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+ 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 145:sc= -0.211 (180deg=-3.57!) 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= -0.227 K(o=-0.23,f=-7!) USER MOD Single : A 31 HIS : no HD1:sc= -0.578 K(o=-0.58,f=-1.7) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc=-0.00312 X(o=-0.0031,f=0.037) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 GLN : amide:sc= 1 K(o=1,f=-0.0021) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 128 N LYS A 10 -7.430 -2.800 0.979 1.00 0.00 N ATOM 129 CA LYS A 10 -7.207 -4.016 1.774 1.00 0.00 C ATOM 130 C LYS A 10 -6.088 -4.831 1.153 1.00 0.00 C ATOM 131 O LYS A 10 -6.321 -5.871 0.536 1.00 0.00 O ATOM 132 CB LYS A 10 -8.521 -4.806 1.913 1.00 0.00 C ATOM 133 CG LYS A 10 -9.711 -3.969 2.446 1.00 0.00 C ATOM 134 CD LYS A 10 -11.078 -4.442 1.942 1.00 0.00 C ATOM 135 CE LYS A 10 -11.170 -4.346 0.411 1.00 0.00 C ATOM 136 NZ LYS A 10 -12.262 -5.171 -0.132 1.00 0.00 N ATOM 0 HA LYS A 10 -6.892 -3.754 2.784 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -8.788 -5.219 0.940 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -8.356 -5.650 2.583 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -9.706 -4.001 3.536 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -9.568 -2.928 2.157 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -11.247 -5.472 2.255 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -11.864 -3.838 2.395 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -11.324 -3.306 0.122 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -10.224 -4.662 -0.029 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -12.287 -5.076 -1.167 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -12.103 -6.167 0.120 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -13.168 -4.853 0.267 1.00 0.00 H new ATOM 150 N LEU A 11 -4.860 -4.347 1.306 1.00 0.00 N ATOM 151 CA LEU A 11 -3.659 -4.974 0.762 1.00 0.00 C ATOM 152 C LEU A 11 -3.526 -6.451 1.147 1.00 0.00 C ATOM 153 O LEU A 11 -4.024 -6.849 2.202 1.00 0.00 O ATOM 154 CB LEU A 11 -2.408 -4.168 1.169 1.00 0.00 C ATOM 155 CG LEU A 11 -2.156 -2.930 0.291 1.00 0.00 C ATOM 156 CD1 LEU A 11 -1.789 -3.301 -1.155 1.00 0.00 C ATOM 157 CD2 LEU A 11 -3.364 -1.997 0.288 1.00 0.00 C ATOM 0 H LEU A 11 -4.667 -3.489 1.823 1.00 0.00 H new ATOM 0 HA LEU A 11 -3.751 -4.959 -0.324 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -2.513 -3.851 2.207 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -1.536 -4.820 1.121 1.00 0.00 H new ATOM 0 HG LEU A 11 -1.304 -2.413 0.733 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -1.621 -2.392 -1.733 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -0.881 -3.904 -1.157 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -2.604 -3.870 -1.603 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -3.154 -1.132 -0.341 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -4.233 -2.528 -0.102 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -3.569 -1.664 1.305 1.00 0.00 H new ATOM 169 N PRO A 12 -2.857 -7.260 0.304 1.00 0.00 N ATOM 170 CA PRO A 12 -2.666 -8.682 0.547 1.00 0.00 C ATOM 171 C PRO A 12 -1.798 -8.947 1.773 1.00 0.00 C ATOM 172 O PRO A 12 -1.144 -8.033 2.284 1.00 0.00 O ATOM 173 CB PRO A 12 -1.938 -9.241 -0.681 1.00 0.00 C ATOM 174 CG PRO A 12 -1.406 -8.033 -1.435 1.00 0.00 C ATOM 175 CD PRO A 12 -2.238 -6.857 -0.947 1.00 0.00 C ATOM 0 HA PRO A 12 -3.636 -9.148 0.721 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -1.126 -9.905 -0.385 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -2.615 -9.824 -1.305 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -0.347 -7.877 -1.231 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -1.507 -8.166 -2.512 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -1.612 -5.977 -0.801 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.996 -6.590 -1.683 1.00 0.00 H new ATOM 183 N PRO A 13 -1.733 -10.211 2.221 1.00 0.00 N ATOM 184 CA PRO A 13 -0.907 -10.568 3.349 1.00 0.00 C ATOM 185 C PRO A 13 0.549 -10.236 2.995 1.00 0.00 C ATOM 186 O PRO A 13 1.042 -10.467 1.883 1.00 0.00 O ATOM 187 CB PRO A 13 -1.176 -12.048 3.616 1.00 0.00 C ATOM 188 CG PRO A 13 -1.721 -12.580 2.297 1.00 0.00 C ATOM 189 CD PRO A 13 -2.447 -11.374 1.716 1.00 0.00 C ATOM 0 HA PRO A 13 -1.126 -10.017 4.264 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -0.265 -12.570 3.909 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -1.894 -12.181 4.425 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -0.923 -12.926 1.640 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -2.396 -13.423 2.449 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -2.438 -11.398 0.626 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -3.492 -11.358 2.026 1.00 0.00 H new ATOM 197 N GLY A 14 1.207 -9.629 3.967 1.00 0.00 N ATOM 198 CA GLY A 14 2.587 -9.179 3.942 1.00 0.00 C ATOM 199 C GLY A 14 2.720 -7.732 3.489 1.00 0.00 C ATOM 200 O GLY A 14 3.663 -7.050 3.885 1.00 0.00 O ATOM 0 H GLY A 14 0.758 -9.423 4.859 1.00 0.00 H new ATOM 0 HA2 GLY A 14 3.019 -9.286 4.937 1.00 0.00 H new ATOM 0 HA3 GLY A 14 3.163 -9.820 3.274 1.00 0.00 H new ATOM 204 N TRP A 15 1.800 -7.235 2.660 1.00 0.00 N ATOM 205 CA TRP A 15 1.860 -5.872 2.170 1.00 0.00 C ATOM 206 C TRP A 15 1.109 -4.930 3.108 1.00 0.00 C ATOM 207 O TRP A 15 0.117 -5.302 3.738 1.00 0.00 O ATOM 208 CB TRP A 15 1.328 -5.824 0.740 1.00 0.00 C ATOM 209 CG TRP A 15 2.208 -6.504 -0.268 1.00 0.00 C ATOM 210 CD1 TRP A 15 2.229 -7.818 -0.592 1.00 0.00 C ATOM 211 CD2 TRP A 15 3.230 -5.883 -1.093 1.00 0.00 C ATOM 212 NE1 TRP A 15 3.142 -8.030 -1.612 1.00 0.00 N ATOM 213 CE2 TRP A 15 3.788 -6.866 -1.956 1.00 0.00 C ATOM 214 CE3 TRP A 15 3.726 -4.572 -1.201 1.00 0.00 C ATOM 215 CZ2 TRP A 15 4.782 -6.555 -2.894 1.00 0.00 C ATOM 216 CZ3 TRP A 15 4.711 -4.243 -2.146 1.00 0.00 C ATOM 217 CH2 TRP A 15 5.248 -5.231 -2.990 1.00 0.00 C ATOM 0 H TRP A 15 1.001 -7.768 2.316 1.00 0.00 H new ATOM 0 HA TRP A 15 2.895 -5.530 2.152 1.00 0.00 H new ATOM 0 HB2 TRP A 15 0.342 -6.287 0.716 1.00 0.00 H new ATOM 0 HB3 TRP A 15 1.198 -4.782 0.448 1.00 0.00 H new ATOM 0 HD1 TRP A 15 1.626 -8.584 -0.127 1.00 0.00 H new ATOM 0 HE1 TRP A 15 3.313 -8.934 -2.052 1.00 0.00 H new ATOM 0 HE3 TRP A 15 3.343 -3.804 -0.545 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 5.186 -7.324 -3.536 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 5.059 -3.224 -2.225 1.00 0.00 H new ATOM 0 HH2 TRP A 15 6.014 -4.975 -3.708 1.00 0.00 H new ATOM 228 N GLU A 16 1.552 -3.677 3.118 1.00 0.00 N ATOM 229 CA GLU A 16 1.052 -2.570 3.911 1.00 0.00 C ATOM 230 C GLU A 16 1.064 -1.312 3.051 1.00 0.00 C ATOM 231 O GLU A 16 2.077 -1.021 2.422 1.00 0.00 O ATOM 232 CB GLU A 16 2.007 -2.333 5.091 1.00 0.00 C ATOM 233 CG GLU A 16 1.921 -3.413 6.174 1.00 0.00 C ATOM 234 CD GLU A 16 1.383 -2.844 7.484 1.00 0.00 C ATOM 235 OE1 GLU A 16 0.144 -2.756 7.654 1.00 0.00 O ATOM 236 OE2 GLU A 16 2.218 -2.486 8.350 1.00 0.00 O ATOM 0 H GLU A 16 2.331 -3.392 2.524 1.00 0.00 H new ATOM 0 HA GLU A 16 0.046 -2.794 4.265 1.00 0.00 H new ATOM 0 HB2 GLU A 16 3.030 -2.286 4.717 1.00 0.00 H new ATOM 0 HB3 GLU A 16 1.786 -1.364 5.538 1.00 0.00 H new ATOM 0 HG2 GLU A 16 1.274 -4.222 5.834 1.00 0.00 H new ATOM 0 HG3 GLU A 16 2.908 -3.843 6.340 1.00 0.00 H new ATOM 243 N LYS A 17 -0.048 -0.587 2.972 1.00 0.00 N ATOM 244 CA LYS A 17 -0.174 0.654 2.220 1.00 0.00 C ATOM 245 C LYS A 17 0.265 1.790 3.122 1.00 0.00 C ATOM 246 O LYS A 17 -0.460 2.108 4.071 1.00 0.00 O ATOM 247 CB LYS A 17 -1.629 0.836 1.807 1.00 0.00 C ATOM 248 CG LYS A 17 -1.918 2.195 1.153 1.00 0.00 C ATOM 249 CD LYS A 17 -3.419 2.248 0.840 1.00 0.00 C ATOM 250 CE LYS A 17 -3.752 3.566 0.154 1.00 0.00 C ATOM 251 NZ LYS A 17 -5.164 3.615 -0.280 1.00 0.00 N ATOM 0 H LYS A 17 -0.911 -0.856 3.444 1.00 0.00 H new ATOM 0 HA LYS A 17 0.444 0.636 1.323 