1.00 0.00 N ATOM 0 H LYS A 20 4.568 -0.268 1.895 1.00 0.00 H new ATOM 0 HA LYS A 20 6.001 -1.973 0.079 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.982 -0.506 -0.437 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.034 0.888 -0.290 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.749 0.246 -2.640 1.00 0.00 H new ATOM 0 HG3 LYS A 20 6.423 0.084 -2.148 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.215 -2.322 -1.932 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.474 -2.249 -2.118 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.637 -1.627 -4.430 1.00 0.00 H new ATOM 0 HE3 LYS A 20 6.343 -1.248 -4.290 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 6.003 -3.375 -5.369 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 6.803 -3.598 -3.888 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 5.151 -3.965 -4.024 1.00 0.00 H new ATOM 257 N GLY A 21 8.067 -0.521 -0.582 1.00 0.00 N ATOM 258 CA GLY A 21 9.407 0.035 -0.638 1.00 0.00 C ATOM 259 C GLY A 21 9.764 0.548 -2.019 1.00 0.00 C ATOM 260 O GLY A 21 9.399 -0.056 -3.027 1.00 0.00 O ATOM 0 H GLY A 21 7.794 -1.064 -1.401 1.00 0.00 H new ATOM 0 HA2 GLY A 21 9.489 0.850 0.081 1.00 0.00 H new ATOM 0 HA3 GLY A 21 10.126 -0.728 -0.340 1.00 0.00 H new ATOM 264 N PHE A 22 10.479 1.668 -2.066 1.00 0.00 N ATOM 265 CA PHE A 22 10.883 2.264 -3.334 1.00 0.00 C ATOM 266 C PHE A 22 12.330 2.746 -3.271 1.00 0.00 C ATOM 267 O PHE A 22 12.908 2.872 -2.192 1.00 0.00 O ATOM 268 CB PHE A 22 9.961 3.431 -3.691 1.00 0.00 C ATOM 269 CG PHE A 22 8.511 3.045 -3.773 1.00 0.00 C ATOM 270 CD1 PHE A 22 7.783 2.790 -2.622 1.00 0.00 C ATOM 271 CD2 PHE A 22 7.877 2.939 -5.000 1.00 0.00 C ATOM 272 CE1 PHE A 22 6.449 2.434 -2.695 1.00 0.00 C ATOM 273 CE2 PHE A 22 6.544 2.584 -5.079 1.00 0.00 C ATOM 274 CZ PHE A 22 5.828 2.333 -3.925 1.00 0.00 C ATOM 0 H PHE A 22 10.790 2.181 -1.241 1.00 0.00 H new ATOM 0 HA PHE A 22 10.805 1.499 -4.107 1.00 0.00 H new ATOM 0 HB2 PHE A 22 10.078 4.217 -2.945 1.00 0.00 H new ATOM 0 HB3 PHE A 22 10.272 3.850 -4.648 1.00 0.00 H new ATOM 0 HD1 PHE A 22 8.263 2.870 -1.658 1.00 0.00 H new ATOM 0 HD2 PHE A 22 8.431 3.136 -5.906 1.00 0.00 H new ATOM 0 HE1 PHE A 22 5.893 2.235 -1.791 1.00 0.00 H new ATOM 0 HE2 PHE A 22 6.062 2.503 -6.042 1.00 0.00 H new ATOM 0 HZ PHE A 22 4.785 2.058 -3.984 1.00 0.00 H new ATOM 284 N GLY A 23 12.910 3.013 -4.437 1.00 0.00 N ATOM 285 CA GLY A 23 14.284 3.477 -4.494 1.00 0.00 C ATOM 286 C GLY A 23 14.387 4.988 -4.459 1.00 0.00 