USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 205 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= -1.26 USER MOD Set 1.2: A 17 THR OG1 : rot 180:sc= 0 USER MOD Set 1.3: A 18 CYS SG : rot -47:sc= -0.956 USER MOD Set 1.4: A 20 LYS NZ :NH3+ -139:sc= 0.0733 (180deg=0) USER MOD Set 1.5: A 31 HIS : no HD1:sc= -3.65 K(o=-7.4,f=-14!) USER MOD Set 1.6: A 35 HIS : no HE2:sc= -1.58 K(o=-7.4,f=-12!) USER MOD Single : A 11 LYS NZ :NH3+ 139:sc= -0.082 (180deg=-1.61) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=-0.47) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -2.06! C(o=-2.1!,f=-3.2!) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 33 MET CE :methyl -142:sc= -0.312 (180deg=-2.15!) USER MOD ----------------------------------------------------------------- ATOM 105 N LYS A 11 -7.780 -7.451 -1.799 1.00 0.00 N ATOM 106 CA LYS A 11 -8.290 -6.190 -2.326 1.00 0.00 C ATOM 107 C LYS A 11 -7.740 -5.922 -3.723 1.00 0.00 C ATOM 108 O LYS A 11 -6.643 -6.355 -4.078 1.00 0.00 O ATOM 109 CB LYS A 11 -7.920 -5.037 -1.391 1.00 0.00 C ATOM 110 CG LYS A 11 -8.395 -5.235 0.038 1.00 0.00 C ATOM 111 CD LYS A 11 -9.891 -5.493 0.098 1.00 0.00 C ATOM 112 CE LYS A 11 -10.654 -4.565 -0.835 1.00 0.00 C ATOM 113 NZ LYS A 11 -12.006 -4.235 -0.306 1.00 0.00 N ATOM 0 HA LYS A 11 -9.376 -6.264 -2.390 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -6.837 -4.914 -1.391 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -8.346 -4.113 -1.782 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -7.862 -6.073 0.487 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -8.153 -4.351 0.628 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -10.094 -6.529 -0.172 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -10.245 -5.355 1.120 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -10.086 -3.646 -0.978 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -10.752 -5.034 -1.814 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -12.207 -3.228 -0.470 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -12.720 -4.814 -0.792 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -12.037 -4.432 0.715 1.00 0.00 H new ATOM 127 N PRO A 12 -8.517 -5.191 -4.535 1.00 0.00 N ATOM 128 CA PRO A 12 -8.127 -4.848 -5.906 1.00 0.00 C ATOM 129 C PRO A 12 -6.975 -3.849 -5.948 1.00 0.00 C ATOM 130 O PRO A 12 -6.173 -3.850 -6.882 1.00 0.00 O ATOM 131 CB PRO A 12 -9.397 -4.225 -6.491 1.00 0.00 C ATOM 132 CG PRO A 12 -10.140 -3.701 -5.311 1.00 0.00 C ATOM 133 CD PRO A 12 -9.837 -4.643 -4.179 1.00 0.00 C ATOM 0 HA PRO A 12 -7.769 -5.717 -6.458 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.159 -3.428 -7.195 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -9.987 -4.964 -7.034 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -9.823 -2.686 -5.070 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.211 -3.662 -5.510 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.812 -4.124 -3.221 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.589 -5.428 -4.097 1.00 0.00 H new ATOM 141 N PHE A 13 -6.899 -2.998 -4.930 1.00 0.00 N ATOM 142 CA PHE A 13 -5.845 -1.994 -4.851 1.00 0.00 C ATOM 143 C PHE A 13 -4.633 -2.535 -4.098 1.00 0.00 C ATOM 144 O PHE A 13 -4.773 -3.211 -3.079 1.00 0.00 O ATOM 145 CB PHE A 13 -6.365 -0.731 -4.162 1.00 0.00 C ATOM 146 CG PHE A 13 -7.725 -0.305 -4.639 1.00 0.00 C ATOM 147 CD1 PHE A 13 -8.871 -0.803 -4.040 1.00 0.00 C ATOM 148 CD2 PHE A 13 -7.856 0.594 -5.685 1.00 0.00 C ATOM 149 CE1 PHE A 13 -10.122 -0.413 -4.478 1.00 0.00 C ATOM 150 CE2 PHE A 13 -9.106 0.988 -6.127 1.00 0.00 C ATOM 151 CZ PHE A 13 -10.240 0.484 -5.521 1.00 0.00 C ATOM 0 H PHE A 13 -7.555 -2.984 -4.149 1.00 0.00 H new ATOM 0 HA PHE A 13 -5.538 -1.745 -5.867 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -6.403 -0.903 -3.086 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -5.659 0.082 -4.330 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -8.785 -1.503 -3.222 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -6.972 0.992 -6.161 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -11.008 -0.810 -4.004 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -9.195 1.688 -6.944 1.00 0.00 H new ATOM 0 HZ PHE A 13 -11.218 0.791 -5.862 1.00 0.00 H new ATOM 161 N ARG A 14 -3.443 -2.232 -4.608 1.00 0.00 N ATOM 162 CA ARG A 14 -2.207 -2.689 -3.986 1.00 0.00 C ATOM 163 C ARG A 14 -1.056 -1.738 -4.302 1.00 0.00 C ATOM 164 O ARG A 14 -0.899 -1.292 -5.439 1.00 0.00 O ATOM 165 CB ARG A 14 -1.862 -4.101 -4.463 1.00 0.00 C ATOM 166 CG ARG A 14 -0.716 -4.740 -3.696 1.00 0.00 C ATOM 167 CD ARG A 14 -0.389 -6.124 -4.234 1.00 0.00 C ATOM 168 NE ARG A 14 -0.035 -6.091 -5.651 1.00 0.00 N ATOM 169 CZ ARG A 14 -0.093 -7.153 -6.447 1.00 0.00 C ATOM 170 NH1 ARG A 14 -0.488 -8.324 -5.968 1.00 0.00 N ATOM 171 NH2 ARG A 14 0.245 -7.043 -7.726 1.00 0.00 N ATOM 0 H ARG A 14 -3.310 -1.672 -5.450 1.00 0.00 H new ATOM 0 HA ARG A 14 -2.357 -2.705 -2.907 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -2.746 -4.732 -4.372 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -1.604 -4.065 -5.521 1.00 0.00 H new ATOM 0 HG2 ARG A 14 0.167 -4.104 -3.763 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -0.978 -4.811 -2.640 1.00 0.00 H new ATOM 0 HD2 ARG A 14 0.437 -6.549 -3.664 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -1.247 -6.781 -4.090 1.00 0.00 H new ATOM 0 HE ARG A 14 0.273 -5.205 -6.051 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -0.749 -8.412 -4.986 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -0.532 -9.138 -6.582 1.00 0.00 H new ATOM 0 HH21 ARG A 14 0.549 -6.143 -8.098 1.00 0.00 H new ATOM 0 HH22 ARG A 14 0.201 -7.858 -8.337 1.00 0.00 H new ATOM 185 N CYS A 15 -0.253 -1.432 -3.288 1.00 0.00 N ATOM 186 CA CYS A 15 0.883 -0.534 -3.456 1.00 0.00 C ATOM 187 C CYS A 15 2.127 -1.306 -3.887 1.00 0.00 C ATOM 188 O CYS A 15 2.647 -2.134 -3.138 1.00 0.00 O ATOM 189 CB CYS A 15 1.162 0.219 -2.154 1.00 0.00 C ATOM 190 SG CYS A 15 2.560 1.383 -2.253 1.00 0.00 S ATOM 0 H CYS A 15 -0.368 -1.793 -2.341 1.00 0.00 H new ATOM 0 HA CYS A 15 0.634 0.185 -4.237 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.266 0.768 -1.865 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.361 -0.505 -1.364 1.00 0.00 H new ATOM 0 HG CYS A 15 2.719 1.969 -1.104 1.00 0.00 H new ATOM 195 N ASP A 16 2.600 -1.028 -5.097 1.00 0.00 N ATOM 196 CA ASP A 16 3.783 -1.694 -5.628 1.00 0.00 C ATOM 197 C ASP A 16 5.057 -1.050 -5.089 1.00 0.00 C ATOM 198 O ASP A 16 6.025 -0.852 -5.824 1.00 0.00 O ATOM 199 CB ASP A 16 3.780 -1.646 -7.156 1.00 0.00 C ATOM 200 CG ASP A 16 4.567 -2.785 -7.773 1.00 0.00 C ATOM 201 OD1 ASP A 16 5.494 -3.295 -7.109 1.00 0.00 O ATOM 202 OD2 ASP A 16 4.255 -3.168 -8.920 1.00 0.00 O ATOM 0 H ASP A 16 2.182 -0.345 -5.729 1.00 0.00 H new ATOM 0 HA ASP A 16 3.758 -2.735 -5.306 1.00 0.00 H new ATOM 0 HB2 ASP A 16 2.752 -1.682 -7.516 1.00 0.00 H new ATOM 0 HB3 ASP A 16 4.200 -0.697 -7.488 1.00 0.00 H new ATOM 207 N THR A 17 5.049 -0.724 -3.800 1.00 0.00 N ATOM 208 CA THR A 17 6.202 -0.100 -3.163 1.00 0.00 C ATOM 209 C THR A 17 6.511 -0.756 -1.822 1.00 0.00 C ATOM 210 O THR A 17 7.634 -1.200 -1.581 1.00 0.00 O ATOM 211 CB THR A 17 5.975 1.408 -2.944 1.00 0.00 C ATOM 212 OG1 THR A 17 5.519 2.016 -4.157 1.00 0.00 O ATOM 213 CG2 THR A 17 7.256 2.086 -2.481 1.00 0.00 C ATOM 0 H THR A 17 4.257 -0.882 -3.177 1.00 0.00 H new ATOM 0 HA THR A 17 7.048 -0.239 -3.836 1.00 0.00 H new ATOM 0 HB THR A 17 5.217 1.531 -2.170 1.00 0.00 H new ATOM 0 HG1 THR A 17 5.376 2.974 -4.009 1.00 0.00 H new ATOM 0 HG21 THR A 17 7.071 3.150 -2.333 1.00 0.00 H new ATOM 0 HG22 THR A 17 7.585 1.641 -1.542 1.00 0.00 H new ATOM 0 HG23 THR A 17 8.031 1.954 -3.236 1.00 0.00 H new ATOM 221 N CYS A 18 5.508 -0.815 -0.952 1.00 0.00 N ATOM 222 CA CYS A 18 5.672 -1.417 0.365 1.00 0.00 C ATOM 223 C CYS A 18 4.827 -2.681 0.494 1.00 0.00 C ATOM 224 O CYS A 18 4.672 -3.227 1.586 1.00 0.00 O ATOM 225 CB CYS A 18 5.286 -0.418 1.457 1.00 0.00 C ATOM 226 SG CYS A 18 3.578 0.203 1.327 1.00 0.00 S ATOM 0 H CYS A 18 4.572 -0.453 -1.136 1.00 0.00 H new ATOM 0 HA CYS A 18 6.721 -1.689 0.485 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.416 -0.892 2.430 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.973 0.428 1.420 1.00 0.00 H new ATOM 0 HG CYS A 18 3.335 0.550 0.098 1.00 0.00 H new ATOM 231 N ASP A 19 4.284 -3.140 -0.628 1.00 0.00 N ATOM 232 CA ASP A 19 3.456 -4.340 -0.641 1.00 0.00 C ATOM 233 C ASP A 19 2.220 -4.158 0.235 1.00 0.00 C ATOM 234 O ASP A 19 1.907 -5.006 1.070 1.00 0.00 O ATOM 235 CB ASP A 19 4.262 -5.548 -0.162 1.00 0.00 C ATOM 236 CG ASP A 19 3.513 -6.853 -0.342 1.00 0.00 C ATOM 237 OD1 ASP A 19 3.155 -7.178 -1.494 1.00 0.00 O ATOM 238 OD2 ASP A 19 3.283 -7.550 0.669 1.00 0.00 O ATOM 0 H ASP A 19 4.402 -2.699 -1.540 1.00 0.00 H new ATOM 0 HA ASP A 19 3.130 -4.514 -1.666 1.00 0.00 H new ATOM 0 HB2 ASP A 19 5.203 -5.594 -0.711 1.00 0.00 H new ATOM 0 HB3 ASP A 19 4.513 -5.419 0.891 1.00 0.00 H new ATOM 243 N LYS A 20 1.522 -3.044 0.040 1.00 0.00 N ATOM 244 CA LYS A 20 0.321 -2.749 0.812 1.00 0.00 C ATOM 245 C LYS A 20 -0.928 -2.876 -0.055 1.00 0.00 C ATOM 246 O LYS A 20 -0.838 -3.137 -1.255 1.00 0.00 O ATOM 247 CB LYS A 20 0.403 -1.339 1.402 1.00 0.00 C ATOM 248 CG LYS A 20 1.017 -1.296 2.791 1.00 0.00 C ATOM 249 CD LYS A 20 0.720 0.019 3.491 1.00 0.00 C ATOM 250 CE LYS A 20 1.319 0.053 4.889 1.00 0.00 C ATOM 251 NZ LYS A 20 2.704 0.601 4.886 1.00 0.00 N ATOM 0 H LYS A 20 1.768 -2.331 -0.646 1.00 0.00 H new ATOM 0 HA LYS A 20 