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -1.902 0.042 1.112 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -2.264 0.723 2.686 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -1.637 3.009 1.821 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -1.332 2.314 0.242 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -3.696 1.412 0.198 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -3.996 2.149 1.759 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -3.552 4.392 0.836 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -3.101 3.701 -0.710 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -5.354 4.527 -0.743 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -5.348 2.842 -0.951 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -5.785 3.511 0.547 1.00 0.00 H new ATOM 265 N ARG A 18 1.403 2.409 2.837 1.00 0.00 N ATOM 266 CA ARG A 18 1.930 3.507 3.636 1.00 0.00 C ATOM 267 C ARG A 18 2.173 4.726 2.768 1.00 0.00 C ATOM 268 O ARG A 18 1.890 4.717 1.575 1.00 0.00 O ATOM 269 CB ARG A 18 3.209 3.069 4.365 1.00 0.00 C ATOM 270 CG ARG A 18 3.142 1.659 4.987 1.00 0.00 C ATOM 271 CD ARG A 18 4.055 1.548 6.208 1.00 0.00 C ATOM 272 NE ARG A 18 3.985 0.212 6.833 1.00 0.00 N ATOM 273 CZ ARG A 18 4.968 -0.696 6.928 1.00 0.00 C ATOM 274 NH1 ARG A 18 6.181 -0.481 6.434 1.00 0.00 N ATOM 275 NH2 ARG A 18 4.752 -1.853 7.529 1.00 0.00 N ATOM 0 H ARG A 18 1.990 2.162 2.040 1.00 0.00 H new ATOM 0 HA ARG A 18 1.193 3.781 4.391 1.00 0.00 H new ATOM 0 HB2 ARG A 18 4.042 3.103 3.663 1.00 0.00 H new ATOM 0 HB3 ARG A 18 3.427 3.790 5.153 1.00 0.00 H new ATOM 0 HG2 ARG A 18 2.115 1.435 5.276 1.00 0.00 H new ATOM 0 HG3 ARG A 18 3.433 0.917 4.244 1.00 0.00 H new ATOM 0 HD2 ARG A 18 5.083 1.756 5.912 1.00 0.00 H new ATOM 0 HD3 ARG A 18 3.775 2.306 6.940 1.00 0.00 H new ATOM 0 HE ARG A 18 3.087 -0.050 7.239 1.00 0.00 H new ATOM 0 HH11 ARG A 18 6.391 0.399 5.963 1.00 0.00 H new ATOM 0 HH12 ARG A 18 6.903 -1.196 6.526 1.00 0.00 H new ATOM 0 HH21 ARG A 18 3.834 -2.059 7.923 1.00 0.00 H new ATOM 0 HH22 ARG A 18 5.503 -2.540 7.598 1.00 0.00 H new ATOM 289 N MET A 19 2.700 5.794 3.359 1.00 0.00 N ATOM 290 CA MET A 19 3.004 7.042 2.690 1.00 0.00 C ATOM 291 C MET A 19 4.413 7.473 3.063 1.00 0.00 C ATOM 292 O MET A 19 4.809 7.358 4.220 1.00 0.00 O ATOM 293 CB MET A 19 1.953 8.076 3.089 1.00 0.00 C ATOM 294 CG MET A 19 2.087 9.368 2.292 1.00 0.00 C ATOM 295 SD MET A 19 0.833 10.583 2.758 1.00 0.00 S ATOM 296 CE MET A 19 0.583 11.549 1.249 1.00 0.00 C ATOM 0 H MET A 19 2.933 5.809 4.352 1.00 0.00 H new ATOM 0 HA MET A 19 2.972 6.931 1.606 1.00 0.00 H new ATOM 0 HB2 MET A 19 0.958 7.658 2.936 1.00 0.00 H new ATOM 0 HB3 MET A 19 2.047 8.295 4.153 1.00 0.00 H new ATOM 0 HG2 MET A 19 3.079 9.791 2.451 1.00 0.00 H new ATOM 0 HG3 MET A 19 2.001 9.148 1.228 1.00 0.00 H new ATOM 0 HE1 MET A 19 -0.464 11.842 1.174 1.00 0.00 H new ATOM 0 HE2 MET A 19 1.208 12.441 1.280 1.00 0.00 H new ATOM 0 HE3 MET A 19 0.854 10.946 0.382 1.00 0.00 H new ATOM 306 N GLU A 20 5.175 7.963 2.094 1.00 0.00 N ATOM 307 CA GLU A 20 6.537 8.417 2.303 1.00 0.00 C ATOM 308 C GLU A 20 6.550 9.726 3.061 1.00 0.00 C ATOM 309 O GLU A 20 5.841 10.651 2.679 1.00 0.00 O ATOM 310 CB GLU A 20 7.228 8.640 0.955 1.00 0.00 C ATOM 311 CG GLU A 20 7.733 7.330 0.363 1.00 0.00 C ATOM 312 CD GLU A 20 9.022 6.862 1.050 1.00 0.00 C ATOM 313 OE1 GLU A 20 9.010 6.511 2.256 1.00 0.00 O ATOM 314 OE2 GLU A 20 10.103 6.975 0.419 1.00 0.00 O ATOM 0 H GLU A 20 4.857 8.056 1.129 1.00 0.00 H new ATOM 0 HA GLU A 20 7.061 7.652 2.876 1.00 0.00 H new ATOM 0 HB2 GLU A 20 6.531 9.109 0.261 1.00 0.00 H new ATOM 0 HB3 GLU A 20 8.063 9.329 1.083 1.00 0.00 H new ATOM 0 HG2 GLU A 20 6.965 6.563 0.466 1.00 0.00 H new ATOM 0 HG3 GLU A 20 7.914 7.458 -0.704 1.00 0.00 H new ATOM 321 N ARG A 21 7.344 9.815 4.125 1.00 0.00 N ATOM 322 CA ARG A 21 7.455 11.040 4.903 1.00 0.00 C ATOM 323 C ARG A 21 8.261 12.095 4.148 1.00 0.00 C ATOM 324 O ARG A 21 8.058 13.279 4.403 