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 110:sc= -0.0819 USER MOD Set 1.2: A 17 THR OG1 : rot 91:sc= 1.11 USER MOD Set 1.3: A 18 CYS SG : rot -45:sc= -1.57 USER MOD Set 1.4: A 31 HIS : no HE2:sc= -4.09 K(o=-8,f=-15!) USER MOD Set 1.5: A 35 HIS : no HD1:sc= -3.39! C(o=-8!,f=-12!) USER MOD Single : A 11 LYS NZ :NH3+ -130:sc= 0 (180deg=-0.819) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.0247 K(o=-0.025,f=-1.6!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -1.05 K(o=-1.1,f=-3.4!) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 33 MET CE :methyl -148:sc= -0.0762 (180deg=-1.87!) USER MOD ----------------------------------------------------------------- ATOM 105 N LYS A 11 -7.826 -7.402 -1.735 1.00 0.00 N ATOM 106 CA LYS A 11 -8.374 -6.167 -2.284 1.00 0.00 C ATOM 107 C LYS A 11 -7.832 -5.908 -3.686 1.00 0.00 C ATOM 108 O LYS A 11 -6.737 -6.342 -4.044 1.00 0.00 O ATOM 109 CB LYS A 11 -8.039 -4.986 -1.370 1.00 0.00 C ATOM 110 CG LYS A 11 -8.503 -5.176 0.064 1.00 0.00 C ATOM 111 CD LYS A 11 -9.985 -5.504 0.132 1.00 0.00 C ATOM 112 CE LYS A 11 -10.799 -4.593 -0.774 1.00 0.00 C ATOM 113 NZ LYS A 11 -12.177 -4.378 -0.250 1.00 0.00 N ATOM 0 HA LYS A 11 -9.457 -6.275 -2.346 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -6.961 -4.827 -1.376 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -8.496 -4.083 -1.774 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -7.930 -5.978 0.529 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -8.304 -4.269 0.635 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -10.143 -6.543 -0.158 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -10.334 -5.404 1.160 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -10.294 -3.632 -0.872 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -10.854 -5.028 -1.772 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -12.868 -4.556 -1.007 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -12.354 -5.030 0.540 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -12.273 -3.397 0.083 1.00 0.00 H new ATOM 127 N PRO A 12 -8.615 -5.183 -4.499 1.00 0.00 N ATOM 128 CA PRO A 12 -8.233 -4.848 -5.874 1.00 0.00 C ATOM 129 C PRO A 12 -7.082 -3.849 -5.929 1.00 0.00 C ATOM 130 O PRO A 12 -6.302 -3.837 -6.882 1.00 0.00 O ATOM 131 CB PRO A 12 -9.506 -4.230 -6.456 1.00 0.00 C ATOM 132 CG PRO A 12 -10.243 -3.699 -5.275 1.00 0.00 C ATOM 133 CD PRO A 12 -9.932 -4.634 -4.139 1.00 0.00 C ATOM 0 HA PRO A 12 -7.878 -5.721 -6.422 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.272 -3.437 -7.166 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.098 -4.973 -6.991 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -9.926 -2.682 -5.042 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.315 -3.662 -5.468 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.901 -4.109 -3.184 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.683 -5.419 -4.048 1.00 0.00 H new ATOM 141 N PHE A 13 -6.982 -3.012 -4.902 1.00 0.00 N ATOM 142 CA PHE A 13 -5.926 -2.008 -4.834 1.00 0.00 C ATOM 143 C PHE A 13 -4.721 -2.538 -4.064 1.00 0.00 C ATOM 144 O PHE A 13 -4.867 -3.159 -3.011 1.00 0.00 O ATOM 145 CB