C ATOM 287 O GLY A 23 15.319 5.540 -3.875 1.00 0.00 O ATOM 0 H GLY A 23 12.453 2.916 -5.344 1.00 0.00 H new ATOM 0 HA2 GLY A 23 14.841 3.058 -3.656 1.00 0.00 H new ATOM 0 HA3 GLY A 23 14.752 3.105 -5.405 1.00 0.00 H new ATOM 291 N ARG A 24 13.428 5.660 -5.089 1.00 0.00 N ATOM 292 CA ARG A 24 13.417 7.117 -5.130 1.00 0.00 C ATOM 293 C ARG A 24 12.358 7.680 -4.187 1.00 0.00 C ATOM 294 O ARG A 24 11.307 7.071 -3.983 1.00 0.00 O ATOM 295 CB ARG A 24 13.157 7.606 -6.556 1.00 0.00 C ATOM 296 CG ARG A 24 14.242 7.207 -7.544 1.00 0.00 C ATOM 297 CD ARG A 24 13.977 5.832 -8.135 1.00 0.00 C ATOM 298 NE ARG A 24 15.215 5.139 -8.485 1.00 0.00 N ATOM 299 CZ ARG A 24 15.869 5.334 -9.624 1.00 0.00 C ATOM 300 NH1 ARG A 24 15.407 6.197 -10.519 1.00 0.00 N ATOM 301 NH2 ARG A 24 16.989 4.666 -9.870 1.00 0.00 N ATOM 0 H ARG A 24 12.649 5.218 -5.578 1.00 0.00 H new ATOM 0 HA ARG A 24 14.395 7.472 -4.804 1.00 0.00 H new ATOM 0 HB2 ARG A 24 12.201 7.209 -6.899 1.00 0.00 H new ATOM 0 HB3 ARG A 24 13.066 8.692 -6.548 1.00 0.00 H new ATOM 0 HG2 ARG A 24 14.296 7.944 -8.345 1.00 0.00 H new ATOM 0 HG3 ARG A 24 15.210 7.209 -7.043 1.00 0.00 H new ATOM 0 HD2 ARG A 24 13.415 5.232 -7.419 1.00 0.00 H new ATOM 0 HD3 ARG A 24 13.354 5.933 -9.024 1.00 0.00 H new ATOM 0 HE ARG A 24 15.598 4.469 -7.818 1.00 0.00 H new ATOM 0 HH11 ARG A 24 14.547 6.713 -10.333 1.00 0.00 H new ATOM 0 HH12 ARG A 24 15.912 6.345 -11.393 1.00 0.00 H new ATOM 0 HH21 ARG A 24 17.348 4.002 -9.184 1.00 0.00 H new ATOM 0 HH22 ARG A 24 17.491 4.816 -10.745 1.00 0.00 H new ATOM 315 N ARG A 25 12.641 8.845 -3.614 1.00 0.00 N ATOM 316 CA ARG A 25 11.714 9.489 -2.691 1.00 0.00 C ATOM 317 C ARG A 25 10.388 9.795 -3.380 1.00 0.00 C ATOM 318 O ARG A 25 9.322 9.418 -2.892 1.00 0.00 O ATOM 319 CB ARG A 25 12.324 10.778 -2.138 1.00 0.00 C ATOM 320 CG ARG A 25 11.641 11.283 -0.878 1.00 0.00 C ATOM 321 CD ARG A 25 10.134 11.372 -1.059 1.00 0.00 C ATOM 322 NE ARG A 25 9.526 12.321 -0.130 1.00 0.00 N ATOM 323 CZ ARG A 25 9.445 13.627 -0.363 1.00 0.00 C ATOM 324 NH1 ARG A 25 9.929 14.135 -1.487 1.00 0.00 N ATOM 325 NH2 ARG A 25 8.877 14.427 0.531 1.00 0.00 N ATOM 0 H ARG A 25 13.505 9.363 -3.773 1.00 0.00 H new ATOM 0 HA ARG A 25 11.525 8.802 -1.866 1.00 0.00 H new ATOM 0 HB2 ARG A 25 13.380 10.609 -1.926 1.00 0.00 H new ATOM 0 HB3 ARG A 25 12.273 11.552 -2.904 1.00 0.00 H new ATOM 0 HG2 ARG A 25 11.870 10.616 -0.047 1.00 0.00 H new ATOM 0 HG3 ARG A 25 12.036 12.265 -0.617 1.00 0.00 H new ATOM 0 HD2 ARG A 25 9.909 