1.00 0.00 O ATOM 325 CB ARG A 21 8.106 10.733 6.263 1.00 0.00 C ATOM 326 CG ARG A 21 7.088 10.281 7.321 1.00 0.00 C ATOM 327 CD ARG A 21 6.160 11.450 7.667 1.00 0.00 C ATOM 328 NE ARG A 21 5.480 11.301 8.957 1.00 0.00 N ATOM 329 CZ ARG A 21 5.070 12.330 9.704 1.00 0.00 C ATOM 330 NH1 ARG A 21 5.182 13.586 9.281 1.00 0.00 N ATOM 331 NH2 ARG A 21 4.585 12.097 10.908 1.00 0.00 N ATOM 0 H ARG A 21 7.922 9.047 4.467 1.00 0.00 H new ATOM 0 HA ARG A 21 6.455 11.441 5.069 1.00 0.00 H new ATOM 0 HB2 ARG A 21 8.858 9.955 6.133 1.00 0.00 H new ATOM 0 HB3 ARG A 21 8.625 11.622 6.621 1.00 0.00 H new ATOM 0 HG2 ARG A 21 6.506 9.439 6.945 1.00 0.00 H new ATOM 0 HG3 ARG A 21 7.606 9.936 8.216 1.00 0.00 H new ATOM 0 HD2 ARG A 21 6.741 12.372 7.677 1.00 0.00 H new ATOM 0 HD3 ARG A 21 5.411 11.553 6.881 1.00 0.00 H new ATOM 0 HE ARG A 21 5.310 10.357 9.304 1.00 0.00 H new ATOM 0 HH11 ARG A 21 5.589 13.782 8.366 1.00 0.00 H new ATOM 0 HH12 ARG A 21 4.861 14.353 9.871 1.00 0.00 H new ATOM 0 HH21 ARG A 21 4.527 11.141 11.258 1.00 0.00 H new ATOM 0 HH22 ARG A 21 4.268 12.873 11.489 1.00 0.00 H new ATOM 345 N SER A 22 9.124 11.686 3.214 1.00 0.00 N ATOM 346 CA SER A 22 9.949 12.605 2.449 1.00 0.00 C ATOM 347 C SER A 22 9.103 13.501 1.533 1.00 0.00 C ATOM 348 O SER A 22 9.144 14.720 1.700 1.00 0.00 O ATOM 349 CB SER A 22 11.003 11.799 1.681 1.00 0.00 C ATOM 350 OG SER A 22 12.246 12.463 1.667 1.00 0.00 O ATOM 0 H SER A 22 9.265 10.705 2.972 1.00 0.00 H new ATOM 0 HA SER A 22 10.461 13.288 3.127 1.00 0.00 H new ATOM 0 HB2 SER A 22 11.118 10.817 2.140 1.00 0.00 H new ATOM 0 HB3 SER A 22 10.664 11.635 0.658 1.00 0.00 H new ATOM 0 HG SER A 22 12.899 11.925 1.172 1.00 0.00 H new ATOM 356 N SER A 23 8.278 12.944 0.634 1.00 0.00 N ATOM 357 CA SER A 23 7.448 13.745 -0.280 1.00 0.00 C ATOM 358 C SER A 23 5.947 13.643 -0.031 1.00 0.00 C ATOM 359 O SER A 23 5.198 14.456 -0.566 1.00 0.00 O ATOM 360 CB SER A 23 7.666 13.297 -1.728 1.00 0.00 C ATOM 361 OG SER A 23 9.035 13.259 -2.078 1.00 0.00 O ATOM 0 H SER A 23 8.167 11.936 0.520 1.00 0.00 H new ATOM 0 HA SER A 23 7.764 14.772 -0.097 1.00 0.00 H new ATOM 0 HB2 SER A 23 7.230 12.308 -1.870 1.00 0.00 H new ATOM 0 HB3 SER A 23 7.141 13.976 -2.399 1.00 0.00 H new ATOM 0 HG SER A 23 9.127 12.967 -3.009 1.00 0.00 H new ATOM 367 N GLY A 24 5.496 12.671 0.762 1.00 0.00 N ATOM 368 CA GLY A 24 4.080 12.495 1.010 1.00 0.00 C ATOM 369 C GLY A 24 3.511 11.795 -0.213 1.00 0.00 C ATOM 370 O GLY A 24 2.713 12.374 -0.946 1.00 0.00 O ATOM 0 H GLY A 24 6.096 11.998 1.239 1.00 0.00 H new ATOM 0 HA2 GLY A 24 3.915 11.901 1.909 1.00 0.00 H new ATOM 0 HA3 GLY A 24 3.592 13.456 1.169 1.00 0.00 H new ATOM 374 N ARG A 25 3.940 10.553 -0.461 1.00 0.00 N ATOM 375 CA ARG A 25 3.475 9.771 -1.600 1.00 0.00 C ATOM 376 C ARG A 25 3.069 8.405 -1.092 1.00 0.00 C ATOM 377 O ARG A 25 3.851 7.781 -0.379 1.00 0.00 O ATOM 378 CB ARG A 25 4.563 9.702 -2.683 1.00 0.00 C ATOM 379 CG ARG A 25 3.923 9.513 -4.067 1.00 0.00 C ATOM 380 CD ARG A 25 3.313 10.816 -4.598 1.00 0.00 C ATOM 381 NE ARG A 25 4.324 11.839 -4.903 1.00 0.00 N ATOM 382 CZ ARG A 25 4.046 13.120 -5.170 1.00 0.00 C ATOM 383 NH1 ARG A 25 2.796 13.569 -5.151 1.00 0.00 N ATOM 384 NH2 ARG A 25 5.035 13.953 -5.465 1.00 0.00 N ATOM 0 H ARG A 25 4.619 10.066 0.125 1.00 0.00 H new ATOM 0 HA ARG A 25 2.610 10.240 -2.070 1.00 0.00 H new ATOM 0 HB2 ARG A 25 5.157 10.616 -2.671 1.00 0.00 H new ATOM 0 HB3 ARG A 25 5.243 8.877 -2.473 1.00 0.00 H new ATOM 0 HG2 ARG A 25 4.675 9.152 -4.768 1.00 0.00 H new ATOM 0 HG3 ARG A 25 3.149 8.748 -4.008 1.00 0.00 H new ATOM 0 HD2 ARG A 25 2.738 10.601 -5.499 1.00 0.00 H new ATOM 0 HD3 ARG A 25 2.615 11.211 -3.860 1.00 0.00 H new ATOM 0 HE ARG A 25 5.303 11.553 -4.912 1.00 0.00 H new ATOM 0 HH11 ARG A 25 2.029 12.934 -4.930 1.00 0.00 H new ATOM 0 HH12 ARG A 25 2.603 14.549 -5.357 1.00 0.00 H new ATOM 0 HH21 ARG A 25 5.997 13.615 -5.487 1.00 0.00 H new ATOM 0 HH22 ARG A 25 4.833 14.932 -5.670 