PHE A 13 -6.449 -0.732 -4.170 1.00 0.00 C ATOM 146 CG PHE A 13 -7.818 -0.330 -4.639 1.00 0.00 C ATOM 147 CD1 PHE A 13 -8.951 -0.818 -4.008 1.00 0.00 C ATOM 148 CD2 PHE A 13 -7.972 0.535 -5.710 1.00 0.00 C ATOM 149 CE1 PHE A 13 -10.212 -0.450 -4.438 1.00 0.00 C ATOM 150 CE2 PHE A 13 -9.231 0.907 -6.143 1.00 0.00 C ATOM 151 CZ PHE A 13 -10.352 0.414 -5.506 1.00 0.00 C ATOM 0 H PHE A 13 -7.619 -3.009 -4.105 1.00 0.00 H new ATOM 0 HA PHE A 13 -5.612 -1.777 -5.852 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -6.472 -0.877 -3.090 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -5.752 0.083 -4.368 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -8.848 -1.493 -3.171 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -7.098 0.923 -6.212 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -11.088 -0.838 -3.939 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -9.337 1.583 -6.979 1.00 0.00 H new ATOM 0 HZ PHE A 13 -11.337 0.703 -5.842 1.00 0.00 H new ATOM 161 N ARG A 14 -3.529 -2.290 -4.598 1.00 0.00 N ATOM 162 CA ARG A 14 -2.298 -2.743 -3.963 1.00 0.00 C ATOM 163 C ARG A 14 -1.143 -1.796 -4.277 1.00 0.00 C ATOM 164 O ARG A 14 -0.992 -1.338 -5.410 1.00 0.00 O ATOM 165 CB ARG A 14 -1.950 -4.159 -4.428 1.00 0.00 C ATOM 166 CG ARG A 14 -0.764 -4.766 -3.697 1.00 0.00 C ATOM 167 CD ARG A 14 -0.253 -6.013 -4.402 1.00 0.00 C ATOM 168 NE ARG A 14 0.174 -5.731 -5.770 1.00 0.00 N ATOM 169 CZ ARG A 14 0.929 -6.555 -6.488 1.00 0.00 C ATOM 170 NH1 ARG A 14 1.338 -7.705 -5.971 1.00 0.00 N ATOM 171 NH2 ARG A 14 1.276 -6.228 -7.727 1.00 0.00 N ATOM 0 H ARG A 14 -3.390 -1.778 -5.469 1.00 0.00 H new ATOM 0 HA ARG A 14 -2.457 -2.750 -2.885 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -2.819 -4.802 -4.289 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -1.736 -4.139 -5.497 1.00 0.00 H new ATOM 0 HG2 ARG A 14 0.038 -4.031 -3.629 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -1.054 -5.017 -2.677 1.00 0.00 H new ATOM 0 HD2 ARG A 14 0.582 -6.431 -3.840 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -1.038 -6.769 -4.416 1.00 0.00 H new ATOM 0 HE ARG A 14 -0.124 -4.854 -6.197 1.00 0.00 H new ATOM 0 HH11 ARG A 14 1.073 -7.959 -5.019 1.00 0.00 H new ATOM 0 HH12 ARG A 14 1.918 -8.336 -6.525 1.00 0.00 H new ATOM 0 HH21 ARG A 14 0.963 -5.344 -8.128 1.00 0.00 H new ATOM 0 HH22 ARG A 14 1.856 -6.861 -8.278 1.00 0.00 H new ATOM 185 N CYS A 15 -0.332 -1.505 -3.266 1.00 0.00 N ATOM 186 CA CYS A 15 0.808 -0.612 -3.432 1.00 0.00 C ATOM 187 C CYS A 15 2.057 -1.392 -3.833 1.00 0.00 C ATOM 188 O CYS A 15 2.574 -2.197 -3.058 1.00 0.00 O ATOM 189 CB CYS A 15 1.070 0.162 -2.138 1.00 0.00 C ATOM 190 SG CYS A 15 2.437 1.360 -2.252 1.00 0.00 S ATOM 0 H CYS A 15 -0.443 -1.875 -2.322 1.00 0.00 H new ATOM 0 HA CYS A 15 0.571 0.094 -4.228 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.160 0.691 -1.853 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.289 -0.548 -1.341 1.00 0.00 H new ATOM 0 HG CYS A 15 1.959 2.568 -2.217 1.00 0.00 H new ATOM 195 N ASP A 16 2.535 -1.148 -5.048 1.00 0.00 N ATOM 196 CA ASP A 16 3.724 -1.826 -5.552 1.00 0.00 C ATOM 197 C ASP A 16 4.986 -1.263 -4.906 