USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=7 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 MET CE :methyl 180:sc= -0.0695 (180deg=-0.0695) USER MOD Single : A 22 SER OG : rot 180:sc= 0 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 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= 0.0976 K(o=0.098,f=-6.1!) USER MOD Single : A 31 HIS : no HD1:sc= -0.612 K(o=-0.61,f=-1.6) USER MOD Single : A 33 THR OG1 : rot -38:sc= 0.156 USER MOD Single : A 34 ASN : amide:sc= -0.127 X(o=-0.13,f=-0.079) USER MOD Single : A 36 SER OG : rot 114:sc= 0.466 USER MOD Single : A 37 GLN : amide:sc= 0.431 K(o=0.43,f=-0.21) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 128 N LYS A 10 -7.532 -2.344 0.928 1.00 0.00 N ATOM 129 CA LYS A 10 -6.763 -3.175 1.840 1.00 0.00 C ATOM 130 C LYS A 10 -5.714 -3.957 1.076 1.00 0.00 C ATOM 131 O LYS A 10 -6.029 -4.813 0.247 1.00 0.00 O ATOM 132 CB LYS A 10 -7.689 -4.123 2.629 1.00 0.00 C ATOM 133 CG LYS A 10 -8.585 -3.381 3.635 1.00 0.00 C ATOM 134 CD LYS A 10 -9.856 -2.747 3.043 1.00 0.00 C ATOM 135 CE LYS A 10 -10.281 -1.509 3.835 1.00 0.00 C ATOM 136 NZ LYS A 10 -11.201 -1.856 4.937 1.00 0.00 N ATOM 0 HA LYS A 10 -6.258 -2.528 2.557 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -8.316 -4.676 1.930 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -7.083 -4.856 3.161 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -8.879 -4.080 4.418 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -7.996 -2.597 4.111 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -9.678 -2.473 2.003 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -10.665 -3.478 3.045 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -9.398 -1.015 4.240 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -10.766 -0.798 3.166 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -11.468 -0.992 5.452 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -12.055 -2.305 4.548 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -10.729 -2.515 5.588 1.00 0.00 H new ATOM 150 N LEU A 11 -4.452 -3.674 1.369 1.00 0.00 N ATOM 151 CA LEU A 11 -3.331 -4.346 0.721 1.00 0.00 C ATOM 152 C LEU A 11 -3.319 -5.863 1.003 1.00 0.00 C ATOM 153 O LEU A 11 -3.833 -6.301 2.036 1.00 0.00 O ATOM 154 CB LEU A 11 -2.023 -3.646 1.127 1.00 0.00 C ATOM 155 CG LEU A 11 -1.748 -2.366 0.312 1.00 0.00 C ATOM 156 CD1 LEU A 11 -1.344 -2.712 -1.131 1.00 0.00 C ATOM 157 CD2 LEU A 11 -2.934 -1.388 0.283 1.00 0.00 C ATOM 0 H LEU A 11 -4.176 -2.976 2.059 1.00 0.00 H new ATOM 0 HA LEU A 11 -3.440 -4.264 -0.360 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -2.066 -3.394 2.187 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -1.191 -4.338 0.998 1.00 0.00 H new ATOM 0 HG LEU A 11 -0.927 -1.865 0.824 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -1.155 -1.793 -1.686 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -0.440 -3.321 -1.120 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -2.150 -3.267 -1.611 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -2.668 -0.511 -0.308 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -3.799 -1.878 -0.164 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -3.177 -1.080 1.300 1.00 0.00 H new ATOM 169 N PRO A 12 -2.736 -6.675 0.097 1.00 0.00 N ATOM 170 CA PRO A 12 -2.667 -8.128 0.233 1.00 0.00 C ATOM 171 C PRO A 12 -1.778 -8.591 1.389 1.00 0.00 C ATOM 172 O PRO A 12 -0.984 -7.807 1.908 1.00 0.00 O ATOM 173 CB PRO A 12 -2.096 -8.658 -1.084 1.00 0.00 C ATOM 174 CG PRO A 12 -1.430 -7.463 -1.747 1.00 0.00 C ATOM 175 CD PRO A 12 -2.106 -6.244 -1.140 1.00 0.00 C ATOM 0 HA PRO A 12 -3.665 -8.508 0.451 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -1.378 -9.459 -0.907 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -2.883 -9.069 -1.716 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -0.357 -7.454 -1.556 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -1.561 -7.489 -2.829 