0.254 -3.473 1.624 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.990 -0.708 0.735 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.599 -0.913 1.443 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.629 -2.122 3.387 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.096 -1.435 2.718 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.120 0.844 2.902 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.359 0.165 3.552 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.689 0.661 5.539 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.328 -0.955 5.305 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.299 0.044 5.532 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.096 0.549 3.924 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.686 1.592 5.199 1.00 0.00 H new ATOM 265 N SER A 21 -2.091 -2.690 0.560 1.00 0.00 N ATOM 266 CA SER A 21 -3.358 -2.786 -0.156 1.00 0.00 C ATOM 267 C SER A 21 -4.440 -1.967 0.542 1.00 0.00 C ATOM 268 O SER A 21 -4.451 -1.847 1.767 1.00 0.00 O ATOM 269 CB SER A 21 -3.798 -4.248 -0.262 1.00 0.00 C ATOM 270 OG SER A 21 -3.730 -4.893 0.998 1.00 0.00 O ATOM 0 H SER A 21 -2.183 -2.472 1.552 1.00 0.00 H new ATOM 0 HA SER A 21 -3.212 -2.384 -1.159 1.00 0.00 H new ATOM 0 HB2 SER A 21 -4.817 -4.298 -0.645 1.00 0.00 H new ATOM 0 HB3 SER A 21 -3.163 -4.771 -0.977 1.00 0.00 H new ATOM 0 HG SER A 21 -4.018 -5.825 0.904 1.00 0.00 H new ATOM 276 N PHE A 22 -5.348 -1.404 -0.248 1.00 0.00 N ATOM 277 CA PHE A 22 -6.434 -0.595 0.292 1.00 0.00 C ATOM 278 C PHE A 22 -7.774 -1.012 -0.308 1.00 0.00 C ATOM 279 O PHE A 22 -7.826 -1.818 -1.237 1.00 0.00 O ATOM 280 CB PHE A 22 -6.180 0.889 0.016 1.00 0.00 C ATOM 281 CG PHE A 22 -4.880 1.388 0.578 1.00 0.00 C ATOM 282 CD1 PHE A 22 -3.671 0.940 0.069 1.00 0.00 C ATOM 283 CD2 PHE A 22 -4.866 2.307 1.615 1.00 0.00 C ATOM 284 CE1 PHE A 22 -2.474 1.397 0.585 1.00 0.00 C ATOM 285 CE2 PHE A 22 -3.671 2.769 2.135 1.00 0.00 C ATOM 286 CZ PHE A 22 -2.473 2.314 1.618 1.00 0.00 C ATOM 0 H PHE A 22 -5.353 -1.493 -1.264 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.472 -0.756 1.369 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.190 1.057 -1.061 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -6.997 1.474 0.437 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.665 0.225 -0.741 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -5.800 2.667 2.022 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.539 1.037 0.181 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -3.674 3.484 2.944 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.538 2.675 2.021 1.00 0.00 H new ATOM 296 N ARG A 23 -8.855 -0.459 0.232 1.00 0.00 N ATOM 297 CA ARG A 23 -10.195 -0.775 -0.248 1.00 0.00 C ATOM 298 C ARG A 23 -10.755 0.368 -1.090 1.00 0.00 C ATOM 299 O ARG A 23 -11.464 0.140 -2.069 1.00 0.00 O ATOM 300 CB ARG A 23 -11.128 -1.058 0.931 1.00 0.00 C ATOM 301 CG ARG A 23 -10.586 -2.095 1.901 1.00 0.00 C ATOM 302 CD ARG A 23 -11.702 -2.740 2.708 1.00 0.00 C ATOM 303 NE ARG A 23 -11.356 -4.093 3.136 1.00 0.00 N ATOM 304 CZ ARG A 23 -10.486 -4.357 4.104 1.00 0.00 C ATOM 305 NH1 ARG A 23 -9.876 -3.367 4.741 1.00 0.00 N ATOM 