1.00 0.00 C ATOM 198 O ASP A 16 6.102 -1.633 -5.272 1.00 0.00 O ATOM 199 CB ASP A 16 3.809 -1.688 -7.073 1.00 0.00 C ATOM 200 CG ASP A 16 4.269 -0.310 -7.505 1.00 0.00 C ATOM 201 OD1 ASP A 16 3.658 0.686 -7.063 1.00 0.00 O ATOM 202 OD2 ASP A 16 5.242 -0.226 -8.283 1.00 0.00 O ATOM 0 H ASP A 16 2.118 -0.486 -5.702 1.00 0.00 H new ATOM 0 HA ASP A 16 3.647 -2.882 -5.294 1.00 0.00 H new ATOM 0 HB2 ASP A 16 4.497 -2.437 -7.465 1.00 0.00 H new ATOM 0 HB3 ASP A 16 2.831 -1.895 -7.509 1.00 0.00 H new ATOM 207 N THR A 17 4.802 -0.364 -3.944 1.00 0.00 N ATOM 208 CA THR A 17 5.925 0.252 -3.249 1.00 0.00 C ATOM 209 C THR A 17 6.290 -0.531 -1.993 1.00 0.00 C ATOM 210 O THR A 17 7.391 -1.070 -1.883 1.00 0.00 O ATOM 211 CB THR A 17 5.613 1.709 -2.859 1.00 0.00 C ATOM 212 OG1 THR A 17 4.859 2.344 -3.898 1.00 0.00 O ATOM 213 CG2 THR A 17 6.895 2.488 -2.607 1.00 0.00 C ATOM 0 H THR A 17 3.885 -0.046 -3.629 1.00 0.00 H new ATOM 0 HA THR A 17 6.769 0.241 -3.939 1.00 0.00 H new ATOM 0 HB THR A 17 5.027 1.698 -1.940 1.00 0.00 H new ATOM 0 HG1 THR A 17 3.901 2.225 -3.727 1.00 0.00 H new ATOM 0 HG21 THR A 17 6.649 3.514 -2.333 1.00 0.00 H new ATOM 0 HG22 THR A 17 7.452 2.019 -1.796 1.00 0.00 H new ATOM 0 HG23 THR A 17 7.504 2.490 -3.511 1.00 0.00 H new ATOM 221 N CYS A 18 5.359 -0.590 -1.046 1.00 0.00 N ATOM 222 CA CYS A 18 5.583 -1.307 0.203 1.00 0.00 C ATOM 223 C CYS A 18 4.786 -2.608 0.233 1.00 0.00 C ATOM 224 O CYS A 18 4.715 -3.281 1.262 1.00 0.00 O ATOM 225 CB CYS A 18 5.194 -0.430 1.395 1.00 0.00 C ATOM 226 SG CYS A 18 3.507 0.252 1.298 1.00 0.00 S ATOM 0 H CYS A 18 4.442 -0.149 -1.120 1.00 0.00 H new ATOM 0 HA CYS A 18 6.644 -1.549 0.269 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.285 -1.017 2.309 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.903 0.394 1.473 1.00 0.00 H new ATOM 0 HG CYS A 18 3.292 0.710 0.100 1.00 0.00 H new ATOM 231 N ASP A 19 4.190 -2.956 -0.901 1.00 0.00 N ATOM 232 CA ASP A 19 3.399 -4.177 -1.006 1.00 0.00 C ATOM 233 C ASP A 19 2.177 -4.114 -0.096 1.00 0.00 C ATOM 234 O ASP A 19 1.826 -5.095 0.561 1.00 0.00 O ATOM 235 CB ASP A 19 4.253 -5.395 -0.650 1.00 0.00 C ATOM 236 CG ASP A 19 4.952 -5.986 -1.859 1.00 0.00 C ATOM 237 OD1 ASP A 19 4.270 -6.635 -2.680 1.00 0.00 O ATOM 238 OD2 ASP A 19 6.180 -5.799 -1.984 1.00 0.00 O ATOM 0 H ASP A 19 4.239 -2.410 -1.761 1.00 0.00 H new ATOM 0 HA ASP A 19 3.057 -4.271 -2.037 1.00 0.00 H new ATOM 0 HB2 ASP A 19 4.998 -5.108 0.092 1.00 0.00 H new ATOM 0 HB3 ASP A 19 3.622 -6.156 -0.191 1.00 0.00 H new ATOM 243 N LYS A 20 1.532 -2.953 -0.060 1.00 0.00 N ATOM 244 CA LYS A 20 0.349 -2.759 0.770 1.00 0.00 C ATOM 245 C LYS A 20 -0.925 -2.925 -0.053 1.00 0.00 C ATOM 246 O LYS A 20 -0.871 -3.238 -1.242 1.00 0.00 O ATOM 247 CB LYS A 20 0.375 -1.372 1.416 1.00 0.00 C ATOM 248 CG LYS A 20 1.027 -1.353 2.787 1.00 0.00 C ATOM 249 CD LYS A 20 0.715 -0.067 3.535 1.00 0.00 C ATOM 250 CE LYS A 20 1.742 0.208 4.623 1.00 0.00 C ATOM 251 NZ LYS A 20 1.154 0.966 5.762 1.00 0.00 N ATOM 0 H LYS A 20 1.809 -2.131 -0.597 1.00 0.00 H new ATOM 0 HA LYS A 20 0.357 -3.517 1.553 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.908 -0.684 0.760 