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+ -164:sc= -0.018 (180deg=-0.171) 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= 0.0576 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= -0.0167 K(o=-0.017,f=-3.3) USER MOD Single : A 31 HIS : no HD1:sc= -0.77 K(o=-0.77,f=-1.7) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= -0.0861 K(o=-0.086,f=1.2) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 GLN : amide:sc= 0.546 K(o=0.55,f=-5.2!) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 128 N LYS A 10 -7.733 -3.117 0.588 1.00 0.00 N ATOM 129 CA LYS A 10 -7.085 -4.052 1.495 1.00 0.00 C ATOM 130 C LYS A 10 -5.943 -4.740 0.740 1.00 0.00 C ATOM 131 O LYS A 10 -6.176 -5.672 -0.038 1.00 0.00 O ATOM 132 CB LYS A 10 -8.080 -5.119 2.002 1.00 0.00 C ATOM 133 CG LYS A 10 -8.900 -4.725 3.241 1.00 0.00 C ATOM 134 CD LYS A 10 -10.331 -4.226 3.006 1.00 0.00 C ATOM 135 CE LYS A 10 -10.405 -2.722 2.717 1.00 0.00 C ATOM 136 NZ LYS A 10 -10.096 -1.918 3.917 1.00 0.00 N ATOM 0 HA LYS A 10 -6.707 -3.506 2.360 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -8.770 -5.360 1.193 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -7.525 -6.029 2.230 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -8.948 -5.590 3.903 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -8.354 -3.946 3.774 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -10.767 -4.772 2.170 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -10.936 -4.451 3.884 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -9.705 -2.470 1.920 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -11.402 -2.469 2.357 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -10.413 -0.938 3.770 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -10.587 -2.321 4.741 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -9.070 -1.928 4.087 1.00 0.00 H new ATOM 150 N LEU A 11 -4.704 -4.307 0.980 1.00 0.00 N ATOM 151 CA LEU A 11 -3.509 -4.868 0.354 1.00 0.00 C ATOM 152 C LEU A 11 -3.353 -6.370 0.640 1.00 0.00 C ATOM 153 O LEU A 11 -3.849 -6.849 1.666 1.00 0.00 O ATOM 154 CB LEU A 11 -2.264 -4.100 0.859 1.00 0.00 C ATOM 155 CG LEU A 11 -1.969 -2.800 0.091 1.00 0.00 C ATOM 156 CD1 LEU A 11 -1.568 -3.056 -1.369 1.00 0.00 C ATOM 157 CD2 LEU A 11 -3.166 -1.860 0.158 1.00 0.00 C ATOM 0 H LEU A 11 -4.501 -3.544 1.626 1.00 0.00 H new ATOM 0 HA LEU A 11 -3.610 -4.757 -0.726 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -2.401 -3.862 1.914 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -1.395 -4.754 0.790 1.00 0.00 H new ATOM 0 HG LEU A 11 -1.115 -2.329 0.577 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -1.371 -2.105 -1.864 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -0.670 -3.672 -1.397 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -2.378 -3.572 -1.884 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -2.941 -0.945 -0.390 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -4.035 -2.345 -0.287 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -3.379 -1.616 1.199 1.00 0.00 H new ATOM 169 N PRO A 12 -2.628 -7.114 -0.218 1.00 0.00 N ATOM 170 CA PRO A 12 -2.399 -8.543 -0.038 1.00 0.00 C ATOM 171 C PRO A 12 -1.581 -8.841 1.217 1.00 0.00 C ATOM 172 O PRO A 12 -1.001 -7.928 1.814 1.00 0.00 O ATOM 173 CB PRO A 12 -1.592 -9.013 -1.251 1.00 0.00 C ATOM 174 CG PRO A 12 -1.164 -7.763 -2.001 1.00 0.00 C ATOM 175 CD PRO A 12 -2.002 -6.630 -1.437 1.00 0.00 C ATOM 0 HA PRO A 12 -3.359 -9.049 0.062 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -0.724 -9.593 -0.937 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -2.194 -9.660 -1.889 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -0.101 -7.569 -1.861 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -1.329 -7.875 -3.073 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -1.380 -5.760 -1.229 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.757 -6.317 -2.158 1.00 0.00 H new ATOM 183 