USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 191 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 13 SER OG : rot 180:sc= -0.203 USER MOD Single : A 14 SER OG : rot -152:sc= 0.0631 USER MOD Single : A 16 SER OG : rot 58:sc= 1.16 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 CYS SG : rot 25:sc= 0.0179 USER MOD Single : A 23 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 27 SER OG : rot 39:sc= 1.19 USER MOD Single : A 33 HIS : no HD1:sc= -1.88 K(o=-1.9,f=-0.88) USER MOD Single : A 34 SER OG : rot 138:sc= 1.64 USER MOD ----------------------------------------------------------------- ATOM 149 N GLY A 12 -10.145 0.564 0.070 1.00 0.00 N ATOM 150 CA GLY A 12 -8.915 1.106 0.614 1.00 0.00 C ATOM 151 C GLY A 12 -7.894 0.031 0.929 1.00 0.00 C ATOM 152 O GLY A 12 -7.456 -0.104 2.072 1.00 0.00 O ATOM 0 HA2 GLY A 12 -8.487 1.811 -0.098 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -9.139 1.666 1.522 1.00 0.00 H new ATOM 156 N SER A 13 -7.515 -0.738 -0.086 1.00 0.00 N ATOM 157 CA SER A 13 -6.539 -1.807 0.089 1.00 0.00 C ATOM 158 C SER A 13 -5.758 -2.045 -1.199 1.00 0.00 C ATOM 159 O SER A 13 -6.324 -2.032 -2.291 1.00 0.00 O ATOM 160 CB SER A 13 -7.236 -3.097 0.525 1.00 0.00 C ATOM 161 OG SER A 13 -6.311 -4.167 0.629 1.00 0.00 O ATOM 0 H SER A 13 -7.869 -0.641 -1.038 1.00 0.00 H new ATOM 0 HA SER A 13 -5.838 -1.503 0.866 1.00 0.00 H new ATOM 0 HB2 SER A 13 -7.727 -2.942 1.486 1.00 0.00 H new ATOM 0 HB3 SER A 13 -8.015 -3.354 -0.193 1.00 0.00 H new ATOM 0 HG SER A 13 -6.781 -4.979 0.911 1.00 0.00 H new ATOM 167 N SER A 14 -4.453 -2.257 -1.061 1.00 0.00 N ATOM 168 CA SER A 14 -3.593 -2.492 -2.207 1.00 0.00 C ATOM 169 C SER A 14 -3.459 -3.984 -2.501 1.00 0.00 C ATOM 170 O SER A 14 -4.011 -4.821 -1.787 1.00 0.00 O ATOM 171 CB SER A 14 -2.211 -1.881 -1.968 1.00 0.00 C ATOM 172 OG SER A 14 -1.407 -2.730 -1.169 1.00 0.00 O ATOM 0 H SER A 14 -3.970 -2.270 -0.163 1.00 0.00 H new ATOM 0 HA SER A 14 -4.051 -2.014 -3.073 1.00 0.00 H new ATOM 0 HB2 SER A 14 -1.719 -1.704 -2.924 1.00 0.00 H new ATOM 0 HB3 SER A 14 -2.318 -0.912 -1.480 1.00 0.00 H new ATOM 0 HG SER A 14 -0.759 -2.191 -0.669 1.00 0.00 H new ATOM 178 N TRP A 15 -2.717 -4.306 -3.555 1.00 0.00 N ATOM 179 CA TRP A 15 -2.500 -5.694 -3.950 1.00 0.00 C ATOM 180 C TRP A 15 -1.062 -6.116 -3.652 1.00 0.00 C ATOM 181 O TRP A 15 -0.182 -5.273 -3.480 1.00 0.00 O ATOM 182 CB TRP A 15 -2.818 -5.871 -5.442 1.00 0.00 C ATOM 183 CG TRP A 15 -2.162 -7.064 -6.071 1.00 0.00 C ATOM 184 CD1 TRP A 15 -1.051 -7.063 -6.863 1.00 0.00 C ATOM 185 CD2 TRP A 15 -2.576 -8.432 -5.962 1.00 0.00 C ATOM 186 NE1 TRP A 15 -0.747 -8.344 -7.253 1.00 0.00 N ATOM 187 CE2 TRP A 15 -1.669 -9.202 -6.712 1.00 0.00 C ATOM 188 CE3 TRP A 15 -3.624 -9.080 -5.301 1.00 0.00 C ATOM 189 CZ2 TRP A 15 -1.779 -10.585 -6.821 1.00 0.00 C