USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=8 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+ -168:sc= -0.0189 (180deg=-0.143) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) 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 -31:sc= 1.24 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -0.3 K(o=-0.3,f=-9.2!) USER MOD Single : A 31 HIS : no HD1:sc= -0.513 K(o=-0.51,f=-1.5) USER MOD Single : A 33 THR OG1 : rot -38:sc= 0.019 USER MOD Single : A 34 ASN : amide:sc= 0.95 K(o=0.95,f=-0.005) 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 -6.975 -2.692 2.028 1.00 0.00 N ATOM 129 CA LYS A 10 -6.139 -3.505 2.916 1.00 0.00 C ATOM 130 C LYS A 10 -5.261 -4.391 2.035 1.00 0.00 C ATOM 131 O LYS A 10 -5.759 -5.370 1.477 1.00 0.00 O ATOM 132 CB LYS A 10 -6.984 -4.330 3.896 1.00 0.00 C ATOM 133 CG LYS A 10 -7.540 -3.521 5.079 1.00 0.00 C ATOM 134 CD LYS A 10 -9.014 -3.096 4.990 1.00 0.00 C ATOM 135 CE LYS A 10 -9.298 -1.822 4.187 1.00 0.00 C ATOM 136 NZ LYS A 10 -8.637 -0.615 4.730 1.00 0.00 N ATOM 0 HA LYS A 10 -5.516 -2.862 3.537 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -7.816 -4.779 3.353 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -6.377 -5.149 4.283 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -7.410 -4.111 5.986 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -6.933 -2.623 5.193 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -9.582 -3.915 4.548 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -9.393 -2.956 6.002 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -8.972 -1.972 3.158 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -10.375 -1.654 4.159 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -9.028 0.232 4.270 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -8.803 -0.560 5.755 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -7.615 -0.667 4.547 1.00 0.00 H new ATOM 150 N LEU A 11 -3.975 -4.049 1.941 1.00 0.00 N ATOM 151 CA LEU A 11 -2.939 -4.706 1.143 1.00 0.00 C ATOM 152 C LEU A 11 -2.881 -6.230 1.344 1.00 0.00 C ATOM 153 O LEU A 11 -3.250 -6.706 2.425 1.00 0.00 O ATOM 154 CB LEU A 11 -1.569 -4.054 1.448 1.00 0.00 C ATOM 155 CG LEU A 11 -1.287 -2.724 0.721 1.00 0.00 C ATOM 156 CD1 LEU A 11 -1.027 -2.923 -0.774 1.00 0.00 C ATOM 157 CD2 LEU A 11 -2.404 -1.699 0.920 1.00 0.00 C ATOM 0 H LEU A 11 -3.605 -3.250 2.456 1.00 0.00 H new ATOM 0 HA LEU A 11 -3.197 -4.561 0.094 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -1.500 -3.882 2.522 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -0.783 -4.763 1.188 1.00 0.00 H new ATOM 0 HG LEU A 11 -0.379 -2.331 1.179 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -0.834 -1.957 -1.241 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -0.162 -3.572 -0.910 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -1.900 -3.382 -1.237 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -2.155 -0.781 0.387 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -3.340 -2.101 0.532 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -2.515 -1.483 1.983 1.00 0.00 H new ATOM 169 N PRO A 12 -2.402 -6.986 0.332 1.00 0.00 N ATOM 170 CA PRO A 12 -2.293 -8.440 0.375 1.00 0.00 C ATOM 171 C PRO A 12 -1.310 -8.898 1.457 1.00 0.00 C ATOM 172 O PRO A 12 -0.492 -8.102 1.924 1.00 0.00 O ATOM 173 CB PRO A 12 -1.840 -8.897 -1.011 1.00 0.00 C ATOM 174 CG PRO A 12 -1.320 -7.648 -1.705 1.00 0.00 C ATOM 175 CD PRO A 12 -1.941 -6.477 -0.949 1.00 0.00 C ATOM 0 HA PRO A 12 -3.255 -8.884 0.631 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -1.062 -9.657 -0.938 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -2.667 -9.339 -1.567 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -0.231 -7.604 -1.672 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -1.608 -7.634 -2.756 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -1.210 -5.681 -0.806 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.770 -6.051 -1.514 1.00 0.00 H new ATOM 183 N PRO A 13 -1.333 -10.186 1.833 1.00 0.00 N ATOM 184 CA PRO A 13 -0.449 -10.703 2.861 1.00 0.00 C ATOM 185 C PRO A 13 1.008 -10.629 2.414 1.00 0.00 C ATOM 186 O PRO A 13 1.413 -11.226 1.409 1.00 0.00 O ATOM 187 CB PRO A 13 -0.935 -12.116 3.179 1.00 0.00 C ATOM 188 CG PRO A 13 -1.604 -12.537 1.876 1.00 0.00 C ATOM 189 CD PRO A 13 -2.222 -11.236 1.361 1.00 0.00 C ATOM 0 HA PRO A 13 -0.481 -10.106 3.772 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -0.111 -12.778 3.444 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -1.634 -12.126 4.015 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -0.884 -12.948 1.169 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -2.361 -13.304 2.042 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -2.291 -11.235 0.273 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -3.233 -11.100 1.745 1.00 0.00 H new ATOM 197 N GLY A 14 1.792 -9.904 3.197 1.00 0.00 N ATOM 198 CA GLY A 14 3.206 -9.642 3.035 1.00 0.00 C ATOM 199 C GLY A 14 3.448 -8.176 2.746 1.00 0.00 C ATOM 200 O GLY A 14 4.490 -7.637 3.111 1.00 0.00 O ATOM 0 H GLY A 14 1.420 -9.448 4.030 1.00 0.00 H new ATOM 0 HA2 GLY A 14 3.741 -9.933 3.939 1.00 0.00 H new ATOM 0 HA3 GLY A 14 3.603 -10.249 2.221 1.00 0.00 H new ATOM 204 N TRP A 15 2.488 -7.498 2.123 1.00 0.00 N ATOM 205 CA TRP A 15 2.609 -6.094 1.799 1.00 0.00 C ATOM 206 C TRP A 15 1.988 -5.259 2.907 1.00 0.00 C ATOM 207 O TRP A 15 1.019 -5.656 3.558 1.00 0.00 O ATOM 208 CB TRP A 15 1.936 -5.817 0.465 1.00 0.00 C ATOM 209 CG TRP A 15 2.625 -6.472 -0.682 1.00 0.00 C ATOM 210 CD1 TRP A 15 2.465 -7.733 -1.147 1.00 0.00 C ATOM 211 CD2 TRP A 15 3.635 -5.863 -1.518 1.00 0.00 C ATOM 212 NE1 TRP A 15 3.278 -7.914 -2.250 1.00 0.00 N ATOM 213 CE2 TRP A 15 4.026 -6.790 -2.523 1.00 0.00 C ATOM 214 CE3 TRP A 15 4.226 -4.588 -1.527 1.00 0.00 C ATOM 215 CZ2 TRP A 15 4.958 -6.455 -3.515 1.00 0.00 C ATOM 216 CZ3 TRP A 15 5.147 -4.239 -2.525 1.00 0.00 C ATOM 217 CH2 TRP A 15 5.523 -5.167 -3.515 1.00 0.00 C ATOM 0 H TRP A 15 1.604 -7.915 1.831 1.00 0.00 H new ATOM 0 HA TRP A 15 3.662 -5.825 1.714 1.00 0.00 H new ATOM 0 HB2 TRP A 15 0.903 -6.163 0.507 1.00 0.00 H new ATOM 0 HB3 TRP A 15 1.905 -4.741 0.296 1.00 0.00 H new ATOM 0 HD1 TRP A 15 1.808 -8.478 -0.724 1.00 0.00 H new ATOM 0 HE1 TRP A 15 3.319 -8.775 -2.795 1.00 0.00 H new ATOM 0 HE3 TRP A 15 3.969 -3.872 -0.760 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 5.238 -7.176 -4.269 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 5.573 -3.247 -2.534 1.00 0.00 H new ATOM 0 HH2 TRP A 15 6.243 -4.891 -4.272 1.00 0.00 H new ATOM 228 N GLU A 16 2.496 -4.044 3.033 1.00 0.00 N ATOM 229 CA GLU A 16 2.118 -3.053 4.008 1.00 0.00 C ATOM 230 C GLU A 16 2.202 -1.661 3.411 1.00 0.00 C ATOM 231 O GLU A 16 3.204 -1.300 2.793 1.00 0.00 O ATOM 232 CB GLU A 16 3.125 -3.145 5.159 1.00 0.00 C ATOM 233 CG GLU A 16 2.635 -4.085 6.255 1.00 0.00 C ATOM 234 CD GLU A 16 1.619 -3.410 7.192 1.00 0.00 C ATOM 235 OE1 GLU A 16 0.575 -2.900 6.721 1.00 0.00 O ATOM 236 OE2 GLU A 16 1.937 -3.268 8.399 1.00 0.00 O ATOM 0 H GLU A 16 3.232 -3.709 2.412 1.00 0.00 H new ATOM 0 HA GLU A 16 1.096 -3.231 4.342 1.00 0.00 H new ATOM 0 HB2 GLU A 16 4.084 -3.497 4.778 1.00 0.00 H new ATOM 0 HB3 GLU A 16 3.293 -2.153 5.577 1.00 0.00 H new ATOM 0 HG2 GLU A 16 2.178 -4.963 5.800 1.00 0.00 H new ATOM 0 HG3 GLU A 16 3.487 -4.435 6.838 1.00 0.00 H new ATOM 243 N LYS A 17 1.147 -0.870 3.571 1.00 0.00 N ATOM 244 CA LYS A 17 1.114 0.495 3.082 1.00 0.00 C ATOM 245 C LYS A 17 1.873 1.384 4.053 1.00 0.00 C ATOM 246 O LYS A 17 1.577 1.409 5.253 1.00 0.00 O ATOM 247 CB LYS A 17 -0.340 0.916 2.907 1.00 0.00 C ATOM 248 CG LYS A 17 -0.496 2.407 2.576 1.00 0.00 C ATOM 249 CD LYS A 17 -1.975 2.756 2.394 1.00 0.00 C ATOM 250 CE LYS A 17 -2.232 4.224 2.728 1.00 0.00 C ATOM 251 NZ LYS A 17 -2.460 4.454 4.166 1.00 0.00 N ATOM 0 H LYS A 17 0.292 -1.161 4.044 1.00 0.00 H new