11.672 -2.082 1.00 0.00 H new ATOM 0 HD3 ARG A 25 9.692 10.387 -0.911 1.00 0.00 H new ATOM 0 HE ARG A 25 9.143 11.962 0.745 1.00 0.00 H new ATOM 0 HH11 ARG A 25 10.365 13.523 -2.177 1.00 0.00 H new ATOM 0 HH12 ARG A 25 9.865 15.138 -1.663 1.00 0.00 H new ATOM 0 HH21 ARG A 25 8.503 14.040 1.397 1.00 0.00 H new ATOM 0 HH22 ARG A 25 8.815 15.429 0.352 1.00 0.00 H new ATOM 339 N SER A 26 10.461 10.483 -4.515 1.00 0.00 N ATOM 340 CA SER A 26 9.266 10.844 -5.268 1.00 0.00 C ATOM 341 C SER A 26 8.500 9.598 -5.704 1.00 0.00 C ATOM 342 O SER A 26 7.278 9.627 -5.854 1.00 0.00 O ATOM 343 CB SER A 26 9.643 11.679 -6.494 1.00 0.00 C ATOM 344 OG SER A 26 8.519 11.893 -7.330 1.00 0.00 O ATOM 0 H SER A 26 11.335 10.801 -4.933 1.00 0.00 H new ATOM 0 HA SER A 26 8.622 11.436 -4.617 1.00 0.00 H new ATOM 0 HB2 SER A 26 10.050 12.638 -6.174 1.00 0.00 H new ATOM 0 HB3 SER A 26 10.427 11.172 -7.056 1.00 0.00 H new ATOM 0 HG SER A 26 8.785 12.430 -8.105 1.00 0.00 H new ATOM 350 N HIS A 27 9.228 8.504 -5.905 1.00 0.00 N ATOM 351 CA HIS A 27 8.619 7.247 -6.323 1.00 0.00 C ATOM 352 C HIS A 27 7.664 6.725 -5.254 1.00 0.00 C ATOM 353 O HIS A 27 6.557 6.278 -5.560 1.00 0.00 O ATOM 354 CB HIS A 27 9.699 6.204 -6.612 1.00 0.00 C ATOM 355 CG HIS A 27 10.259 6.289 -7.998 1.00 0.00 C ATOM 356 ND1 HIS A 27 10.783 5.203 -8.667 1.00 0.00 N ATOM 357 CD2 HIS A 27 10.373 7.340 -8.844 1.00 0.00 C ATOM 358 CE1 HIS A 27 11.197 5.583 -9.862 1.00 0.00 C ATOM 359 NE2 HIS A 27 10.959 6.875 -9.995 1.00 0.00 N ATOM 0 H HIS A 27 10.240 8.463 -5.785 1.00 0.00 H new ATOM 0 HA HIS A 27 8.050 7.432 -7.234 1.00 0.00 H new ATOM 0 HB2 HIS A 27 10.510 6.324 -5.894 1.00 0.00 H new ATOM 0 HB3 HIS A 27 9.282 5.209 -6.458 1.00 0.00 H new ATOM 0 HD2 HIS A 27 10.061 8.355 -8.649 1.00 0.00 H new ATOM 0 HE1 HIS A 27 11.653 4.945 -10.605 1.00 0.00 H new ATOM 0 HE2 HIS A 27 11.175 7.436 -10.819 1.00 0.00 H new ATOM 367 N LEU A 28 8.098 6.783 -4.000 1.00 0.00 N ATOM 368 CA LEU A 28 7.282 6.315 -2.885 1.00 0.00 C ATOM 369 C LEU A 28 6.193 7.328 -2.545 1.00 0.00 C ATOM 370 O LEU A 28 5.034 6.965 -2.348 1.00 0.00 O ATOM 371 CB LEU A 28 8.158 6.060 -1.658 1.00 0.00 C ATOM 372 CG LEU A 28 7.440 6.065 -0.307 1.00 0.00 C ATOM 373 CD1 LEU A 28 6.614 4.800 -0.137 1.00 0.00 C ATOM 374 CD2 LEU A 28 8.442 6.208 0.829 1.00 0.00 C ATOM 0 H LEU A 28 9.011 7.150 -3.730 1.00 0.00 H new ATOM 0 HA LEU A 28 6.804 5.382 -3.183 1.00 0.00 H new ATOM 0 HB2 LEU A 28 8.650 5.095 -1.782 1.00 0.00 H new ATOM 0 HB3 LEU A 28 8.942 