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -1.378 -5.456 -0.947 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.846 -5.833 -1.826 1.00 0.00 H new ATOM 183 N PRO A 13 -1.859 -9.879 1.771 1.00 0.00 N ATOM 184 CA PRO A 13 -1.055 -10.434 2.844 1.00 0.00 C ATOM 185 C PRO A 13 0.421 -10.283 2.479 1.00 0.00 C ATOM 186 O PRO A 13 0.879 -10.741 1.425 1.00 0.00 O ATOM 187 CB PRO A 13 -1.501 -11.890 3.014 1.00 0.00 C ATOM 188 CG PRO A 13 -2.163 -12.233 1.685 1.00 0.00 C ATOM 189 CD PRO A 13 -2.743 -10.898 1.231 1.00 0.00 C ATOM 0 HA PRO A 13 -1.188 -9.919 3.796 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -0.654 -12.545 3.218 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -2.197 -11.999 3.846 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -1.444 -12.625 0.966 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -2.939 -12.989 1.805 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -2.788 -10.841 0.143 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -3.761 -10.768 1.599 1.00 0.00 H new ATOM 197 N GLY A 14 1.147 -9.609 3.360 1.00 0.00 N ATOM 198 CA GLY A 14 2.564 -9.309 3.273 1.00 0.00 C ATOM 199 C GLY A 14 2.795 -7.857 2.895 1.00 0.00 C ATOM 200 O GLY A 14 3.764 -7.259 3.354 1.00 0.00 O ATOM 0 H GLY A 14 0.730 -9.233 4.212 1.00 0.00 H new ATOM 0 HA2 GLY A 14 3.042 -9.519 4.230 1.00 0.00 H new ATOM 0 HA3 GLY A 14 3.031 -9.959 2.533 1.00 0.00 H new ATOM 204 N TRP A 15 1.884 -7.241 2.141 1.00 0.00 N ATOM 205 CA TRP A 15 2.024 -5.860 1.732 1.00 0.00 C ATOM 206 C TRP A 15 1.319 -4.947 2.722 1.00 0.00 C ATOM 207 O TRP A 15 0.239 -5.248 3.232 1.00 0.00 O ATOM 208 CB TRP A 15 1.481 -5.673 0.328 1.00 0.00 C ATOM 209 CG TRP A 15 2.320 -6.306 -0.731 1.00 0.00 C ATOM 210 CD1 TRP A 15 2.263 -7.581 -1.180 1.00 0.00 C ATOM 211 CD2 TRP A 15 3.389 -5.669 -1.475 1.00 0.00 C ATOM 212 NE1 TRP A 15 3.167 -7.743 -2.213 1.00 0.00 N ATOM 213 CE2 TRP A 15 3.872 -6.581 -2.454 1.00 0.00 C ATOM 214 CE3 TRP A 15 3.968 -4.388 -1.429 1.00 0.00 C ATOM 215 CZ2 TRP A 15 4.853 -6.205 -3.381 1.00 0.00 C ATOM 216 CZ3 TRP A 15 4.981 -4.021 -2.327 1.00 0.00 C ATOM 217 CH2 TRP A 15 5.425 -4.926 -3.304 1.00 0.00 C ATOM 0 H TRP A 15 1.034 -7.691 1.802 1.00 0.00 H new ATOM 0 HA TRP A 15 3.081 -5.595 1.722 1.00 0.00 H new ATOM 0 HB2 TRP A 15 0.475 -6.090 0.279 1.00 0.00 H new ATOM 0 HB3 TRP A 15 1.395 -4.606 0.121 1.00 0.00 H new ATOM 0 HD1 TRP A 15 1.613 -8.351 -0.792 1.00 0.00 H new ATOM 0 HE1 TRP A 15 3.297 -8.612 -2.732 1.00 0.00 H new ATOM 0 HE3 TRP A 15 3.628 -3.676 -0.691 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 5.167 -6.895 -4.150 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 5.422 -3.037 -2.267 1.00 0.00 H new ATOM 0 HH2 TRP A 15 6.204 -4.639 -3.994 1.00 0.00 H new ATOM 228 N GLU A 16 1.894 -3.767 2.909 1.00 0.00 N ATOM 229 CA GLU A 16 1.445 -2.745 3.822 1.00 0.00 C ATOM 230 C GLU A 16 1.598 -1.372 3.196 1.00 0.00 C ATOM 231 O GLU A 16 2.630 -1.047 2.617 1.00 0.00 O ATOM 232 CB GLU A 16 2.344 -2.803 5.063 1.00 0.00 C ATOM 233 CG GLU A 16 2.144 -4.068 5.902 1.00 0.00 C ATOM 234 CD GLU A 16 0.928 -3.999 6.826 1.00 0.00 C ATOM 235 OE1 GLU A 16 -0.173 -3.602 6.381 1.00 0.00 O ATOM 236 OE2 GLU A 16 1.098 -4.344 8.018 1.00 0.00 O ATOM 0 H GLU A 16 2.731 -3.490 2.396 1.00 0.00 H new ATOM 0 HA GLU A 16 0.397 -2.912 4.070 1.00 0.00 H new ATOM 0 HB2 GLU A 16 3.386 -2.745 4.750 1.00 0.00 H new ATOM 0 HB3 GLU A 16 2.149 -1.929 5.685 1.00 0.00 H new ATOM 0 HG2 GLU A 16 2.036 -4.924 5.235 1.00 0.00 H new ATOM 0 HG3 GLU A 16 3.037 -4.242 6.502 1.00 0.00 H new ATOM 243 N LYS A 17 0.569 -0.546 3.294 1.00 0.00 N ATOM 244 CA LYS A 17 0.602 0.813 2.757 1.00 0.00 C ATOM 245 C LYS A 17 1.396 1.721 3.691 1.00 0.00 C ATOM 246 O LYS A 17 1.033 1.904 4.859 1.00 0.00 O ATOM 247 CB LYS A 17 -0.827 1.295 2.544 1.00 0.00 C ATOM 248 CG LYS A 17 -0.898 2.781 2.159 1.00 0.00 C ATOM 249 CD LYS A 17 -2.365 3.166 1.962 1.00 0.00 C ATOM 250 CE LYS A 17 -2.579 4.675 2.122 1.00 0.00 C ATOM 251 NZ LYS A 17 -3.991 5.045 1.921 1.00 0.00 N ATOM 0 H LYS A 17 -0.312 -0.793 3.746 1.00 0.00 H new ATOM 0 HA LYS A 17 1.108 0.834 1.792 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -1.295 0.698 1.761 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -1.401 1.132 3.456 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -0.447 3.395 2.938 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -0.334 2.962 1.244 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -2.693 2.855 0.970 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -2.982 2.632 2.685 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -2.259 4.985 3.117 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -1.956 5.210 1.405 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -4.100 6.073 2.036 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -4.289 4.771 0.963 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -4.582 4.553 2.621 1.00 0.00 H new ATOM 265 N ARG A 18 2.456 2.336 3.176 1.00 0.00 N ATOM 266 CA ARG A 18 3.341 3.231 3.900 1.00 0.00 C ATOM 267 C ARG A 18 3.393 4.596 3.219 1.00 0.00 C ATOM 268 O ARG A 18 2.659 4.866 2.266 1.00 0.00 O ATOM 269 CB ARG A 18 4.706 2.535 3.949 1.00 0.00 C ATOM 270 CG ARG A 18 4.690 1.207 4.720 1.00 0.00 C ATOM 271 CD ARG A 18 4.432 1.387 6.225 1.00 0.00 C ATOM 272 NE ARG A 18 4.602 0.118 6.953 1.00 0.00 N ATOM 273 CZ ARG A 18 3.662 -0.608 7.572 1.00 0.00 C ATOM 274 NH1 ARG A 18 2.422 -0.168 7.742 1.00 0.00 N ATOM 275 NH2 ARG A 18 3.959 -1.809 8.044 1.00 0.00 N ATOM 0 H ARG A 18 2.730 2.217 2.201 1.00 0.00 H new ATOM 0 HA ARG A 18 2.991 3.427 4.914 1.00 0.00 H new ATOM 0 HB2 ARG A 18 5.047 2.350 2.930 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.430 3.206 4.411 1.00 0.00 H new ATOM 0 HG2 ARG A 18 3.920 0.559 4.300 1.00 0.00 H new ATOM 0 HG3 ARG A 18 5.645 0.700 4.579 1.00 0.00 H new ATOM 0 HD2 ARG A 18 5.117 2.134 6.627 1.00 0.00 H new ATOM 0 HD3 ARG A 18 3.422 1.765 6.380 1.00 0.00 H new ATOM 0 HE ARG A 18 5.551 -0.253 6.990 1.00 0.00 H new ATOM 0 HH11 ARG A 18 2.156 0.754 7.396 1.00 0.00 H new ATOM 0 HH12 ARG A 18 1.735 -0.752 8.219 1.00 0.00 H new ATOM 0 HH21 ARG A 18 4.903 -2.180 7.936 1.00 0.00 H new ATOM 0 HH22 ARG A 18 3.244 -2.363 8.516 1.00 0.00 H new ATOM 289 N MET A 19 4.200 5.502 3.757 1.00 0.00 N ATOM 290 CA MET A 19 4.428 6.846 3.263 1.00 0.00 C ATOM 291 C MET A 19 5.896 7.166 3.515 1.00 0.00 C ATOM 292 O MET A 19 6.423 6.857 4.584 1.00 0.00 O ATOM 293 CB MET A 19 3.526 7.881 3.949 1.00 0.00 C ATOM 294 CG MET A 19 3.802 9.279 3.371 1.00 0.00 C ATOM 295 SD MET A 19 2.874 10.657 4.085 1.00 0.00 S ATOM 296 CE MET A 19 1.226 10.250 3.467 1.00 0.00 C ATOM 0 H MET A 19 4.742 5.303 4.598 1.00 0.00 H new ATOM 0 HA MET A 19 4.185 6.893 2.202 1.00 0.00 H new ATOM 0 HB2 MET A 19 2.478 7.618 3.803 1.00 0.00 H new ATOM 0 HB3 MET A 19 3.708 7.880 5.024 1.00 0.00 H new ATOM 0 HG2 MET A 19 4.865 9.490 3.486 1.00 0.00 H new ATOM 0 HG3 MET A 19 3.597 9.250 2.301 1.00 0.00 H new ATOM 0 HE1 MET A 19 0.513 10.999 3.811 1.00 0.00 H new ATOM 0 HE2 MET A 19 1.239 10.235 2.377 1.00 0.00 H new ATOM 0 HE3 MET A 19 0.930 9.269 3.839 1.00 0.00 H new ATOM 306 N GLU A 20 6.564 7.759 2.531 1.00 0.00 N ATOM 307 CA GLU A 20 7.960 8.114 2.631 1.00 0.00 C ATOM 308 C GLU A 20 8.100 9.380 3.430 1.00 0.00 C ATOM 309 O GLU A 20 7.605 10.405 2.984 1.00 0.00 O ATOM 310 CB GLU A 20 8.591 8.318 1.245 1.00 0.00 C ATOM 311 CG GLU A 20 9.226 7.022 0.746 1.00 0.00 C ATOM 312 CD GLU A 20 10.548 6.713 1.441 1.00 0.00 C ATOM 313 OE1 GLU A 20 10.558 6.219 2.590 1.00 0.00 O ATOM 314 OE2 GLU A 20 11.610 6.945 0.826 1.00 0.00 O ATOM 0 H GLU A 20 6.140 8.006 1.637 1.00 0.00 H new ATOM 0 HA GLU A 20 8.481 7.294 3.126 1.00 0.00 H new ATOM 0 HB2 GLU A 20 7.830 8.652 0.539 1.00 0.00 H new ATOM 0 HB3 GLU A 20 9.346 9.103 1.295 1.00 0.00 H new ATOM 0 HG2 GLU A 20 8.533 6.196 0.907 1.00 0.00 H new ATOM 0 HG3 GLU A 20 9.392 7.093 -0.329 1.00 0.00 H new ATOM 321 N ARG A 21 8.733 9.342 4.599 1.00 0.00 