USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=9 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 90:sc= -1.34 USER MOD Set 1.2: A 17 THR OG1 : rot 180:sc= 0 USER MOD Set 1.3: A 18 CYS SG : rot -51:sc= -1.36 USER MOD Set 1.4: A 31 HIS : no HE2:sc= -3.12 K(o=-7.6,f=-13!) USER MOD Set 1.5: A 35 HIS : no HD1:sc= -1.78! C(o=-7.6!,f=-12!) USER MOD Single : A 11 LYS NZ :NH3+ -122:sc=-0.000585 (180deg=-2.19!) USER MOD Single : A 20 LYS NZ :NH3+ -163:sc= -0.0452 (180deg=-0.303) 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) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -2.58! C(o=-2.6!,f=-7.2!) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 33 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 105 N LYS A 11 -7.777 -7.375 -2.067 1.00 0.00 N ATOM 106 CA LYS A 11 -8.346 -6.116 -2.533 1.00 0.00 C ATOM 107 C LYS A 11 -7.852 -5.782 -3.937 1.00 0.00 C ATOM 108 O LYS A 11 -6.763 -6.182 -4.350 1.00 0.00 O ATOM 109 CB LYS A 11 -7.984 -4.982 -1.570 1.00 0.00 C ATOM 110 CG LYS A 11 -8.400 -5.248 -0.134 1.00 0.00 C ATOM 111 CD LYS A 11 -9.881 -5.570 -0.033 1.00 0.00 C ATOM 112 CE LYS A 11 -10.716 -4.624 -0.881 1.00 0.00 C ATOM 113 NZ LYS A 11 -12.057 -4.378 -0.282 1.00 0.00 N ATOM 0 HA LYS A 11 -9.430 -6.226 -2.565 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -6.907 -4.818 -1.603 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -8.457 -4.061 -1.912 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -7.818 -6.078 0.266 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -8.174 -4.375 0.479 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -10.054 -6.597 -0.354 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -10.199 -5.504 1.008 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -10.189 -3.676 -0.993 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -10.836 -5.042 -1.880 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -12.796 -4.655 -0.959 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -12.157 -4.939 0.588 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -12.156 -3.368 -0.055 1.00 0.00 H new ATOM 127 N PRO A 12 -8.669 -5.029 -4.689 1.00 0.00 N ATOM 128 CA PRO A 12 -8.335 -4.623 -6.057 1.00 0.00 C ATOM 129 C PRO A 12 -7.199 -3.606 -6.099 1.00 0.00 C ATOM 130 O PRO A 12 -6.554 -3.423 -7.132 1.00 0.00 O ATOM 131 CB PRO A 12 -9.634 -3.995 -6.568 1.00 0.00 C ATOM 132 CG PRO A 12 -10.339 -3.532 -5.340 1.00 0.00 C ATOM 133 CD PRO A 12 -9.981 -4.516 -4.261 1.00 0.00 C ATOM 0 HA PRO A 12 -7.987 -5.463 -6.658 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.433 -3.165 -7.246 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.234 -4.719 -7.120 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.027 -2.524 -5.068 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.417 -3.501 -5.497 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.926 -4.038 -3.283 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.719 -5.314 -4.184 1.00 0.00 H new ATOM 141 N PHE A 13 -6.958 -2.948 -4.970 1.00 0.00 N ATOM 142 CA PHE A 13 -5.900 -1.949 -4.879 1.00 0.00 C ATOM 143 C PHE A 13 -4.707 -2.491 -4.098 1.00 0.00 C ATOM 144 O PHE A 13 -4.871 -3.146 -3.069 1.00 0.00 O ATOM 145 CB PHE A 13 -6.426 -0.677 -4.210 1.00 0.00 C ATOM 146 CG PHE A 13 -7.770 -0.242 -4.722 1.00 0.00 C ATOM 147 CD1 PHE A 13 -7.869 0.577 -5.835 1.00 0.00 C ATOM 148 CD2 PHE A 13 -8.933 -0.653 -4.091 1.00 0.00 C ATOM 149 CE1 PHE A 13 -9.104 0.979 -6.309 1.00 0.00 C ATOM 150 CE2 PHE A 13 -10.170 -0.255 -4.561 1.00 0.00 C ATOM 151 CZ PHE A 13 -10.255 0.563 -5.671 1.00 0.00 C ATOM 0 H PHE A 13 -7.481 -3.089 -4.106 1.00 0.00 H new ATOM 0 HA PHE A 13 -5.572 -1.710 -5.891 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -6.492 -0.842 -3.135 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -5.709 0.129 -4.365 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -6.971 0.905 -6.338 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -8.872 -1.292 -3.222 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -9.168 1.618 -7.177 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -11.069 -0.583 -4.061 1.00 0.00 H new ATOM 0 HZ PHE A 13 -11.221 0.877 -6.039 1.00 0.00 H new ATOM 161 N ARG A 14 -3.506 -2.213 -4.595 1.00 0.00 N ATOM 162 CA ARG A 14 -2.285 -2.674 -3.946 1.00 0.00 C ATOM 163 C ARG A 14 -1.129 -1.716 -4.219 1.00 0.00 C ATOM 164 O ARG A 14 -0.979 -1.207 -5.331 1.00 0.00 O ATOM 165 CB ARG A 14 -1.922 -4.078 -4.431 1.00 0.00 C ATOM 166 CG ARG A 14 -0.982 -4.822 -3.497 1.00 0.00 C ATOM 167 CD ARG A 14 -0.391 -6.053 -4.165 1.00 0.00 C ATOM 168 NE ARG A 14 0.941 -6.366 -3.655 1.00 0.00 N ATOM 169 CZ ARG A 14 1.774 -7.215 -4.248 1.00 0.00 C ATOM 170 NH1 ARG A 14 1.415 -7.831 -5.365 1.00 0.00 N ATOM 171 NH2 ARG A 14 2.970 -7.448 -3.723 1.00 0.00 N ATOM 0 H ARG A 14 -3.353 -1.671 -5.445 1.00 0.00 H new ATOM 0 HA ARG A 14 -2.465 -2.704 -2.871 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -2.836 -4.659 -4.551 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -1.459 -4.005 -5.415 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -0.178 -4.156 -3.182 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -1.521 -5.119 -2.597 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -1.051 -6.905 -4.003 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -0.338 -5.891 -5.242 1.00 0.00 H new ATOM 0 HE ARG A 14 1.249 -5.908 -2.797 1.00 0.00 H new ATOM 0 HH11 ARG A 14 0.497 -7.654 -5.772 1.00 0.00 H new ATOM 0 HH12 ARG A 14 2.057 -8.482 -5.817 1.00 0.00 H new ATOM 0 HH21 ARG A 14 3.251 -6.975 -2.864 1.00 0.00 H new ATOM 0 HH22 ARG A 14 3.609 -8.100 -4.179 1.00 0.00 H new ATOM 185 N CYS A 15 -0.314 -1.473 -3.198 1.00 0.00 N ATOM 186 CA CYS A 15 0.828 -0.576 -3.326 1.00 0.00 C ATOM 187 C CYS A 15 2.084 -1.347 -3.721 1.00 0.00 C ATOM 188 O CYS A 15 2.643 -2.095 -2.920 1.00 0.00 O ATOM 189 CB CYS A 15 1.067 0.171 -2.013 1.00 0.00 C ATOM 190 SG CYS A 15 2.467 1.335 -2.063 1.00 0.00 S ATOM 0 H CYS A 15 -0.424 -1.885 -2.272 1.00 0.00 H new ATOM 0 HA CYS A 15 0.604 0.146 -4.111 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.162 0.719 -1.749 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.242 -0.556 -1.220 1.00 0.00 H new ATOM 0 HG CYS A 15 2.046 2.504 -2.446 1.00 0.00 H new ATOM 195 N ASP A 16 2.522 -1.158 -4.961 1.00 0.00 N ATOM 196 CA ASP A 16 3.712 -1.835 -5.463 1.00 0.00 C ATOM 197 C ASP A 16 4.979 -1.129 -4.989 1.00 0.00 C ATOM 198 O ASP A 16 5.918 -0.929 -5.760 1.00 0.00 O ATOM 199 CB ASP A 16 3.687 -1.891 -6.991 1.00 0.00 C ATOM 200 CG ASP A 16 3.010 -3.143 -7.513 1.00 0.00 C ATOM 201 OD1 ASP A 16 3.506 -4.252 -7.223 1.00 0.00 O ATOM 202 OD2 ASP A 16 1.982 -3.014 -8.211 1.00 0.00 O ATOM 0 H ASP A 16 2.071 -0.542 -5.637 1.00 0.00 H new ATOM 0 HA ASP A 16 3.714 -2.852 -5.070 1.00 0.00 H new ATOM 0 HB2 ASP A 16 3.167 -1.013 -7.375 1.00 0.00 H new ATOM 0 HB3 ASP A 16 4.708 -1.849 -7.370 1.00 0.00 H new ATOM 207 N THR A 17 4.998 -0.751 -3.714 1.00 0.00 N ATOM 208 CA THR A 17 6.147 -0.065 -3.137 1.00 0.00 C ATOM 209 C THR A 17 6.520 -0.660 -1.784 1.00 0.00 C ATOM 210 O THR A 17 7.680 -0.993 -1.539 1.00 0.00 O ATOM 211 CB THR A 17 5.875 1.441 -2.965 1.00 0.00 C ATOM 212 OG1 THR A 17 5.347 1.985 -4.181 1.00 0.00 O ATOM 213 CG2 THR A 17 7.148 2.181 -2.583 1.00 0.00 C ATOM 0 H THR A 17 4.230 -0.909 -3.062 1.00 0.00 H new ATOM 0 HA THR A 17 6.976 -0.200 -3.832 1.00 0.00 H new ATOM 0 HB THR A 17 5.147 1.567 -2.164 1.00 0.00 H new ATOM 0 HG1 THR A 17 5.175 2.943 -4.063 1.00 0.00 H new ATOM 0 HG21 THR A 17 6.931 3.243 -2.467 1.00 0.00 H new ATOM 0 HG22 THR A 17 7.531 1.784 -1.643 1.00 0.00 H new ATOM 0 HG23 THR A 17 7.895 2.047 -3.365 1.00 0.00 H new ATOM 221 N CYS A 18 5.529 -0.792 -0.908 1.00 0.00 N ATOM 222 CA CYS A 18 5.753 -1.347 0.422 1.00 0.00 C ATOM 223 C CYS A 18 4.932 -2.617 0.625 1.00 0.00 C ATOM 224 O CYS A 18 4.816 -3.121 1.743 1.00 0.00 O ATOM 225 CB CYS A 18 5.394 -0.317 1.494 1.00 0.00 C ATOM 226 SG CYS A 18 3.644 0.189 1.483 1.00 0.00 S ATOM 0 H CYS A 18 4.563 -0.522 -1.095 1.00 0.00 H new ATOM 0 HA CYS A 18 6.810 -1.600 0.511 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.636 -0.729 2.474 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.017 0.567 1.357 1.00 0.00 H new ATOM 0 HG CYS A 18 3.301 0.540 0.279 1.00 0.00 H new ATOM 231 N ASP A 19 4.365 -3.129 -0.461 1.00 0.00 N ATOM 232 CA ASP A 19 3.556 -4.341 -0.403 1.00 0.00 C ATOM 233 C ASP A 19 2.330 -4.134 0.481 1.00 0.00 C ATOM 234 O ASP A 19 2.099 -4.886 1.428 1.00 0.00 O ATOM 235 CB ASP A 19 4.388 -5.511 0.124 1.00 0.00 C ATOM 236 CG ASP A 19 5.263 -6.129 -0.949 1.00 0.00 C ATOM 237 OD1 ASP A 19 4.719 -6.833 -1.826 1.00 0.00 O ATOM 238 OD2 ASP A 19 6.491 -5.908 -0.912 1.00 0.00 O ATOM 0 H ASP A 19 4.450 -2.724 -1.393 1.00 0.00 H new ATOM 0 HA ASP A 19 3.219 -4.572 -1.414 1.00 0.00 H new ATOM 0 HB2 ASP A 19 5.015 -5.166 0.946 1.00 0.00 H new ATOM 0 HB3 ASP A 19 3.722 -6.273 0.529 1.00 0.00 H new ATOM 243 N LYS A 20 1.546 -3.108 0.166 1.00 0.00 N ATOM 244 CA LYS A 20 0.343 -2.801 0.930 1.00 0.00 C ATOM 245 C LYS A 20 -0.903 -2.933 0.061 1.00 0.00 C ATOM 246 O LYS A 20 -0.810 -3.209 -1.136 1.00 0.00 O ATOM 247 CB LYS A 20 0.428 -1.386 1.507 1.00 0.00 C ATOM 248 CG LYS A 20 1.034 -1.332 2.899 1.00 0.00 C ATOM 249 CD LYS A 20 0.701 -0.027 3.602 1.00 0.00 C ATOM 250 CE LYS A 20 1.094 -0.068 5.070 1.00 0.00 C ATOM 251 NZ LYS A 20 0.268 -1.040 5.838 1.00 0.00 N ATOM 0 H LYS A 20 1.723 -2.475 -0.614 1.00 0.00 H new ATOM 0 HA LYS A 20 0.270 -3.517 1.748 