ATOM 0 HA LYS A 17 1.601 0.585 2.111 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -0.791 0.323 2.111 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -0.890 0.693 3.821 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -0.068 3.011 3.376 1.00 0.00 H new ATOM 0 HG3 LYS A 17 0.056 2.645 1.667 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -2.277 2.554 1.366 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -2.585 2.120 3.036 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -1.380 4.820 2.400 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -3.100 4.572 2.168 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -2.629 5.467 4.333 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -3.289 3.909 4.478 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -1.623 4.149 4.703 1.00 0.00 H new ATOM 265 N ARG A 18 2.827 2.141 3.523 1.00 0.00 N ATOM 266 CA ARG A 18 3.672 3.067 4.257 1.00 0.00 C ATOM 267 C ARG A 18 3.656 4.435 3.582 1.00 0.00 C ATOM 268 O ARG A 18 3.020 4.630 2.546 1.00 0.00 O ATOM 269 CB ARG A 18 5.102 2.491 4.261 1.00 0.00 C ATOM 270 CG ARG A 18 5.245 1.089 4.878 1.00 0.00 C ATOM 271 CD ARG A 18 5.275 1.186 6.404 1.00 0.00 C ATOM 272 NE ARG A 18 5.239 -0.128 7.064 1.00 0.00 N ATOM 273 CZ ARG A 18 4.162 -0.728 7.583 1.00 0.00 C ATOM 274 NH1 ARG A 18 2.945 -0.226 7.414 1.00 0.00 N ATOM 275 NH2 ARG A 18 4.325 -1.857 8.257 1.00 0.00 N ATOM 0 H ARG A 18 3.039 2.123 2.526 1.00 0.00 H new ATOM 0 HA ARG A 18 3.310 3.190 5.278 1.00 0.00 H new ATOM 0 HB2 ARG A 18 5.465 2.456 3.234 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.751 3.177 4.805 1.00 0.00 H new ATOM 0 HG2 ARG A 18 4.414 0.458 4.562 1.00 0.00 H new ATOM 0 HG3 ARG A 18 6.159 0.616 4.518 1.00 0.00 H new ATOM 0 HD2 ARG A 18 6.176 1.716 6.711 1.00 0.00 H new ATOM 0 HD3 ARG A 18 4.425 1.779 6.742 1.00 0.00 H new ATOM 0 HE ARG A 18 6.123 -0.632 7.133 1.00 0.00 H new ATOM 0 HH11 ARG A 18 2.818 0.633 6.880 1.00 0.00 H new ATOM 0 HH12 ARG A 18 2.137 -0.700 7.818 1.00 0.00 H new ATOM 0 HH21 ARG A 18 5.258 -2.252 8.372 1.00 0.00 H new ATOM 0 HH22 ARG A 18 3.517 -2.331 8.661 1.00 0.00 H new ATOM 289 N MET A 19 4.341 5.398 4.186 1.00 0.00 N ATOM 290 CA MET A 19 4.485 6.762 3.705 1.00 0.00 C ATOM 291 C MET A 19 5.907 7.147 4.058 1.00 0.00 C ATOM 292 O MET A 19 6.329 6.962 5.198 1.00 0.00 O ATOM 293 CB MET A 19 3.476 7.726 4.329 1.00 0.00 C ATOM 294 CG MET A 19 3.686 9.149 3.789 1.00 0.00 C ATOM 295 SD MET A 19 2.790 10.441 4.678 1.00 0.00 S ATOM 296 CE MET A 19 1.111 10.174 4.056 1.00 0.00 C ATOM 0 H MET A 19 4.833 5.240 5.065 1.00 0.00 H new ATOM 0 HA MET A 19 4.287 6.821 2.635 1.00 0.00 H new ATOM 0 HB2 MET A 19 2.462 7.393 4.109 1.00 0.00 H new ATOM 0 HB3 MET A 19 3.584 7.723 5.414 1.00 0.00 H new ATOM 0 HG2 MET A 19 4.751 9.380 3.819 1.00 0.00 H new ATOM 0 HG3 MET A 19 3.384 9.173 2.742 1.00 0.00 H new ATOM 0 HE1 MET A 19 0.435 10.897 4.512 1.00 0.00 H new ATOM 0 HE2 MET A 19 1.100 10.300 2.973 1.00 0.00 H new ATOM 0 HE3 MET A 19 0.786 9.164 4.307 1.00 0.00 H new ATOM 306 N GLU A 20 6.643 7.657 3.084 1.00 0.00 N ATOM 307 CA GLU A 20 8.032 8.031 3.306 1.00 0.00 C ATOM 308 C GLU A 20 8.199 9.337 4.050 1.00 0.00 C ATOM 309 O GLU A 20 7.551 10.307 3.690 1.00 0.00 O ATOM 310 CB GLU A 20 8.785 8.174 1.984 1.00 0.00 C ATOM 311 CG GLU A 20 9.228 6.846 1.381 1.00 0.00 C ATOM 312 CD GLU A 20 10.262 6.082 2.217 1.00 0.00 C ATOM 313 OE1 GLU A 20 9.867 5.282 3.107 1.00 0.00 O ATOM 314 OE2 GLU A 20 11.472 6.274 1.965 1.00 0.00 O ATOM 0 H GLU A 20 6.305 7.821 2.136 1.00 0.00 H new ATOM 0 HA GLU A 20 8.438 7.222 3.913 1.00 0.00 H new ATOM 0 HB2 GLU A 20 8.148 8.693 1.268 1.00 0.00 H new ATOM 0 HB3 GLU A 20 9.662 8.801 2.142 1.00 0.00 H new ATOM 0 HG2 GLU A 20 8.351 6.213 1.244 1.00 0.00 H new ATOM 0 HG3 GLU A 20 9.645 7.032 0.391 1.00 0.00 H new ATOM 321 N ARG A 21 9.011 9.371 5.105 1.00 0.00 N ATOM 322 CA ARG A 21 9.300 10.608 5.826 1.00 0.00 C ATOM 323 C ARG A 21 