1.00 0.00 H new ATOM 398 N VAL A 26 1.833 7.995 -1.349 1.00 0.00 N ATOM 399 CA VAL A 26 1.302 6.713 -0.902 1.00 0.00 C ATOM 400 C VAL A 26 1.896 5.617 -1.782 1.00 0.00 C ATOM 401 O VAL A 26 2.126 5.842 -2.973 1.00 0.00 O ATOM 402 CB VAL A 26 -0.236 6.749 -0.864 1.00 0.00 C ATOM 403 CG1 VAL A 26 -0.832 5.485 -0.230 1.00 0.00 C ATOM 404 CG2 VAL A 26 -0.699 7.958 -0.037 1.00 0.00 C ATOM 0 H VAL A 26 1.163 8.550 -1.880 1.00 0.00 H new ATOM 0 HA VAL A 26 1.596 6.492 0.124 1.00 0.00 H new ATOM 0 HB VAL A 26 -0.581 6.816 -1.896 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -1.920 5.558 -0.226 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -0.529 4.611 -0.807 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -0.471 5.387 0.794 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -1.788 7.984 -0.010 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -0.312 7.874 0.979 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -0.325 8.875 -0.493 1.00 0.00 H new ATOM 414 N TYR A 27 2.143 4.444 -1.208 1.00 0.00 N ATOM 415 CA TYR A 27 2.733 3.288 -1.864 1.00 0.00 C ATOM 416 C TYR A 27 2.417 2.043 -1.034 1.00 0.00 C ATOM 417 O TYR A 27 1.667 2.133 -0.061 1.00 0.00 O ATOM 418 CB TYR A 27 4.252 3.498 -2.001 1.00 0.00 C ATOM 419 CG TYR A 27 5.057 3.397 -0.719 1.00 0.00 C ATOM 420 CD1 TYR A 27 4.937 4.371 0.290 1.00 0.00 C ATOM 421 CD2 TYR A 27 5.934 2.315 -0.538 1.00 0.00 C ATOM 422 CE1 TYR A 27 5.653 4.245 1.492 1.00 0.00 C ATOM 423 CE2 TYR A 27 6.656 2.183 0.658 1.00 0.00 C ATOM 424 CZ TYR A 27 6.524 3.148 1.681 1.00 0.00 C ATOM 425 OH TYR A 27 7.197 2.979 2.847 1.00 0.00 O ATOM 0 H TYR A 27 1.926 4.268 -0.227 1.00 0.00 H new ATOM 0 HA TYR A 27 2.319 3.158 -2.864 1.00 0.00 H new ATOM 0 HB2 TYR A 27 4.638 2.763 -2.707 1.00 0.00 H new ATOM 0 HB3 TYR A 27 4.425 4.481 -2.438 1.00 0.00 H new ATOM 0 HD1 TYR A 27 4.289 5.222 0.139 1.00 0.00 H new ATOM 0 HD2 TYR A 27 6.053 1.582 -1.322 1.00 0.00 H new ATOM 0 HE1 TYR A 27 5.538 4.985 2.270 1.00 0.00 H new ATOM 0 HE2 TYR A 27 7.316 1.339 0.797 1.00 0.00 H new ATOM 0 HH TYR A 27 7.747 2.169 2.793 1.00 0.00 H new ATOM 435 N TYR A 28 2.926 0.884 -1.449 1.00 0.00 N ATOM 436 CA TYR A 28 2.753 -0.393 -0.768 1.00 0.00 C ATOM 437 C TYR A 28 4.129 -0.901 -0.339 1.00 0.00 C ATOM 438 O TYR A 28 5.097 -0.727 -1.075 1.00 0.00 O ATOM 439 CB TYR A 28 2.048 -1.376 -1.701 1.00 0.00 C ATOM 440 CG TYR A 28 0.760 -0.814 -2.267 1.00 0.00 C ATOM 441 CD1 TYR A 28 -0.256 -0.386 -1.394 1.00 0.00 C ATOM 442 CD2 TYR A 28 0.608 -0.640 -3.653 1.00 0.00 C ATOM 443 CE1 TYR A 28 -1.408 0.240 -1.895 1.00 0.00 C ATOM 444 CE2 TYR A 28 -0.547 -0.025 -4.162 1.00 0.00 C ATOM 445 CZ TYR A 28 -1.537 0.459 -3.282 1.00 0.00 C ATOM 446 OH TYR A 28 -2.581 1.182 -3.764 1.00 0.00 O ATOM 0 H TYR A 28 3.488 0.808 -2.297 1.00 0.00 H new ATOM 0 HA TYR A 28 2.132 -0.282 0.121 1.00 0.00 H new ATOM 0 HB2 TYR A 28 2.717 -1.639 -2.520 1.00 0.00 H new ATOM 0 HB3 TYR A 28 1.832 -2.296 -1.158 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -0.149 -0.540 -0.330 1.00 0.00 H new ATOM 0 HD2 TYR A 28 1.380 -0.980 -4.327 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -2.192 0.553 -1.221 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -0.677 0.078 -5.229 1.00 0.00 H new ATOM 0 HH TYR A 28 -2.517 1.238 -4.740 1.00 0.00 H new ATOM 456 N PHE A 29 4.243 -1.553 0.821 1.00 0.00 N ATOM 457 CA PHE A 29 5.481 -2.086 1.381 1.00 0.00 C ATOM 458 C PHE A 29 5.232 -3.501 1.878 1.00 0.00 C ATOM 459 O PHE A 29 4.289 -3.711 2.633 1.00 0.00 O ATOM 460 CB PHE A 29 5.977 -1.201 2.538 1.00 0.00 C ATOM 461 CG PHE A 29 7.339 -1.622 3.058 1.00 0.00 C ATOM 462 CD1 PHE A 29 7.462 -2.692 3.966 1.00 0.00 C ATOM 463 CD2 PHE A 29 8.499 -0.994 2.566 1.00 0.00 C ATOM 464 CE1 PHE A 29 8.738 -3.148 4.341 1.00 0.00 C ATOM 465 CE2 PHE A 29 9.771 -1.444 2.952 1.00 0.00 C ATOM 466 CZ PHE A 29 9.889 -2.522 3.840 1.00 0.00 C ATOM 0 H PHE A 29 3.437 -1.730 1.420 1.00 0.00 H new ATOM 0 HA PHE A 29 