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.022 -0.765 0.837 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.573 -0.955 1.538 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.664 -2.170 3.490 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.116 -1.443 2.830 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.219 0.796 3.109 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.367 0.171 3.516 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.147 -0.338 5.157 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.983 0.926 5.504 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.355 -0.842 6.855 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.728 -0.952 5.552 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.599 -2.007 5.644 1.00 0.00 H new ATOM 265 N SER A 21 -2.068 -2.733 0.669 1.00 0.00 N ATOM 266 CA SER A 21 -3.333 -2.832 -0.050 1.00 0.00 C ATOM 267 C SER A 21 -4.413 -2.000 0.634 1.00 0.00 C ATOM 268 O SER A 21 -4.427 -1.865 1.858 1.00 0.00 O ATOM 269 CB SER A 21 -3.779 -4.292 -0.141 1.00 0.00 C ATOM 270 OG SER A 21 -3.567 -4.968 1.086 1.00 0.00 O ATOM 0 H SER A 21 -2.162 -2.501 1.658 1.00 0.00 H new ATOM 0 HA SER A 21 -3.182 -2.442 -1.057 1.00 0.00 H new ATOM 0 HB2 SER A 21 -4.835 -4.337 -0.407 1.00 0.00 H new ATOM 0 HB3 SER A 21 -3.229 -4.795 -0.936 1.00 0.00 H new ATOM 0 HG SER A 21 -3.862 -5.899 1.002 1.00 0.00 H new ATOM 276 N PHE A 22 -5.317 -1.444 -0.165 1.00 0.00 N ATOM 277 CA PHE A 22 -6.402 -0.624 0.361 1.00 0.00 C ATOM 278 C PHE A 22 -7.744 -1.055 -0.223 1.00 0.00 C ATOM 279 O PHE A 22 -7.799 -1.884 -1.132 1.00 0.00 O ATOM 280 CB PHE A 22 -6.149 0.854 0.052 1.00 0.00 C ATOM 281 CG PHE A 22 -4.841 1.362 0.585 1.00 0.00 C ATOM 282 CD1 PHE A 22 -3.640 0.881 0.087 1.00 0.00 C ATOM 283 CD2 PHE A 22 -4.810 2.322 1.584 1.00 0.00 C ATOM 284 CE1 PHE A 22 -2.435 1.347 0.577 1.00 0.00 C ATOM 285 CE2 PHE A 22 -3.608 2.792 2.077 1.00 0.00 C ATOM 286 CZ PHE A 22 -2.418 2.305 1.572 1.00 0.00 C ATOM 0 H PHE A 22 -5.320 -1.546 -1.180 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.436 -0.762 1.442 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.174 1.001 -1.028 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -6.959 1.449 0.473 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.646 0.134 -0.693 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -5.737 2.708 1.982 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.506 0.962 0.182 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -3.599 3.539 2.856 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.477 2.672 1.954 1.00 0.00 H new ATOM 296 N ARG A 23 -8.823 -0.487 0.305 1.00 0.00 N ATOM 297 CA ARG A 23 -10.164 -0.813 -0.163 1.00 0.00 C ATOM 298 C ARG A 23 -10.732 0.316 -1.019 1.00 0.00 C ATOM 299 O ARG A 23 -11.440 0.071 -1.995 1.00 0.00 O ATOM 300 CB ARG A 23 -11.090 -1.081 1.025 1.00 0.00 C ATOM 301 CG ARG A 23 -10.615 -2.210 1.925 1.00 0.00 C ATOM 302 CD ARG A 23 -11.779 -2.889 2.630 1.00 0.00 C ATOM 303 NE ARG A 23 -12.086 -2.258 3.911 1.00 0.00 N ATOM 304 CZ ARG A 23 -13.243 -2.409 4.546 1.00 0.00 C ATOM 305 NH1 ARG A 23 -14.197 -3.167 4.022 1.00 0.00 N ATOM 306 NH2 ARG