USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 269 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 Single : A 10 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0536) USER MOD Single : A 17 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0594) USER MOD Single : A 19 MET CE :methyl 168:sc= 0 (180deg=-0.17) USER MOD Single : A 22 SER OG : rot 91:sc= 1.3 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 TYR OH : rot 167:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -0.136 K(o=-0.14,f=-3.9) USER MOD Single : A 31 HIS : no HD1:sc= -1.55 K(o=-1.5,f=-2.4!) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= -0.144 X(o=-0.14,f=-0.058) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 128 N LYS A 10 -7.287 -2.557 0.260 1.00 0.00 N ATOM 129 CA LYS A 10 -6.723 -3.457 1.257 1.00 0.00 C ATOM 130 C LYS A 10 -5.589 -4.218 0.603 1.00 0.00 C ATOM 131 O LYS A 10 -5.823 -5.173 -0.143 1.00 0.00 O ATOM 132 CB LYS A 10 -7.786 -4.410 1.827 1.00 0.00 C ATOM 133 CG LYS A 10 -8.911 -3.671 2.559 1.00 0.00 C ATOM 134 CD LYS A 10 -8.416 -2.906 3.797 1.00 0.00 C ATOM 135 CE LYS A 10 -9.512 -2.017 4.375 1.00 0.00 C ATOM 136 NZ LYS A 10 -10.712 -2.777 4.773 1.00 0.00 N ATOM 0 HA LYS A 10 -6.348 -2.883 2.105 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -8.212 -5.000 1.015 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -7.310 -5.110 2.514 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -9.387 -2.971 1.872 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -9.673 -4.389 2.862 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -8.082 -3.614 4.555 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -7.554 -2.296 3.529 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -9.122 -1.483 5.241 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -9.791 -1.265 3.637 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -11.390 -2.138 5.236 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -11.152 -3.197 3.930 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -10.441 -3.532 5.435 1.00 0.00 H new ATOM 150 N LEU A 11 -4.361 -3.791 0.887 1.00 0.00 N ATOM 151 CA LEU A 11 -3.168 -4.416 0.344 1.00 0.00 C ATOM 152 C LEU A 11 -3.128 -5.897 0.722 1.00 0.00 C ATOM 153 O LEU A 11 -3.649 -6.269 1.781 1.00 0.00 O ATOM 154 CB LEU A 11 -1.910 -3.654 0.798 1.00 0.00 C ATOM 155 CG LEU A 11 -1.581 -2.447 -0.094 1.00 0.00 C ATOM 156 CD1 LEU A 11 -1.112 -2.882 -1.486 1.00 0.00 C ATOM 157 CD2 LEU A 11 -2.771 -1.491 -0.191 1.00 0.00 C ATOM 0 H LEU A 11 -4.170 -3.000 1.502 1.00 0.00 H new ATOM 0 HA LEU A 11 -3.194 -4.365 -0.744 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -2.050 -3.313 1.824 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -1.061 -4.337 0.802 1.00 0.00 H new ATOM 0 HG LEU A 11 -0.756 -1.912 0.377 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -0.889 -2.000 -2.087 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -0.215 -3.494 -1.393 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -1.898 -3.462 -1.970 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -2.508 -0.647 -0.829 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -3.626 -2.016 -0.618 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -3.028 -1.128 0.804 1.00 0.00 H new ATOM 169 N PRO A 12 -2.496 -6.739 -0.108 1.00 0.00 N ATOM 170 CA PRO A 12 -2.416 -8.167 0.130 1.00 0.00 C ATOM 171 C PRO A 12 -1.616 -8.515 1.383 1.00 0.00 C ATOM 172 O PRO A 12 -0.894 -7.667 1.912 1.00 0.00 O ATOM 173 CB PRO A 12 -1.776 -8.761 -1.121 1.00 0.00 C ATOM 174 CG PRO A 12 -1.084 -7.603 -1.817 1.00 0.00 C ATOM 175 CD PRO A 12 -1.840 -6.374 -1.350 1.00 0.00 C ATOM 0 HA PRO A 12 -3.409 -8.578 0.313 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -1.064 -9.544 -0.862 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -2.527 -9.214 -1.768 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -0.030 -7.548 -1.544 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -1.128 -7.708 -2.901 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -1.160 -5.536 -1.198 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.570 -6.061 -2.097 1.00 0.00 H new ATOM 183 N PRO A 13 -1.691 -9.776 1.837 1.00 0.00 N ATOM 184 CA PRO A 13 -0.981 -10.220 3.017 1.00 0.00 C ATOM 185 C PRO A 13 0.518 -10.085 2.796 1.00 0.00 C ATOM 186 O PRO A 13 1.098 -10.727 1.912 1.00 0.00 O ATOM 187 CB PRO A 13 -1.435 -11.653 3.277 1.00 0.00 C ATOM 188 CG PRO A 13 -1.956 -12.130 1.928 1.00 0.00 C ATOM 189 CD PRO A 13 -2.497 -10.857 1.291 1.00 0.00 C ATOM 0 HA PRO A 13 -1.200 -9.615 3.897 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -0.611 -12.274 3.628 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -2.212 -11.692 4.041 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -1.164 -12.576 1.326 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -2.734 -12.885 2.041 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -2.416 -10.897 0.205 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -3.552 -10.718 1.527 1.00 0.00 H new ATOM 197 N GLY A 14 1.149 -9.272 3.625 1.00 0.00 N ATOM 198 CA GLY A 14 2.567 -8.971 3.614 1.00 0.00 C ATOM 199 C GLY A 14 2.803 -7.535 3.189 1.00 0.00 C ATOM 200 O GLY A 14 3.740 -6.901 3.665 1.00 0.00 O ATOM 0 H GLY A 14 0.655 -8.776 4.367 1.00 0.00 H new ATOM 0 HA2 GLY A 14 2.987 -9.136 4.606 1.00 0.00 H new ATOM 0 HA3 GLY A 14 3.083 -9.647 2.932 1.00 0.00 H new ATOM 204 N TRP A 15 1.924 -6.968 2.372 1.00 0.00 N ATOM 205 CA TRP A 15 2.066 -5.611 1.894 1.00 0.00 C ATOM 206 C TRP A 15 1.308 -4.639 2.785 1.00 0.00 C ATOM 207 O TRP A 15 0.222 -4.942 3.290 1.00 0.00 O ATOM 208 CB TRP A 15 1.621 -5.563 0.443 1.00 0.00 C ATOM 209 CG TRP A 15 2.539 -6.313 -0.470 1.00 0.00 C ATOM 210 CD1 TRP A 15 2.504 -7.631 -0.778 1.00 0.00 C ATOM 211 CD2 TRP A 15 3.672 -5.772 -1.196 1.00 0.00 C ATOM 212 NE1 TRP A 15 3.491 -7.902 -1.704 1.00 0.00 N ATOM 213 CE2 TRP A 15 4.195 -6.780 -2.047 1.00 0.00 C ATOM 214 CE3 TRP A 15 4.272 -4.503 -1.253 1.00 0.00 C ATOM 215 CZ2 TRP A 15 5.209 -6.537 -2.974 1.00 0.00 C ATOM 216 CZ3 TRP A 15 5.322 -4.254 -2.150 1.00 0.00 C ATOM 217 CH2 TRP A 15 5.796 -5.263 -3.012 1.00 0.00 C ATOM 0 H TRP A 15 1.091 -7.444 2.025 1.00 0.00 H new ATOM 0 HA TRP A 15 3.109 -5.297 1.940 1.00 0.00 H new ATOM 0 HB2 TRP A 15 0.616 -5.978 0.362 1.00 0.00 H new ATOM 0 HB3 TRP A 15 1.564 -4.524 0.120 1.00 0.00 H new ATOM 0 HD1 TRP A 15 1.815 -8.353 -0.366 1.00 0.00 H new ATOM 0 HE1 TRP A 15 3.674 -8.829 -2.087 1.00 0.00 H new ATOM 0 HE3 TRP A 15 3.923 -3.714 -0.603 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 5.536 -7.314 -3.649 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 5.774 -3.274 -2.180 1.00 0.00 H new ATOM 0 HH2 TRP A 15 6.605 -5.057 -3.697 1.00 0.00 H new ATOM 228 N GLU A 16 1.844 -3.430 2.883 1.00 0.00 N ATOM 229 CA GLU A 16 1.356 -2.319 3.673 1.00 0.00 C ATOM 230 C GLU A 16 1.493 -1.013 2.909 1.00 0.00 C ATOM 231 O GLU A 16 2.561 -0.696 2.392 1.00 0.00 O ATOM 232 CB GLU A 16 2.219 -2.217 4.943 1.00 0.00 C ATOM 233 CG GLU A 16 1.592 -2.992 6.095 1.00 0.00 C ATOM 234 CD GLU A 16 0.342 -2.233 6.558 1.00 0.00 C ATOM 235 OE1 GLU A 16 0.504 -1.149 7.164 1.00 0.00 O ATOM 236 OE2 GLU A 16 -0.788 -2.600 6.161 1.00 0.00 O ATOM 0 H GLU A 16 2.693 -3.187 2.373 1.00 0.00 H new ATOM 0 HA GLU A 16 0.306 -2.488 3.910 1.00 0.00 H new ATOM 0 HB2 GLU A 16 3.217 -2.605 4.740 1.00 0.00 H new ATOM 0 HB3 GLU A 16 2.335 -1.170 5.225 1.00 0.00 H new ATOM 0 HG2 GLU A 16 1.328 -4.000 5.776 1.00 0.00 H new ATOM 0 HG3 GLU A 16 2.302 -3.093 6.916 1.00 0.00 H new ATOM 243 N LYS A 17 0.415 -0.243 2.816 1.00 0.00 N ATOM 244 CA LYS A 17 0.416 1.047 2.143 1.00 0.00 C ATOM 245 C LYS A 17 0.961 2.094 3.102 1.00 0.00 C ATOM 246 O LYS A 17 0.355 2.353 4.142 1.00 0.00 O ATOM 247 CB LYS A 17 -1.006 1.365 1.690 1.00 0.00 C ATOM 248 CG LYS A 17 -1.085 2.706 0.942 1.00 0.00 C ATOM 249 CD LYS A 17 -2.492 2.978 0.381 1.00 0.00 C ATOM 250 CE LYS A 17 -3.378 