N PRO A 13 -1.470 -10.127 1.591 1.00 0.00 N ATOM 184 CA PRO A 13 -0.698 -10.522 2.743 1.00 0.00 C ATOM 185 C PRO A 13 0.755 -10.121 2.519 1.00 0.00 C ATOM 186 O PRO A 13 1.331 -10.294 1.438 1.00 0.00 O ATOM 187 CB PRO A 13 -0.884 -12.031 2.900 1.00 0.00 C ATOM 188 CG PRO A 13 -1.298 -12.486 1.506 1.00 0.00 C ATOM 189 CD PRO A 13 -2.086 -11.292 0.984 1.00 0.00 C ATOM 0 HA PRO A 13 -1.021 -10.032 3.661 1.00 0.00 H new ATOM 0 HB2 PRO A 13 0.036 -12.517 3.224 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -1.647 -12.266 3.642 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -0.434 -12.706 0.879 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -1.907 -13.390 1.539 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -2.042 -11.238 -0.104 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -3.139 -11.367 1.257 1.00 0.00 H new ATOM 197 N GLY A 14 1.329 -9.569 3.572 1.00 0.00 N ATOM 198 CA GLY A 14 2.695 -9.089 3.639 1.00 0.00 C ATOM 199 C GLY A 14 2.814 -7.632 3.222 1.00 0.00 C ATOM 200 O GLY A 14 3.703 -6.929 3.696 1.00 0.00 O ATOM 0 H GLY A 14 0.827 -9.437 4.450 1.00 0.00 H new ATOM 0 HA2 GLY A 14 3.070 -9.206 4.656 1.00 0.00 H new ATOM 0 HA3 GLY A 14 3.325 -9.702 2.995 1.00 0.00 H new ATOM 204 N TRP A 15 1.931 -7.145 2.356 1.00 0.00 N ATOM 205 CA TRP A 15 1.970 -5.775 1.898 1.00 0.00 C ATOM 206 C TRP A 15 1.180 -4.877 2.832 1.00 0.00 C ATOM 207 O TRP A 15 0.130 -5.258 3.356 1.00 0.00 O ATOM 208 CB TRP A 15 1.446 -5.709 0.476 1.00 0.00 C ATOM 209 CG TRP A 15 2.345 -6.408 -0.485 1.00 0.00 C ATOM 210 CD1 TRP A 15 2.332 -7.715 -0.830 1.00 0.00 C ATOM 211 CD2 TRP A 15 3.441 -5.816 -1.221 1.00 0.00 C ATOM 212 NE1 TRP A 15 3.296 -7.945 -1.789 1.00 0.00 N ATOM 213 CE2 TRP A 15 4.002 -6.801 -2.079 1.00 0.00 C ATOM 214 CE3 TRP A 15 3.968 -4.513 -1.282 1.00 0.00 C ATOM 215 CZ2 TRP A 15 5.023 -6.492 -2.984 1.00 0.00 C ATOM 216 CZ3 TRP A 15 4.977 -4.188 -2.199 1.00 0.00 C ATOM 217 CH2 TRP A 15 5.508 -5.175 -3.048 1.00 0.00 C ATOM 0 H TRP A 15 1.171 -7.695 1.956 1.00 0.00 H new ATOM 0 HA TRP A 15 2.999 -5.415 1.904 1.00 0.00 H new ATOM 0 HB2 TRP A 15 0.453 -6.157 0.435 1.00 0.00 H new ATOM 0 HB3 TRP A 15 1.338 -4.666 0.178 1.00 0.00 H new ATOM 0 HD1 TRP A 15 1.670 -8.463 -0.419 1.00 0.00 H new ATOM 0 HE1 TRP A 15 3.464 -8.850 -2.228 1.00 0.00 H new ATOM 0 HE3 TRP A 15 3.590 -3.753 -0.614 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 5.434 -7.257 -3.626 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 5.348 -3.175 -2.254 1.00 0.00 H new ATOM 0 HH2 TRP A 15 6.289 -4.921 -3.749 1.00 0.00 H new ATOM 228 N GLU A 16 1.656 -3.647 2.947 1.00 0.00 N ATOM 229 CA GLU A 16 1.119 -2.583 3.771 1.00 0.00 C ATOM 230 C GLU A 16 1.172 -1.281 2.990 1.00 0.00 C ATOM 231 O GLU A 16 2.207 -0.960 2.415 1.00 0.00 O ATOM 232 CB GLU A 16 2.009 -2.425 5.015 1.00 0.00 C ATOM 233 CG GLU A 16 1.615 -3.367 6.155 1.00 0.00 C ATOM 234 CD GLU A 16 0.707 -2.626 7.136 1.00 0.00 C ATOM 235 OE1 GLU A 16 -0.507 -2.501 6.858 1.00 0.00 O ATOM 236 OE2 GLU A 16 1.225 -2.110 8.154 1.00 0.00 O ATOM 0 H GLU A 16 2.484 -3.349 2.431 1.00 0.00 H new ATOM 0 HA GLU A 16 0.094 -2.818 4.056 1.00 0.00 H new ATOM 0 HB2 GLU A 16 3.047 -2.612 4.739 1.00 0.00 H new ATOM 0 HB3 GLU A 16 1.953 -1.395 5.367 1.00 0.00 H new ATOM 0 HG2 GLU A 16 1.101 -4.242 5.757 1.00 0.00 H new ATOM 0 HG3 GLU A 16 2.507 -3.727 6.669 1.00 0.00 H new ATOM 243 N LYS A 17 0.073 -0.531 2.949 1.00 0.00 N ATOM 244 CA LYS A 17 0.007 0.758 2.268 1.00 0.00 C ATOM 245 C LYS A 17 0.476 1.834 3.227 1.00 0.00 C ATOM 246 O LYS A 17 -0.185 2.079 4.243 1.00 0.00 O ATOM 247 CB LYS A 17 -1.413 1.044 1.793 1.00 0.00 C ATOM 248 CG LYS A 17 -1.509 2.358 0.994 1.00 0.00 C ATOM 249 CD LYS A 17 -2.946 2.657 0.546 1.00 0.00 C ATOM 250 CE LYS A 17 -3.700 3.419 1.640 1.00 0.00 C ATOM 251 NZ LYS A 17 -5.155 3.418 1.412 1.00 0.00 N ATOM 0 H LYS A 17 -0.804 -0.804 3.392 1.00 0.00 H new ATOM 0 HA LYS A 17 0.651 0.742 1.389 