306 NH2 ARG A 23 -10.223 -5.615 4.437 1.00 0.00 N ATOM 0 H ARG A 23 -8.829 0.210 1.002 1.00 0.00 H new ATOM 0 HA ARG A 23 -10.129 -1.665 -0.873 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -11.310 -0.129 1.470 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -12.090 -1.399 0.548 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -10.044 -2.863 1.349 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -9.872 -1.624 2.577 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -11.918 -2.127 3.583 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -12.612 -2.771 2.108 1.00 0.00 H new ATOM 0 HE ARG A 23 -11.807 -4.878 2.666 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -10.074 -2.399 4.488 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -9.208 -3.573 5.484 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -10.689 -6.380 3.949 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -9.555 -5.817 5.181 1.00 0.00 H new ATOM 320 N GLN A 24 -10.431 1.597 -0.700 1.00 0.00 N ATOM 321 CA GLN A 24 -10.902 2.775 -1.419 1.00 0.00 C ATOM 322 C GLN A 24 -9.838 3.286 -2.385 1.00 0.00 C ATOM 323 O GLN A 24 -8.686 3.491 -2.002 1.00 0.00 O ATOM 324 CB GLN A 24 -11.286 3.880 -0.433 1.00 0.00 C ATOM 325 CG GLN A 24 -12.092 3.382 0.756 1.00 0.00 C ATOM 326 CD GLN A 24 -12.241 4.430 1.840 1.00 0.00 C ATOM 327 OE1 GLN A 24 -12.166 5.630 1.574 1.00 0.00 O ATOM 328 NE2 GLN A 24 -12.454 3.982 3.072 1.00 0.00 N ATOM 0 H GLN A 24 -9.845 1.803 0.109 1.00 0.00 H new ATOM 0 HA GLN A 24 -11.782 2.490 -1.996 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.379 4.363 -0.070 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -11.863 4.641 -0.959 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -13.081 3.073 0.416 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -11.608 2.499 1.174 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -12.509 2.979 3.247 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -12.563 4.641 3.843 1.00 0.00 H new ATOM 337 N ARG A 25 -10.232 3.488 -3.638 1.00 0.00 N ATOM 338 CA ARG A 25 -9.311 3.974 -4.659 1.00 0.00 C ATOM 339 C ARG A 25 -8.635 5.267 -4.211 1.00 0.00 C ATOM 340 O ARG A 25 -7.476 5.520 -4.541 1.00 0.00 O ATOM 341 CB ARG A 25 -10.052 4.203 -5.977 1.00 0.00 C ATOM 342 CG ARG A 25 -9.135 4.536 -7.142 1.00 0.00 C ATOM 343 CD ARG A 25 -9.912 4.671 -8.442 1.00 0.00 C ATOM 344 NE ARG A 25 -10.640 5.934 -8.517 1.00 0.00 N ATOM 345 CZ ARG A 25 -11.849 6.117 -7.999 1.00 0.00 C ATOM 346 NH1 ARG A 25 -12.463 5.123 -7.372 1.00 0.00 N ATOM 347 NH2 ARG A 25 -12.447 7.297 -8.108 1.00 0.00 N ATOM 0 H ARG A 25 -11.182 3.323 -3.971 1.00 0.00 H new ATOM 0 HA ARG A 25 -8.542 3.216 -4.809 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -10.626 3.309 -6.221 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -10.767 5.015 -5.845 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -8.605 5.466 -6.935 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -8.381 3.756 -7.247 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -9.224 4.599 -9.284 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -10.614 3.842 -8.532 1.00 0.00 H new ATOM 0 HE ARG A 25 -10.196 6.719 -8.993 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -12.007 4.215 -7.287 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -13.392 5.267 -6.975 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -11.978 8.064 -8.590 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -13.376 7.437 -7.710 1.00 0.00 H new ATOM 361 N SER A 26 -9.368 6.082 -3.459 1.00 0.00 N ATOM 362 CA SER A 26 -8.841 7.350 -2.970 1.00 0.00 C ATOM 363 C SER A 26 -7.907 7.130 -1.784 1.00 0.00 C ATOM 364 O SER A 26 -7.183 8.036 -1.373 1.00 0.00 O ATOM 365 CB SER A 26 -9.987 8.280 -2.565 1.00 0.00 C ATOM 366 OG SER A 26 -10.983 8.330 -3.572 1.00 0.00 O ATOM 0 H SER A 26 -10.328 5.887 -3.175 1.00 0.00 H new ATOM 0 HA SER A 26 -8.273 7.814 -3.776 1.00 0.00 H new ATOM 0 HB2 SER A 26 -10.428 7.934 -1.630 1.00 0.00 H new ATOM 0 HB3 SER A 26 -9.599 9.282 -2.383 1.00 0.00 H new ATOM 0 HG SER A 26 -11.705 8.929 -3.289 1.00 0.00 H new ATOM 372 N ALA A 27 -7.930 5.918 -1.238 1.00 0.00 N ATOM 373 CA ALA A 27 -7.085 5.576 -0.101 1.00 0.00 C ATOM 374 C ALA A 27 -5.700 5.132 -0.560 1.00 0.00 C ATOM 375 O ALA A 27 -4.698 5.400 0.105 1.00 0.00 O ATOM 376 CB ALA A 27 -7.740 4.488 0.736 1.00 0.00 C ATOM 0 H ALA A 27 -8.525 5.157 -1.565 1.00 0.00 H new ATOM 0 HA ALA A 27 -6.967 6.469 0.513 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -7.097 4.243 1.582 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -8.703 4.842 1.103 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -7.889 3.598 0.124 1.00 0.00 H new ATOM 382 N LEU A 28 -5.650 4.451 -1.699 1.00 0.00 N ATOM 383 CA LEU A 28 -4.387 3.968 -2.247 1.00 0.00 C ATOM 384 C LEU A 28 -3.734 5.029 -3.127 1.00 0.00 C ATOM 385 O LEU A 28 -2.545 5.315 -2.993 1.00 0.00 O ATOM 386 CB LEU A 28 -4.615 2.689 -3.055 1.00 0.00 C ATOM 387 CG LEU A 28 -3.553 2.360 -4.104 1.00 0.00 C ATOM 388 CD1 LEU A 28 -2.464 1.484 -3.505 1.00 0.00 C ATOM 389 CD2 LEU A 28 -4.186 1.678 -5.309 1.00 0.00 C ATOM 0 H LEU A 28 -6.469 4.221 -2.261 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.718 3.750 -1.415 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.683 1.852 -2.361 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.580 2.767 -3.556 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.098 3.293 -4.437 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.717 1.260 -4.267 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.990 2.009 -2.675 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.903 0.554 -3.143 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.415 1.451 -6.045 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.668 0.753 -4.992 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.929 2.341 -5.754 1.00 0.00 H new ATOM 401 N ASN A 29 -4.521 5.611 -4.026 1.00 0.00 N ATOM 402 CA ASN A 29 -4.020 6.643 -4.927 1.00 0.00 C ATOM 403 C ASN A 29 -3.280 7.729 -4.152 1.00 0.00 C ATOM 404 O ASN A 29 -2.382 8.382 -4.683 1.00 0.00 O ATOM 405 CB ASN A 29 -5.173 7.261 -5.720 1.00 0.00 C ATOM 406 CG ASN A 29 -5.567 6.421 -6.919 1.00 0.00 C ATOM 407 OD1 ASN A 29 -4.799 5.575 -7.377 1.00 0.00 O ATOM 408 ND2 ASN A 29 -6.769 6.650 -7.433 1.00 0.00 N ATOM 0 H ASN A 29 -5.508 5.386 -4.150 1.00 