N ATOM 322 CA ARG A 21 8.926 10.562 5.373 1.00 0.00 C ATOM 323 C ARG A 21 9.909 11.477 4.623 1.00 0.00 C ATOM 324 O ARG A 21 9.830 12.696 4.781 1.00 0.00 O ATOM 325 CB ARG A 21 9.414 10.196 6.784 1.00 0.00 C ATOM 326 CG ARG A 21 9.562 11.398 7.727 1.00 0.00 C ATOM 327 CD ARG A 21 8.219 12.093 7.985 1.00 0.00 C ATOM 328 NE ARG A 21 8.331 13.097 9.050 1.00 0.00 N ATOM 329 CZ ARG A 21 7.367 13.918 9.470 1.00 0.00 C ATOM 330 NH1 ARG A 21 6.165 13.854 8.914 1.00 0.00 N ATOM 331 NH2 ARG A 21 7.611 14.773 10.456 1.00 0.00 N ATOM 0 H ARG A 21 9.114 8.497 5.024 1.00 0.00 H new ATOM 0 HA ARG A 21 7.989 11.108 5.487 1.00 0.00 H new ATOM 0 HB2 ARG A 21 8.715 9.485 7.225 1.00 0.00 H new ATOM 0 HB3 ARG A 21 10.376 9.690 6.704 1.00 0.00 H new ATOM 0 HG2 ARG A 21 9.986 11.066 8.674 1.00 0.00 H new ATOM 0 HG3 ARG A 21 10.264 12.113 7.297 1.00 0.00 H new ATOM 0 HD2 ARG A 21 7.873 12.570 7.068 1.00 0.00 H new ATOM 0 HD3 ARG A 21 7.470 11.350 8.260 1.00 0.00 H new ATOM 0 HE ARG A 21 9.236 13.175 9.515 1.00 0.00 H new ATOM 0 HH11 ARG A 21 5.982 13.180 8.170 1.00 0.00 H new ATOM 0 HH12 ARG A 21 5.423 14.479 9.230 1.00 0.00 H new ATOM 0 HH21 ARG A 21 8.534 14.801 10.890 1.00 0.00 H new ATOM 0 HH22 ARG A 21 6.876 15.402 10.779 1.00 0.00 H new ATOM 345 N SER A 22 10.756 10.912 3.751 1.00 0.00 N ATOM 346 CA SER A 22 11.750 11.630 2.970 1.00 0.00 C ATOM 347 C SER A 22 11.122 12.744 2.129 1.00 0.00 C ATOM 348 O SER A 22 11.448 13.913 2.356 1.00 0.00 O ATOM 349 CB SER A 22 12.528 10.639 2.081 1.00 0.00 C ATOM 350 OG SER A 22 13.897 10.636 2.426 1.00 0.00 O ATOM 0 H SER A 22 10.761 9.908 3.570 1.00 0.00 H new ATOM 0 HA SER A 22 12.442 12.110 3.662 1.00 0.00 H new ATOM 0 HB2 SER A 22 12.116 9.637 2.196 1.00 0.00 H new ATOM 0 HB3 SER A 22 12.412 10.913 1.032 1.00 0.00 H new ATOM 0 HG SER A 22 14.377 10.001 1.854 1.00 0.00 H new ATOM 356 N SER A 23 10.156 12.407 1.272 1.00 0.00 N ATOM 357 CA SER A 23 9.485 13.357 0.384 1.00 0.00 C ATOM 358 C SER A 23 8.001 13.524 0.698 1.00 0.00 C ATOM 359 O SER A 23 7.427 14.566 0.403 1.00 0.00 O ATOM 360 CB SER A 23 9.657 12.861 -1.049 1.00 0.00 C ATOM 361 OG SER A 23 11.021 12.617 -1.326 1.00 0.00 O ATOM 0 H SER A 23 9.813 11.451 1.174 1.00 0.00 H new ATOM 0 HA SER A 23 9.940 14.337 0.527 1.00 0.00 H new ATOM 0 HB2 SER A 23 9.081 11.948 -1.196 1.00 0.00 H new ATOM 0 HB3 SER A 23 9.265 13.601 -1.746 1.00 0.00 H new ATOM 0 HG SER A 23 11.116 12.298 -2.248 1.00 0.00 H new ATOM 367 N GLY A 24 7.371 12.522 1.306 1.00 0.00 N ATOM 368 CA GLY A 24 5.974 12.531 1.682 1.00 0.00 C ATOM 369 C GLY A 24 5.161 11.961 0.552 1.00 0.00 C ATOM 370 O GLY A 24 4.336 12.678 -0.012 1.00 0.00 O ATOM 0 H GLY A 24 7.843 11.653 1.556 1.00 0.00 H new ATOM 0 HA2 GLY A 24 5.824 11.944 2.588 1.00 0.00 H new ATOM 0 HA3 GLY A 24 5.650 13.548 1.904 1.00 0.00 H new ATOM 374 N ARG A 25 5.388 10.697 0.178 1.00 0.00 N ATOM 375 CA ARG A 25 4.632 10.076 -0.899 1.00 0.00 C ATOM 376 C ARG A 25 4.202 8.705 -0.429 1.00 0.00 C ATOM 377 O ARG A 25 4.925 8.084 0.341 1.00 0.00 O ATOM 378 CB ARG A 25 5.505 10.052 -2.151 1.00 0.00 C ATOM 379 CG ARG A 25 4.735 9.701 -3.438 1.00 0.00 C ATOM 380 CD ARG A 25 3.837 10.803 -3.998 1.00 0.00 C ATOM 381 NE ARG A 25 2.557 10.939 -3.289 1.00 0.00 N ATOM 382 CZ ARG A 25 1.493 10.127 -3.303 1.00 0.00 C ATOM 383 NH1 ARG A 25 1.427 8.999 -4.008 1.00 0.00 N ATOM 384 NH2 ARG A 25 0.478 10.458 -2.523 1.00 0.00 N ATOM 0 H ARG A 25 6.088 10.092 0.607 1.00 0.00 H new ATOM 0 HA ARG A 25 3.730 10.630 -1.157 1.00 0.00 H new ATOM 0 HB2 ARG A 25 5.975 11.028 -2.274 1.00 0.00 H new ATOM 0 HB3 ARG A 25 6.307 9.328 -2.010 1.00 0.00 H new ATOM 0 HG2 ARG A 25 5.457 9.421 -4.206 1.00 0.00 H new ATOM 0 HG3 ARG A 25 4.121 8.822 -3.243 1.00 0.00 H new ATOM 0 HD2 ARG A 25 4.370 11.752 -3.952 1.00 0.00 H new ATOM 0 HD3 ARG A 25 3.639 10.599 -5.050 1.00 0.00 H new ATOM 0 HE ARG A 25 2.467 11.769 -2.704 1.00 0.00 H new ATOM 0 HH11 ARG A 25 2.219 8.709 -4.582 1.00 0.00 H new ATOM 0 HH12 ARG A 