10.250 11.452 4.962 1.00 0.00 C ATOM 324 O ARG A 21 10.342 12.654 5.179 1.00 0.00 O ATOM 325 CB ARG A 21 9.943 10.309 7.193 1.00 0.00 C ATOM 326 CG ARG A 21 8.941 9.839 8.263 1.00 0.00 C ATOM 327 CD ARG A 21 7.844 10.865 8.590 1.00 0.00 C ATOM 328 NE ARG A 21 8.392 12.184 8.957 1.00 0.00 N ATOM 329 CZ ARG A 21 7.784 13.367 8.801 1.00 0.00 C ATOM 330 NH1 ARG A 21 6.523 13.430 8.388 1.00 0.00 N ATOM 331 NH2 ARG A 21 8.440 14.492 9.054 1.00 0.00 N ATOM 0 H ARG A 21 9.483 8.549 5.481 1.00 0.00 H new ATOM 0 HA ARG A 21 8.374 11.152 6.012 1.00 0.00 H new ATOM 0 HB2 ARG A 21 10.708 9.543 7.064 1.00 0.00 H new ATOM 0 HB3 ARG A 21 10.447 11.207 7.551 1.00 0.00 H new ATOM 0 HG2 ARG A 21 8.471 8.916 7.924 1.00 0.00 H new ATOM 0 HG3 ARG A 21 9.486 9.602 9.177 1.00 0.00 H new ATOM 0 HD2 ARG A 21 7.187 10.976 7.727 1.00 0.00 H new ATOM 0 HD3 ARG A 21 7.233 10.489 9.410 1.00 0.00 H new ATOM 0 HE ARG A 21 9.325 12.196 9.370 1.00 0.00 H new ATOM 0 HH11 ARG A 21 6.009 12.572 8.187 1.00 0.00 H new ATOM 0 HH12 ARG A 21 6.069 14.336 8.272 1.00 0.00 H new ATOM 0 HH21 ARG A 21 9.410 14.457 9.368 1.00 0.00 H new ATOM 0 HH22 ARG A 21 7.975 15.392 8.934 1.00 0.00 H new ATOM 345 N SER A 22 10.904 10.855 3.957 1.00 0.00 N ATOM 346 CA SER A 22 11.844 11.478 3.039 1.00 0.00 C ATOM 347 C SER A 22 11.193 12.677 2.346 1.00 0.00 C ATOM 348 O SER A 22 11.739 13.779 2.391 1.00 0.00 O ATOM 349 CB SER A 22 12.282 10.409 2.028 1.00 0.00 C ATOM 350 OG SER A 22 13.307 10.873 1.178 1.00 0.00 O ATOM 0 H SER A 22 10.777 9.863 3.758 1.00 0.00 H new ATOM 0 HA SER A 22 12.716 11.857 3.572 1.00 0.00 H new ATOM 0 HB2 SER A 22 12.628 9.524 2.563 1.00 0.00 H new ATOM 0 HB3 SER A 22 11.424 10.104 1.428 1.00 0.00 H new ATOM 0 HG SER A 22 13.559 10.163 0.551 1.00 0.00 H new ATOM 356 N SER A 23 10.043 12.466 1.699 1.00 0.00 N ATOM 357 CA SER A 23 9.298 13.512 1.008 1.00 0.00 C ATOM 358 C SER A 23 7.802 13.464 1.298 1.00 0.00 C ATOM 359 O SER A 23 7.103 14.407 0.930 1.00 0.00 O ATOM 360 CB SER A 23 9.555 13.450 -0.499 1.00 0.00 C ATOM 361 OG SER A 23 10.862 13.907 -0.800 1.00 0.00 O ATOM 0 H SER A 23 9.600 11.549 1.642 1.00 0.00 H new ATOM 0 HA SER A 23 9.663 14.464 1.395 1.00 0.00 H new ATOM 0 HB2 SER A 23 9.431 12.427 -0.853 1.00 0.00 H new ATOM 0 HB3 SER A 23 8.820 14.060 -1.024 1.00 0.00 H new ATOM 0 HG SER A 23 11.011 13.859 -1.767 1.00 0.00 H new ATOM 367 N GLY A 24 7.298 12.420 1.956 1.00 0.00 N ATOM 368 CA GLY A 24 5.890 12.305 2.278 1.00 0.00 C ATOM 369 C GLY A 24 5.181 11.731 1.079 1.00 0.00 C ATOM 370 O GLY A 24 4.326 12.417 0.516 1.00 0.00 O ATOM 0 H GLY A 24 7.862 11.633 2.278 1.00 0.00 H new ATOM 0 HA2 GLY A 24 5.750 11.662 3.147 1.00 0.00 H new ATOM 0 HA3 GLY A 24 5.477 13.281 2.533 1.00 0.00 H new ATOM 374 N ARG A 25 5.529 10.505 0.672 1.00 0.00 N ATOM 375 CA ARG A 25 4.879 9.879 -0.480 1.00 0.00 C ATOM 376 C ARG A 25 4.407 8.502 -0.042 1.00 0.00 C ATOM 377 O ARG A 25 5.169 7.768 0.593 1.00 0.00 O ATOM 378 CB ARG A 25 5.843 9.879 -1.678 1.00 0.00 C ATOM 379 CG ARG A 25 5.118 9.790 -3.033 1.00 0.00 C ATOM 380 CD ARG A 25 4.761 11.165 -3.612 1.00 0.00 C ATOM 381 NE ARG A 25 5.950 11.821 -4.176 1.00 0.00 N ATOM 382 CZ ARG A 25 6.066 13.091 -4.576 1.00 0.00 C ATOM 383 NH1 ARG A 25 5.063 13.952 -4.443 1.00 0.00 N ATOM 384 NH2 ARG A 25 7.214 13.461 -5.126 1.00 0.00 N ATOM 0 H ARG A 25 6.248 9.935 1.118 1.00 0.00 H new ATOM 0 HA ARG A 25 4.003 10.430 -0.821 1.00 0.00 H new ATOM 0 HB2 ARG A 25 6.445 10.787 -1.653 1.00 0.00 H new ATOM 0 HB3 ARG A 25 6.531 9.038 -1.584 1.00 0.00 H new ATOM 0 HG2 ARG A 25 5.750 9.256 -3.743 1.00 0.00 H new ATOM 0 HG3 ARG A 25 4.207 9.204 -2.914 1.00 0.00 H new ATOM 0 HD2 ARG A 25 4.001 11.052 -4.386 1.00 0.00 H new ATOM 0 HD3 ARG A 25 4.330 11.792 -2.831 1.00 0.00 H new ATOM 0 HE ARG A 25 6.782 11.240 -4.273 1.00 0.00 H new ATOM 0 HH11 ARG A 25 4.182 13.648 -4.028 1.00 0.00 H new ATOM 0 HH12 ARG A 25 5.174 14.917 -4.755 1.00 0.00 H new ATOM 0 HH21 ARG