0.00 H new ATOM 0 HA ASN A 29 -3.321 6.176 -5.621 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -6.036 7.382 -5.066 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -4.886 8.257 -6.057 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -7.089 6.115 -8.240 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -7.373 7.361 -7.021 1.00 0.00 H new ATOM 415 N SER A 30 -3.664 7.916 -2.893 1.00 0.00 N ATOM 416 CA SER A 30 -3.040 8.925 -2.046 1.00 0.00 C ATOM 417 C SER A 30 -1.829 8.350 -1.318 1.00 0.00 C ATOM 418 O SER A 30 -0.804 9.016 -1.172 1.00 0.00 O ATOM 419 CB SER A 30 -4.050 9.466 -1.031 1.00 0.00 C ATOM 420 OG SER A 30 -3.417 10.294 -0.072 1.00 0.00 O ATOM 0 H SER A 30 -4.404 7.382 -2.438 1.00 0.00 H new ATOM 0 HA SER A 30 -2.704 9.742 -2.685 1.00 0.00 H new ATOM 0 HB2 SER A 30 -4.824 10.032 -1.550 1.00 0.00 H new ATOM 0 HB3 SER A 30 -4.545 8.635 -0.528 1.00 0.00 H new ATOM 0 HG SER A 30 -4.084 10.628 0.563 1.00 0.00 H new ATOM 426 N HIS A 31 -1.956 7.108 -0.862 1.00 0.00 N ATOM 427 CA HIS A 31 -0.872 6.441 -0.149 1.00 0.00 C ATOM 428 C HIS A 31 0.370 6.332 -1.028 1.00 0.00 C ATOM 429 O HIS A 31 1.493 6.509 -0.556 1.00 0.00 O ATOM 430 CB HIS A 31 -1.313 5.049 0.305 1.00 0.00 C ATOM 431 CG HIS A 31 -0.178 4.172 0.736 1.00 0.00 C ATOM 432 ND1 HIS A 31 0.331 4.176 2.018 1.00 0.00 N ATOM 433 CD2 HIS A 31 0.546 3.259 0.048 1.00 0.00 C ATOM 434 CE1 HIS A 31 1.321 3.304 2.098 1.00 0.00 C ATOM 435 NE2 HIS A 31 1.471 2.734 0.916 1.00 0.00 N ATOM 0 H HIS A 31 -2.798 6.543 -0.973 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.624 7.040 0.727 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.016 5.151 1.131 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.848 4.562 -0.511 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.420 2.993 -0.991 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.908 3.093 2.980 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.162 2.020 0.686 1.00 0.00 H new ATOM 443 N ARG A 32 0.160 6.040 -2.307 1.00 0.00 N ATOM 444 CA ARG A 32 1.264 5.906 -3.251 1.00 0.00 C ATOM 445 C ARG A 32 2.059 7.205 -3.345 1.00 0.00 C ATOM 446 O ARG A 32 3.230 7.200 -3.724 1.00 0.00 O ATOM 447 CB ARG A 32 0.736 5.517 -4.633 1.00 0.00 C ATOM 448 CG ARG A 32 -0.009 4.192 -4.650 1.00 0.00 C ATOM 449 CD ARG A 32 -0.266 3.715 -6.071 1.00 0.00 C ATOM 450 NE ARG A 32 -0.996 4.707 -6.857 1.00 0.00 N ATOM 451 CZ ARG A 32 -1.512 4.459 -8.055 1.00 0.00 C ATOM 452 NH1 ARG A 32 -1.381 3.259 -8.602 1.00 0.00 N ATOM 453 NH2 ARG A 32 -2.163 5.413 -8.709 1.00 0.00 N ATOM 0 H ARG A 32 -0.764 5.892 -2.714 1.00 0.00 H new ATOM 0 HA ARG A 32 1.927 5.120 -2.888 1.00 0.00 H new ATOM 0 HB2 ARG A 32 0.071 6.302 -4.993 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.572 5.463 -5.330 1.00 0.00 H new ATOM 0 HG2 ARG A 32 0.570 3.441 -4.112 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -0.958 4.300 -4.124 1.00 0.00 H new ATOM 0 HD2 ARG A 32 0.684 3.495 -6.557 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -0.833 2.785 -6.044 1.00 0.00 H new ATOM 0 HE ARG A 32 -1.116 5.641 -6.464 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -0.883 2.522 -8.102 