3.841 1.291 1.00 0.00 C ATOM 251 NZ LYS A 17 -3.846 3.169 2.518 1.00 0.00 N ATOM 0 H LYS A 17 -0.490 -0.500 3.209 1.00 0.00 H new ATOM 0 HA LYS A 17 1.054 1.036 1.259 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -1.367 0.566 1.042 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -1.665 1.394 2.558 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -0.803 3.514 1.617 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -0.364 2.707 0.125 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -2.396 3.471 -0.586 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -2.991 2.025 0.205 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -2.822 4.735 1.573 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -4.246 4.172 0.721 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -4.529 3.780 3.010 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -4.304 2.269 2.268 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -3.036 2.983 3.143 1.00 0.00 H new ATOM 265 N ARG A 18 2.093 2.705 2.779 1.00 0.00 N ATOM 266 CA ARG A 18 2.730 3.732 3.594 1.00 0.00 C ATOM 267 C ARG A 18 2.982 4.958 2.717 1.00 0.00 C ATOM 268 O ARG A 18 2.613 4.975 1.543 1.00 0.00 O ATOM 269 CB ARG A 18 4.013 3.139 4.194 1.00 0.00 C ATOM 270 CG ARG A 18 3.772 1.878 5.055 1.00 0.00 C ATOM 271 CD ARG A 18 3.313 2.247 6.474 1.00 0.00 C ATOM 272 NE ARG A 18 2.731 1.106 7.209 1.00 0.00 N ATOM 273 CZ ARG A 18 2.955 0.759 8.485 1.00 0.00 C ATOM 274 NH1 ARG A 18 3.844 1.389 9.246 1.00 0.00 N ATOM 275 NH2 ARG A 18 2.265 -0.236 9.017 1.00 0.00 N ATOM 0 H ARG A 18 2.606 2.496 1.923 1.00 0.00 H new ATOM 0 HA ARG A 18 2.100 4.054 4.423 1.00 0.00 H new ATOM 0 HB2 ARG A 18 4.700 2.890 3.385 1.00 0.00 H new ATOM 0 HB3 ARG A 18 4.502 3.898 4.805 1.00 0.00 H new ATOM 0 HG2 ARG A 18 3.019 1.249 4.579 1.00 0.00 H new ATOM 0 HG3 ARG A 18 4.689 1.292 5.109 1.00 0.00 H new ATOM 0 HD2 ARG A 18 4.163 2.637 7.034 1.00 0.00 H new ATOM 0 HD3 ARG A 18 2.576 3.047 6.414 1.00 0.00 H new ATOM 0 HE ARG A 18 2.085 0.514 6.687 1.00 0.00 H new ATOM 0 HH11 ARG A 18 4.384 2.165 8.863 1.00 0.00 H new ATOM 0 HH12 ARG A 18 3.987 1.096 10.213 1.00 0.00 H new ATOM 0 HH21 ARG A 18 1.570 -0.731 8.458 1.00 0.00 H new ATOM 0 HH22 ARG A 18 2.427 -0.508 9.987 1.00 0.00 H new ATOM 289 N MET A 19 3.572 6.010 3.276 1.00 0.00 N ATOM 290 CA MET A 19 3.870 7.242 2.567 1.00 0.00 C ATOM 291 C MET A 19 5.247 7.727 2.999 1.00 0.00 C ATOM 292 O MET A 19 5.578 7.687 4.182 1.00 0.00 O ATOM 293 CB MET A 19 2.789 8.290 2.858 1.00 0.00 C ATOM 294 CG MET A 19 3.016 9.546 2.010 1.00 0.00 C ATOM 295 SD MET A 19 2.066 11.017 2.456 1.00 0.00 S ATOM 296 CE MET A 19 2.842 11.422 4.039 1.00 0.00 C ATOM 0 H MET A 19 3.861 6.027 4.254 1.00 0.00 H new ATOM 0 HA MET A 19 3.876 7.070 1.491 1.00 0.00 H new ATOM 0 HB2 MET A 19 1.804 7.874 2.645 1.00 0.00 H new ATOM 0 HB3 MET A 19 2.803 8.551 3.916 1.00 0.00 H new ATOM 0 HG2 MET A 19 4.075 9.799 2.056 1.00 0.00 H new ATOM 0 HG3 MET A 19 2.792 9.299 0.972 1.00 0.00 H new ATOM 0 HE1 MET A 19 2.529 12.417 4.354 1.00 0.00 H new ATOM 0 HE2 MET A 19 2.540 10.692 4.790 1.00 0.00 H new ATOM 0 HE3 MET A 19 3.926 11.401 3.929 1.00 0.00 H new ATOM 306 N GLU A 20 6.044 8.178 2.033 1.00 0.00 N ATOM 307 CA GLU A 20 7.386 8.678 2.271 1.00 0.00 C ATOM 308 C GLU A 20 7.385 9.968 3.069 1.00 0.00 C ATOM 309 O GLU A 20 6.713 10.928 2.688 1.00 0.00 O ATOM 310 CB GLU A 20 8.107 8.951 0.944 1.00 0.00 C ATOM 311 CG GLU A 20 9.271 7.982 0.768 1.00 0.00 C ATOM 312 CD GLU A 20 10.410 8.123 1.788 1.00 0.00 C ATOM 313 OE1 GLU A 20 10.468 9.128 2.534 1.00 0.00 O ATOM 314 OE2 GLU A 20 11.263 7.203 1.856 1.00 0.00 O ATOM 0 H GLU A 20 5.767 8.205 1.052 1.00 0.00 H new ATOM 0 HA GLU A 20 7.901 7.904 2.840 1.00 0.00 H new ATOM 0 HB2 GLU A 20 7.408 8.846 0.114 1.00 0.00 H new ATOM 0 HB3 GLU A 20 8.473 9.978 0.925 1.00 0.00 H new ATOM 0 HG2 GLU A 20 8.884 6.964 0.820 1.00 0.00 H new ATOM 0 HG3 GLU A 20 9.684 8.116 -0.232 1.00 0.00 H new ATOM 321 N