25 0.585 8.425 -3.974 1.00 0.00 H new ATOM 0 HH21 ARG A 25 0.530 11.299 -1.948 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -0.357 9.873 -2.497 1.00 0.00 H new ATOM 398 N VAL A 26 2.997 8.281 -0.776 1.00 0.00 N ATOM 399 CA VAL A 26 2.476 6.985 -0.370 1.00 0.00 C ATOM 400 C VAL A 26 2.993 5.931 -1.334 1.00 0.00 C ATOM 401 O VAL A 26 3.258 6.232 -2.497 1.00 0.00 O ATOM 402 CB VAL A 26 0.942 7.045 -0.340 1.00 0.00 C ATOM 403 CG1 VAL A 26 0.287 5.721 0.068 1.00 0.00 C ATOM 404 CG2 VAL A 26 0.506 8.114 0.671 1.00 0.00 C ATOM 0 H VAL A 26 2.352 8.826 -1.348 1.00 0.00 H new ATOM 0 HA VAL A 26 2.813 6.720 0.632 1.00 0.00 H new ATOM 0 HB VAL A 26 0.620 7.276 -1.355 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -0.797 5.836 0.068 1.00 0.00 H new ATOM 0 HG12 VAL A 26 0.569 4.942 -0.640 1.00 0.00 H new ATOM 0 HG13 VAL A 26 0.622 5.442 1.067 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -0.582 8.165 0.700 1.00 0.00 H new ATOM 0 HG22 VAL A 26 0.884 7.855 1.660 1.00 0.00 H new ATOM 0 HG23 VAL A 26 0.907 9.083 0.372 1.00 0.00 H new ATOM 414 N TYR A 27 3.150 4.712 -0.829 1.00 0.00 N ATOM 415 CA TYR A 27 3.615 3.549 -1.564 1.00 0.00 C ATOM 416 C TYR A 27 3.230 2.307 -0.745 1.00 0.00 C ATOM 417 O TYR A 27 2.691 2.423 0.361 1.00 0.00 O ATOM 418 CB TYR A 27 5.133 3.660 -1.801 1.00 0.00 C ATOM 419 CG TYR A 27 5.959 3.505 -0.542 1.00 0.00 C ATOM 420 CD1 TYR A 27 6.065 4.546 0.401 1.00 0.00 C ATOM 421 CD2 TYR A 27 6.586 2.277 -0.295 1.00 0.00 C ATOM 422 CE1 TYR A 27 6.770 4.336 1.599 1.00 0.00 C ATOM 423 CE2 TYR A 27 7.261 2.058 0.910 1.00 0.00 C ATOM 424 CZ TYR A 27 7.361 3.085 1.863 1.00 0.00 C ATOM 425 OH TYR A 27 7.994 2.852 3.038 1.00 0.00 O ATOM 0 H TYR A 27 2.946 4.502 0.148 1.00 0.00 H new ATOM 0 HA TYR A 27 3.154 3.477 -2.549 1.00 0.00 H new ATOM 0 HB2 TYR A 27 5.436 2.899 -2.520 1.00 0.00 H new ATOM 0 HB3 TYR A 27 5.352 4.628 -2.251 1.00 0.00 H new ATOM 0 HD1 TYR A 27 5.606 5.503 0.204 1.00 0.00 H new ATOM 0 HD2 TYR A 27 6.548 1.495 -1.039 1.00 0.00 H new ATOM 0 HE1 TYR A 27 6.859 5.136 2.319 1.00 0.00 H new ATOM 0 HE2 TYR A 27 7.707 1.095 1.109 1.00 0.00 H new ATOM 0 HH TYR A 27 8.340 1.935 3.047 1.00 0.00 H new ATOM 435 N TYR A 28 3.496 1.120 -1.274 1.00 0.00 N ATOM 436 CA TYR A 28 3.214 -0.168 -0.649 1.00 0.00 C ATOM 437 C TYR A 28 4.545 -0.812 -0.282 1.00 0.00 C ATOM 438 O TYR A 28 5.517 -0.641 -1.010 1.00 0.00 O ATOM 439 CB TYR A 28 2.370 -1.008 -1.611 1.00 0.00 C ATOM 440 CG TYR A 28 1.104 -0.282 -2.043 1.00 0.00 C ATOM 441 CD1 TYR A 28 0.214 0.202 -1.065 1.00 0.00 C ATOM 442 CD2 TYR A 28 0.849 -0.015 -3.402 1.00 0.00 C ATOM 443 CE1 TYR A 28 -0.920 0.949 -1.424 1.00 0.00 C ATOM 444 CE2 TYR A 28 -0.285 0.730 -3.773 1.00 0.00 C ATOM 445 CZ TYR A 28 -1.166 1.230 -2.787 1.00 0.00 C ATOM 446 OH TYR A 28 -2.241 1.985 -3.148 1.00 0.00 O ATOM 0 H TYR A 28 3.933 1.023 -2.190 1.00 0.00 H new ATOM 0 HA TYR A 28 2.634 -0.068 0.269 1.00 0.00 H new ATOM 0 HB2 TYR A 28 2.963 -1.257 -2.491 1.00 0.00 H new ATOM 0 HB3 TYR A 28 2.102 -1.949 -1.131 1.00 0.00 H new ATOM 0 HD1 TYR A 28 0.406 -0.004 -0.023 1.00 0.00 H new ATOM 0 HD2 TYR A 28 1.525 -0.383 -4.160 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -1.599 1.306 -0.664 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -0.484 0.921 -4.817 1.00 0.00 H new ATOM 0 HH TYR A 28 -2.260 2.082 -4.123 1.00 0.00 H new ATOM 456 N PHE A 29 4.602 -1.580 0.805 1.00 0.00 N ATOM 457 CA PHE A 29 5.811 -2.226 1.305 1.00 0.00 C ATOM 458 C PHE A 29 5.512 -3.667 1.678 1.00 0.00 C ATOM 459 O PHE A 29 4.557 -3.904 2.407 1.00 0.00 O ATOM 460 CB PHE A 29 6.322 -1.453 2.529 1.00 0.00 C ATOM 461 CG PHE A 29 7.679 -1.940 2.988 1.00 0.00 C ATOM 462 CD1 PHE A 29 7.786 -3.068 3.824 1.00 0.00 C ATOM 463 CD2 PHE A 29 8.845 -1.338 2.483 1.00 0.00 C ATOM 464 CE1 PHE A 29 9.050 -3.605 4.111 1.00 0.00 C ATOM 465 CE2 PHE A 29 10.105 -1.872 2.770 1.00 0.00 C ATOM 466 CZ PHE A 29 10.202 -3.009 3.575 1.00 0.00 C ATOM 0 H PHE A 29 3.781 -1.775 