6.249 -2.097 0.607 1.00 0.00 H new ATOM 0 HB2 PHE A 29 6.026 -0.165 2.202 1.00 0.00 H new ATOM 0 HB3 PHE A 29 5.254 -1.238 3.353 1.00 0.00 H new ATOM 0 HD1 PHE A 29 6.578 -3.161 4.373 1.00 0.00 H new ATOM 0 HD2 PHE A 29 8.409 -0.160 1.886 1.00 0.00 H new ATOM 0 HE1 PHE A 29 8.832 -3.984 5.018 1.00 0.00 H new ATOM 0 HE2 PHE A 29 10.656 -0.961 2.566 1.00 0.00 H new ATOM 0 HZ PHE A 29 10.867 -2.871 4.139 1.00 0.00 H new ATOM 476 N ASN A 30 6.019 -4.470 1.422 1.00 0.00 N ATOM 477 CA ASN A 30 5.931 -5.870 1.813 1.00 0.00 C ATOM 478 C ASN A 30 6.889 -6.136 2.965 1.00 0.00 C ATOM 479 O ASN A 30 8.104 -6.192 2.752 1.00 0.00 O ATOM 480 CB ASN A 30 6.290 -6.793 0.654 1.00 0.00 C ATOM 481 CG ASN A 30 5.986 -8.251 0.976 1.00 0.00 C ATOM 482 OD1 ASN A 30 5.609 -8.584 2.091 1.00 0.00 O ATOM 483 ND2 ASN A 30 6.192 -9.152 0.034 1.00 0.00 N ATOM 0 H ASN A 30 6.762 -4.294 0.746 1.00 0.00 H new ATOM 0 HA ASN A 30 4.903 -6.071 2.115 1.00 0.00 H new ATOM 0 HB2 ASN A 30 5.734 -6.494 -0.235 1.00 0.00 H new ATOM 0 HB3 ASN A 30 7.349 -6.686 0.419 1.00 0.00 H new ATOM 0 HD21 ASN A 30 6.037 -10.141 0.231 1.00 0.00 H new ATOM 0 HD22 ASN A 30 6.506 -8.860 -0.891 1.00 0.00 H new ATOM 490 N HIS A 31 6.383 -6.277 4.186 1.00 0.00 N ATOM 491 CA HIS A 31 7.226 -6.537 5.346 1.00 0.00 C ATOM 492 C HIS A 31 7.827 -7.942 5.350 1.00 0.00 C ATOM 493 O HIS A 31 8.786 -8.168 6.088 1.00 0.00 O ATOM 494 CB HIS A 31 6.449 -6.287 6.643 1.00 0.00 C ATOM 495 CG HIS A 31 5.415 -7.334 6.975 1.00 0.00 C ATOM 496 ND1 HIS A 31 5.652 -8.595 7.471 1.00 0.00 N ATOM 497 CD2 HIS A 31 4.064 -7.201 6.835 1.00 0.00 C ATOM 498 CE1 HIS A 31 4.471 -9.203 7.633 1.00 0.00 C ATOM 499 NE2 HIS A 31 3.466 -8.384 7.281 1.00 0.00 N ATOM 0 H HIS A 31 5.387 -6.215 4.398 1.00 0.00 H new ATOM 0 HA HIS A 31 8.061 -5.840 5.282 1.00 0.00 H new ATOM 0 HB2 HIS A 31 7.158 -6.223 7.468 1.00 0.00 H new ATOM 0 HB3 HIS A 31 5.954 -5.318 6.572 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.548 -6.335 6.448 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.343 -10.212 7.996 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.467 -8.585 7.329 1.00 0.00 H new ATOM 507 N ILE A 32 7.305 -8.867 4.541 1.00 0.00 N ATOM 508 CA ILE A 32 7.788 -10.245 4.492 1.00 0.00 C ATOM 509 C ILE A 32 9.172 -10.295 3.880 1.00 0.00 C ATOM 510 O ILE A 32 10.053 -10.973 4.416 1.00 0.00 O ATOM 511 CB ILE A 32 6.813 -11.164 3.707 1.00 0.00 C ATOM 512 CG1 ILE A 32 5.538 -11.404 4.543 1.00 0.00 C ATOM 513 CG2 ILE A 32 7.468 -12.491 3.271 1.00 0.00 C ATOM 514 CD1 ILE A 32 4.420 -12.105 3.764 1.00 0.00 C ATOM 0 H ILE A 32 6.534 -8.679 3.901 1.00 0.00 H new ATOM 0 HA ILE A 32 7.840 -10.617 5.515 1.00 0.00 H new ATOM 0 HB ILE A 32 6.540 -10.652 2.784 1.00 0.00 H new ATOM 0 HG12 ILE A 32 5.793 -12.004 5.416 1.00 0.00 H new ATOM 0 HG13 ILE A 32 5.169 -10.447 4.911 1.00 0.00 H new ATOM 0 HG21 ILE A 32 6.741 -13.094 2.727 1.00 0.00 H new ATOM 0 HG22 ILE A 32 8.321 -12.281 2.626 1.00 0.00 H new ATOM 0 HG23 ILE A 32 7.805 -13.037 4.152 1.00 0.00 H new ATOM 0 HD11 ILE A 32 3.555 -12.241 4.413 1.00 0.00 H new ATOM 0 HD12 ILE A 32 4.137 -11.496 2.906 1.00 0.00 H new ATOM 0 HD13 ILE A 32 4.772 -13.077 3.419 1.00 0.00 H new ATOM 526 N THR A 33 9.370 -9.573 2.776 1.00 0.00 N ATOM 527 CA THR A 33 10.640 -9.598 2.070 1.00 0.00 C ATOM 528 C THR A 33 11.298 -8.228 2.034 1.00 0.00 C ATOM 529 O THR A 33 12.336 -8.083 1.389 1.00 0.00 O ATOM 530 CB THR A 33 10.407 -10.281 0.710 1.00 0.00 C ATOM 531 OG1 THR A 33 11.595 -10.858 0.201 1.00 0.00 O ATOM 532 CG2 THR A 33 9.782 -9.342 -0.314 1.00 0.00 C ATOM 0 H THR A 33 8.665 -8.967 2.357 1.00 0.00 H new ATOM 0 HA THR A 33 11.384 -10.194 2.599 1.00 0.00 H new ATOM 0 HB THR A 33 9.693 -11.084 0.893 1.00 0.00 H new ATOM 0 HG1 THR A 33 11.408 -11.283 -0.662 1.00 0.00 H new ATOM 0 HG21 THR A 33 9.639 -9.873 -1.255 1.00 0.00 H new ATOM 0 HG22 THR A 33 8.818 -8.991 0.055 1.00 0.00 H new ATOM 0 HG23 THR A 33 10.441 -8.489 -0.475 1.00 0.00 H