ARG A 21 8.104 10.010 4.183 1.00 0.00 N ATOM 322 CA ARG A 21 8.194 11.223 4.984 1.00 0.00 C ATOM 323 C ARG A 21 9.097 12.252 4.299 1.00 0.00 C ATOM 324 O ARG A 21 9.010 13.430 4.645 1.00 0.00 O ATOM 325 CB ARG A 21 8.677 10.895 6.394 1.00 0.00 C ATOM 326 CG ARG A 21 7.617 10.070 7.133 1.00 0.00 C ATOM 327 CD ARG A 21 8.021 9.819 8.585 1.00 0.00 C ATOM 328 NE ARG A 21 6.958 9.113 9.301 1.00 0.00 N ATOM 329 CZ ARG A 21 6.795 7.788 9.358 1.00 0.00 C ATOM 330 NH1 ARG A 21 7.608 6.958 8.715 1.00 0.00 N ATOM 331 NH2 ARG A 21 5.789 7.283 10.050 1.00 0.00 N ATOM 0 H ARG A 21 8.632 9.219 4.552 1.00 0.00 H new ATOM 0 HA ARG A 21 7.201 11.665 5.070 1.00 0.00 H new ATOM 0 HB2 ARG A 21 9.614 10.340 6.346 1.00 0.00 H new ATOM 0 HB3 ARG A 21 8.880 11.816 6.941 1.00 0.00 H new ATOM 0 HG2 ARG A 21 6.661 10.593 7.105 1.00 0.00 H new ATOM 0 HG3 ARG A 21 7.474 9.117 6.623 1.00 0.00 H new ATOM 0 HD2 ARG A 21 8.939 9.233 8.616 1.00 0.00 H new ATOM 0 HD3 ARG A 21 8.231 10.768 9.079 1.00 0.00 H new ATOM 0 HE ARG A 21 6.279 9.685 9.803 1.00 0.00 H new ATOM 0 HH11 ARG A 21 8.380 7.328 8.160 1.00 0.00 H new ATOM 0 HH12 ARG A 21 7.461 5.951 8.776 1.00 0.00 H new ATOM 0 HH21 ARG A 21 5.142 7.904 10.537 1.00 0.00 H new ATOM 0 HH22 ARG A 21 5.659 6.272 10.097 1.00 0.00 H new ATOM 345 N SER A 22 9.903 11.858 3.310 1.00 0.00 N ATOM 346 CA SER A 22 10.796 12.775 2.622 1.00 0.00 C ATOM 347 C SER A 22 10.002 13.755 1.745 1.00 0.00 C ATOM 348 O SER A 22 9.985 14.950 2.051 1.00 0.00 O ATOM 349 CB SER A 22 11.827 11.964 1.827 1.00 0.00 C ATOM 350 OG SER A 22 12.416 10.953 2.629 1.00 0.00 O ATOM 0 H SER A 22 9.950 10.898 2.970 1.00 0.00 H new ATOM 0 HA SER A 22 11.335 13.388 3.345 1.00 0.00 H new ATOM 0 HB2 SER A 22 11.346 11.510 0.961 1.00 0.00 H new ATOM 0 HB3 SER A 22 12.603 12.629 1.449 1.00 0.00 H new ATOM 0 HG SER A 22 11.901 10.124 2.541 1.00 0.00 H new ATOM 356 N SER A 23 9.193 13.268 0.792 1.00 0.00 N ATOM 357 CA SER A 23 8.404 14.135 -0.096 1.00 0.00 C ATOM 358 C SER A 23 6.892 13.942 0.035 1.00 0.00 C ATOM 359 O SER A 23 6.137 14.840 -0.341 1.00 0.00 O ATOM 360 CB SER A 23 8.901 13.990 -1.537 1.00 0.00 C ATOM 361 OG SER A 23 10.237 14.471 -1.576 1.00 0.00 O ATOM 0 H SER A 23 9.068 12.271 0.616 1.00 0.00 H new ATOM 0 HA SER A 23 8.566 15.164 0.224 1.00 0.00 H new ATOM 0 HB2 SER A 23 8.859 12.948 -1.855 1.00 0.00 H new ATOM 0 HB3 SER A 23 8.269 14.557 -2.220 1.00 0.00 H new ATOM 0 HG SER A 23 10.587 14.390 -2.488 1.00 0.00 H new ATOM 367 N GLY A 24 6.422 12.824 0.592 1.00 0.00 N ATOM 368 CA GLY A 24 4.999 12.577 0.785 1.00 0.00 C ATOM 369 C GLY A 24 4.414 11.797 -0.364 1.00 0.00 C ATOM 370 O GLY A 24 3.403 12.222 -0.922 1.00 0.00 O ATOM 0 H GLY A 24 7.021 12.066 0.921 1.00 0.00 H new ATOM 0 HA2 GLY A 24 4.847 12.028 1.714 1.00 0.00 H new ATOM 0 HA3 GLY A 24 4.474 13.527 0.886 1.00 0.00 H new ATOM 374 N ARG A 25 5.026 10.669 -0.744 1.00 0.00 N ATOM 375 CA ARG A 25 4.512 9.887 -1.857 1.00 0.00 C ATOM 376 C ARG A 25 4.099 8.537 -1.322 1.00 0.00 C ATOM 377 O ARG A 25 4.847 7.926 -0.558 1.00 0.00 O ATOM 378 CB ARG A 25 5.552 9.847 -2.975 1.00 0.00 C ATOM 379 CG ARG A 25 4.926 9.457 -4.329 1.00 0.00 C ATOM 380 CD ARG A 25 3.977 10.485 -4.970 1.00 0.00 C ATOM 381 NE ARG A 25 2.564 10.302 -4.578 1.00 0.00 N ATOM 382 CZ ARG A 25 1.754 9.310 -4.988 1.00 0.00 C ATOM 383 NH1 ARG A 25 2.168 8.371 -5.828 1.00 0.00 N ATOM 384 NH2 ARG A 25 0.516 9.258 -4.523 1.00 0.00 N ATOM 0 H ARG A 25 5.863 10.288 -0.302 1.00 0.00 H new ATOM 0 HA ARG A 25 3.626 10.333 -2.309 1.00 0.00 H new ATOM 0 HB2 ARG A 25 6.028 10.824 -3.063 1.00 0.00 H new ATOM 0 HB3 ARG A 25 6.334 9.133 -2.718 1.00 0.00 H new ATOM 0 HG2 ARG A 25 5.734 9.254 -5.032 1.00 0.00 H new ATOM 0 HG3 ARG A 25 4.378 8.524 -4.195 1.00 0.00 H new ATOM 0 HD2 ARG A 25 4.297 11.489 -4.690 1.00 0.00 H new ATOM 0 HD3 ARG A 25 4.057 10.416 -6.055 1.00 0.00 H new ATOM 0 HE ARG A 25 2.167 10.990 -3.939 1.00 0.00 H new ATOM 0 HH11 ARG A 25 3.125 8.389 -6.181 1.00 