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -1.759 0.218 1.172 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -2.078 1.096 2.655 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -1.142 3.182 1.606 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -0.862 2.298 0.119 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -2.932 3.245 -0.372 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -3.464 1.725 0.320 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -3.485 2.969 2.609 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -3.340 4.447 1.679 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -5.626 3.944 2.175 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -5.364 3.871 0.499 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -5.504 2.438 1.400 1.00 0.00 H new ATOM 265 N ARG A 18 1.584 2.495 2.927 1.00 0.00 N ATOM 266 CA ARG A 18 2.134 3.554 3.758 1.00 0.00 C ATOM 267 C ARG A 18 2.304 4.799 2.912 1.00 0.00 C ATOM 268 O ARG A 18 2.041 4.810 1.713 1.00 0.00 O ATOM 269 CB ARG A 18 3.484 3.099 4.334 1.00 0.00 C ATOM 270 CG ARG A 18 3.468 1.723 5.020 1.00 0.00 C ATOM 271 CD ARG A 18 2.726 1.824 6.356 1.00 0.00 C ATOM 272 NE ARG A 18 2.779 0.579 7.144 1.00 0.00 N ATOM 273 CZ ARG A 18 3.788 0.189 7.931 1.00 0.00 C ATOM 274 NH1 ARG A 18 4.901 0.909 8.020 1.00 0.00 N ATOM 275 NH2 ARG A 18 3.679 -0.932 8.628 1.00 0.00 N ATOM 0 H ARG A 18 2.133 2.308 2.088 1.00 0.00 H new ATOM 0 HA ARG A 18 1.462 3.776 4.587 1.00 0.00 H new ATOM 0 HB2 ARG A 18 4.217 3.078 3.528 1.00 0.00 H new ATOM 0 HB3 ARG A 18 3.824 3.843 5.054 1.00 0.00 H new ATOM 0 HG2 ARG A 18 2.981 0.990 4.377 1.00 0.00 H new ATOM 0 HG3 ARG A 18 4.488 1.375 5.184 1.00 0.00 H new ATOM 0 HD2 ARG A 18 3.155 2.636 6.942 1.00 0.00 H new ATOM 0 HD3 ARG A 18 1.684 2.083 6.167 1.00 0.00 H new ATOM 0 HE ARG A 18 1.972 -0.042 7.084 1.00 0.00 H new ATOM 0 HH11 ARG A 18 4.994 1.772 7.484 1.00 0.00 H new ATOM 0 HH12 ARG A 18 5.662 0.599 8.624 1.00 0.00 H new ATOM 0 HH21 ARG A 18 2.829 -1.492 8.563 1.00 0.00 H new ATOM 0 HH22 ARG A 18 4.445 -1.235 9.230 1.00 0.00 H new ATOM 289 N MET A 19 2.747 5.870 3.548 1.00 0.00 N ATOM 290 CA MET A 19 3.017 7.144 2.931 1.00 0.00 C ATOM 291 C MET A 19 4.426 7.516 3.357 1.00 0.00 C ATOM 292 O MET A 19 4.800 7.411 4.527 1.00 0.00 O ATOM 293 CB MET A 19 1.976 8.202 3.305 1.00 0.00 C ATOM 294 CG MET A 19 2.302 9.473 2.519 1.00 0.00 C ATOM 295 SD MET A 19 1.077 10.799 2.567 1.00 0.00 S ATOM 296 CE MET A 19 1.357 11.447 4.235 1.00 0.00 C ATOM 0 H MET A 19 2.934 5.869 4.551 1.00 0.00 H new ATOM 0 HA MET A 19 2.948 7.085 1.845 1.00 0.00 H new ATOM 0 HB2 MET A 19 0.972 7.852 3.066 1.00 0.00 H new ATOM 0 HB3 MET A 19 1.999 8.399 4.377 1.00 0.00 H new ATOM 0 HG2 MET A 19 3.246 9.870 2.892 1.00 0.00 H new ATOM 0 HG3 MET A 19 2.462 9.196 1.477 1.00 0.00 H new ATOM 0 HE1 MET A 19 0.675 12.276 4.422 1.00 0.00 H new ATOM 0 HE2 MET A 19 1.179 10.659 4.966 1.00 0.00 H new ATOM 0 HE3 MET A 19 2.386 11.797 4.322 1.00 0.00 H new ATOM 306 N GLU A 20 5.238 7.894 2.388 1.00 0.00 N ATOM 307 CA GLU A 20 6.612 8.297 2.579 1.00 0.00 C ATOM 308 C GLU A 20 6.630 9.578 3.396 1.00 0.00 C ATOM 309 O GLU A 20 6.094 10.568 2.919 1.00 0.00 O ATOM 310 CB GLU A 20 7.262 8.523 1.216 1.00 0.00 C ATOM 311 CG GLU A 20 7.418 7.223 0.425 1.00 0.00 C ATOM 312 CD GLU A 20 8.518 7.251 -0.642 1.00 0.00 C ATOM 313 OE1 GLU A 20 8.834 8.344 -1.173 1.00 0.00 O ATOM 314 OE2 GLU A 20 9.083 6.182 -0.957 1.00 0.00 O ATOM 0 H GLU A 20 4.945 7.929 1.412 1.00 0.00 H new ATOM 0 HA GLU A 20 7.170 7.524 3.108 1.00 0.00 H new ATOM 0 HB2 GLU A 20 6.659 9.226 0.641 1.00 0.00 H new ATOM 0 HB3 GLU A 20 8.241 8.981 1.354 1.00 0.00 H new ATOM 0 HG2 GLU A 20 7.628 6.412 1.123 1.00 0.00 H new ATOM 0 HG3 GLU A 20 6.469 6.991 -0.057 1.00 0.00 H new ATOM 321 N ARG A 21 7.146 9.600 4.632 1.00 0.00 N ATOM 322 CA ARG A 21 7.178 10.868 5.374 1.00 0.00 C ATOM 323 C ARG A 21 8.181 11.832 4.722 1.00 0.00 C ATOM 324 O ARG A 21 8.124 