A 25 7.970 12.785 -5.231 1.00 0.00 H new ATOM 0 HH22 ARG A 25 7.341 14.422 -5.444 1.00 0.00 H new ATOM 398 N VAL A 26 3.134 8.192 -0.265 1.00 0.00 N ATOM 399 CA VAL A 26 2.537 6.916 0.117 1.00 0.00 C ATOM 400 C VAL A 26 3.009 5.844 -0.860 1.00 0.00 C ATOM 401 O VAL A 26 3.142 6.124 -2.053 1.00 0.00 O ATOM 402 CB VAL A 26 0.999 7.039 0.133 1.00 0.00 C ATOM 403 CG1 VAL A 26 0.328 5.780 0.703 1.00 0.00 C ATOM 404 CG2 VAL A 26 0.542 8.239 0.983 1.00 0.00 C ATOM 0 H VAL A 26 2.479 8.827 -0.722 1.00 0.00 H new ATOM 0 HA VAL A 26 2.851 6.633 1.122 1.00 0.00 H new ATOM 0 HB VAL A 26 0.699 7.176 -0.906 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -0.754 5.910 0.696 1.00 0.00 H new ATOM 0 HG12 VAL A 26 0.594 4.917 0.092 1.00 0.00 H new ATOM 0 HG13 VAL A 26 0.667 5.618 1.726 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -0.546 8.298 0.974 1.00 0.00 H new ATOM 0 HG22 VAL A 26 0.890 8.112 2.008 1.00 0.00 H new ATOM 0 HG23 VAL A 26 0.959 9.157 0.569 1.00 0.00 H new ATOM 414 N TYR A 27 3.281 4.640 -0.363 1.00 0.00 N ATOM 415 CA TYR A 27 3.748 3.502 -1.142 1.00 0.00 C ATOM 416 C TYR A 27 3.433 2.191 -0.413 1.00 0.00 C ATOM 417 O TYR A 27 2.902 2.204 0.699 1.00 0.00 O ATOM 418 CB TYR A 27 5.257 3.634 -1.381 1.00 0.00 C ATOM 419 CG TYR A 27 6.149 3.348 -0.185 1.00 0.00 C ATOM 420 CD1 TYR A 27 6.239 4.263 0.880 1.00 0.00 C ATOM 421 CD2 TYR A 27 6.915 2.168 -0.153 1.00 0.00 C ATOM 422 CE1 TYR A 27 7.155 4.040 1.921 1.00 0.00 C ATOM 423 CE2 TYR A 27 7.798 1.913 0.909 1.00 0.00 C ATOM 424 CZ TYR A 27 7.975 2.889 1.915 1.00 0.00 C ATOM 425 OH TYR A 27 8.966 2.770 2.838 1.00 0.00 O ATOM 0 H TYR A 27 3.178 4.425 0.629 1.00 0.00 H new ATOM 0 HA TYR A 27 3.233 3.488 -2.103 1.00 0.00 H new ATOM 0 HB2 TYR A 27 5.537 2.957 -2.188 1.00 0.00 H new ATOM 0 HB3 TYR A 27 5.462 4.647 -1.728 1.00 0.00 H new ATOM 0 HD1 TYR A 27 5.604 5.136 0.897 1.00 0.00 H new ATOM 0 HD2 TYR A 27 6.823 1.450 -0.955 1.00 0.00 H new ATOM 0 HE1 TYR A 27 7.233 4.751 2.730 1.00 0.00 H new ATOM 0 HE2 TYR A 27 8.337 0.978 0.956 1.00 0.00 H new ATOM 0 HH TYR A 27 9.305 3.660 3.070 1.00 0.00 H new ATOM 435 N TYR A 28 3.780 1.054 -1.016 1.00 0.00 N ATOM 436 CA TYR A 28 3.580 -0.280 -0.467 1.00 0.00 C ATOM 437 C TYR A 28 4.945 -0.937 -0.289 1.00 0.00 C ATOM 438 O TYR A 28 5.830 -0.758 -1.126 1.00 0.00 O ATOM 439 CB TYR A 28 2.680 -1.090 -1.408 1.00 0.00 C ATOM 440 CG TYR A 28 1.337 -0.446 -1.721 1.00 0.00 C ATOM 441 CD1 TYR A 28 0.561 0.128 -0.701 1.00 0.00 C ATOM 442 CD2 TYR A 28 0.855 -0.414 -3.040 1.00 0.00 C ATOM 443 CE1 TYR A 28 -0.665 0.749 -0.985 1.00 0.00 C ATOM 444 CE2 TYR A 28 -0.395 0.162 -3.334 1.00 0.00 C ATOM 445 CZ TYR A 28 -1.158 0.760 -2.306 1.00 0.00 C ATOM 446 OH TYR A 28 -2.330 1.391 -2.579 1.00 0.00 O ATOM 0 H TYR A 28 4.224 1.040 -1.934 1.00 0.00 H new ATOM 0 HA TYR A 28 3.086 -0.232 0.503 1.00 0.00 H new ATOM 0 HB2 TYR A 28 3.214 -1.257 -2.344 1.00 0.00 H new ATOM 0 HB3 TYR A 28 2.502 -2.069 -0.964 1.00 0.00 H new ATOM 0 HD1 TYR A 28 0.914 0.091 0.319 1.00 0.00 H new ATOM 0 HD2 TYR A 28 1.450 -0.836 -3.837 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -1.230 1.218 -0.193 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -0.771 0.147 -4.346 1.00 0.00 H new ATOM 0 HH TYR A 28 -2.531 1.309 -3.535 1.00 0.00 H new ATOM 456 N PHE A 29 5.115 -1.721 0.773 1.00 0.00 N ATOM 457 CA PHE A 29 6.354 -2.414 1.109 1.00 0.00 C ATOM 458 C PHE A 29 6.044 -3.862 1.432 1.00 0.00 C ATOM 459 O PHE A 29 5.133 -4.116 2.212 1.00 0.00 O ATOM 460 CB PHE A 29 7.016 -1.759 2.327 1.00 0.00 C ATOM 461 CG PHE A 29 8.324 -2.431 2.709 1.00 0.00 C ATOM 462 CD1 PHE A 29 8.339 -3.562 3.550 1.00 0.00 C ATOM 463 CD2 PHE A 29 9.531 -1.974 2.151 1.00 0.00 C ATOM 464 CE1 PHE A 29 9.554 -4.200 3.851 1.00 0.00 C ATOM 465 CE2 PHE A 29 10.740 -2.624 2.449 1.00 0.00 C ATOM 466 CZ PHE A 29 10.759 -3.721 3.320 1.00 0.00 C ATOM 0 H PHE A 29 4.368 -1.896 1.445 1.00 0.00 H new ATOM 0 HA PHE A 29 7.034 -2.356 0.259 1.00 0.00 H new ATOM 0 HB2 PHE A 29 7.201 -0.706 2.114 1.00 0.00 H new ATOM 0 HB3 PHE A 29 6.331 -1.797 3.174 1.00 0.00 H new ATOM 0 HD1 PHE A 29 7.415 -3.939 3.964 1.00 0.00 H new ATOM 0 HD2 PHE A 29 9.528 -1.120 1.490 1.00 0.00 H new ATOM 0 HE1 PHE A 29 9.559 -5.066 4.496 1.00 0.00 H new ATOM 0 HE2 PHE A 29 11.660 -2.276 2.004 1.00 0.00 H new ATOM 0 HZ PHE A 29 11.695 -4.194 3.580 1.00 0.00 H new ATOM 476 N ASN A 30 6.772 -4.798 0.836 1.00 0.00 N ATOM 477 CA ASN A 30 6.611 -6.231 1.050 1.00 0.00 C ATOM 478 C ASN A 30 7.643 -6.729 2.058 1.00 0.00 C ATOM 479 O ASN A 30 8.828 -6.766 1.736 1.00 0.00 O ATOM 480 CB ASN A 30 6.773 -6.989 -0.266 1.00 0.00 C ATOM 481 CG ASN A 30 6.333 -8.441 -0.133 1.00 0.00 C ATOM 482 OD1 ASN A 30 6.188 -8.947 0.970 1.00 0.00 O ATOM 483 ND2 ASN A 30 6.153 -9.152 -1.233 1.00 0.00 N ATOM 0 H ASN A 30 7.512 -4.575 0.171 1.00 0.00 H new ATOM 0 HA ASN A 30 5.609 -6.411 1.440 1.00 0.00 H new ATOM 0 HB2 ASN A 30 6.186 -6.500 -1.043 1.00 0.00 H new ATOM 0 HB3 ASN A 30 7.815 -6.951 -0.583 1.00 0.00 H new ATOM 0 HD21 ASN A 30 5.890 -10.135 -1.167 1.00 0.00 H new ATOM 0 HD22 ASN A 30 6.277 -8.717 -2.147 1.00 0.00 H new ATOM 490 N HIS A 31 7.245 -7.090 3.277 1.00 0.00 N ATOM 491 CA HIS A 31 8.174 -7.575 4.294 1.00 0.00 C ATOM 492 C HIS A 31 8.624 -9.012 4.056 1.00 0.00 C ATOM 493 O HIS A 31 9.580 -9.456 4.686 1.00 0.00 O ATOM 494 CB HIS A 31 7.565 -7.418 5.694 1.00 0.00 C ATOM 495 CG HIS A 31 6.510 -8.446 6.034 1.00 0.00 C ATOM 496 ND1 HIS A 31 6.756 -9.729 6.470 1.00 0.00 N ATOM 497 CD2 HIS A 31 5.150 -8.294 5.952 1.00 0.00 C ATOM 498 CE1 HIS A 31 5.574 -10.342 6.617 1.00 0.00 C ATOM 499 NE2 HIS A 31 4.563 -9.512 6.316 1.00 0.00 N ATOM 0 H HIS A 31 6.273 -7.054 3.586 1.00 0.00 H new ATOM 0 HA HIS A 31 9.070 -6.958 4.222 1.00 0.00 H new ATOM 0 HB2 HIS A 31 8.364 -7.477 6.433 1.00 0.00 H new ATOM 0 HB3 HIS A 31 7.126 -6.424 5.777 1.00 0.00 H new ATOM 0 HD2 HIS A 31 4.626 -7.396 5.659 1.00 0.00 H new ATOM 0 HE1 HIS A 31 5.451 -11.367 6.935 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.566 -9.726 6.346 1.00 0.00 H new ATOM 507 N ILE A 32 7.960 -9.749 3.171 1.00 0.00 N ATOM 508 CA ILE A 32 8.303 -11.135 2.883 1.00 0.00 C ATOM 509 C ILE A 32 9.586 -11.183 2.068 1.00 0.00 C ATOM 510 O ILE A 32 10.431 -12.054 2.291 1.00 0.00 O ATOM 511 CB ILE A 32 7.117 -11.806 2.153 1.00 0.00 C ATOM 512 CG1 ILE A 32 5.950 -11.939 3.157 1.00 0.00 C ATOM 513 CG2 ILE A 32 7.484 -13.127 1.469 1.00 0.00 C ATOM 514 CD1 ILE A 32 4.719 -12.691 2.641 1.00 0.00 C ATOM 0 H ILE A 32 7.167 -9.400 2.633 1.00 0.00 H new ATOM 0 HA ILE A 32 8.484 -11.688 3.805 1.00 0.00 H new ATOM 0 HB ILE A 32 6.807 -11.173 1.321 1.00 0.00 H new ATOM 0 HG12 ILE A 32 6.317 -12.447 4.049 1.00 0.00 H new ATOM 0 HG13 ILE A 32 5.642 -10.939 3.464 1.00 0.00 H new ATOM 0 HG21 ILE A 32 6.603 -13.540 0.978 1.00 0.00 H new ATOM 0 HG22 ILE A 32 8.263 -12.949 0.727 1.00 0.00 H new ATOM 0 HG23 ILE A 32 7.848 -13.834 2.215 1.00 0.00 H new ATOM 0 HD11 ILE A 32 3.961 -12.727 3.423 1.00 0.00 H new ATOM 0 HD12 ILE A 32 4.317 -12.175 1.769 1.00 0.00 H new ATOM 0 HD13 ILE A 32 5.003 -13.706 2.363 1.00 0.00 H new ATOM 526 N THR A 33 9.743 -10.250 1.127 1.00 0.00 N ATOM 527 CA THR A 33 10.919 -10.228 0.274 1.00 0.00 C ATOM 528 C THR A 33 11.671 -8.904 0.329 1.00 0.00 C ATOM 529 O THR A 33 12.640 -8.750 -0.406 1.00 0.00 O ATOM 530 CB THR A 33 10.523 -10.779 -1.108 1.00 0.00 C ATOM 531 OG1 THR A 33 11.640 -11.276 -1.813 1.00 0.00 O ATOM 532 CG2 THR A 33 9.774 -9.783 -1.981 1.00 0.00 C ATOM 0 H THR A 33 9.071 -9.506 0.942 1.00 0.00 H new ATOM 0 HA THR A 33 11.694 -10.899 0.645 1.00 0.00 H new ATOM 0 HB THR A 33 9.835 -11.596 -0.891 1.00 0.00 H new ATOM 0 HG1 THR A 33 12.414 -10.697 -1.650 1.00 0.00 H new ATOM 0 HG21 THR A 33 9.531 -10.247 -2.937 1.00 0.00 H new ATOM 0 HG22 THR A 33 8.854 -9.480 -1.481 1.00 0.00 H new ATOM 0 HG23 THR A 33 10.399 -8.907 -2.152 1.00 0.00 H new ATOM 