1.379 1.00 0.00 H new ATOM 0 HA PHE A 29 6.578 -2.223 0.530 1.00 0.00 H new ATOM 0 HB2 PHE A 29 6.382 -0.392 2.287 1.00 0.00 H new ATOM 0 HB3 PHE A 29 5.607 -1.554 3.345 1.00 0.00 H new ATOM 0 HD1 PHE A 29 6.898 -3.518 4.243 1.00 0.00 H new ATOM 0 HD2 PHE A 29 8.767 -0.454 1.867 1.00 0.00 H new ATOM 0 HE1 PHE A 29 9.136 -4.476 4.744 1.00 0.00 H new ATOM 0 HE2 PHE A 29 10.996 -1.409 2.372 1.00 0.00 H new ATOM 0 HZ PHE A 29 11.172 -3.433 3.787 1.00 0.00 H new ATOM 476 N ASN A 30 6.263 -4.624 1.150 1.00 0.00 N ATOM 477 CA ASN A 30 6.097 -6.047 1.417 1.00 0.00 C ATOM 478 C ASN A 30 7.011 -6.473 2.558 1.00 0.00 C ATOM 479 O ASN A 30 8.227 -6.491 2.366 1.00 0.00 O ATOM 480 CB ASN A 30 6.430 -6.856 0.168 1.00 0.00 C ATOM 481 CG ASN A 30 6.051 -8.321 0.308 1.00 0.00 C ATOM 482 OD1 ASN A 30 5.623 -8.760 1.369 1.00 0.00 O ATOM 483 ND2 ASN A 30 6.236 -9.101 -0.742 1.00 0.00 N ATOM 0 H ASN A 30 7.028 -4.426 0.505 1.00 0.00 H new ATOM 0 HA ASN A 30 5.060 -6.232 1.698 1.00 0.00 H new ATOM 0 HB2 ASN A 30 5.908 -6.429 -0.688 1.00 0.00 H new ATOM 0 HB3 ASN A 30 7.497 -6.778 -0.038 1.00 0.00 H new ATOM 0 HD21 ASN A 30 6.021 -10.096 -0.682 1.00 0.00 H new ATOM 0 HD22 ASN A 30 6.594 -8.708 -1.613 1.00 0.00 H new ATOM 490 N HIS A 31 6.477 -6.785 3.740 1.00 0.00 N ATOM 491 CA HIS A 31 7.304 -7.193 4.867 1.00 0.00 C ATOM 492 C HIS A 31 7.849 -8.613 4.715 1.00 0.00 C ATOM 493 O HIS A 31 8.736 -9.000 5.468 1.00 0.00 O ATOM 494 CB HIS A 31 6.532 -7.036 6.180 1.00 0.00 C ATOM 495 CG HIS A 31 5.475 -8.071 6.441 1.00 0.00 C ATOM 496 ND1 HIS A 31 5.704 -9.322 6.963 1.00 0.00 N ATOM 497 CD2 HIS A 31 4.126 -7.928 6.257 1.00 0.00 C ATOM 498 CE1 HIS A 31 4.513 -9.920 7.073 1.00 0.00 C ATOM 499 NE2 HIS A 31 3.516 -9.122 6.655 1.00 0.00 N ATOM 0 H HIS A 31 5.477 -6.762 3.937 1.00 0.00 H new ATOM 0 HA HIS A 31 8.170 -6.532 4.886 1.00 0.00 H new ATOM 0 HB2 HIS A 31 7.245 -7.055 7.004 1.00 0.00 H new ATOM 0 HB3 HIS A 31 6.062 -6.053 6.189 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.624 -7.052 5.874 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.370 -10.921 7.451 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.520 -9.342 6.633 1.00 0.00 H new ATOM 507 N ILE A 32 7.334 -9.390 3.759 1.00 0.00 N ATOM 508 CA ILE A 32 7.789 -10.763 3.548 1.00 0.00 C ATOM 509 C ILE A 32 9.191 -10.757 2.949 1.00 0.00 C ATOM 510 O ILE A 32 10.041 -11.539 3.373 1.00 0.00 O ATOM 511 CB ILE A 32 6.785 -11.545 2.669 1.00 0.00 C ATOM 512 CG1 ILE A 32 5.492 -11.772 3.483 1.00 0.00 C ATOM 513 CG2 ILE A 32 7.370 -12.874 2.156 1.00 0.00 C ATOM 514 CD1 ILE A 32 4.337 -12.366 2.673 1.00 0.00 C ATOM 0 H ILE A 32 6.600 -9.089 3.118 1.00 0.00 H new ATOM 0 HA ILE A 32 7.837 -11.277 4.508 1.00 0.00 H new ATOM 0 HB ILE A 32 6.561 -10.956 1.779 1.00 0.00 H new ATOM 0 HG12 ILE A 32 5.714 -12.436 4.319 1.00 0.00 H new ATOM 0 HG13 ILE A 32 5.172 -10.821 3.908 1.00 0.00 H new ATOM 0 HG21 ILE A 32 6.628 -13.386 1.544 1.00 0.00 H new ATOM 0 HG22 ILE A 32 8.258 -12.673 1.557 1.00 0.00 H new ATOM 0 HG23 ILE A 32 7.639 -13.504 3.004 1.00 0.00 H new ATOM 0 HD11 ILE A 32 3.468 -12.494 3.318 1.00 0.00 H new ATOM 0 HD12 ILE A 32 4.084 -11.694 1.853 1.00 0.00 H new ATOM 0 HD13 ILE A 32 4.635 -13.334 2.270 1.00 0.00 H new ATOM 526 N THR A 33 9.455 -9.886 1.971 1.00 0.00 N ATOM 527 CA THR A 33 10.762 -9.828 1.325 1.00 0.00 C ATOM 528 C THR A 33 11.400 -8.447 1.439 1.00 0.00 C ATOM 529 O THR A 33 12.430 -8.217 0.804 1.00 0.00 O ATOM 530 CB THR A 33 10.663 -10.430 -0.090 1.00 0.00 C ATOM 531 OG1 THR A 33 11.948 -10.772 -0.581 1.00 0.00 O ATOM 532 CG2 THR A 33 9.957 -9.526 -1.096 1.00 0.00 C ATOM 0 H THR A 33 8.778 -9.213 1.612 1.00 0.00 H new ATOM 0 HA THR A 33 11.478 -10.456 1.855 1.00 0.00 H new ATOM 0 HB THR A 33 10.050 -11.325 0.016 1.00 0.00 H new ATOM 0 HG1 THR A 33 12.598 -10.096 -0.296 1.00 0.00 H new ATOM 0 HG21 THR A 33 9.926 -10.018 -2.068 1.00 0.00 H new ATOM 0 HG22 THR A 33 8.940 -9.329 -0.757 1.00 0.00 H new ATOM 0 HG23 THR A 