13.034 4.971 1.00 0.00 O ATOM 325 CB ARG A 21 7.432 10.661 6.876 1.00 0.00 C ATOM 326 CG ARG A 21 8.847 10.175 7.230 1.00 0.00 C ATOM 327 CD ARG A 21 9.073 10.227 8.744 1.00 0.00 C ATOM 328 NE ARG A 21 8.367 9.154 9.470 1.00 0.00 N ATOM 329 CZ ARG A 21 8.918 8.290 10.334 1.00 0.00 C ATOM 330 NH1 ARG A 21 10.231 8.255 10.518 1.00 0.00 N ATOM 331 NH2 ARG A 21 8.158 7.492 11.078 1.00 0.00 N ATOM 0 H ARG A 21 7.531 8.793 5.123 1.00 0.00 H new ATOM 0 HA ARG A 21 6.191 11.327 5.315 1.00 0.00 H new ATOM 0 HB2 ARG A 21 7.246 11.601 7.395 1.00 0.00 H new ATOM 0 HB3 ARG A 21 6.709 9.939 7.256 1.00 0.00 H new ATOM 0 HG2 ARG A 21 8.987 9.155 6.871 1.00 0.00 H new ATOM 0 HG3 ARG A 21 9.587 10.796 6.725 1.00 0.00 H new ATOM 0 HD2 ARG A 21 10.141 10.155 8.949 1.00 0.00 H new ATOM 0 HD3 ARG A 21 8.741 11.194 9.122 1.00 0.00 H new ATOM 0 HE ARG A 21 7.366 9.061 9.298 1.00 0.00 H new ATOM 0 HH11 ARG A 21 10.836 8.891 9.999 1.00 0.00 H new ATOM 0 HH12 ARG A 21 10.636 7.592 11.179 1.00 0.00 H new ATOM 0 HH21 ARG A 21 7.142 7.533 10.995 1.00 0.00 H new ATOM 0 HH22 ARG A 21 8.591 6.839 11.731 1.00 0.00 H new ATOM 345 N SER A 22 9.045 11.308 3.853 1.00 0.00 N ATOM 346 CA SER A 22 10.077 11.985 3.098 1.00 0.00 C ATOM 347 C SER A 22 9.480 13.127 2.271 1.00 0.00 C ATOM 348 O SER A 22 9.985 14.244 2.339 1.00 0.00 O ATOM 349 CB SER A 22 10.756 10.922 2.231 1.00 0.00 C ATOM 350 OG SER A 22 11.021 9.751 2.997 1.00 0.00 O ATOM 0 H SER A 22 9.032 10.309 3.648 1.00 0.00 H new ATOM 0 HA SER A 22 10.814 12.451 3.752 1.00 0.00 H new ATOM 0 HB2 SER A 22 10.118 10.673 1.383 1.00 0.00 H new ATOM 0 HB3 SER A 22 11.687 11.316 1.824 1.00 0.00 H new ATOM 0 HG SER A 22 11.454 9.080 2.429 1.00 0.00 H new ATOM 356 N SER A 23 8.426 12.863 1.489 1.00 0.00 N ATOM 357 CA SER A 23 7.744 13.874 0.678 1.00 0.00 C ATOM 358 C SER A 23 6.222 13.770 0.771 1.00 0.00 C ATOM 359 O SER A 23 5.526 14.739 0.459 1.00 0.00 O ATOM 360 CB SER A 23 8.215 13.840 -0.772 1.00 0.00 C ATOM 361 OG SER A 23 9.631 13.946 -0.819 1.00 0.00 O ATOM 0 H SER A 23 8.020 11.931 1.402 1.00 0.00 H new ATOM 0 HA SER A 23 8.019 14.843 1.095 1.00 0.00 H new ATOM 0 HB2 SER A 23 7.894 12.913 -1.247 1.00 0.00 H new ATOM 0 HB3 SER A 23 7.761 14.658 -1.331 1.00 0.00 H new ATOM 0 HG SER A 23 9.930 13.922 -1.752 1.00 0.00 H new ATOM 367 N GLY A 24 5.685 12.645 1.237 1.00 0.00 N ATOM 368 CA GLY A 24 4.260 12.426 1.390 1.00 0.00 C ATOM 369 C GLY A 24 3.701 11.692 0.197 1.00 0.00 C ATOM 370 O GLY A 24 2.680 12.128 -0.326 1.00 0.00 O ATOM 0 H GLY A 24 6.248 11.844 1.524 1.00 0.00 H new ATOM 0 HA2 GLY A 24 4.071 11.852 2.297 1.00 0.00 H new ATOM 0 HA3 GLY A 24 3.751 13.383 1.506 1.00 0.00 H new ATOM 374 N ARG A 25 4.339 10.608 -0.262 1.00 0.00 N ATOM 375 CA ARG A 25 3.827 9.892 -1.420 1.00 0.00 C ATOM 376 C ARG A 25 3.341 8.541 -0.947 1.00 0.00 C ATOM 377 O ARG A 25 4.037 7.882 -0.177 1.00 0.00 O ATOM 378 CB ARG A 25 4.909 9.828 -2.500 1.00 0.00 C ATOM 379 CG ARG A 25 4.290 9.562 -3.884 1.00 0.00 C ATOM 380 CD ARG A 25 3.635 10.819 -4.472 1.00 0.00 C ATOM 381 NE ARG A 25 2.971 10.540 -5.754 1.00 0.00 N ATOM 382 CZ ARG A 25 2.634 11.447 -6.680 1.00 0.00 C ATOM 383 NH1 ARG A 25 2.925 12.736 -6.532 1.00 0.00 N ATOM 384 NH2 ARG A 25 1.975 11.056 -7.767 1.00 0.00 N ATOM 0 H ARG A 25 5.190 10.220 0.144 1.00 0.00 H new ATOM 0 HA ARG A 25 2.981 10.400 -1.882 1.00 0.00 H new ATOM 0 HB2 ARG A 25 5.464 10.766 -2.520 1.00 0.00 H new ATOM 0 HB3 ARG A 25 5.623 9.040 -2.259 1.00 0.00 H new ATOM 0 HG2 ARG A 25 5.063 9.204 -4.564 1.00 0.00 H new ATOM 0 HG3 ARG A 25 3.546 8.770 -3.802 1.00 0.00 H new ATOM 0 HD2 ARG A 25 2.907 11.214 -3.764 1.00 0.00 H new ATOM 0 HD3 ARG A 25 4.392 11.590 -4.615 1.00 0.00 H new ATOM 0 HE ARG A 25 2.746 9.566 -5.957 1.00 0.00 H new ATOM 0 HH11 ARG A 25 3.417 13.055 -5.697 1.00 0.00 H new ATOM 0 HH12 ARG A 25 2.656 13.406 -7.253 1.00 0.00 H new ATOM 0 HH21 ARG A 25 1.731 10.073 -7.889 1.00 0.00 H new ATOM 0 HH22 ARG A 25 1.714 