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -1.779 3.072 -9.522 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -2.267 6.338 -8.291 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -2.559 5.221 -9.629 1.00 0.00 H new ATOM 467 N MET A 33 1.414 8.314 -3.000 1.00 0.00 N ATOM 468 CA MET A 33 2.062 9.620 -3.045 1.00 0.00 C ATOM 469 C MET A 33 3.188 9.704 -2.019 1.00 0.00 C ATOM 470 O MET A 33 4.278 10.190 -2.320 1.00 0.00 O ATOM 471 CB MET A 33 1.040 10.729 -2.791 1.00 0.00 C ATOM 472 CG MET A 33 -0.136 10.705 -3.754 1.00 0.00 C ATOM 473 SD MET A 33 -1.079 12.242 -3.738 1.00 0.00 S ATOM 474 CE MET A 33 -2.578 11.728 -4.572 1.00 0.00 C ATOM 0 H MET A 33 0.444 8.335 -2.686 1.00 0.00 H new ATOM 0 HA MET A 33 2.490 9.752 -4.039 1.00 0.00 H new ATOM 0 HB2 MET A 33 0.666 10.640 -1.771 1.00 0.00 H new ATOM 0 HB3 MET A 33 1.539 11.695 -2.864 1.00 0.00 H new ATOM 0 HG2 MET A 33 0.230 10.518 -4.764 1.00 0.00 H new ATOM 0 HG3 MET A 33 -0.795 9.876 -3.496 1.00 0.00 H new ATOM 0 HE1 MET A 33 -2.929 12.533 -5.218 1.00 0.00 H new ATOM 0 HE2 MET A 33 -2.374 10.842 -5.174 1.00 0.00 H new ATOM 0 HE3 MET A 33 -3.344 11.496 -3.833 1.00 0.00 H new ATOM 484 N ILE A 34 2.915 9.229 -0.809 1.00 0.00 N ATOM 485 CA ILE A 34 3.906 9.251 0.260 1.00 0.00 C ATOM 486 C ILE A 34 5.229 8.652 -0.204 1.00 0.00 C ATOM 487 O ILE A 34 6.296 9.014 0.295 1.00 0.00 O ATOM 488 CB ILE A 34 3.414 8.480 1.499 1.00 0.00 C ATOM 489 CG1 ILE A 34 3.740 6.991 1.364 1.00 0.00 C ATOM 490 CG2 ILE A 34 1.918 8.684 1.691 1.00 0.00 C ATOM 491 CD1 ILE A 34 2.914 6.106 2.270 1.00 0.00 C ATOM 0 H ILE A 34 2.017 8.825 -0.544 1.00 0.00 H new ATOM 0 HA ILE A 34 4.057 10.297 0.528 1.00 0.00 H new ATOM 0 HB ILE A 34 3.930 8.868 2.377 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.583 6.685 0.330 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.796 6.837 1.585 1.00 0.00 H new ATOM 0 HG21 ILE A 34 1.586 8.133 2.571 1.00 0.00 H new ATOM 0 HG22 ILE A 34 1.710 9.745 1.828 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.385 8.320 0.812 1.00 0.00 H new ATOM 0 HD11 ILE A 34 3.199 5.065 2.120 1.00 0.00 H new ATOM 0 HD12 ILE A 34 3.089 6.384 3.309 1.00 0.00 H new ATOM 0 HD13 ILE A 34 1.857 6.230 2.035 1.00 0.00 H new ATOM 503 N HIS A 35 5.154 7.736 -1.164 1.00 0.00 N ATOM 504 CA HIS A 35 6.347 7.089 -1.699 1.00 0.00 C ATOM 505 C HIS A 35 7.000 7.955 -2.772 1.00 0.00 C ATOM 506 O HIS A 35 8.195 8.246 -2.707 1.00 0.00 O ATOM 507 CB HIS A 35 5.993 5.719 -2.279 1.00 0.00 C ATOM 508 CG HIS A 35 5.409 4.776 -1.273 1.00 0.00 C ATOM 509 ND1 HIS A 35 5.976 4.548 -0.037 1.00 0.00 N ATOM 510 CD2 HIS A 35 4.300 4.001 -1.325 1.00 0.00 C ATOM 511 CE1 HIS A 35 5.242 3.672 0.627 1.00 0.00 C ATOM 512 NE2 HIS A 35 4.219 3.325 -0.132 1.00 0.00 N ATOM 0 H HIS A 35 4.280 7.425 -1.588 1.00 0.00 H new ATOM 0 HA HIS A 35 7.056 6.957 -0.882 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.283 5.852 -3.095 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.890 5.272 -2.706 1.00 0.00 H new ATOM 0 HD1 HIS A 35 6.829 4.987 0.311 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.608 3.928 -2.151 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.445 3.303 1.621 1.00 0.00 H new