new ATOM 540 N ASN A 34 10.748 -7.258 2.772 1.00 0.00 N ATOM 541 CA ASN A 34 11.267 -5.898 2.846 1.00 0.00 C ATOM 542 C ASN A 34 11.311 -5.288 1.449 1.00 0.00 C ATOM 543 O ASN A 34 12.360 -4.862 0.964 1.00 0.00 O ATOM 544 CB ASN A 34 12.632 -5.908 3.545 1.00 0.00 C ATOM 545 CG ASN A 34 12.955 -4.560 4.160 1.00 0.00 C ATOM 546 OD1 ASN A 34 13.413 -3.626 3.506 1.00 0.00 O ATOM 547 ND2 ASN A 34 12.668 -4.440 5.443 1.00 0.00 N ATOM 0 H ASN A 34 9.915 -7.404 3.343 1.00 0.00 H new ATOM 0 HA ASN A 34 10.609 -5.267 3.444 1.00 0.00 H new ATOM 0 HB2 ASN A 34 12.638 -6.673 4.321 1.00 0.00 H new ATOM 0 HB3 ASN A 34 13.407 -6.176 2.827 1.00 0.00 H new ATOM 0 HD21 ASN A 34 12.825 -3.552 5.920 1.00 0.00 H new ATOM 0 HD22 ASN A 34 12.289 -5.235 5.957 1.00 0.00 H new ATOM 554 N ALA A 35 10.182 -5.383 0.753 1.00 0.00 N ATOM 555 CA ALA A 35 9.997 -4.867 -0.592 1.00 0.00 C ATOM 556 C ALA A 35 8.953 -3.764 -0.557 1.00 0.00 C ATOM 557 O ALA A 35 8.347 -3.508 0.475 1.00 0.00 O ATOM 558 CB ALA A 35 9.574 -6.008 -1.521 1.00 0.00 C ATOM 0 H ALA A 35 9.347 -5.836 1.124 1.00 0.00 H new ATOM 0 HA ALA A 35 10.929 -4.450 -0.973 1.00 0.00 H new ATOM 0 HB1 ALA A 35 9.435 -5.622 -2.531 1.00 0.00 H new ATOM 0 HB2 ALA A 35 10.347 -6.776 -1.529 1.00 0.00 H new ATOM 0 HB3 ALA A 35 8.638 -6.439 -1.165 1.00 0.00 H new ATOM 564 N SER A 36 8.704 -3.125 -1.688 1.00 0.00 N ATOM 565 CA SER A 36 7.736 -2.071 -1.853 1.00 0.00 C ATOM 566 C SER A 36 7.445 -1.864 -3.323 1.00 0.00 C ATOM 567 O SER A 36 8.285 -2.204 -4.162 1.00 0.00 O ATOM 568 CB SER A 36 8.276 -0.797 -1.216 1.00 0.00 C ATOM 569 OG SER A 36 9.298 -0.141 -1.933 1.00 0.00 O ATOM 0 H SER A 36 9.199 -3.343 -2.553 1.00 0.00 H new ATOM 0 HA SER A 36 6.802 -2.342 -1.361 1.00 0.00 H new ATOM 0 HB2 SER A 36 7.448 -0.101 -1.081 1.00 0.00 H new ATOM 0 HB3 SER A 36 8.653 -1.041 -0.223 1.00 0.00 H new ATOM 0 HG SER A 36 9.575 0.663 -1.446 1.00 0.00 H new ATOM 575 N GLN A 37 6.255 -1.347 -3.625 1.00 0.00 N ATOM 576 CA GLN A 37 5.820 -1.050 -4.971 1.00 0.00 C ATOM 577 C GLN A 37 4.688 -0.020 -4.908 1.00 0.00 C ATOM 578 O GLN A 37 4.138 0.246 -3.844 1.00 0.00 O ATOM 579 CB GLN A 37 5.340 -2.328 -5.696 1.00 0.00 C ATOM 580 CG GLN A 37 6.448 -3.075 -6.459 1.00 0.00 C ATOM 581 CD GLN A 37 6.009 -3.376 -7.885 1.00 0.00 C ATOM 582 OE1 GLN A 37 6.298 -2.607 -8.794 1.00 0.00 O ATOM 583 NE2 GLN A 37 5.265 -4.443 -8.117 1.00 0.00 N ATOM 0 H GLN A 37 5.557 -1.121 -2.917 1.00 0.00 H new ATOM 0 HA GLN A 37 6.660 -0.646 -5.536 1.00 0.00 H new ATOM 0 HB2 GLN A 37 4.900 -3.004 -4.963 1.00 0.00 H new ATOM 0 HB3 GLN A 37 4.550 -2.059 -6.397 1.00 0.00 H new ATOM 0 HG2 GLN A 37 7.357 -2.473 -6.472 1.00 0.00 H new ATOM 0 HG3 GLN A 37 6.689 -4.005 -5.943 1.00 0.00 H new ATOM 0 HE21 GLN A 37 5.030 -5.077 -7.353 1.00 0.00 H new ATOM 0 HE22 GLN A 37 4.926 -4.633 -9.060 1.00 0.00 H new ATOM 592 N TRP A 38 4.314 0.539 -6.054 1.00 0.00 N ATOM 593 CA TRP A 38 3.249 1.530 -6.201 1.00 0.00 C ATOM 594 C TRP A 38 2.003 0.890 -6.803 1.00 0.00 C ATOM 595 O TRP A 38 0.896 1.364 -6.555 1.00 0.00 O ATOM 596 CB TRP A 38 3.738 2.689 -7.069 1.00 0.00 C ATOM 597 CG TRP A 38 5.066 3.227 -6.646 1.00 0.00 C ATOM 598 CD1 TRP A 38 6.257 2.717 -7.023 1.00 0.00 C ATOM 599 CD2 TRP A 38 5.366 4.329 -5.741 1.00 0.00 C ATOM 600 NE1 TRP A 38 7.272 3.442 -6.434 1.00 0.00 N ATOM 601 CE2 TRP A 38 6.782 4.437 -5.616 1.00 0.00 C ATOM 602 CE3 TRP A 38 4.583 5.245 -5.011 1.00 0.00 C ATOM 603 CZ2 TRP A 38 7.391 5.404 -4.802 1.00 0.00 C ATOM 604 CZ3 TRP A 38 5.181 6.211 -4.182 1.00 0.00 C ATOM 605 CH2 TRP A 38 6.579 6.287 -4.070 1.00 0.00 C ATOM 0 H TRP A 38 4.760 0.307 -6.941 1.00 0.00 H new ATOM 0 HA TRP A 38 2.985 1.917 -5.217 1.00 0.00 H new ATOM 0 HB2 TRP A 38 3.802 2.356 -8.105 1.00 0.00 H new ATOM 0 HB3 TRP A 38 3.002 3.492 -7.038 1.00 0.00 H new ATOM 0 HD1 TRP A 38 6.394 1.873 -7.683 1.00 0.00 H new ATOM 0 HE1 TRP A 38 8.265 3.263 -6.586 1.00 0.00 H new ATOM 0 HE3 TRP A 38 3.507 5.205 -5.089 