11.739 -8.478 1.00 0.00 H new ATOM 398 N VAL A 26 2.108 8.194 -1.286 1.00 0.00 N ATOM 399 CA VAL A 26 1.521 6.917 -0.885 1.00 0.00 C ATOM 400 C VAL A 26 2.180 5.834 -1.736 1.00 0.00 C ATOM 401 O VAL A 26 2.471 6.063 -2.914 1.00 0.00 O ATOM 402 CB VAL A 26 -0.017 6.933 -0.978 1.00 0.00 C ATOM 403 CG1 VAL A 26 -0.613 5.664 -0.342 1.00 0.00 C ATOM 404 CG2 VAL A 26 -0.580 8.150 -0.224 1.00 0.00 C ATOM 0 H VAL A 26 1.488 8.782 -1.842 1.00 0.00 H new ATOM 0 HA VAL A 26 1.716 6.711 0.167 1.00 0.00 H new ATOM 0 HB VAL A 26 -0.285 6.981 -2.033 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -1.700 5.695 -0.418 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -0.238 4.784 -0.865 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -0.324 5.613 0.708 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -1.668 8.152 -0.296 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -0.286 8.097 0.824 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -0.186 9.066 -0.665 1.00 0.00 H new ATOM 414 N TYR A 27 2.443 4.679 -1.128 1.00 0.00 N ATOM 415 CA TYR A 27 3.085 3.534 -1.748 1.00 0.00 C ATOM 416 C TYR A 27 2.688 2.271 -0.986 1.00 0.00 C ATOM 417 O TYR A 27 1.891 2.333 -0.045 1.00 0.00 O ATOM 418 CB TYR A 27 4.614 3.746 -1.740 1.00 0.00 C ATOM 419 CG TYR A 27 5.312 3.603 -0.396 1.00 0.00 C ATOM 420 CD1 TYR A 27 5.133 4.563 0.618 1.00 0.00 C ATOM 421 CD2 TYR A 27 6.161 2.508 -0.165 1.00 0.00 C ATOM 422 CE1 TYR A 27 5.792 4.434 1.853 1.00 0.00 C ATOM 423 CE2 TYR A 27 6.804 2.358 1.075 1.00 0.00 C ATOM 424 CZ TYR A 27 6.646 3.333 2.085 1.00 0.00 C ATOM 425 OH TYR A 27 7.284 3.173 3.276 1.00 0.00 O ATOM 0 H TYR A 27 2.203 4.514 -0.150 1.00 0.00 H new ATOM 0 HA TYR A 27 2.764 3.424 -2.784 1.00 0.00 H new ATOM 0 HB2 TYR A 27 5.061 3.034 -2.434 1.00 0.00 H new ATOM 0 HB3 TYR A 27 4.822 4.743 -2.128 1.00 0.00 H new ATOM 0 HD1 TYR A 27 4.482 5.408 0.445 1.00 0.00 H new ATOM 0 HD2 TYR A 27 6.320 1.778 -0.945 1.00 0.00 H new ATOM 0 HE1 TYR A 27 5.645 5.176 2.624 1.00 0.00 H new ATOM 0 HE2 TYR A 27 7.423 1.492 1.257 1.00 0.00 H new ATOM 0 HH TYR A 27 7.827 2.358 3.249 1.00 0.00 H new ATOM 435 N TYR A 28 3.225 1.128 -1.408 1.00 0.00 N ATOM 436 CA TYR A 28 2.993 -0.171 -0.797 1.00 0.00 C ATOM 437 C TYR A 28 4.348 -0.720 -0.361 1.00 0.00 C ATOM 438 O TYR A 28 5.353 -0.519 -1.040 1.00 0.00 O ATOM 439 CB TYR A 28 2.273 -1.087 -1.783 1.00 0.00 C ATOM 440 CG TYR A 28 1.000 -0.469 -2.333 1.00 0.00 C ATOM 441 CD1 TYR A 28 -0.045 -0.131 -1.456 1.00 0.00 C ATOM 442 CD2 TYR A 28 0.867 -0.193 -3.705 1.00 0.00 C ATOM 443 CE1 TYR A 28 -1.241 0.417 -1.950 1.00 0.00 C ATOM 444 CE2 TYR A 28 -0.329 0.351 -4.208 1.00 0.00 C ATOM 445 CZ TYR A 28 -1.401 0.632 -3.336 1.00 0.00 C ATOM 446 OH TYR A 28 -2.589 1.068 -3.832 1.00 0.00 O ATOM 0 H TYR A 28 3.853 1.083 -2.210 1.00 0.00 H new ATOM 0 HA TYR A 28 2.347 -0.096 0.078 1.00 0.00 H new ATOM 0 HB2 TYR A 28 2.944 -1.324 -2.609 1.00 0.00 H new ATOM 0 HB3 TYR A 28 2.031 -2.028 -1.289 1.00 0.00 H new ATOM 0 HD1 TYR A 28 0.072 -0.294 -0.395 1.00 0.00 H new ATOM 0 HD2 TYR A 28 1.687 -0.400 -4.376 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -2.039 0.674 -1.269 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -0.426 0.554 -5.264 1.00 0.00 H new ATOM 0 HH TYR A 28 -2.522 1.163 -4.805 1.00 0.00 H new ATOM 456 N PHE A 29 4.404 -1.437 0.756 1.00 0.00 N ATOM 457 CA PHE A 29 5.612 -2.003 1.335 1.00 0.00 C ATOM 458 C PHE A 29 5.347 -3.431 1.777 1.00 0.00 C ATOM 459 O PHE A 29 4.377 -3.670 2.484 1.00 0.00 O ATOM 460 CB PHE A 29 6.032 -1.148 2.537 1.00 0.00 C ATOM 461 CG PHE A 29 7.323 -1.617 3.170 1.00 0.00 C ATOM 462 CD1 PHE A 29 7.308 -2.660 4.114 1.00 0.00 C ATOM 463 CD2 PHE A 29 8.546 -1.035 2.792 1.00 0.00 C ATOM 464 CE1 PHE A 29 8.510 -3.110 4.679 1.00 0.00 C ATOM 465 CE2 PHE A 29 9.745 -1.477 3.367 1.00 0.00 C ATOM 466 CZ PHE A 29 9.721 -2.509 4.315 1.00 0.00 C ATOM 0 H PHE A 29 3.571 -1.648 1.305 1.00 0.00 H new ATOM 0 HA PHE A 29 