0.00 H new ATOM 0 HH12 ARG A 25 1.530 7.631 -6.121 1.00 0.00 H new ATOM 0 HH21 ARG A 25 0.189 9.964 -3.864 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -0.111 8.512 -4.824 1.00 0.00 H new ATOM 398 N VAL A 26 2.867 8.146 -1.614 1.00 0.00 N ATOM 399 CA VAL A 26 2.305 6.887 -1.161 1.00 0.00 C ATOM 400 C VAL A 26 2.973 5.776 -1.957 1.00 0.00 C ATOM 401 O VAL A 26 3.289 5.959 -3.133 1.00 0.00 O ATOM 402 CB VAL A 26 0.770 6.890 -1.305 1.00 0.00 C ATOM 403 CG1 VAL A 26 0.131 5.664 -0.636 1.00 0.00 C ATOM 404 CG2 VAL A 26 0.166 8.150 -0.665 1.00 0.00 C ATOM 0 H VAL A 26 2.224 8.702 -2.178 1.00 0.00 H new ATOM 0 HA VAL A 26 2.498 6.728 -0.100 1.00 0.00 H new ATOM 0 HB VAL A 26 0.559 6.868 -2.374 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -0.951 5.704 -0.760 1.00 0.00 H new ATOM 0 HG12 VAL A 26 0.516 4.755 -1.099 1.00 0.00 H new ATOM 0 HG13 VAL A 26 0.374 5.661 0.426 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -0.918 8.132 -0.778 1.00 0.00 H new ATOM 0 HG22 VAL A 26 0.420 8.177 0.395 1.00 0.00 H new ATOM 0 HG23 VAL A 26 0.567 9.036 -1.157 1.00 0.00 H new ATOM 414 N TYR A 27 3.217 4.650 -1.304 1.00 0.00 N ATOM 415 CA TYR A 27 3.849 3.476 -1.869 1.00 0.00 C ATOM 416 C TYR A 27 3.397 2.270 -1.045 1.00 0.00 C ATOM 417 O TYR A 27 2.683 2.409 -0.045 1.00 0.00 O ATOM 418 CB TYR A 27 5.379 3.651 -1.834 1.00 0.00 C ATOM 419 CG TYR A 27 5.990 3.596 -0.443 1.00 0.00 C ATOM 420 CD1 TYR A 27 5.882 4.684 0.444 1.00 0.00 C ATOM 421 CD2 TYR A 27 6.647 2.426 -0.024 1.00 0.00 C ATOM 422 CE1 TYR A 27 6.429 4.601 1.736 1.00 0.00 C ATOM 423 CE2 TYR A 27 7.174 2.325 1.274 1.00 0.00 C ATOM 424 CZ TYR A 27 7.075 3.421 2.159 1.00 0.00 C ATOM 425 OH TYR A 27 7.553 3.359 3.433 1.00 0.00 O ATOM 0 H TYR A 27 2.967 4.528 -0.323 1.00 0.00 H new ATOM 0 HA TYR A 27 3.563 3.328 -2.910 1.00 0.00 H new ATOM 0 HB2 TYR A 27 5.835 2.874 -2.448 1.00 0.00 H new ATOM 0 HB3 TYR A 27 5.633 4.608 -2.291 1.00 0.00 H new ATOM 0 HD1 TYR A 27 5.377 5.586 0.130 1.00 0.00 H new ATOM 0 HD2 TYR A 27 6.748 1.596 -0.707 1.00 0.00 H new ATOM 0 HE1 TYR A 27 6.354 5.444 2.407 1.00 0.00 H new ATOM 0 HE2 TYR A 27 7.654 1.412 1.594 1.00 0.00 H new ATOM 0 HH TYR A 27 7.972 2.486 3.583 1.00 0.00 H new ATOM 435 N TYR A 28 3.812 1.081 -1.455 1.00 0.00 N ATOM 436 CA TYR A 28 3.495 -0.171 -0.794 1.00 0.00 C ATOM 437 C TYR A 28 4.787 -0.766 -0.269 1.00 0.00 C ATOM 438 O TYR A 28 5.825 -0.635 -0.912 1.00 0.00 O ATOM 439 CB TYR A 28 2.783 -1.098 -1.774 1.00 0.00 C ATOM 440 CG TYR A 28 1.539 -0.479 -2.383 1.00 0.00 C ATOM 441 CD1 TYR A 28 0.536 0.038 -1.543 1.00 0.00 C ATOM 442 CD2 TYR A 28 1.388 -0.395 -3.778 1.00 0.00 C ATOM 443 CE1 TYR A 28 -0.639 0.579 -2.084 1.00 0.00 C ATOM 444 CE2 TYR A 28 0.200 0.116 -4.329 1.00 0.00 C ATOM 445 CZ TYR A 28 -0.835 0.561 -3.480 1.00 0.00 C ATOM 446 OH TYR A 28 -2.030 0.940 -4.003 1.00 0.00 O ATOM 0 H TYR A 28 4.396 0.960 -2.282 1.00 0.00 H new ATOM 0 HA TYR A 28 2.819 -0.017 0.047 1.00 0.00 H new ATOM 0 HB2 TYR A 28 3.473 -1.372 -2.572 1.00 0.00 H new ATOM 0 HB3 TYR A 28 2.509 -2.019 -1.260 1.00 0.00 H new ATOM 0 HD1 TYR A 28 0.672 0.018 -0.472 1.00 0.00 H new ATOM 0 HD2 TYR A 28 2.186 -0.724 -4.427 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -1.389 1.007 -1.435 1.00 0.00 H new ATOM 0 HE2 TYR A 28 0.080 0.168 -5.401 1.00 0.00 H new ATOM 0 HH TYR A 28 -1.936 1.076 -4.969 1.00 0.00 H new ATOM 456 N PHE A 29 4.733 -1.458 0.865 1.00 0.00 N ATOM 457 CA PHE A 29 5.890 -2.059 1.505 1.00 0.00 C ATOM 458 C PHE A 29 5.564 -3.477 1.923 1.00 0.00 C ATOM 459 O PHE A 29 4.578 -3.679 2.623 1.00 0.00 O ATOM 460 CB PHE A 29 6.288 -1.232 2.730 1.00 0.00 C ATOM 461 CG PHE A 29 7.625 -1.687 3.264 1.00 0.00 C ATOM 462 CD1 PHE A 29 8.799 -1.158 2.695 1.00 0.00 C ATOM 463 CD2 PHE A 29 7.701 -2.738 4.202 1.00 0.00 C ATOM 464 CE1 PHE A 29 10.051 -1.643 3.088 1.00 0.00 C ATOM 465 CE2 PHE A 29 8.960 -3.251 4.565 1.00 0.00 C ATOM 466 CZ PHE A 29 10.128 -2.689 4.016 1.00 0.00 C ATOM 0 H PHE A 