6.817 -1.633 1.00 0.00 H new ATOM 0 HG LEU A 28 6.765 6.921 -0.279 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.111 4.821 0.830 1.00 0.00 H new ATOM 0 HD12 LEU A 28 5.871 4.741 -0.932 1.00 0.00 H new ATOM 0 HD13 LEU A 28 7.268 3.929 -0.186 1.00 0.00 H new ATOM 0 HD21 LEU A 28 7.913 6.210 1.782 1.00 0.00 H new ATOM 0 HD22 LEU A 28 9.142 5.373 0.804 1.00 0.00 H new ATOM 0 HD23 LEU A 28 8.989 7.144 0.716 1.00 0.00 H new ATOM 386 N ALA A 29 6.574 8.599 -2.480 1.00 0.00 N ATOM 387 CA ALA A 29 5.629 9.665 -2.168 1.00 0.00 C ATOM 388 C ALA A 29 4.302 9.449 -2.886 1.00 0.00 C ATOM 389 O ALA A 29 3.234 9.681 -2.321 1.00 0.00 O ATOM 390 CB ALA A 29 6.219 11.017 -2.539 1.00 0.00 C ATOM 0 H ALA A 29 7.530 8.916 -2.639 1.00 0.00 H new ATOM 0 HA ALA A 29 5.438 9.646 -1.095 1.00 0.00 H new ATOM 0 HB1 ALA A 29 5.503 11.804 -2.301 1.00 0.00 H new ATOM 0 HB2 ALA A 29 7.138 11.180 -1.976 1.00 0.00 H new ATOM 0 HB3 ALA A 29 6.439 11.037 -3.606 1.00 0.00 H new ATOM 396 N GLY A 30 4.376 9.004 -4.137 1.00 0.00 N ATOM 397 CA GLY A 30 3.173 8.765 -4.912 1.00 0.00 C ATOM 398 C GLY A 30 2.386 7.571 -4.409 1.00 0.00 C ATOM 399 O GLY A 30 1.156 7.556 -4.477 1.00 0.00 O ATOM 0 H GLY A 30 5.248 8.805 -4.627 1.00 0.00 H new ATOM 0 HA2 GLY A 30 2.541 9.653 -4.879 1.00 0.00 H new ATOM 0 HA3 GLY A 30 3.443 8.605 -5.956 1.00 0.00 H new ATOM 403 N HIS A 31 3.095 6.567 -3.903 1.00 0.00 N ATOM 404 CA HIS A 31 2.455 5.363 -3.387 1.00 0.00 C ATOM 405 C HIS A 31 1.544 5.694 -2.208 1.00 0.00 C ATOM 406 O HIS A 31 0.663 4.910 -1.851 1.00 0.00 O ATOM 407 CB HIS A 31 3.510 4.342 -2.959 1.00 0.00 C ATOM 408 CG HIS A 31 2.941 3.159 -2.238 1.00 0.00 C ATOM 409 ND1 HIS A 31 2.414 2.063 -2.889 1.00 0.00 N ATOM 410 CD2 HIS A 31 2.821 2.902 -0.915 1.00 0.00 C ATOM 411 CE1 HIS A 31 1.992 1.185 -1.997 1.00 0.00 C ATOM 412 NE2 HIS A 31 2.228 1.670 -0.791 1.00 0.00 N ATOM 0 H HIS A 31 4.113 6.564 -3.839 1.00 0.00 H new ATOM 0 HA HIS A 31 1.848 4.935 -4.184 1.00 0.00 H new ATOM 0 HB2 HIS A 31 4.047 3.995 -3.842 1.00 0.00 H new ATOM 0 HB3 HIS A 31 4.239 4.834 -2.315 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.134 3.546 -0.107 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.532 0.233 -2.216 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.006 1.205 0.089 1.00 0.00 H new ATOM 420 N LEU A 32 1.762 6.859 -1.608 1.00 0.00 N ATOM 421 CA LEU A 32 0.961 7.294 -0.469 1.00 0.00 C ATOM 422 C LEU A 32 -0.229 8.131 -0.928 1.00 0.00 C ATOM 423 O LEU A 32 -1.230 8.245 -0.221 1.00 