33 10.500 -8.585 -1.183 1.00 0.00 H new ATOM 540 N ASN A 34 10.847 -7.560 2.277 1.00 0.00 N ATOM 541 CA ASN A 34 11.356 -6.203 2.501 1.00 0.00 C ATOM 542 C ASN A 34 11.296 -5.359 1.213 1.00 0.00 C ATOM 543 O ASN A 34 12.141 -4.489 0.996 1.00 0.00 O ATOM 544 CB ASN A 34 12.770 -6.295 3.120 1.00 0.00 C ATOM 545 CG ASN A 34 13.200 -5.068 3.911 1.00 0.00 C ATOM 546 OD1 ASN A 34 14.044 -4.275 3.494 1.00 0.00 O ATOM 547 ND2 ASN A 34 12.655 -4.901 5.100 1.00 0.00 N ATOM 0 H ASN A 34 10.016 -7.772 2.829 1.00 0.00 H new ATOM 0 HA ASN A 34 10.718 -5.676 3.211 1.00 0.00 H new ATOM 0 HB2 ASN A 34 12.809 -7.165 3.776 1.00 0.00 H new ATOM 0 HB3 ASN A 34 13.491 -6.466 2.321 1.00 0.00 H new ATOM 0 HD21 ASN A 34 12.932 -4.110 5.682 1.00 0.00 H new ATOM 0 HD22 ASN A 34 11.956 -5.563 5.438 1.00 0.00 H new ATOM 554 N ALA A 35 10.376 -5.700 0.300 1.00 0.00 N ATOM 555 CA ALA A 35 10.166 -5.028 -0.977 1.00 0.00 C ATOM 556 C ALA A 35 9.214 -3.841 -0.793 1.00 0.00 C ATOM 557 O ALA A 35 8.680 -3.618 0.288 1.00 0.00 O ATOM 558 CB ALA A 35 9.653 -6.041 -2.019 1.00 0.00 C ATOM 0 H ALA A 35 9.737 -6.482 0.442 1.00 0.00 H new ATOM 0 HA ALA A 35 11.109 -4.628 -1.349 1.00 0.00 H new ATOM 0 HB1 ALA A 35 9.497 -5.535 -2.972 1.00 0.00 H new ATOM 0 HB2 ALA A 35 10.388 -6.836 -2.146 1.00 0.00 H new ATOM 0 HB3 ALA A 35 8.711 -6.469 -1.677 1.00 0.00 H new ATOM 564 N SER A 36 8.990 -3.067 -1.846 1.00 0.00 N ATOM 565 CA SER A 36 8.131 -1.904 -1.889 1.00 0.00 C ATOM 566 C SER A 36 7.813 -1.600 -3.348 1.00 0.00 C ATOM 567 O SER A 36 8.654 -1.824 -4.222 1.00 0.00 O ATOM 568 CB SER A 36 8.787 -0.727 -1.135 1.00 0.00 C ATOM 569 OG SER A 36 8.902 0.477 -1.879 1.00 0.00 O ATOM 0 H SER A 36 9.433 -3.251 -2.746 1.00 0.00 H new ATOM 0 HA SER A 36 7.187 -2.088 -1.377 1.00 0.00 H new ATOM 0 HB2 SER A 36 8.207 -0.525 -0.234 1.00 0.00 H new ATOM 0 HB3 SER A 36 9.782 -1.032 -0.812 1.00 0.00 H new ATOM 0 HG SER A 36 8.337 1.167 -1.473 1.00 0.00 H new ATOM 575 N GLN A 37 6.594 -1.130 -3.625 1.00 0.00 N ATOM 576 CA GLN A 37 6.131 -0.782 -4.954 1.00 0.00 C ATOM 577 C GLN A 37 5.027 0.263 -4.851 1.00 0.00 C ATOM 578 O GLN A 37 4.345 0.372 -3.836 1.00 0.00 O ATOM 579 CB GLN A 37 5.564 -2.031 -5.664 1.00 0.00 C ATOM 580 CG GLN A 37 6.614 -2.936 -6.319 1.00 0.00 C ATOM 581 CD GLN A 37 7.419 -2.175 -7.365 1.00 0.00 C ATOM 582 OE1 GLN A 37 6.933 -1.941 -8.470 1.00 0.00 O ATOM 583 NE2 GLN A 37 8.611 -1.715 -7.037 1.00 0.00 N ATOM 0 H GLN A 37 5.888 -0.980 -2.904 1.00 0.00 H new ATOM 0 HA GLN A 37 6.971 -0.387 -5.525 1.00 0.00 H new ATOM 0 HB2 GLN A 37 5.001 -2.619 -4.939 1.00 0.00 H new ATOM 0 HB3 GLN A 37 4.858 -1.707 -6.428 1.00 0.00 H new ATOM 0 HG2 GLN A 37 7.285 -3.331 -5.556 1.00 0.00 H new ATOM 0 HG3 GLN A 37 6.123 -3.790 -6.785 1.00 0.00 H new ATOM 0 HE21 GLN A 37 9.000 -1.918 -6.116 1.00 0.00 H new ATOM 0 HE22 GLN A 37 9.143 -1.156 -7.704 1.00 0.00 H new ATOM 592 N TRP A 38 4.822 1.008 -5.930 1.00 0.00 N ATOM 593 CA TRP A 38 3.793 2.039 -6.028 1.00 0.00 C ATOM 594 C TRP A 38 2.516 1.424 -6.596 1.00 0.00 C ATOM 595 O TRP A 38 1.407 1.776 -6.210 1.00 0.00 O ATOM 596 CB TRP A 38 4.285 3.127 -6.981 1.00 0.00 C ATOM 597 CG TRP A 38 5.669 3.616 -6.710 1.00 0.00 C ATOM 598 CD1 TRP A 38 6.816 3.106 -7.217 1.00 0.00 C ATOM 599 CD2 TRP A 38 6.064 4.709 -5.839 1.00 0.00 C ATOM 600 NE1 TRP A 38 7.884 3.807 -6.702 1.00 0.00 N ATOM 601 CE2 TRP A 38 7.478 4.855 -5.911 1.00 0.00 C ATOM 602 CE3 TRP A 38 5.367 5.594 -4.999 1.00 0.00 C ATOM 603 CZ2 TRP A 38 8.165 5.885 -5.254 1.00 0.00 C ATOM 604 CZ3 TRP A 38 6.049 6.608 -4.317 1.00 0.00 C ATOM 605 CH2 TRP A 38 7.432 6.789 -4.474 1.00 0.00 C ATOM 0 H TRP A 38 5.377 0.911 -6.780 1.00 0.00 H new ATOM 0 HA TRP A 38 3.591 2.460 -5.043 1.00 0.00 H new ATOM 0 HB2 TRP A 38 4.243 2.744 -8.001 1.00 0.00 H new ATOM 0 HB3 TRP A 38 3.599 3.973 -6.930 1.00 0.00 H new ATOM 0 HD1 TRP A 38 6.883 2.283 -7.913 1.00 0.00 H new ATOM 0 HE1 TRP A 38 8.860 3.576 -6.886 1.00 0.00 H new ATOM 0 HE3 TRP A 38 4.299 