29 3.863 -1.618 1.373 1.00 0.00 H new ATOM 0 HA PHE A 29 6.722 -2.078 0.801 1.00 0.00 H new ATOM 0 HB2 PHE A 29 6.337 -0.176 2.463 1.00 0.00 H new ATOM 0 HB3 PHE A 29 5.528 -1.330 3.505 1.00 0.00 H new ATOM 0 HD1 PHE A 29 8.733 -0.376 1.953 1.00 0.00 H new ATOM 0 HD2 PHE A 29 6.801 -3.145 4.638 1.00 0.00 H new ATOM 0 HE1 PHE A 29 10.953 -1.213 2.678 1.00 0.00 H new ATOM 0 HE2 PHE A 29 9.030 -4.073 5.262 1.00 0.00 H new ATOM 0 HZ PHE A 29 11.094 -3.069 4.314 1.00 0.00 H new ATOM 476 N ASN A 30 6.357 -4.444 1.482 1.00 0.00 N ATOM 477 CA ASN A 30 6.174 -5.856 1.805 1.00 0.00 C ATOM 478 C ASN A 30 6.996 -6.249 3.022 1.00 0.00 C ATOM 479 O ASN A 30 8.207 -6.421 2.898 1.00 0.00 O ATOM 480 CB ASN A 30 6.556 -6.761 0.637 1.00 0.00 C ATOM 481 CG ASN A 30 6.085 -8.198 0.841 1.00 0.00 C ATOM 482 OD1 ASN A 30 5.472 -8.532 1.849 1.00 0.00 O ATOM 483 ND2 ASN A 30 6.378 -9.077 -0.098 1.00 0.00 N ATOM 0 H ASN A 30 7.160 -4.268 0.879 1.00 0.00 H new ATOM 0 HA ASN A 30 5.114 -5.990 2.020 1.00 0.00 H new ATOM 0 HB2 ASN A 30 6.124 -6.366 -0.282 1.00 0.00 H new ATOM 0 HB3 ASN A 30 7.639 -6.750 0.511 1.00 0.00 H new ATOM 0 HD21 ASN A 30 6.094 -10.051 0.009 1.00 0.00 H new ATOM 0 HD22 ASN A 30 6.889 -8.783 -0.931 1.00 0.00 H new ATOM 490 N HIS A 31 6.395 -6.378 4.203 1.00 0.00 N ATOM 491 CA HIS A 31 7.122 -6.765 5.404 1.00 0.00 C ATOM 492 C HIS A 31 7.654 -8.203 5.359 1.00 0.00 C ATOM 493 O HIS A 31 8.533 -8.533 6.153 1.00 0.00 O ATOM 494 CB HIS A 31 6.231 -6.600 6.634 1.00 0.00 C ATOM 495 CG HIS A 31 5.075 -7.565 6.741 1.00 0.00 C ATOM 496 ND1 HIS A 31 5.114 -8.865 7.196 1.00 0.00 N ATOM 497 CD2 HIS A 31 3.765 -7.259 6.516 1.00 0.00 C ATOM 498 CE1 HIS A 31 3.852 -9.319 7.254 1.00 0.00 C ATOM 499 NE2 HIS A 31 2.987 -8.362 6.882 1.00 0.00 N ATOM 0 H HIS A 31 5.399 -6.218 4.351 1.00 0.00 H new ATOM 0 HA HIS A 31 7.986 -6.103 5.461 1.00 0.00 H new ATOM 0 HB2 HIS A 31 6.850 -6.704 7.525 1.00 0.00 H new ATOM 0 HB3 HIS A 31 5.834 -5.585 6.639 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.392 -6.325 6.123 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.571 -10.317 7.558 1.00 0.00 H new ATOM 0 HE2 HIS A 31 1.969 -8.426 6.869 1.00 0.00 H new ATOM 507 N ILE A 32 7.132 -9.053 4.469 1.00 0.00 N ATOM 508 CA ILE A 32 7.540 -10.454 4.340 1.00 0.00 C ATOM 509 C ILE A 32 8.978 -10.536 3.855 1.00 0.00 C ATOM 510 O ILE A 32 9.741 -11.362 4.355 1.00 0.00 O ATOM 511 CB ILE A 32 6.584 -11.237 3.398 1.00 0.00 C ATOM 512 CG1 ILE A 32 5.227 -11.427 4.108 1.00 0.00 C ATOM 513 CG2 ILE A 32 7.155 -12.589 2.924 1.00 0.00 C ATOM 514 CD1 ILE A 32 4.158 -12.122 3.255 1.00 0.00 C ATOM 0 H ILE A 32 6.403 -8.782 3.809 1.00 0.00 H new ATOM 0 HA ILE A 32 7.478 -10.922 5.323 1.00 0.00 H new ATOM 0 HB ILE A 32 6.457 -10.645 2.492 1.00 0.00 H new ATOM 0 HG12 ILE A 32 5.384 -12.008 5.016 1.00 0.00 H new ATOM 0 HG13 ILE A 32 4.851 -10.451 4.415 1.00 0.00 H new ATOM 0 HG21 ILE A 32 6.434 -13.080 2.270 1.00 0.00 H new ATOM 0 HG22 ILE A 32 8.083 -12.421 2.378 1.00 0.00 H new ATOM 0 HG23 ILE A 32 7.352 -13.224 3.788 1.00 0.00 H new ATOM 0 HD11 ILE A 32 3.237 -12.215 3.831 1.00 0.00 H new ATOM 0 HD12 ILE A 32 3.968 -11.532 2.358 1.00 0.00 H new ATOM 0 HD13 ILE A 32 4.509 -13.114 2.969 1.00 0.00 H new ATOM 526 N THR A 33 9.336 -9.719 2.864 1.00 0.00 N ATOM 527 CA THR A 33 10.687 -9.741 2.317 1.00 0.00 C ATOM 528 C THR A 33 11.360 -8.369 2.384 1.00 0.00 C ATOM 529 O THR A 33 12.438 -8.187 1.813 1.00 0.00 O ATOM 530 CB THR A 33 10.663 -10.480 0.967 1.00 0.00 C ATOM 531 OG1 THR A 33 11.912 -11.089 0.708 1.00 0.00 O ATOM 532 CG2 THR A 33 10.248 -9.604 -0.208 1.00 0.00 C ATOM 0 H THR A 33 8.712 -9.040 2.428 1.00 0.00 H new ATOM 0 HA THR A 33 11.367 -10.326 2.937 1.00 0.00 H new ATOM 0 HB THR A 33 9.894 -11.246 1.062 1.00 0.00 H new ATOM 0 HG1 THR A 33 11.876 -11.555 -0.153 1.00 0.00 H new ATOM 0 HG21 THR A 33 10.255 -10.196 -1.123 1.00 0.00 H new ATOM 0 HG22 THR A 33 9.245 -9.215 -0.035 1.00 0.00 H new ATOM 0 HG23 THR