0.00 O ATOM 424 CB LEU A 32 1.821 8.100 0.506 1.00 0.00 C ATOM 425 CG LEU A 32 3.023 7.368 1.104 1.00 0.00 C ATOM 426 CD1 LEU A 32 2.741 5.878 1.212 1.00 0.00 C ATOM 427 CD2 LEU A 32 4.269 7.618 0.268 1.00 0.00 C ATOM 0 H LEU A 32 2.486 7.519 -1.891 1.00 0.00 H new ATOM 0 HA LEU A 32 0.583 6.406 0.038 1.00 0.00 H new ATOM 0 HB2 LEU A 32 2.183 8.990 -0.010 1.00 0.00 H new ATOM 0 HB3 LEU A 32 1.185 8.441 1.323 1.00 0.00 H new ATOM 0 HG LEU A 32 3.199 7.757 2.107 1.00 0.00 H new ATOM 0 HD11 LEU A 32 3.608 5.374 1.640 1.00 0.00 H new ATOM 0 HD12 LEU A 32 1.875 5.717 1.853 1.00 0.00 H new ATOM 0 HD13 LEU A 32 2.538 5.473 0.220 1.00 0.00 H new ATOM 0 HD21 LEU A 32 5.115 7.090 0.708 1.00 0.00 H new ATOM 0 HD22 LEU A 32 4.104 7.257 -0.747 1.00 0.00 H new ATOM 0 HD23 LEU A 32 4.482 8.687 0.243 1.00 0.00 H new ATOM 439 N ARG A 33 -0.112 8.714 -2.116 1.00 0.00 N ATOM 440 CA ARG A 33 -1.178 9.540 -2.670 1.00 0.00 C ATOM 441 C ARG A 33 -2.483 8.755 -2.760 1.00 0.00 C ATOM 442 O ARG A 33 -3.572 9.328 -2.687 1.00 0.00 O ATOM 443 CB ARG A 33 -0.785 10.056 -4.055 1.00 0.00 C ATOM 444 CG ARG A 33 0.146 11.258 -4.016 1.00 0.00 C ATOM 445 CD ARG A 33 0.525 11.714 -5.416 1.00 0.00 C ATOM 446 NE ARG A 33 -0.519 12.534 -6.026 1.00 0.00 N ATOM 447 CZ ARG A 33 -1.547 12.031 -6.700 1.00 0.00 C ATOM 448 NH1 ARG A 33 -1.669 10.719 -6.849 1.00 0.00 N ATOM 449 NH2 ARG A 33 -2.457 12.841 -7.227 1.00 0.00 N ATOM 0 H ARG A 33 0.710 8.630 -2.714 1.00 0.00 H new ATOM 0 HA ARG A 33 -1.329 10.389 -2.003 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -0.303 9.251 -4.610 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -1.688 10.324 -4.603 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -0.338 12.077 -3.484 1.00 0.00 H new ATOM 0 HG3 ARG A 33 1.047 11.004 -3.458 1.00 0.00 H new ATOM 0 HD2 ARG A 33 1.454 12.283 -5.373 1.00 0.00 H new ATOM 0 HD3 ARG A 33 0.714 10.842 -6.043 1.00 0.00 H new ATOM 0 HE ARG A 33 -0.455 13.547 -5.929 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -0.972 10.093 -6.445 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -2.460 10.336 -7.367 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -2.367 13.851 -7.115 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -3.246 12.454 -7.744 1.00 0.00 H new ATOM 463 N LEU A 34 -2.368 7.441 -2.919 1.00 0.00 N ATOM 464 CA LEU A 34 -3.538 6.576 -3.020 1.00 0.00 C ATOM 465 C LEU A 34 -4.064 6.208 -1.636 1.00 0.00 C ATOM 466 O LEU A 34 -5.223 5.822 -1.483 1.00 0.00 O ATOM 467 CB LEU A 34 -3.194 5.307 -3.801 1.00 0.00 C ATOM 468 CG LEU A 34 -2.027 4.481 -3.258 1.00 0.00 C ATOM 469 CD1 LEU A 34 -2.487 3.598 -2.108 1.00 0.00 C ATOM 470 CD2 LEU A 34 -1.409 3.639 -4.365 1.00 0.00 C ATOM 0 H LEU A 34 -1.475 6.951 -2.981 1.00 0.00 H new ATOM 0 HA LEU A 34 -4.317 7.122 -3.552 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -4.079 4.672 -3.832 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -2.967 5.588 -4.830 1.00 0.00 H new ATOM 0 HG LEU A 34 -1.267 5.165 -2.882 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -1.643 3.018 -1.735 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -2.882 4.222 -1.306 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -3.266 2.921 -2.458 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -0.580 3.058 -3.961 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -2.162 2.963 -4.772 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -1.042 4.292 -5.157 1.00 0.00 H new ATOM 482 N HIS A 35 -3.204 6.333 -0.630 1.00 0.00 N ATOM 483 CA HIS A 35 -3.583 6.016 0.743 1.00 0.00 C ATOM 484 C HIS A 35 -4.476 7.107 1.326 1.00 0.00 C ATOM 485 O HIS A 35 -5.229 6.868 2.270 1.00 0.00 O ATOM 486 CB HIS A 35 -2.336 5.844 1.611 1.00 0.00 C ATOM 487 CG HIS A 35 -1.810 4.442 1.632 1.00 0.00 C ATOM 488 ND1 HIS A 35 -2.524 3.377 2.139 1.00 0.00 N ATOM 489 CD2 HIS A 35 -0.632 3.932 1.203 1.00 0.00 C ATOM 490 CE1 HIS A 35 -1.808 2.274 2.022 1.00 0.00 C ATOM 491 NE2 HIS A 35 -0.655 2.583 1.457 1.00 0.00 N ATOM 0 H HIS A 35 -2.241 6.651 -0.739 1.00 0.00 H new ATOM 0 HA HIS A 35 -4.142 5.080 0.733 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -1.555 6.511 1.247 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -2.568 6.152 2.631 1.00 0.00 H new ATOM 0 HD2 HIS A 35 0.176 4.484 0.746 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -2.113 1.287 2.335 1.00 0.00 H new ATOM 0 HE2 HIS A 35 0.096 1.926 1.244 1.00 0.00 H new ATOM 499 N SER A 36 -4.387 8.305 0.757 1.00 0.00 N ATOM 500 CA SER A 36 -5.184 9.434 1.223 1.00 0.00 C ATOM 501 C SER A 36 -6.575 9.412 0.597 1.00 0.00 C ATOM 502 O SER A 36 -7.583 9.513 1.295 1.00 0.00 O ATOM 503 CB SER A 36 -4.483 10.752 0.890 1.00 0.00 C ATOM 504 OG SER A 36 -3.550 11.102 1.898 1.00 0.00 O ATOM 0 H SER A 36 -3.771 8.519 -0.027 1.00 0.00 H new ATOM 0 HA SER A 36 -5.290 9.350 2.305 1.00 0.00 H new ATOM 0 HB2 SER A 36 -3.972 10.664 -0.068 1.00 0.00 H new ATOM 0 HB3 SER A 36 -5.223 11.545 0.784 1.00 0.00 H new ATOM 0 HG SER A 36 -3.114 11.947 1.661 1.00 0.00 H new