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.646 -1.002 1.503 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.679 -2.207 3.368 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.106 -1.460 2.679 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.694 0.767 2.834 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.278 -0.135 3.979 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.148 -0.736 4.986 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.574 0.772 4.202 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.885 1.133 6.482 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.789 1.878 5.421 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.376 0.417 6.180 1.00 0.00 H new ATOM 265 N SER A 21 -2.070 -2.710 0.588 1.00 0.00 N ATOM 266 CA SER A 21 -3.357 -2.838 -0.084 1.00 0.00 C ATOM 267 C SER A 21 -4.423 -2.003 0.620 1.00 0.00 C ATOM 268 O SER A 21 -4.411 -1.864 1.843 1.00 0.00 O ATOM 269 CB SER A 21 -3.790 -4.305 -0.129 1.00 0.00 C ATOM 270 OG SER A 21 -3.563 -4.942 1.116 1.00 0.00 O ATOM 0 H SER A 21 -2.132 -2.447 1.571 1.00 0.00 H new ATOM 0 HA SER A 21 -3.245 -2.468 -1.103 1.00 0.00 H new ATOM 0 HB2 SER A 21 -4.848 -4.368 -0.386 1.00 0.00 H new ATOM 0 HB3 SER A 21 -3.240 -4.826 -0.913 1.00 0.00 H new ATOM 0 HG SER A 21 -3.849 -5.878 1.062 1.00 0.00 H new ATOM 276 N PHE A 22 -5.344 -1.450 -0.162 1.00 0.00 N ATOM 277 CA PHE A 22 -6.417 -0.628 0.385 1.00 0.00 C ATOM 278 C PHE A 22 -7.768 -1.047 -0.186 1.00 0.00 C ATOM 279 O PHE A 22 -7.843 -1.903 -1.067 1.00 0.00 O ATOM 280 CB PHE A 22 -6.160 0.850 0.083 1.00 0.00 C ATOM 281 CG PHE A 22 -4.864 1.360 0.646 1.00 0.00 C ATOM 282 CD1 PHE A 22 -3.653 0.866 0.190 1.00 0.00 C ATOM 283 CD2 PHE A 22 -4.857 2.335 1.631 1.00 0.00 C ATOM 284 CE1 PHE A 22 -2.459 1.333 0.707 1.00 0.00 C ATOM 285 CE2 PHE A 22 -3.666 2.806 2.151 1.00 0.00 C ATOM 286 CZ PHE A 22 -2.466 2.305 1.688 1.00 0.00 C ATOM 0 H PHE A 22 -5.369 -1.556 -1.176 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.438 -0.773 1.465 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.161 0.997 -0.997 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -6.981 1.443 0.486 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.641 0.107 -0.578 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -5.793 2.731 1.996 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.522 0.938 0.344 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -3.674 3.565 2.919 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.534 2.672 2.092 1.00 0.00 H new ATOM 296 N ARG A 23 -8.834 -0.438 0.324 1.00 0.00 N ATOM 297 CA ARG A 23 -10.183 -0.749 -0.133 1.00 0.00 C ATOM 298 C ARG A 23 -10.727 0.367 -1.021 1.00 0.00 C ATOM 299 O ARG A 23 -11.445 0.109 -1.987 1.00 0.00 O ATOM 300 CB ARG A 23 -11.113 -0.962 1.063 1.00 0.00 C ATOM 301 CG ARG A 23 -10.667 -2.083 1.988 1.00 0.00 C ATOM 302 CD ARG A 23 -11.839 -2.666 2.762 1.00 0.00 C ATOM 303 NE ARG A 23 -11.528 -3.980 3.318 1.00 0.00 N ATOM 304 CZ ARG A 23 -10.876 -4.158 4.462 1.00 0.00 C ATOM 305 NH1 ARG A 23 -10.469 -3.111 5.167 1.00 0.00 N ATOM 306 NH2 ARG A 23 -10.631 -5.385 4.903 1.00 0.00 N ATOM 0 H ARG A 23 -8.789 0.273 1.054 1.00 0.00 H new ATOM 0 HA ARG A 23 -10.139 -1.667 -0.719 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -11.176 -0.035 1.633 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -12.116 -1.181 0.698 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -10.188 -2.869 1.404 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -9.920 -1.705 2.686 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -12.114 -1.987 3.569 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -12.704 -2.746 2.104 1.00 0.00 H new ATOM 0 HE ARG A 23 -11.828 -4.806 2.800 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -10.656 -2.166 4.831 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -9.969 -3.251 6.045 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -10.943 -6.193 4.364 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -10.130 -5.521 5.781 1.00 0.00 H new ATOM 320 N GLN A 24 -10.380 1.605 -0.686 1.00 0.00 N ATOM 321 CA GLN A 24 -10.834 2.759 -1.452 1.00 0.00 C ATOM 322 C GLN A 24 -9.740 3.254 -2.392 1.00 0.00 C ATOM 323 O GLN A 24 -8.605 3.482 -1.973 1.00 0.00 O ATOM 324 CB GLN A 24 -11.263 3.886 -0.511 1.00 0.00 C ATOM 325 CG GLN A 24 -12.090 3.410 0.672 1.00 0.00 C ATOM 326 CD GLN A 24 -13.529 3.115 0.298 1.00 0.00 C ATOM 327 OE1 GLN A 24 -14.011 3.549 -0.749 1.00 0.00 O ATOM 328 NE2 GLN A 24 -14.223 2.373 1.153 1.00 0.00 N ATOM 0 H GLN A 24 -9.786 1.835 0.111 1.00 0.00 H new ATOM 0 HA GLN A 24 -11.690 2.450 -2.052 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.374 4.396 -0.140 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -11.840 4.619 -1.075 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -11.636 2.511 1.090 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -12.070 4.170 1.453 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -13.783 2.035 2.009 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -15.196 2.141 0.954 1.00 0.00 H new ATOM 337 N ARG A 25 -10.089 3.419 -3.664 1.00 0.00 N ATOM 338 CA ARG A 25 -9.135 3.885 -4.663 1.00 0.00 C ATOM 339 C ARG A 25 -8.457 5.174 -4.208 1.00 0.00 C ATOM 340 O ARG A 25 -7.276 5.394 -4.476 1.00 0.00 O ATOM 341 CB ARG A 25 -9.838 4.112 -6.003 1.00 0.00 C ATOM 342 CG ARG A 25 -8.888 4.163 -7.188 1.00 0.00 C ATOM 343 CD ARG A 25 -9.644 4.262 -8.504 1.00 0.00 C ATOM 344 NE ARG A 25 -10.557 3.138 -8.697 1.00 0.00 N ATOM 345 CZ ARG A 25 -11.791 3.101 -8.208 1.00 0.00 C ATOM 346 NH1 ARG A 25 -12.258 4.121 -7.501 1.00 0.00 N ATOM 347 NH2 ARG A 25 -12.561 2.043 -8.426 1.00 0.00 N ATOM 0 H ARG A 25 -11.025 3.237 -4.027 1.00 0.00 H new ATOM 0 HA ARG A 25 -8.371 3.117 -4.786 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -10.563 3.314 -6.163 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -10.398 5.046 -5.956 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -8.221 5.019 -7.085 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -8.262 3.271 -7.193 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -10.207 5.195 -8.529 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -8.933 4.297 -9.329 1.00 0.00 H new ATOM 0 HE ARG A 25 -10.228 2.338 -9.237 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -11.669 