6.412 -2.010 0.595 1.00 0.00 H new ATOM 0 HB2 PHE A 29 6.145 -0.112 2.218 1.00 0.00 H new ATOM 0 HB3 PHE A 29 5.239 -1.166 3.285 1.00 0.00 H new ATOM 0 HD1 PHE A 29 6.372 -3.114 4.403 1.00 0.00 H new ATOM 0 HD2 PHE A 29 8.561 -0.245 2.056 1.00 0.00 H new ATOM 0 HE1 PHE A 29 8.502 -3.919 5.394 1.00 0.00 H new ATOM 0 HE2 PHE A 29 10.683 -1.025 3.081 1.00 0.00 H new ATOM 0 HZ PHE A 29 10.643 -2.843 4.768 1.00 0.00 H new ATOM 476 N ASN A 30 6.173 -4.373 1.341 1.00 0.00 N ATOM 477 CA ASN A 30 6.074 -5.791 1.679 1.00 0.00 C ATOM 478 C ASN A 30 6.968 -6.092 2.869 1.00 0.00 C ATOM 479 O ASN A 30 8.186 -6.173 2.704 1.00 0.00 O ATOM 480 CB ASN A 30 6.482 -6.676 0.502 1.00 0.00 C ATOM 481 CG ASN A 30 6.013 -8.115 0.669 1.00 0.00 C ATOM 482 OD1 ASN A 30 5.515 -8.506 1.722 1.00 0.00 O ATOM 483 ND2 ASN A 30 6.151 -8.935 -0.361 1.00 0.00 N ATOM 0 H ASN A 30 6.957 -4.167 0.722 1.00 0.00 H new ATOM 0 HA ASN A 30 5.034 -6.008 1.924 1.00 0.00 H new ATOM 0 HB2 ASN A 30 6.067 -6.266 -0.419 1.00 0.00 H new ATOM 0 HB3 ASN A 30 7.567 -6.660 0.398 1.00 0.00 H new ATOM 0 HD21 ASN A 30 5.842 -9.904 -0.286 1.00 0.00 H new ATOM 0 HD22 ASN A 30 6.566 -8.598 -1.229 1.00 0.00 H new ATOM 490 N HIS A 31 6.416 -6.235 4.072 1.00 0.00 N ATOM 491 CA HIS A 31 7.220 -6.511 5.255 1.00 0.00 C ATOM 492 C HIS A 31 7.796 -7.928 5.244 1.00 0.00 C ATOM 493 O HIS A 31 8.668 -8.238 6.055 1.00 0.00 O ATOM 494 CB HIS A 31 6.409 -6.212 6.521 1.00 0.00 C ATOM 495 CG HIS A 31 5.402 -7.278 6.851 1.00 0.00 C ATOM 496 ND1 HIS A 31 5.690 -8.463 7.481 1.00 0.00 N ATOM 497 CD2 HIS A 31 4.062 -7.269 6.576 1.00 0.00 C ATOM 498 CE1 HIS A 31 4.559 -9.166 7.564 1.00 0.00 C ATOM 499 NE2 HIS A 31 3.535 -8.482 7.034 1.00 0.00 N ATOM 0 H HIS A 31 5.414 -6.164 4.251 1.00 0.00 H new ATOM 0 HA HIS A 31 8.084 -5.846 5.247 1.00 0.00 H new ATOM 0 HB2 HIS A 31 7.092 -6.095 7.362 1.00 0.00 H new ATOM 0 HB3 HIS A 31 5.892 -5.261 6.396 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.513 -6.473 6.095 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.479 -10.151 7.999 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.563 -8.786 6.976 1.00 0.00 H new ATOM 507 N ILE A 32 7.340 -8.793 4.332 1.00 0.00 N ATOM 508 CA ILE A 32 7.834 -10.158 4.247 1.00 0.00 C ATOM 509 C ILE A 32 9.266 -10.156 3.748 1.00 0.00 C ATOM 510 O ILE A 32 10.085 -10.904 4.282 1.00 0.00 O ATOM 511 CB ILE A 32 6.928 -11.032 3.342 1.00 0.00 C ATOM 512 CG1 ILE A 32 5.590 -11.237 4.081 1.00 0.00 C ATOM 513 CG2 ILE A 32 7.590 -12.368 2.949 1.00 0.00 C ATOM 514 CD1 ILE A 32 4.591 -12.170 3.383 1.00 0.00 C ATOM 0 H ILE A 32 6.625 -8.563 3.641 1.00 0.00 H new ATOM 0 HA ILE A 32 7.810 -10.597 5.244 1.00 0.00 H new ATOM 0 HB ILE A 32 6.757 -10.521 2.394 1.00 0.00 H new ATOM 0 HG12 ILE A 32 5.800 -11.634 5.074 1.00 0.00 H new ATOM 0 HG13 ILE A 32 5.118 -10.264 4.220 1.00 0.00 H new ATOM 0 HG21 ILE A 32 6.910 -12.938 2.316 1.00 0.00 H new ATOM 0 HG22 ILE A 32 8.513 -12.170 2.405 1.00 0.00 H new ATOM 0 HG23 ILE A 32 7.815 -12.941 3.848 1.00 0.00 H new ATOM 0 HD11 ILE A 32 3.684 -12.247 3.983 1.00 0.00 H new ATOM 0 HD12 ILE A 32 4.343 -11.768 2.401 1.00 0.00 H new ATOM 0 HD13 ILE A 32 5.035 -13.159 3.269 1.00 0.00 H new ATOM 526 N THR A 33 9.580 -9.325 2.753 1.00 0.00 N ATOM 527 CA THR A 33 10.927 -9.312 2.194 1.00 0.00 C ATOM 528 C THR A 33 11.576 -7.926 2.229 1.00 0.00 C ATOM 529 O THR A 33 12.742 -7.794 1.853 1.00 0.00 O ATOM 530 CB THR A 33 10.781 -9.982 0.813 1.00 0.00 C ATOM 531 OG1 THR A 33 11.968 -10.541 0.301 1.00 0.00 O ATOM 532 CG2 THR A 33 10.179 -9.048 -0.233 1.00 0.00 C ATOM 0 H THR A 33 8.931 -8.664 2.326 1.00 0.00 H new ATOM 0 HA THR A 33 11.648 -9.873 2.788 1.00 0.00 H new ATOM 0 HB THR A 33 10.093 -10.805 1.007 1.00 0.00 H new ATOM 0 HG1 THR A 33 11.789 -10.945 -0.573 1.00 0.00 H new ATOM 0 HG21 THR A 33 10.099 -9.572 -1.186 1.00 0.00 H new ATOM 0 HG22 THR A 33 9.188 -8.730 0.090 1.00 0.00 H new ATOM 0 HG23 THR A 33 10.819 -8.174 -0.352 1.00 