A 23 -13.447 -1.803 5.709 1.00 0.00 N ATOM 0 H ARG A 23 -8.794 0.201 1.057 1.00 0.00 H new ATOM 0 HA ARG A 23 -10.099 -1.712 -0.776 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -11.181 -0.170 1.617 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -12.086 -1.320 0.652 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -10.069 -2.944 1.332 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -9.919 -1.817 2.666 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -12.660 -2.856 1.989 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -11.542 -3.941 2.791 1.00 0.00 H new ATOM 0 HE ARG A 23 -11.373 -1.669 4.342 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -14.043 -3.636 3.129 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -15.084 -3.281 4.512 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -12.715 -1.221 6.116 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -14.336 -1.920 6.196 1.00 0.00 H new ATOM 320 N GLN A 24 -10.414 1.551 -0.646 1.00 0.00 N ATOM 321 CA GLN A 24 -10.894 2.717 -1.379 1.00 0.00 C ATOM 322 C GLN A 24 -9.825 3.235 -2.336 1.00 0.00 C ATOM 323 O GLN A 24 -8.675 3.439 -1.946 1.00 0.00 O ATOM 324 CB GLN A 24 -11.304 3.824 -0.406 1.00 0.00 C ATOM 325 CG GLN A 24 -12.117 3.324 0.777 1.00 0.00 C ATOM 326 CD GLN A 24 -13.604 3.273 0.485 1.00 0.00 C ATOM 327 OE1 GLN A 24 -14.343 4.203 0.807 1.00 0.00 O ATOM 328 NE2 GLN A 24 -14.050 2.184 -0.130 1.00 0.00 N ATOM 0 H GLN A 24 -9.827 1.770 0.159 1.00 0.00 H new ATOM 0 HA GLN A 24 -11.764 2.416 -1.963 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.407 4.321 -0.036 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -11.885 4.573 -0.945 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -11.771 2.329 1.056 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -11.941 3.974 1.634 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -13.401 1.437 -0.379 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -15.041 2.094 -0.354 1.00 0.00 H new ATOM 337 N ARG A 25 -10.213 3.446 -3.589 1.00 0.00 N ATOM 338 CA ARG A 25 -9.288 3.939 -4.602 1.00 0.00 C ATOM 339 C ARG A 25 -8.613 5.228 -4.142 1.00 0.00 C ATOM 340 O ARG A 25 -7.449 5.477 -4.455 1.00 0.00 O ATOM 341 CB ARG A 25 -10.024 4.179 -5.922 1.00 0.00 C ATOM 342 CG ARG A 25 -9.102 4.540 -7.076 1.00 0.00 C ATOM 343 CD ARG A 25 -9.853 4.576 -8.398 1.00 0.00 C ATOM 344 NE ARG A 25 -9.098 5.270 -9.437 1.00 0.00 N ATOM 345 CZ ARG A 25 -9.030 6.593 -9.537 1.00 0.00 C ATOM 346 NH1 ARG A 25 -9.667 7.361 -8.664 1.00 0.00 N ATOM 347 NH2 ARG A 25 -8.322 7.151 -10.511 1.00 0.00 N ATOM 0 H ARG A 25 -11.161 3.283 -3.927 1.00 0.00 H new ATOM 0 HA ARG A 25 -8.519 3.182 -4.755 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -10.586 3.282 -6.183 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -10.750 4.980 -5.783 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -8.646 5.512 -6.889 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -8.291 3.814 -7.136 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -10.064 3.557 -8.723 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -10.814 5.071 -8.256 1.00 0.00 H new ATOM 0 HE ARG A 25 -8.595 4.708 -10.124 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -10.211 6.936 -7.913 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -9.613 8.376 -8.743 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -7.829 6.564 -11.184 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -8.271 8.167 -10.587 1.00 0.00 H new ATOM 361 N SER A 26 -9.353 6.043 -3.397 1.00 0.00 N ATOM 362 CA SER A 26 -8.829 7.309 -2.897 1.00 0.00 C ATOM 363 C SER A 26 -7.871 7.077 -1.732 1.00 0.00 C ATOM 364 O SER A 26 -7.135 7.978 -1.331 1.00 0.00 O ATOM 365 CB SER A 26 -9.974 8.222 -2.456 1.00 0.00 C ATOM 366 OG SER A 26 -10.991 8.277 -3.442 1.00 0.00 O ATOM 0 H SER A 26 -10.317 5.849 -3.126 1.00 0.00 H new ATOM 0 HA SER A 26 -8.281 7.792 -3.706 1.00 0.00 H new ATOM 0 HB2 SER A 26 -10.392 7.858 -1.517 1.00 0.00 H new ATOM 0 HB3 SER A 26 -9.591 9.225 -2.267 1.00 0.00 H new ATOM 0 HG SER A 26 -11.712 8.866 -3.136 1.00 0.00 H new ATOM 372 N ALA A 27 -7.886 5.862 -1.194 1.00 0.00 N ATOM 373 CA ALA A 27 -7.018 5.510 -0.077 1.00 0.00 C ATOM 374 C ALA A 27 -5.639 5.081 -0.567 1.00 0.00 C ATOM 375 O ALA A 27 -4.625 5.375 0.067 1.00 0.00 O ATOM 376 CB ALA A 27 -7.652 4.405 0.755 1.00 0.00 C ATOM 0 H ALA A 27 -8.490 5.105 -1.514 1.00 0.00 H new ATOM 0 HA ALA A 27 -6.893 6.395 0.547 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -6.993 4.152 1.586 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -8.611 4.747 1.144 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -7.806 3.524 0.132 1.00 0.00 H new ATOM 382 N LEU A 28 -5.608 4.386 -1.699 1.00 0.00 N ATOM 383 CA LEU A 28 -4.353 3.916 -2.274 1.00 0.00 C ATOM 384 C LEU A 28 -3.719 4.992 -3.149 1.00 0.00 C ATOM 385 O LEU A 28 -2.528 5.280 -3.032 1.00 0.00 O ATOM 386 CB LEU A 28 -4.589 2.647 -3.095 1.00 0.00 C ATOM 387 CG LEU A 28 -3.545 2.340 -4.170 1.00 0.00 C ATOM 388 CD1 LEU A 28 -2.441 1.460 -3.605 1.00 0.00 C ATOM 389 CD2 LEU A 28 -4.198 1.673 -5.372 1.00 0.00 C ATOM 0 H LEU A 28 -6.438 4.136 -2.237 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.669 3.690 -1.456 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.638 1.800 -2.411 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.564 2.725 -3.576 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.101 3.280 -4.498 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.707 1.252 -4.384 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.954 1.974 -2.776 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.869 0.523 -3.250 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.441 1.462 -6.127 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.669 0.741 -5.060 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.953 2.338 -5.792 1.00 0.00 H new ATOM 401 N ASN A 29 -4.523 5.584 -4.026 1.00 0.00 N ATOM 402 CA ASN A 29 -4.041 6.630 -4.921 1.00 0.00 C ATOM 403 C ASN A 29 -3.298 7.712 -4.143 1.00 0.00 C ATOM 404 O ASN A 29 -2.411 8.377 -4.677 1.00 0.00 O ATOM 405 CB ASN A 29 -5.208 7.250 -5.691 1.00 0.00 C ATOM 406 CG ASN A 29 -5.557 6.467 -6.942 1.00 0.00 C ATOM 407 OD1 ASN A 29 -4.728 5.733 -7.479 1.00 0.00 O ATOM 408 ND2 ASN A 29 -6.789 6.622 -7.412 1.00 0.00 N ATOM 0 H ASN A 29 -5.511 5.357 -4.136 1.00 0.00 H new ATOM 0 HA ASN A 29 -3.348 6.176 -5.629 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -6.082 7.300 -5.042 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -4.955 8.274 -5.965 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -7.081 6.122 -8.251 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -7.443 7.241 -6.934 1.00 0.00 H new ATOM 415 N SER A 30 -3.667 7.882 -2.877 1.00 0.00 N ATOM 416 CA SER A 30 -3.039 8.885 -2.025 1.00 0.00 C ATOM 417 C SER A 30 -1.810 8.311 -1.326 1.00 0.00 C ATOM 418 O SER A 30 -0.790 8.986 -1.184 1.00 0.00 O ATOM 419 CB SER A 30 -4.037 9.400 -0.986 1.00 0.00 C ATOM 420 OG SER A 30 -3.406 10.265 -0.059 1.00 0.00 O ATOM 0 H SER A 30 -4.398 7.338 -2.419 1.00 0.00 H new ATOM 0 HA SER A 30 -2.722 9.715 -2.656 1.00 0.00 H new ATOM 0 HB2 SER A 30 -4.848 9.928 -1.487 1.00 0.00 H new ATOM 0 HB3 SER A 30 -4.483 8.558 -0.457 1.00 0.00 H new ATOM 0 HG SER A 30 -4.065 10.582 0.594 1.00 0.00 H new ATOM 426 N HIS A 31 -1.915 7.059 -0.891 1.00 0.00 N ATOM 427 CA HIS A 31 -0.813 6.393 -0.207 1.00 0.00 C ATOM 428 C HIS A 31 0.416 6.313 -1.107 1.00 0.00 C ATOM 429 O HIS A 31 1.541 6.536 -0.659 1.00 0.00 O ATOM 430 CB HIS A 31 -1.231 4.989 0.232 1.00 0.00 C ATOM 431 CG HIS A 31 -0.082 4.127 0.656 1.00 0.00 C ATOM 432 ND1 HIS A 31 0.449 4.153 1.928 1.00 0.00 N ATOM 433 CD2 HIS A 31 0.637 3.209 -0.031 1.00 0.00 C ATOM 434 CE1 HIS A 31 1.446 3.290 2.005 1.00 0.00 C ATOM 435 NE2 HIS A 31 1.580 2.703 0.829 1.00 0.00 N ATOM 0 H HIS A 31 -2.752 6.486 -1.000 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.558 6.980 0.675 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.937 5.071 1.058 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.756 4.502 -0.589 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.123 4.746 2.691 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.495 2.927 -1.064 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.049 3.097 2.880 1.00 0.00 H new ATOM 443 N ARG A 32 0.194 5.992 -2.377 1.00 0.00 N ATOM 444 CA ARG A 32 1.283 5.881 -3.339 1.00 0.00 C ATOM 445 C ARG A 32 2.047 7.197 -3.451 1.00 0.00 C ATOM 446 O ARG A 32 3.209 7.220 -3.856 1.00 0.00 O ATOM 447 CB ARG A 32 0.741 5.475 -4.711 1.00 0.00 C ATOM 448 CG ARG A 32 -0.027 4.163 -4.699 1.00 0.00 C ATOM 449 CD ARG A 32 -0.572 3.824 -6.077 1.00 0.00 C ATOM 450 NE ARG A 32 -1.507 4.837 -6.560 1.00 0.00 N ATOM 451 CZ ARG A 32 -1.132 5.935 -7.207 1.00 0.00 C ATOM 452 NH1 ARG A 32 0.153 6.160 -7.448 1.00 0.00 N ATOM 453 NH2 ARG A 32 -2.042 6.809 -7.616 1.00 0.00 N ATOM 0 H ARG A 32 -0.731 5.804 -2.764 1.00 0.00 H new ATOM 0 HA ARG A 32 1.969 5.112 -2.985 1.00 0.00 H new ATOM 0 HB2 ARG A 32 0.088 6.265 -5.083 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.573 5.393 -5.411 1.00 0.00 H new ATOM 0 HG2 ARG A 32 0.627 3.361 -4.358 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -0.850 4.228 -3.987 1.00 0.00 H new ATOM 0 HD2 ARG A 32 0.255 3.729 -6.781 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -1.073 2.856 -6.041 1.00 0.00 H new ATOM 0 HE ARG A 32 -2.503 4.693 -6.391 1.00 0.00 H new ATOM 0 HH11 ARG A 32 0.855 5.489 -7.136 1.00 0.00 H new ATOM 