4.936 -7.332 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -13.206 4.090 -7.126 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -12.205 1.257 -8.970 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -13.509 2.016 -8.050 1.00 0.00 H new ATOM 361 N SER A 26 -9.213 6.023 -3.519 1.00 0.00 N ATOM 362 CA SER A 26 -8.687 7.292 -3.030 1.00 0.00 C ATOM 363 C SER A 26 -7.721 7.069 -1.870 1.00 0.00 C ATOM 364 O SER A 26 -6.931 7.948 -1.528 1.00 0.00 O ATOM 365 CB SER A 26 -9.831 8.206 -2.588 1.00 0.00 C ATOM 366 OG SER A 26 -9.334 9.402 -2.013 1.00 0.00 O ATOM 0 H SER A 26 -10.192 5.855 -3.287 1.00 0.00 H new ATOM 0 HA SER A 26 -8.144 7.770 -3.845 1.00 0.00 H new ATOM 0 HB2 SER A 26 -10.462 8.445 -3.444 1.00 0.00 H new ATOM 0 HB3 SER A 26 -10.459 7.685 -1.865 1.00 0.00 H new ATOM 0 HG SER A 26 -10.084 9.970 -1.740 1.00 0.00 H new ATOM 372 N ALA A 27 -7.791 5.885 -1.270 1.00 0.00 N ATOM 373 CA ALA A 27 -6.923 5.545 -0.150 1.00 0.00 C ATOM 374 C ALA A 27 -5.554 5.083 -0.637 1.00 0.00 C ATOM 375 O ALA A 27 -4.533 5.353 -0.003 1.00 0.00 O ATOM 376 CB ALA A 27 -7.569 4.469 0.711 1.00 0.00 C ATOM 0 H ALA A 27 -8.440 5.146 -1.541 1.00 0.00 H new ATOM 0 HA ALA A 27 -6.782 6.442 0.453 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -6.910 4.225 1.544 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -8.521 4.834 1.097 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -7.740 3.576 0.110 1.00 0.00 H new ATOM 382 N LEU A 28 -5.538 4.383 -1.767 1.00 0.00 N ATOM 383 CA LEU A 28 -4.294 3.883 -2.340 1.00 0.00 C ATOM 384 C LEU A 28 -3.646 4.933 -3.237 1.00 0.00 C ATOM 385 O LEU A 28 -2.459 5.227 -3.107 1.00 0.00 O ATOM 386 CB LEU A 28 -4.555 2.604 -3.138 1.00 0.00 C ATOM 387 CG LEU A 28 -3.545 2.284 -4.241 1.00 0.00 C ATOM 388 CD1 LEU A 28 -2.420 1.416 -3.700 1.00 0.00 C ATOM 389 CD2 LEU A 28 -4.235 1.597 -5.412 1.00 0.00 C ATOM 0 H LEU A 28 -6.373 4.149 -2.304 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.610 3.660 -1.521 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.582 1.765 -2.443 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.545 2.676 -3.589 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.115 3.220 -4.596 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.711 1.199 -4.499 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.908 1.944 -2.895 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.833 0.482 -3.317 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.502 1.376 -6.188 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.693 0.668 -5.071 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.005 2.254 -5.817 1.00 0.00 H new ATOM 401 N ASN A 29 -4.436 5.495 -4.146 1.00 0.00 N ATOM 402 CA ASN A 29 -3.939 6.514 -5.064 1.00 0.00 C ATOM 403 C ASN A 29 -3.241 7.637 -4.303 1.00 0.00 C ATOM 404 O ASN A 29 -2.349 8.299 -4.835 1.00 0.00 O ATOM 405 CB ASN A 29 -5.090 7.085 -5.895 1.00 0.00 C ATOM 406 CG ASN A 29 -5.388 6.246 -7.123 1.00 0.00 C ATOM 407 OD1 ASN A 29 -4.627 5.343 -7.471 1.00 0.00 O ATOM 408 ND2 ASN A 29 -6.501 6.541 -7.785 1.00 0.00 N ATOM 0 H ASN A 29 -5.422 5.263 -4.267 1.00 0.00 H new ATOM 0 HA ASN A 29 -3.215 6.046 -5.731 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -5.985 7.149 -5.276 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -4.843 8.101 -6.203 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -6.755 6.010 -8.618 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -7.102 7.298 -7.460 1.00 0.00 H new ATOM 415 N SER A 30 -3.652 7.846 -3.057 1.00 0.00 N ATOM 416 CA SER A 30 -3.068 8.891 -2.224 1.00 0.00 C ATOM 417 C SER A 30 -1.892 8.349 -1.417 1.00 0.00 C ATOM 418 O SER A 30 -0.911 9.054 -1.176 1.00 0.00 O ATOM 419 CB SER A 30 -4.124 9.470 -1.281 1.00 0.00 C ATOM 420 OG SER A 30 -3.568 10.472 -0.447 1.00 0.00 O ATOM 0 H SER A 30 -4.387 7.306 -2.602 1.00 0.00 H new ATOM 0 HA SER A 30 -2.703 9.682 -2.879 1.00 0.00 H new ATOM 0 HB2 SER A 30 -4.944 9.890 -1.863 1.00 0.00 H new ATOM 0 HB3 SER A 30 -4.544 8.673 -0.667 1.00 0.00 H new ATOM 0 HG SER A 30 -4.263 10.827 0.145 1.00 0.00 H new ATOM 426 N HIS A 31 -1.997 7.090 -1.002 1.00 0.00 N ATOM 427 CA HIS A 31 -0.943 6.452 -0.222 1.00 0.00 C ATOM 428 C HIS A 31 0.335 6.317 -1.045 1.00 0.00 C ATOM 429 O HIS A 31 1.440 6.453 -0.520 1.00 0.00 O ATOM 430 CB HIS A 31 -1.399 5.075 0.261 1.00 0.00 C ATOM 431 CG HIS A 31 -0.275 4.197 0.717 1.00 0.00 C ATOM 432 ND1 HIS A 31 0.192 4.185 2.015 1.00 0.00 N ATOM 433 CD2 HIS A 31 0.475 3.296 0.041 1.00 0.00 C ATOM 434 CE1 HIS A 31 1.182 3.316 2.116 1.00 0.00 C ATOM 435 NE2 HIS A 31 1.373 2.763 0.932 1.00 0.00 N ATOM 0 H HIS A 31 -2.801 6.492 -1.193 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.734 7.081 0.643 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.105 5.203 1.081 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.935 4.575 -0.546 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -0.170 4.757 2.777 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.384 3.043 -1.005 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.740 3.095 3.014 1.00 0.00 H new ATOM 443 N ARG A 32 0.176 6.047 -2.337 1.00 0.00 N ATOM 444 CA ARG A 32 1.317 5.892 -3.231 1.00 0.00 C ATOM 445 C ARG A 32 2.145 7.173 -3.284 1.00 0.00 C ATOM 446 O ARG A 32 3.331 7.144 -3.608 1.00 0.00 O ATOM 447 CB ARG A 32 0.843 5.519 -4.637 1.00 0.00 C ATOM 448 CG ARG A 32 0.134 4.177 -4.705 1.00 0.00 C ATOM 449 CD ARG A 32 -0.112 3.749 -6.143 1.00 0.00 C ATOM 450 NE ARG A 32 -1.039 4.645 -6.830 1.00 0.00 N ATOM 451 CZ ARG A 32 -1.178 4.687 -8.150 1.00 0.00 C ATOM 452 NH1 ARG A 32 -0.455 3.887 -8.922 1.00 0.00 N ATOM 453 NH2 ARG A 32 -2.042 5.529 -8.701 1.00 0.00 N ATOM 0 H ARG A 32 -0.732 5.931 -2.788 1.00 0.00 H new ATOM 0 HA ARG A 32 1.945 5.090 -2.842 1.00 0.00 H new ATOM 0 HB2 ARG A 32 0.170 6.295 -5.002 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.702 5.501 -5.308 1.00 0.00 H new ATOM 0 HG2 ARG A 32 0.733 3.422 -4.197 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -0.817 4.239 -4.175 1.00 0.00 H new ATOM 0 HD2 ARG A 32 0.835 3.726 -6.681 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -0.511 2.735 -6.156 1.00 0.00 H new ATOM 0 HE ARG A 32 -1.611 5.273 -6.265 1.00 0.00 H new ATOM 0 HH11 ARG A 32 0.210 3.237 -8.502 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -0.564 