5.491 -4.879 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 9.237 5.980 -5.347 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 5.501 7.264 -3.657 1.00 0.00 H new ATOM 0 HH2 TRP A 38 7.928 7.621 -3.996 1.00 0.00 H new ATOM 616 N GLU A 39 2.704 0.503 -7.537 1.00 0.00 N ATOM 617 CA GLU A 39 1.665 -0.222 -8.234 1.00 0.00 C ATOM 618 C GLU A 39 1.032 -1.223 -7.276 1.00 0.00 C ATOM 619 O GLU A 39 1.757 -1.978 -6.620 1.00 0.00 O ATOM 620 CB GLU A 39 2.311 -0.959 -9.417 1.00 0.00 C ATOM 621 CG GLU A 39 2.850 -0.026 -10.511 1.00 0.00 C ATOM 622 CD GLU A 39 1.787 0.940 -11.038 1.00 0.00 C ATOM 623 OE1 GLU A 39 0.713 0.479 -11.478 1.00 0.00 O ATOM 624 OE2 GLU A 39 2.010 2.174 -11.010 1.00 0.00 O ATOM 0 H GLU A 39 3.638 0.234 -7.845 1.00 0.00 H new ATOM 0 HA GLU A 39 0.893 0.456 -8.598 1.00 0.00 H new ATOM 0 HB2 GLU A 39 3.128 -1.577 -9.045 1.00 0.00 H new ATOM 0 HB3 GLU A 39 1.576 -1.633 -9.857 1.00 0.00 H new ATOM 0 HG2 GLU A 39 3.690 0.545 -10.115 1.00 0.00 H new ATOM 0 HG3 GLU A 39 3.233 -0.625 -11.337 1.00 0.00 H new ATOM 631 N ARG A 40 -0.302 -1.235 -7.217 1.00 0.00 N ATOM 632 CA ARG A 40 -1.107 -2.113 -6.374 1.00 0.00 C ATOM 633 C ARG A 40 -0.654 -3.568 -6.553 1.00 0.00 C ATOM 634 O ARG A 40 -0.782 -4.095 -7.665 1.00 0.00 O ATOM 635 CB ARG A 40 -2.598 -1.960 -6.712 1.00 0.00 C ATOM 636 CG ARG A 40 -3.257 -0.792 -5.957 1.00 0.00 C ATOM 637 CD ARG A 40 -4.609 -0.385 -6.563 1.00 0.00 C ATOM 638 NE ARG A 40 -5.501 -1.541 -6.757 1.00 0.00 N ATOM 639 CZ ARG A 40 -6.268 -1.782 -7.824 1.00 0.00 C ATOM 640 NH1 ARG A 40 -6.486 -0.854 -8.747 1.00 0.00 N ATOM 641 NH2 ARG A 40 -6.808 -2.984 -7.957 1.00 0.00 N ATOM 0 H ARG A 40 -0.872 -0.605 -7.781 1.00 0.00 H new ATOM 0 HA ARG A 40 -0.966 -1.831 -5.331 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -2.710 -1.804 -7.785 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -3.119 -2.886 -6.469 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -3.401 -1.073 -4.914 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -2.586 0.067 -5.966 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -5.094 0.341 -5.911 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -4.443 0.108 -7.521 1.00 0.00 H new ATOM 0 HE ARG A 40 -5.537 -2.226 -6.002 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -6.064 0.070 -8.651 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -7.076 -1.064 -9.552 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -6.635 -3.702 -7.253 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -7.397 -3.192 -8.763 1.00 0.00 H new ATOM 655 N PRO A 41 -0.110 -4.201 -5.501 1.00 0.00 N ATOM 656 CA PRO A 41 0.351 -5.578 -5.530 1.00 0.00 C ATOM 657 C PRO A 41 -0.805 -6.569 -5.390 1.00 0.00 C ATOM 658 O PRO A 41 -1.962 -6.201 -5.168 1.00 0.00 O ATOM 659 CB PRO A 41 1.276 -5.705 -4.323 1.00 0.00 C ATOM 660 CG PRO A 41 0.656 -4.746 -3.312 1.00 0.00 C ATOM 661 CD PRO A 41 0.084 -3.634 -4.176 1.00 0.00 C ATOM 0 HA PRO A 41 0.841 -5.805 -6.477 1.00 0.00 H new ATOM 0 HB2 PRO A 41 1.307 -6.726 -3.944 1.00 0.00 H new ATOM 0 HB3 PRO A 41 2.300 -5.425 -4.569 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -0.119 -5.233 -2.721 1.00 0.00 H new ATOM 0 HG3 PRO A 41 1.400 -4.367 -2.611 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -0.859 -3.271 -3.767 1.00 0.00 H new ATOM 0 HD3 PRO A 41 0.764 -2.783 -4.214 1.00 0.00 H new ATOM 669 N SER A 42 -0.455 -7.848 -5.474 1.00 0.00 N ATOM 670 CA SER A 42 -1.309 -8.995 -5.366 1.00 0.00 C ATOM 671 C SER A 42 -0.482 -10.071 -4.674 1.00 0.00 C ATOM 672 O SER A 42 0.652 -10.352 -5.070 1.00 0.00 O ATOM 673 CB SER A 42 -1.765 -9.478 -6.749 1.00 0.00 C ATOM 674 OG SER A 42 -2.606 -8.525 -7.383 1.00 0.00 O ATOM 0 H SER A 42 0.516 -8.116 -5.633 1.00 0.00 H new ATOM 0 HA SER A 42 -2.213 -8.757 -4.805 1.00 0.00 H new ATOM 0 HB2 SER A 42 -0.893 -9.668 -7.375 1.00 0.00 H new ATOM 0 HB3 SER A 42 -2.297 -10.424 -6.648 1.00 0.00 H new ATOM 0 HG SER A 42 -2.878 -8.862 -8.262 1.00 0.00 H new