A 33 10.947 -8.773 -0.307 1.00 0.00 H new ATOM 540 N ASN A 34 10.770 -7.428 3.131 1.00 0.00 N ATOM 541 CA ASN A 34 11.274 -6.068 3.323 1.00 0.00 C ATOM 542 C ASN A 34 11.384 -5.327 1.981 1.00 0.00 C ATOM 543 O ASN A 34 12.346 -4.595 1.751 1.00 0.00 O ATOM 544 CB ASN A 34 12.593 -6.138 4.122 1.00 0.00 C ATOM 545 CG ASN A 34 13.022 -4.814 4.724 1.00 0.00 C ATOM 546 OD1 ASN A 34 13.920 -4.148 4.216 1.00 0.00 O ATOM 547 ND2 ASN A 34 12.441 -4.422 5.845 1.00 0.00 N ATOM 0 H ASN A 34 9.900 -7.601 3.634 1.00 0.00 H new ATOM 0 HA ASN A 34 10.573 -5.474 3.910 1.00 0.00 H new ATOM 0 HB2 ASN A 34 12.482 -6.870 4.922 1.00 0.00 H new ATOM 0 HB3 ASN A 34 13.384 -6.500 3.466 1.00 0.00 H new ATOM 0 HD21 ASN A 34 12.738 -3.557 6.298 1.00 0.00 H new ATOM 0 HD22 ASN A 34 11.696 -4.984 6.257 1.00 0.00 H new ATOM 554 N ALA A 35 10.489 -5.642 1.039 1.00 0.00 N ATOM 555 CA ALA A 35 10.429 -5.057 -0.299 1.00 0.00 C ATOM 556 C ALA A 35 9.443 -3.898 -0.319 1.00 0.00 C ATOM 557 O ALA A 35 8.830 -3.570 0.694 1.00 0.00 O ATOM 558 CB ALA A 35 10.002 -6.119 -1.331 1.00 0.00 C ATOM 0 H ALA A 35 9.760 -6.338 1.196 1.00 0.00 H new ATOM 0 HA ALA A 35 11.421 -4.689 -0.560 1.00 0.00 H new ATOM 0 HB1 ALA A 35 9.962 -5.668 -2.322 1.00 0.00 H new ATOM 0 HB2 ALA A 35 10.724 -6.936 -1.333 1.00 0.00 H new ATOM 0 HB3 ALA A 35 9.017 -6.506 -1.069 1.00 0.00 H new ATOM 564 N SER A 36 9.265 -3.282 -1.481 1.00 0.00 N ATOM 565 CA SER A 36 8.354 -2.188 -1.689 1.00 0.00 C ATOM 566 C SER A 36 7.998 -2.099 -3.162 1.00 0.00 C ATOM 567 O SER A 36 8.673 -2.715 -3.991 1.00 0.00 O ATOM 568 CB SER A 36 9.004 -0.901 -1.197 1.00 0.00 C ATOM 569 OG SER A 36 9.955 -0.362 -2.094 1.00 0.00 O ATOM 0 H SER A 36 9.772 -3.547 -2.325 1.00 0.00 H new ATOM 0 HA SER A 36 7.433 -2.348 -1.128 1.00 0.00 H new ATOM 0 HB2 SER A 36 8.227 -0.158 -1.017 1.00 0.00 H new ATOM 0 HB3 SER A 36 9.489 -1.093 -0.240 1.00 0.00 H new ATOM 0 HG SER A 36 10.330 0.461 -1.717 1.00 0.00 H new ATOM 575 N GLN A 37 6.924 -1.380 -3.484 1.00 0.00 N ATOM 576 CA GLN A 37 6.487 -1.167 -4.845 1.00 0.00 C ATOM 577 C GLN A 37 5.479 -0.027 -4.867 1.00 0.00 C ATOM 578 O GLN A 37 4.918 0.362 -3.847 1.00 0.00 O ATOM 579 CB GLN A 37 5.788 -2.414 -5.433 1.00 0.00 C ATOM 580 CG GLN A 37 6.678 -3.292 -6.322 1.00 0.00 C ATOM 581 CD GLN A 37 6.125 -3.376 -7.739 1.00 0.00 C ATOM 582 OE1 GLN A 37 6.128 -2.391 -8.479 1.00 0.00 O ATOM 583 NE2 GLN A 37 5.623 -4.535 -8.133 1.00 0.00 N ATOM 0 H GLN A 37 6.330 -0.926 -2.790 1.00 0.00 H new ATOM 0 HA GLN A 37 7.372 -0.944 -5.441 1.00 0.00 H new ATOM 0 HB2 GLN A 37 5.408 -3.021 -4.611 1.00 0.00 H new ATOM 0 HB3 GLN A 37 4.925 -2.089 -6.015 1.00 0.00 H new ATOM 0 HG2 GLN A 37 7.688 -2.884 -6.346 1.00 0.00 H new ATOM 0 HG3 GLN A 37 6.749 -4.293 -5.896 1.00 0.00 H new ATOM 0 HE21 GLN A 37 5.632 -5.336 -7.501 1.00 0.00 H new ATOM 0 HE22 GLN A 37 5.227 -4.628 -9.068 1.00 0.00 H new ATOM 592 N TRP A 38 5.227 0.503 -6.053 1.00 0.00 N ATOM 593 CA TRP A 38 4.257 1.564 -6.292 1.00 0.00 C ATOM 594 C TRP A 38 3.026 0.945 -6.950 1.00 0.00 C ATOM 595 O TRP A 38 1.909 1.431 -6.781 1.00 0.00 O ATOM 596 CB TRP A 38 4.849 2.620 -7.213 1.00 0.00 C ATOM 597 CG TRP A 38 6.182 3.140 -6.802 1.00 0.00 C ATOM 598 CD1 TRP A 38 7.365 2.576 -7.130 1.00 0.00 C ATOM 599 CD2 TRP A 38 6.492 4.308 -5.989 1.00 0.00 C ATOM 600 NE1 TRP A 38 8.382 3.348 -6.619 1.00 0.00 N ATOM 601 CE2 TRP A 38 7.908 4.456 -5.955 1.00 0.00 C ATOM 602 CE3 TRP A 38 5.728 5.255 -5.274 1.00 0.00 C ATOM 603 CZ2 TRP A 38 8.537 5.540 -5.330 1.00 0.00 C ATOM 604 CZ3 TRP A 38 6.359 6.304 -4.592 1.00 0.00 C ATOM 605 CH2 TRP A 38 7.745 6.485 -4.666 1.00 0.00 C ATOM 0 H TRP A 38 5.705 0.199 -6.902 1.00 0.00 H new ATOM 0 HA TRP A 38 3.988 2.039 -5.349 1.00 0.00 H new ATOM 0 HB2 TRP A 38 4.933 2.200 -8.215 1.00 0.00 H new ATOM 0 HB3 TRP A 38 4.153 3.457 -7.276 1.00 0.00 H new ATOM 0 HD1 TRP A 38 7.491 1.668 -7.700 1.00 0.00 H new ATOM 0 HE1 TRP A 38 9.372 3.125 -6.720 1.00 0.00 H new ATOM 0 HE3 TRP A 