3.921 -9.936 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -2.601 6.145 -8.111 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -2.148 5.560 -9.715 1.00 0.00 H new ATOM 467 N MET A 33 1.509 8.295 -2.964 1.00 0.00 N ATOM 468 CA MET A 33 2.187 9.586 -2.975 1.00 0.00 C ATOM 469 C MET A 33 3.251 9.651 -1.883 1.00 0.00 C ATOM 470 O MET A 33 4.391 10.041 -2.137 1.00 0.00 O ATOM 471 CB MET A 33 1.176 10.719 -2.786 1.00 0.00 C ATOM 472 CG MET A 33 0.096 10.754 -3.855 1.00 0.00 C ATOM 473 SD MET A 33 -0.643 12.388 -4.042 1.00 0.00 S ATOM 474 CE MET A 33 -2.332 11.951 -4.448 1.00 0.00 C ATOM 0 H MET A 33 0.526 8.336 -2.694 1.00 0.00 H new ATOM 0 HA MET A 33 2.676 9.703 -3.942 1.00 0.00 H new ATOM 0 HB2 MET A 33 0.705 10.615 -1.808 1.00 0.00 H new ATOM 0 HB3 MET A 33 1.706 11.671 -2.785 1.00 0.00 H new ATOM 0 HG2 MET A 33 0.523 10.441 -4.808 1.00 0.00 H new ATOM 0 HG3 MET A 33 -0.683 10.034 -3.603 1.00 0.00 H new ATOM 0 HE1 MET A 33 -2.753 12.704 -5.114 1.00 0.00 H new ATOM 0 HE2 MET A 33 -2.348 10.980 -4.943 1.00 0.00 H new ATOM 0 HE3 MET A 33 -2.925 11.902 -3.535 1.00 0.00 H new ATOM 484 N ILE A 34 2.870 9.268 -0.669 1.00 0.00 N ATOM 485 CA ILE A 34 3.792 9.282 0.460 1.00 0.00 C ATOM 486 C ILE A 34 5.156 8.728 0.063 1.00 0.00 C ATOM 487 O ILE A 34 6.187 9.152 0.585 1.00 0.00 O ATOM 488 CB ILE A 34 3.244 8.465 1.645 1.00 0.00 C ATOM 489 CG1 ILE A 34 3.608 6.987 1.486 1.00 0.00 C ATOM 490 CG2 ILE A 34 1.736 8.636 1.753 1.00 0.00 C ATOM 491 CD1 ILE A 34 2.762 6.062 2.332 1.00 0.00 C ATOM 0 H ILE A 34 1.930 8.944 -0.442 1.00 0.00 H new ATOM 0 HA ILE A 34 3.900 10.323 0.766 1.00 0.00 H new ATOM 0 HB ILE A 34 3.699 8.835 2.564 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.503 6.706 0.438 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.657 6.849 1.749 1.00 0.00 H new ATOM 0 HG21 ILE A 34 1.363 8.053 2.595 1.00 0.00 H new ATOM 0 HG22 ILE A 34 1.499 9.689 1.908 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.264 8.289 0.834 1.00 0.00 H new ATOM 0 HD11 ILE A 34 3.076 5.031 2.169 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.886 6.316 3.385 1.00 0.00 H new ATOM 0 HD13 ILE A 34 1.714 6.171 2.053 1.00 0.00 H new ATOM 503 N HIS A 35 5.155 7.777 -0.867 1.00 0.00 N ATOM 504 CA HIS A 35 6.393 7.166 -1.337 1.00 0.00 C ATOM 505 C HIS A 35 7.093 8.066 -2.349 1.00 0.00 C ATOM 506 O HIS A 35 8.166 8.608 -2.078 1.00 0.00 O ATOM 507 CB HIS A 35 6.107 5.800 -1.963 1.00 0.00 C ATOM 508 CG HIS A 35 5.444 4.839 -1.025 1.00 0.00 C ATOM 509 ND1 HIS A 35 5.940 4.547 0.228 1.00 0.00 N ATOM 510 CD2 HIS A 35 4.317 4.102 -1.163 1.00 0.00 C ATOM 511 CE1 HIS A 35 5.147 3.671 0.819 1.00 0.00 C ATOM 512 NE2 HIS A 35 4.154 3.385 -0.004 1.00 0.00 N ATOM 0 H HIS A 35 4.311 7.413 -1.309 1.00 0.00 H new ATOM 0 HA HIS A 35 7.052 7.033 -0.479 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.473 5.936 -2.839 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.044 5.366 -2.312 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.667 4.082 -2.025 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.287 3.259 1.807 1.00 0.00 H new ATOM 0 HE2 HIS A 35 3.391 2.737 0.190 1.00 0.00 H new