540 N ASN A 34 11.292 -7.985 1.233 1.00 0.00 N ATOM 541 CA ASN A 34 11.932 -6.676 1.399 1.00 0.00 C ATOM 542 C ASN A 34 11.703 -5.794 0.156 1.00 0.00 C ATOM 543 O ASN A 34 12.485 -4.879 -0.124 1.00 0.00 O ATOM 544 CB ASN A 34 13.425 -6.901 1.728 1.00 0.00 C ATOM 545 CG ASN A 34 14.093 -5.818 2.557 1.00 0.00 C ATOM 546 OD1 ASN A 34 14.751 -6.138 3.544 1.00 0.00 O ATOM 547 ND2 ASN A 34 13.994 -4.558 2.186 1.00 0.00 N ATOM 0 H ASN A 34 10.518 -8.137 1.879 1.00 0.00 H new ATOM 0 HA ASN A 34 11.484 -6.129 2.229 1.00 0.00 H new ATOM 0 HB2 ASN A 34 13.521 -7.848 2.258 1.00 0.00 H new ATOM 0 HB3 ASN A 34 13.972 -7.003 0.791 1.00 0.00 H new ATOM 0 HD21 ASN A 34 14.468 -3.830 2.721 1.00 0.00 H new ATOM 0 HD22 ASN A 34 13.443 -4.310 1.364 1.00 0.00 H new ATOM 554 N ALA A 35 10.683 -6.114 -0.648 1.00 0.00 N ATOM 555 CA ALA A 35 10.347 -5.393 -1.866 1.00 0.00 C ATOM 556 C ALA A 35 9.441 -4.214 -1.537 1.00 0.00 C ATOM 557 O ALA A 35 9.088 -3.971 -0.386 1.00 0.00 O ATOM 558 CB ALA A 35 9.692 -6.342 -2.883 1.00 0.00 C ATOM 0 H ALA A 35 10.059 -6.899 -0.460 1.00 0.00 H new ATOM 0 HA ALA A 35 11.259 -5.002 -2.318 1.00 0.00 H new ATOM 0 HB1 ALA A 35 9.446 -5.790 -3.790 1.00 0.00 H new ATOM 0 HB2 ALA A 35 10.384 -7.148 -3.126 1.00 0.00 H new ATOM 0 HB3 ALA A 35 8.782 -6.762 -2.455 1.00 0.00 H new ATOM 564 N SER A 36 9.045 -3.476 -2.559 1.00 0.00 N ATOM 565 CA SER A 36 8.185 -2.329 -2.471 1.00 0.00 C ATOM 566 C SER A 36 7.586 -2.031 -3.840 1.00 0.00 C ATOM 567 O SER A 36 8.087 -2.529 -4.855 1.00 0.00 O ATOM 568 CB SER A 36 9.031 -1.167 -1.966 1.00 0.00 C ATOM 569 OG SER A 36 9.945 -0.697 -2.946 1.00 0.00 O ATOM 0 H SER A 36 9.334 -3.678 -3.516 1.00 0.00 H new ATOM 0 HA SER A 36 7.355 -2.503 -1.786 1.00 0.00 H new ATOM 0 HB2 SER A 36 8.377 -0.350 -1.662 1.00 0.00 H new ATOM 0 HB3 SER A 36 9.582 -1.481 -1.080 1.00 0.00 H new ATOM 0 HG SER A 36 10.464 0.048 -2.578 1.00 0.00 H new ATOM 575 N GLN A 37 6.499 -1.259 -3.872 1.00 0.00 N ATOM 576 CA GLN A 37 5.831 -0.839 -5.085 1.00 0.00 C ATOM 577 C GLN A 37 4.863 0.300 -4.774 1.00 0.00 C ATOM 578 O GLN A 37 4.604 0.625 -3.619 1.00 0.00 O ATOM 579 CB GLN A 37 5.029 -1.992 -5.734 1.00 0.00 C ATOM 580 CG GLN A 37 5.800 -2.754 -6.820 1.00 0.00 C ATOM 581 CD GLN A 37 5.106 -2.713 -8.177 1.00 0.00 C ATOM 582 OE1 GLN A 37 4.525 -3.695 -8.625 1.00 0.00 O ATOM 583 NE2 GLN A 37 5.167 -1.596 -8.875 1.00 0.00 N ATOM 0 H GLN A 37 6.054 -0.903 -3.026 1.00 0.00 H new ATOM 0 HA GLN A 37 6.604 -0.515 -5.782 1.00 0.00 H new ATOM 0 HB2 GLN A 37 4.728 -2.694 -4.956 1.00 0.00 H new ATOM 0 HB3 GLN A 37 4.115 -1.586 -6.168 1.00 0.00 H new ATOM 0 HG2 GLN A 37 6.799 -2.329 -6.915 1.00 0.00 H new ATOM 0 HG3 GLN A 37 5.923 -3.792 -6.511 1.00 0.00 H new ATOM 0 HE21 GLN A 37 5.652 -0.783 -8.495 1.00 0.00 H new ATOM 0 HE22 GLN A 37 4.729 -1.545 -9.795 1.00 0.00 H new ATOM 592 N TRP A 38 4.360 0.945 -5.818 1.00 0.00 N ATOM 593 CA TRP A 38 3.373 2.019 -5.762 1.00 0.00 C ATOM 594 C TRP A 38 2.019 1.448 -6.221 1.00 0.00 C ATOM 595 O TRP A 38 0.960 1.870 -5.753 1.00 0.00 O ATOM 596 CB TRP A 38 3.821 3.189 -6.637 1.00 0.00 C ATOM 597 CG TRP A 38 5.224 3.654 -6.391 1.00 0.00 C ATOM 598 CD1 TRP A 38 6.320 3.158 -7.000 1.00 0.00 C ATOM 599 CD2 TRP A 38 5.714 4.682 -5.484 1.00 0.00 C ATOM 600 NE1 TRP A 38 7.452 3.774 -6.514 1.00 0.00 N ATOM 601 CE2 TRP A 38 7.133 4.766 -5.616 1.00 0.00 C ATOM 602 CE3 TRP A 38 5.107 5.534 -4.544 1.00 0.00 C ATOM 603 CZ2 TRP A 38 7.907 5.674 -4.882 1.00 0.00 C ATOM 604 CZ3 TRP A 38 5.872 6.447 -3.801 1.00 0.00 C ATOM 605 CH2 TRP A 38 7.263 6.535 -3.980 1.00 0.00 C ATOM 0 H TRP A 38 4.641 0.724 -6.773 1.00 0.00 H new ATOM 0 HA TRP A 38 3.273 2.400 -4.746 1.00 0.00 H new ATOM 0 HB2 TRP A 38 3.727 2.899 -7.684 1.00 0.00 H new ATOM 0 HB3 TRP A 38 3.142 4.026 -6.476 1.00 0.00 H new ATOM 0 HD1 TRP A 38 6.311 2.389 -7.759 1.00 0.00 H new ATOM 0 HE1 TRP A 38 8.404 3.527 -6.785 1.00 0.00 H new ATOM 0 HE3 TRP A 38 4.039 5.485 -4.392 