0.00 H new ATOM 540 N ASN A 34 10.858 -6.916 2.742 1.00 0.00 N ATOM 541 CA ASN A 34 11.276 -5.506 2.831 1.00 0.00 C ATOM 542 C ASN A 34 11.161 -4.850 1.440 1.00 0.00 C ATOM 543 O ASN A 34 11.902 -3.922 1.103 1.00 0.00 O ATOM 544 CB ASN A 34 12.670 -5.357 3.475 1.00 0.00 C ATOM 545 CG ASN A 34 12.955 -3.984 4.079 1.00 0.00 C ATOM 546 OD1 ASN A 34 12.853 -2.939 3.446 1.00 0.00 O ATOM 547 ND2 ASN A 34 13.349 -3.945 5.333 1.00 0.00 N ATOM 0 H ASN A 34 9.925 -7.066 3.125 1.00 0.00 H new ATOM 0 HA ASN A 34 10.605 -4.970 3.502 1.00 0.00 H new ATOM 0 HB2 ASN A 34 12.776 -6.110 4.256 1.00 0.00 H new ATOM 0 HB3 ASN A 34 13.427 -5.570 2.721 1.00 0.00 H new ATOM 0 HD21 ASN A 34 13.567 -3.050 5.772 1.00 0.00 H new ATOM 0 HD22 ASN A 34 13.437 -4.810 5.867 1.00 0.00 H new ATOM 554 N ALA A 35 10.327 -5.417 0.559 1.00 0.00 N ATOM 555 CA ALA A 35 10.122 -4.873 -0.779 1.00 0.00 C ATOM 556 C ALA A 35 9.104 -3.748 -0.672 1.00 0.00 C ATOM 557 O ALA A 35 8.552 -3.477 0.391 1.00 0.00 O ATOM 558 CB ALA A 35 9.668 -5.944 -1.787 1.00 0.00 C ATOM 0 H ALA A 35 9.783 -6.257 0.756 1.00 0.00 H new ATOM 0 HA ALA A 35 11.070 -4.494 -1.162 1.00 0.00 H new ATOM 0 HB1 ALA A 35 9.530 -5.486 -2.767 1.00 0.00 H new ATOM 0 HB2 ALA A 35 10.426 -6.724 -1.855 1.00 0.00 H new ATOM 0 HB3 ALA A 35 8.726 -6.381 -1.455 1.00 0.00 H new ATOM 564 N SER A 36 8.833 -3.088 -1.782 1.00 0.00 N ATOM 565 CA SER A 36 7.889 -2.014 -1.900 1.00 0.00 C ATOM 566 C SER A 36 7.520 -1.827 -3.362 1.00 0.00 C ATOM 567 O SER A 36 8.222 -2.326 -4.248 1.00 0.00 O ATOM 568 CB SER A 36 8.534 -0.774 -1.296 1.00 0.00 C ATOM 569 OG SER A 36 9.645 -0.291 -2.028 1.00 0.00 O ATOM 0 H SER A 36 9.294 -3.304 -2.666 1.00 0.00 H new ATOM 0 HA SER A 36 6.962 -2.223 -1.366 1.00 0.00 H new ATOM 0 HB2 SER A 36 7.786 0.016 -1.227 1.00 0.00 H new ATOM 0 HB3 SER A 36 8.853 -1.001 -0.279 1.00 0.00 H new ATOM 0 HG SER A 36 10.007 0.505 -1.586 1.00 0.00 H new ATOM 575 N GLN A 37 6.392 -1.177 -3.625 1.00 0.00 N ATOM 576 CA GLN A 37 5.939 -0.881 -4.966 1.00 0.00 C ATOM 577 C GLN A 37 4.885 0.220 -4.886 1.00 0.00 C ATOM 578 O GLN A 37 4.385 0.542 -3.815 1.00 0.00 O ATOM 579 CB GLN A 37 5.414 -2.133 -5.707 1.00 0.00 C ATOM 580 CG GLN A 37 6.257 -2.479 -6.948 1.00 0.00 C ATOM 581 CD GLN A 37 6.313 -1.341 -7.964 1.00 0.00 C ATOM 582 OE1 GLN A 37 5.278 -0.789 -8.339 1.00 0.00 O ATOM 583 NE2 GLN A 37 7.497 -0.934 -8.389 1.00 0.00 N ATOM 0 H GLN A 37 5.762 -0.839 -2.897 1.00 0.00 H new ATOM 0 HA GLN A 37 6.786 -0.535 -5.558 1.00 0.00 H new ATOM 0 HB2 GLN A 37 5.413 -2.982 -5.024 1.00 0.00 H new ATOM 0 HB3 GLN A 37 4.380 -1.966 -6.009 1.00 0.00 H new ATOM 0 HG2 GLN A 37 7.270 -2.729 -6.634 1.00 0.00 H new ATOM 0 HG3 GLN A 37 5.843 -3.367 -7.426 1.00 0.00 H new ATOM 0 HE21 GLN A 37 8.343 -1.404 -8.067 1.00 0.00 H new ATOM 0 HE22 GLN A 37 7.564 -0.150 -9.038 1.00 0.00 H new ATOM 592 N TRP A 38 4.570 0.820 -6.020 1.00 0.00 N ATOM 593 CA TRP A 38 3.596 1.888 -6.194 1.00 0.00 C ATOM 594 C TRP A 38 2.331 1.332 -6.850 1.00 0.00 C ATOM 595 O TRP A 38 1.232 1.845 -6.632 1.00 0.00 O ATOM 596 CB TRP A 38 4.267 3.003 -6.992 1.00 0.00 C ATOM 597 CG TRP A 38 5.594 3.416 -6.432 1.00 0.00 C ATOM 598 CD1 TRP A 38 6.770 2.783 -6.639 1.00 0.00 C ATOM 599 CD2 TRP A 38 5.878 4.480 -5.484 1.00 0.00 C ATOM 600 NE1 TRP A 38 7.757 3.376 -5.880 1.00 0.00 N ATOM 601 CE2 TRP A 38 7.266 4.438 -5.155 1.00 0.00 C ATOM 602 CE3 TRP A 38 5.087 5.456 -4.846 1.00 0.00 C ATOM 603 CZ2 TRP A 38 7.848 5.337 -4.250 1.00 0.00 C ATOM 604 CZ3 TRP A 38 5.662 6.356 -3.936 1.00 0.00 C ATOM 605 CH2 TRP A 38 7.033 6.306 -3.646 1.00 0.00 C ATOM 0 H TRP A 38 5.014 0.560 -6.900 1.00 0.00 H new ATOM 0 HA TRP A 38 3.274 2.308 -5.241 1.00 0.00 H new ATOM 0 HB2 TRP A 38 4.402 2.673 -8.022 1.00 0.00 H new ATOM 0 HB3 TRP A 38 3.606 3.869 -7.019 1.00 0.00 H new ATOM 0 HD1 TRP A 38 6.915 1.940 -7.299 1.00 0.00 H new ATOM 0 HE1 TRP A 38 8.729 3.067 -5.859 1.00 0.00 H new ATOM 0 HE3 TRP A 38 4.030 5.512 -5.059 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 8.902 5.285 -4.022 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 5.041 7.096 -3.453 1.00 0.00 H new ATOM 0 HH2 TRP A 38 7.463 7.016 -2.955 1.00 0.00 H new ATOM 616 N GLU A 39 2.494 0.295 -7.675 1.00 0.00 N ATOM 617 CA GLU A 39 1.403 -0.397 -8.350 1.00 0.00 C ATOM 618 C GLU A 39 0.826 -1.373 -7.318 1.00 0.00 C ATOM 619 O GLU A 39 1.549 -1.796 -6.410 1.00 0.00 O ATOM 620 CB GLU A 39 1.927 -1.140 -9.584 1.00 0.00 C ATOM 621 CG GLU A 39 2.646 -0.186 -10.553 1.00 0.00 C ATOM 622 CD GLU A 39 3.009 -0.850 -11.877 1.00 0.00 C ATOM 623 OE1 GLU A 39 3.474 -2.017 -11.858 1.00 0.00 O ATOM 624 OE2 GLU A 39 2.869 -0.170 -12.920 1.00 0.00 O ATOM 0 H GLU A 39 3.411 -0.093 -7.895 1.00 0.00 H new ATOM 0 HA GLU A 39 0.639 0.295 -8.704 1.00 0.00 H new ATOM 0 HB2 GLU A 39 2.612 -1.928 -9.272 1.00 0.00 H new ATOM 0 HB3 GLU A 39 1.097 -1.625 -10.098 1.00 0.00 H new ATOM 0 HG2 GLU A 39 2.008 0.676 -10.747 1.00 0.00 H new ATOM 0 HG3 GLU A 39 3.553 0.189 -10.080 1.00 0.00 H new ATOM 631 N ARG A 40 -0.456 -1.736 -7.418 1.00 0.00 N ATOM 632 CA ARG A 40 -1.062 -2.643 -6.448 1.00 0.00 C ATOM 633 C ARG A 40 -0.414 -4.027 -6.524 1.00 0.00 C ATOM 634 O ARG A 40 -0.486 -4.669 -7.577 1.00 0.00 O ATOM 635 CB ARG A 40 -2.581 -2.740 -6.627 1.00 0.00 C ATOM 636 CG ARG A 40 -3.279 -1.469 -6.123 1.00 0.00 C ATOM 637 CD ARG A 40 -4.723 -1.356 -6.630 1.00 0.00 C ATOM 638 NE ARG A 40 -5.651 -2.174 -5.831 1.00 0.00 N ATOM 639 CZ ARG A 40 -5.959 -3.459 -6.026 1.00 0.00 C ATOM 640 NH1 ARG A 40 -5.541 -4.128 -7.090 1.00 0.00 N ATOM 641 NH2 ARG A 40 -6.682 -4.111 -5.132 1.00 0.00 N ATOM 0 H ARG A 40 -1.086 -1.418 -8.154 1.00 0.00 H new ATOM 0 HA ARG A 40 -0.880 -2.229 -5.456 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -2.817 -2.895 -7.680 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -2.960 -3.606 -6.084 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -3.278 -1.465 -5.033 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -2.714 -0.595 -6.446 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -5.038 -0.313 -6.598 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -4.767 -1.671 -7.673 1.00 0.00 H new ATOM 0 HE ARG A 40 -6.107 -1.710 -5.045 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -4.965 -3.662 -7.792 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -5.795 -5.109 -7.208 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -7.006 -3.633 -4.291 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -6.916 -5.092 -5.283 1.00 0.00 H new ATOM 655 N PRO A 41 0.201 -4.508 -5.433 1.00 0.00 N ATOM 656 CA PRO A 41 0.831 -5.814 -5.386 1.00 0.00 C ATOM 657 C PRO A 41 -0.207 -6.938 -5.435 1.00 0.00 C ATOM 658 O PRO A 41 -1.423 -6.712 -5.418 1.00 0.00 O ATOM 659 CB PRO A 41 1.621 -5.841 -4.080 1.00 0.00 C ATOM 660 CG PRO A 41 0.885 -4.853 -3.188 1.00 0.00 C ATOM 661 CD PRO A 41 0.345 -3.824 -4.163 1.00 0.00 C ATOM 0 HA PRO A 41 1.479 -5.975 -6.248 1.00 0.00 H new ATOM 0 HB2 PRO A 41 1.637 -6.839 -3.643 1.00 0.00 H new ATOM 0 HB3 PRO A 41 2.658 -5.544 -4.234 1.00 0.00 H new ATOM 0 HG2 PRO A 41 0.083 -5.337 -2.631 1.00 0.00 H new ATOM 0 HG3 PRO A 41 1.553 -4.399 -2.456 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -0.612 -3.430 -3.822 1.00 0.00 H new ATOM 0 HD3 PRO A 41 1.025 -2.977 -4.252 1.00 0.00 H new ATOM 669 N SER A 42 0.304 -8.163 -5.488 1.00 0.00 N ATOM 670 CA SER A 42 -0.405 -9.424 -5.547 1.00 0.00 C ATOM 671 C SER A 42 0.479 -10.460 -4.839 1.00 0.00 C ATOM 672 O SER A 42 1.189 -11.237 -5.482 1.00 0.00 O ATOM 673 CB SER A 42 -0.704 -9.744 -7.021 1.00 0.00 C ATOM 674 OG SER A 42 -1.532 -10.875 -7.171 1.00 0.00 O ATOM 0 H SER A 42 1.314 -8.305 -5.491 1.00 0.00 H new ATOM 0 HA SER A 42 -1.370 -9.411 -5.041 1.00 0.00 H new ATOM 0 HB2 SER A 42 -1.183 -8.883 -7.486 1.00 0.00 H new ATOM 0 HB3 SER A 42 0.234 -9.912 -7.550 1.00 0.00 H new ATOM 0 HG SER A 42 -1.695 -11.037 -8.124 1.00 0.00 H new