38 4.652 5.171 -5.252 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 9.611 5.645 -5.360 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 5.766 6.984 -3.999 1.00 0.00 H new ATOM 0 HH2 TRP A 38 8.203 7.352 -4.212 1.00 0.00 H new ATOM 616 N GLU A 39 3.248 -0.098 -7.756 1.00 0.00 N ATOM 617 CA GLU A 39 2.194 -0.813 -8.441 1.00 0.00 C ATOM 618 C GLU A 39 1.479 -1.660 -7.395 1.00 0.00 C ATOM 619 O GLU A 39 2.122 -2.162 -6.474 1.00 0.00 O ATOM 620 CB GLU A 39 2.771 -1.745 -9.511 1.00 0.00 C ATOM 621 CG GLU A 39 3.537 -1.021 -10.629 1.00 0.00 C ATOM 622 CD GLU A 39 4.011 -1.981 -11.725 1.00 0.00 C ATOM 623 OE1 GLU A 39 3.571 -3.149 -11.760 1.00 0.00 O ATOM 624 OE2 GLU A 39 4.785 -1.569 -12.623 1.00 0.00 O ATOM 0 H GLU A 39 4.180 -0.465 -7.946 1.00 0.00 H new ATOM 0 HA GLU A 39 1.522 -0.106 -8.928 1.00 0.00 H new ATOM 0 HB2 GLU A 39 3.440 -2.460 -9.032 1.00 0.00 H new ATOM 0 HB3 GLU A 39 1.957 -2.318 -9.955 1.00 0.00 H new ATOM 0 HG2 GLU A 39 2.896 -0.258 -11.070 1.00 0.00 H new ATOM 0 HG3 GLU A 39 4.398 -0.507 -10.202 1.00 0.00 H new ATOM 631 N ARG A 40 0.165 -1.842 -7.532 1.00 0.00 N ATOM 632 CA ARG A 40 -0.611 -2.640 -6.595 1.00 0.00 C ATOM 633 C ARG A 40 -0.104 -4.085 -6.614 1.00 0.00 C ATOM 634 O ARG A 40 -0.214 -4.710 -7.673 1.00 0.00 O ATOM 635 CB ARG A 40 -2.108 -2.594 -6.935 1.00 0.00 C ATOM 636 CG ARG A 40 -2.803 -1.432 -6.225 1.00 0.00 C ATOM 637 CD ARG A 40 -4.294 -1.383 -6.577 1.00 0.00 C ATOM 638 NE ARG A 40 -5.034 -0.540 -5.624 1.00 0.00 N ATOM 639 CZ ARG A 40 -6.114 0.213 -5.859 1.00 0.00 C ATOM 640 NH1 ARG A 40 -6.599 0.352 -7.086 1.00 0.00 N ATOM 641 NH2 ARG A 40 -6.711 0.846 -4.853 1.00 0.00 N ATOM 0 H ARG A 40 -0.384 -1.441 -8.292 1.00 0.00 H new ATOM 0 HA ARG A 40 -0.485 -2.224 -5.595 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -2.235 -2.493 -8.013 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -2.578 -3.534 -6.645 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -2.684 -1.537 -5.147 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -2.328 -0.493 -6.508 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -4.420 -0.993 -7.587 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -4.706 -2.392 -6.571 1.00 0.00 H new ATOM 0 HE ARG A 40 -4.680 -0.529 -4.668 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -6.147 -0.120 -7.869 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -7.424 0.930 -7.246 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -6.345 0.756 -3.905 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -7.535 1.421 -5.029 1.00 0.00 H new ATOM 655 N PRO A 41 0.471 -4.602 -5.519 1.00 0.00 N ATOM 656 CA PRO A 41 0.955 -5.971 -5.432 1.00 0.00 C ATOM 657 C PRO A 41 -0.235 -6.926 -5.370 1.00 0.00 C ATOM 658 O PRO A 41 -1.378 -6.479 -5.197 1.00 0.00 O ATOM 659 CB PRO A 41 1.761 -6.029 -4.140 1.00 0.00 C ATOM 660 CG PRO A 41 1.118 -4.958 -3.267 1.00 0.00 C ATOM 661 CD PRO A 41 0.639 -3.916 -4.256 1.00 0.00 C ATOM 0 HA PRO A 41 1.560 -6.259 -6.292 1.00 0.00 H new ATOM 0 HB2 PRO A 41 1.703 -7.013 -3.675 1.00 0.00 H new ATOM 0 HB3 PRO A 41 2.816 -5.822 -4.316 1.00 0.00 H new ATOM 0 HG2 PRO A 41 0.292 -5.363 -2.683 1.00 0.00 H new ATOM 0 HG3 PRO A 41 1.833 -4.538 -2.560 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -0.300 -3.471 -3.927 1.00 0.00 H new ATOM 0 HD3 PRO A 41 1.362 -3.105 -4.347 1.00 0.00 H new ATOM 669 N SER A 42 0.038 -8.233 -5.454 1.00 0.00 N ATOM 670 CA SER A 42 -1.006 -9.252 -5.423 1.00 0.00 C ATOM 671 C SER A 42 -0.581 -10.554 -4.731 1.00 0.00 C ATOM 672 O SER A 42 -0.375 -11.574 -5.390 1.00 0.00 O ATOM 673 CB SER A 42 -1.501 -9.542 -6.852 1.00 0.00 C ATOM 674 OG SER A 42 -1.858 -8.378 -7.574 1.00 0.00 O ATOM 0 H SER A 42 0.982 -8.607 -5.545 1.00 0.00 H new ATOM 0 HA SER A 42 -1.817 -8.843 -4.821 1.00 0.00 H new ATOM 0 HB2 SER A 42 -0.721 -10.073 -7.397 1.00 0.00 H new ATOM 0 HB3 SER A 42 -2.363 -10.207 -6.801 1.00 0.00 H new ATOM 0 HG SER A 42 -2.161 -8.630 -8.471 1.00 0.00 H new