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 8.979 5.711 -5.008 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 5.385 7.090 -3.083 1.00 0.00 H new ATOM 0 HH2 TRP A 38 7.835 7.264 -3.425 1.00 0.00 H new ATOM 616 N GLU A 39 2.076 0.495 -7.155 1.00 0.00 N ATOM 617 CA GLU A 39 0.961 -0.226 -7.764 1.00 0.00 C ATOM 618 C GLU A 39 0.399 -1.236 -6.774 1.00 0.00 C ATOM 619 O GLU A 39 1.167 -1.769 -5.975 1.00 0.00 O ATOM 620 CB GLU A 39 1.512 -1.040 -8.944 1.00 0.00 C ATOM 621 CG GLU A 39 1.954 -0.182 -10.133 1.00 0.00 C ATOM 622 CD GLU A 39 0.797 0.296 -11.008 1.00 0.00 C ATOM 623 OE1 GLU A 39 -0.381 0.150 -10.607 1.00 0.00 O ATOM 624 OE2 GLU A 39 1.073 0.732 -12.152 1.00 0.00 O ATOM 0 H GLU A 39 2.972 0.186 -7.532 1.00 0.00 H new ATOM 0 HA GLU A 39 0.195 0.487 -8.068 1.00 0.00 H new ATOM 0 HB2 GLU A 39 2.360 -1.633 -8.600 1.00 0.00 H new ATOM 0 HB3 GLU A 39 0.747 -1.741 -9.278 1.00 0.00 H new ATOM 0 HG2 GLU A 39 2.499 0.685 -9.761 1.00 0.00 H new ATOM 0 HG3 GLU A 39 2.649 -0.756 -10.746 1.00 0.00 H new ATOM 631 N ARG A 40 -0.904 -1.529 -6.840 1.00 0.00 N ATOM 632 CA ARG A 40 -1.529 -2.500 -5.944 1.00 0.00 C ATOM 633 C ARG A 40 -0.918 -3.892 -6.190 1.00 0.00 C ATOM 634 O ARG A 40 -1.066 -4.427 -7.294 1.00 0.00 O ATOM 635 CB ARG A 40 -3.060 -2.506 -6.098 1.00 0.00 C ATOM 636 CG ARG A 40 -3.671 -1.372 -5.257 1.00 0.00 C ATOM 637 CD ARG A 40 -5.188 -1.223 -5.460 1.00 0.00 C ATOM 638 NE ARG A 40 -5.955 -2.102 -4.558 1.00 0.00 N ATOM 639 CZ ARG A 40 -6.502 -3.293 -4.833 1.00 0.00 C ATOM 640 NH1 ARG A 40 -6.480 -3.814 -6.051 1.00 0.00 N ATOM 641 NH2 ARG A 40 -7.080 -3.979 -3.859 1.00 0.00 N ATOM 0 H ARG A 40 -1.546 -1.104 -7.509 1.00 0.00 H new ATOM 0 HA ARG A 40 -1.327 -2.212 -4.912 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -3.330 -2.380 -7.146 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -3.463 -3.467 -5.778 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -3.468 -1.559 -4.203 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -3.182 -0.432 -5.514 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -5.477 -0.186 -5.288 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -5.440 -1.456 -6.494 1.00 0.00 H new ATOM 0 HE ARG A 40 -6.085 -1.760 -3.606 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -6.036 -3.305 -6.815 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -6.907 -4.724 -6.224 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -7.105 -3.599 -2.913 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -7.500 -4.887 -4.055 1.00 0.00 H new ATOM 655 N PRO A 41 -0.209 -4.475 -5.207 1.00 0.00 N ATOM 656 CA PRO A 41 0.411 -5.789 -5.315 1.00 0.00 C ATOM 657 C PRO A 41 -0.620 -6.926 -5.381 1.00 0.00 C ATOM 658 O PRO A 41 -1.816 -6.708 -5.576 1.00 0.00 O ATOM 659 CB PRO A 41 1.334 -5.907 -4.105 1.00 0.00 C ATOM 660 CG PRO A 41 0.758 -4.944 -3.079 1.00 0.00 C ATOM 661 CD PRO A 41 0.026 -3.900 -3.895 1.00 0.00 C ATOM 0 HA PRO A 41 0.968 -5.885 -6.247 1.00 0.00 H new ATOM 0 HB2 PRO A 41 1.355 -6.927 -3.722 1.00 0.00 H new ATOM 0 HB3 PRO A 41 2.360 -5.643 -4.363 1.00 0.00 H new ATOM 0 HG2 PRO A 41 0.082 -5.455 -2.393 1.00 0.00 H new ATOM 0 HG3 PRO A 41 1.545 -4.493 -2.475 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -0.916 -3.629 -3.418 1.00 0.00 H new ATOM 0 HD3 PRO A 41 0.617 -2.988 -3.974 1.00 0.00 H new ATOM 669 N SER A 42 -0.151 -8.166 -5.252 1.00 0.00 N ATOM 670 CA SER A 42 -0.989 -9.349 -5.307 1.00 0.00 C ATOM 671 C SER A 42 -0.324 -10.506 -4.566 1.00 0.00 C ATOM 672 O SER A 42 0.762 -10.945 -4.944 1.00 0.00 O ATOM 673 CB SER A 42 -1.258 -9.693 -6.792 1.00 0.00 C ATOM 674 OG SER A 42 -0.181 -9.348 -7.661 1.00 0.00 O ATOM 0 H SER A 42 0.837 -8.373 -5.104 1.00 0.00 H new ATOM 0 HA SER A 42 -1.942 -9.162 -4.812 1.00 0.00 H new ATOM 0 HB2 SER A 42 -1.456 -10.761 -6.879 1.00 0.00 H new ATOM 0 HB3 SER A 42 -2.159 -9.174 -7.119 1.00 0.00 H new ATOM 0 HG SER A 42 -0.412 -9.592 -8.582 1.00 0.00 H new