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 8.467 5.469 -4.739 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 4.561 6.899 -3.627 1.00 0.00 H new ATOM 0 HH2 TRP A 38 7.030 7.024 -3.422 1.00 0.00 H new ATOM 616 N GLU A 39 2.172 -0.156 -7.615 1.00 0.00 N ATOM 617 CA GLU A 39 1.069 -0.880 -8.233 1.00 0.00 C ATOM 618 C GLU A 39 0.474 -1.853 -7.208 1.00 0.00 C ATOM 619 O GLU A 39 1.204 -2.353 -6.352 1.00 0.00 O ATOM 620 CB GLU A 39 1.560 -1.595 -9.503 1.00 0.00 C ATOM 621 CG GLU A 39 2.681 -2.628 -9.269 1.00 0.00 C ATOM 622 CD GLU A 39 3.115 -3.369 -10.542 1.00 0.00 C ATOM 623 OE1 GLU A 39 2.893 -2.859 -11.665 1.00 0.00 O ATOM 624 OE2 GLU A 39 3.695 -4.474 -10.421 1.00 0.00 O ATOM 0 H GLU A 39 3.090 -0.525 -7.862 1.00 0.00 H new ATOM 0 HA GLU A 39 0.282 -0.191 -8.538 1.00 0.00 H new ATOM 0 HB2 GLU A 39 0.713 -2.098 -9.971 1.00 0.00 H new ATOM 0 HB3 GLU A 39 1.917 -0.846 -10.210 1.00 0.00 H new ATOM 0 HG2 GLU A 39 3.546 -2.121 -8.842 1.00 0.00 H new ATOM 0 HG3 GLU A 39 2.343 -3.357 -8.533 1.00 0.00 H new ATOM 631 N ARG A 40 -0.834 -2.127 -7.280 1.00 0.00 N ATOM 632 CA ARG A 40 -1.520 -3.033 -6.358 1.00 0.00 C ATOM 633 C ARG A 40 -0.883 -4.435 -6.401 1.00 0.00 C ATOM 634 O ARG A 40 -0.969 -5.087 -7.452 1.00 0.00 O ATOM 635 CB ARG A 40 -3.023 -3.094 -6.688 1.00 0.00 C ATOM 636 CG ARG A 40 -3.814 -1.912 -6.100 1.00 0.00 C ATOM 637 CD ARG A 40 -5.179 -1.740 -6.793 1.00 0.00 C ATOM 638 NE ARG A 40 -6.027 -2.942 -6.685 1.00 0.00 N ATOM 639 CZ ARG A 40 -7.220 -3.177 -7.250 1.00 0.00 C ATOM 640 NH1 ARG A 40 -7.842 -2.236 -7.953 1.00 0.00 N ATOM 641 NH2 ARG A 40 -7.792 -4.362 -7.082 1.00 0.00 N ATOM 0 H ARG A 40 -1.449 -1.722 -7.986 1.00 0.00 H new ATOM 0 HA ARG A 40 -1.411 -2.649 -5.344 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -3.152 -3.108 -7.770 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -3.436 -4.027 -6.305 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -3.965 -2.070 -5.032 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -3.233 -0.996 -6.207 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -5.701 -0.891 -6.352 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -5.021 -1.505 -7.846 1.00 0.00 H new ATOM 0 HE ARG A 40 -5.657 -3.694 -6.104 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -7.412 -1.318 -8.069 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -8.749 -2.432 -8.376 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -7.324 -5.080 -6.529 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -8.699 -4.555 -7.506 1.00 0.00 H new ATOM 655 N PRO A 41 -0.244 -4.902 -5.311 1.00 0.00 N ATOM 656 CA PRO A 41 0.377 -6.219 -5.233 1.00 0.00 C ATOM 657 C PRO A 41 -0.692 -7.307 -5.138 1.00 0.00 C ATOM 658 O PRO A 41 -1.894 -7.024 -5.049 1.00 0.00 O ATOM 659 CB PRO A 41 1.229 -6.196 -3.967 1.00 0.00 C ATOM 660 CG PRO A 41 0.474 -5.233 -3.064 1.00 0.00 C ATOM 661 CD PRO A 41 -0.089 -4.208 -4.040 1.00 0.00 C ATOM 0 HA PRO A 41 0.975 -6.437 -6.118 1.00 0.00 H new ATOM 0 HB2 PRO A 41 1.314 -7.186 -3.520 1.00 0.00 H new ATOM 0 HB3 PRO A 41 2.243 -5.849 -4.169 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -0.317 -5.738 -2.509 1.00 0.00 H new ATOM 0 HG3 PRO A 41 1.133 -4.770 -2.329 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -1.045 -3.820 -3.689 1.00 0.00 H new ATOM 0 HD3 PRO A 41 0.583 -3.356 -4.141 1.00 0.00 H new ATOM 669 N SER A 42 -0.244 -8.559 -5.102 1.00 0.00 N ATOM 670 CA SER A 42 -1.085 -9.726 -5.022 1.00 0.00 C ATOM 671 C SER A 42 -0.370 -10.858 -4.282 1.00 0.00 C ATOM 672 O SER A 42 0.700 -11.311 -4.678 1.00 0.00 O ATOM 673 CB SER A 42 -1.500 -10.161 -6.438 1.00 0.00 C ATOM 674 OG SER A 42 -0.438 -10.052 -7.376 1.00 0.00 O ATOM 0 H SER A 42 0.750 -8.785 -5.129 1.00 0.00 H new ATOM 0 HA SER A 42 -1.984 -9.481 -4.456 1.00 0.00 H new ATOM 0 HB2 SER A 42 -1.850 -11.193 -6.409 1.00 0.00 H new ATOM 0 HB3 SER A 42 -2.338 -9.549 -6.771 1.00 0.00 H new ATOM 0 HG SER A 42 -0.750 -10.341 -8.259 1.00 0.00 H new