0 HH12 ARG A 32 0.439 7.004 -7.945 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -3.031 6.638 -7.434 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -1.753 7.652 -8.113 1.00 0.00 H new ATOM 467 N MET A 33 1.385 8.292 -3.090 1.00 0.00 N ATOM 468 CA MET A 33 2.001 9.612 -3.150 1.00 0.00 C ATOM 469 C MET A 33 3.138 9.727 -2.139 1.00 0.00 C ATOM 470 O MET A 33 4.212 10.238 -2.455 1.00 0.00 O ATOM 471 CB MET A 33 0.957 10.698 -2.886 1.00 0.00 C ATOM 472 CG MET A 33 -0.233 10.639 -3.830 1.00 0.00 C ATOM 473 SD MET A 33 -1.263 12.116 -3.743 1.00 0.00 S ATOM 474 CE MET A 33 -2.290 11.899 -5.194 1.00 0.00 C ATOM 0 H MET A 33 0.422 8.291 -2.753 1.00 0.00 H new ATOM 0 HA MET A 33 2.412 9.749 -4.150 1.00 0.00 H new ATOM 0 HB2 MET A 33 0.601 10.607 -1.860 1.00 0.00 H new ATOM 0 HB3 MET A 33 1.431 11.675 -2.973 1.00 0.00 H new ATOM 0 HG2 MET A 33 0.125 10.510 -4.852 1.00 0.00 H new ATOM 0 HG3 MET A 33 -0.838 9.764 -3.591 1.00 0.00 H new ATOM 0 HE1 MET A 33 -2.983 12.736 -5.278 1.00 0.00 H new ATOM 0 HE2 MET A 33 -1.660 11.859 -6.083 1.00 0.00 H new ATOM 0 HE3 MET A 33 -2.853 10.970 -5.106 1.00 0.00 H new ATOM 484 N ILE A 34 2.894 9.249 -0.924 1.00 0.00 N ATOM 485 CA ILE A 34 3.898 9.298 0.132 1.00 0.00 C ATOM 486 C ILE A 34 5.226 8.720 -0.345 1.00 0.00 C ATOM 487 O ILE A 34 6.291 9.101 0.141 1.00 0.00 O ATOM 488 CB ILE A 34 3.436 8.529 1.384 1.00 0.00 C ATOM 489 CG1 ILE A 34 3.788 7.045 1.256 1.00 0.00 C ATOM 490 CG2 ILE A 34 1.940 8.707 1.594 1.00 0.00 C ATOM 491 CD1 ILE A 34 2.983 6.152 2.174 1.00 0.00 C ATOM 0 H ILE A 34 2.010 8.823 -0.646 1.00 0.00 H new ATOM 0 HA ILE A 34 4.034 10.348 0.390 1.00 0.00 H new ATOM 0 HB ILE A 34 3.955 8.934 2.253 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.629 6.730 0.225 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.848 6.912 1.470 1.00 0.00 H new ATOM 0 HG21 ILE A 34 1.629 8.157 2.483 1.00 0.00 H new ATOM 0 HG22 ILE A 34 1.714 9.765 1.725 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.403 8.326 0.726 1.00 0.00 H new ATOM 0 HD11 ILE A 34 3.285 5.115 2.030 1.00 0.00 H new ATOM 0 HD12 ILE A 34 3.160 6.441 3.210 1.00 0.00 H new ATOM 0 HD13 ILE A 34 1.922 6.256 1.945 1.00 0.00 H new ATOM 503 N HIS A 35 5.155 7.799 -1.301 1.00 0.00 N ATOM 504 CA HIS A 35 6.352 7.170 -1.846 1.00 0.00 C ATOM 505 C HIS A 35 6.973 8.038 -2.937 1.00 0.00 C ATOM 506 O HIS A 35 8.174 8.311 -2.920 1.00 0.00 O ATOM 507 CB HIS A 35 6.017 5.787 -2.407 1.00 0.00 C ATOM 508 CG HIS A 35 5.465 4.844 -1.384 1.00 0.00 C ATOM 509 ND1 HIS A 35 6.049 4.644 -0.151 1.00 0.00 N ATOM 510 CD2 HIS A 35 4.373 4.044 -1.415 1.00 0.00 C ATOM 511 CE1 HIS A 35 5.342 3.761 0.531 1.00 0.00 C ATOM 512 NE2 HIS A 35 4.319 3.381 -0.213 1.00 0.00 N ATOM 0 H HIS A 35 4.281 7.472 -1.714 1.00 0.00 H new ATOM 0 HA HIS A 35 7.075 7.060 -1.038 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.294 5.897 -3.215 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.917 5.352 -2.842 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.674 3.945 -2.233 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.563 3.409 1.528 1.00 0.00 H new ATOM 0 HE2 HIS A 35 3.605 2.705 0.060 1.00 0.00 H new