ATOM 190 CZ3 TRP A 15 -3.732 -10.453 -5.411 1.00 0.00 C ATOM 191 CH2 TRP A 15 -2.814 -11.193 -6.165 1.00 0.00 C ATOM 0 H TRP A 15 -2.254 -3.622 -4.154 1.00 0.00 H new ATOM 0 HA TRP A 15 -3.168 -6.333 -3.373 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -3.898 -5.957 -5.565 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -2.507 -4.974 -5.978 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -0.492 -6.182 -7.143 1.00 0.00 H new ATOM 0 HE1 TRP A 15 0.037 -8.613 -7.848 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -4.336 -8.518 -4.715 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -1.072 -11.158 -7.403 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -4.539 -10.964 -4.906 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -2.925 -12.265 -6.230 1.00 0.00 H new ATOM 202 N SER A 16 -0.829 -7.423 -3.592 1.00 0.00 N ATOM 203 CA SER A 16 0.497 -7.949 -3.316 1.00 0.00 C ATOM 204 C SER A 16 0.750 -9.232 -4.103 1.00 0.00 C ATOM 205 O SER A 16 -0.156 -10.043 -4.294 1.00 0.00 O ATOM 206 CB SER A 16 0.669 -8.209 -1.817 1.00 0.00 C ATOM 207 OG SER A 16 -0.586 -8.270 -1.162 1.00 0.00 O ATOM 0 H SER A 16 -1.545 -8.136 -3.732 1.00 0.00 H new ATOM 0 HA SER A 16 1.227 -7.203 -3.631 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.207 -9.145 -1.667 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.275 -7.418 -1.375 1.00 0.00 H new ATOM 0 HG SER A 16 -1.133 -8.975 -1.567 1.00 0.00 H new ATOM 213 N ALA A 17 1.987 -9.408 -4.555 1.00 0.00 N ATOM 214 CA ALA A 17 2.359 -10.591 -5.321 1.00 0.00 C ATOM 215 C ALA A 17 3.120 -11.595 -4.458 1.00 0.00 C ATOM 216 O ALA A 17 3.229 -12.769 -4.810 1.00 0.00 O ATOM 217 CB ALA A 17 3.194 -10.194 -6.530 1.00 0.00 C ATOM 0 H ALA A 17 2.749 -8.746 -4.404 1.00 0.00 H new ATOM 0 HA ALA A 17 1.443 -11.071 -5.664 1.00 0.00 H new ATOM 0 HB1 ALA A 17 3.465 -11.087 -7.094 1.00 0.00 H new ATOM 0 HB2 ALA A 17 2.616 -9.524 -7.167 1.00 0.00 H new ATOM 0 HB3 ALA A 17 4.099 -9.687 -6.196 1.00 0.00 H new ATOM 223 N ASP A 18 3.647 -11.128 -3.328 1.00 0.00 N ATOM 224 CA ASP A 18 4.398 -11.988 -2.420 1.00 0.00 C ATOM 225 C ASP A 18 3.592 -13.228 -2.043 1.00 0.00 C ATOM 226 O ASP A 18 4.156 -14.296 -1.797 1.00 0.00 O ATOM 227 CB ASP A 18 4.783 -11.215 -1.157 1.00 0.00 C ATOM 228 CG ASP A 18 5.906 -10.226 -1.404 1.00 0.00 C ATOM 229 OD1 ASP A 18 5.928 -9.613 -2.492 1.00 0.00 O ATOM 230 OD2 ASP A 18 6.762 -10.063 -0.509 1.00 0.00 O ATOM 0 H ASP A 18 3.567 -10.159 -3.021 1.00 0.00 H new ATOM 0 HA ASP A 18 5.303 -12.311 -2.935 1.00 0.00 H new ATOM 0 HB2 ASP A 18 3.910 -10.682 -0.780 1.00 0.00 H new ATOM 0 HB3 ASP A 18 5.086 -11.919 -0.382 1.00 0.00 H new ATOM 235 N LEU A 19 2.272 -13.083 -2.001 1.00 0.00 N ATOM 236 CA LEU A 19 1.392 -14.195 -1.656 1.00 0.00 C ATOM 237 C LEU A 19 0.046 -14.075 -2.366 1.00 0.00 C ATOM 238 O LEU A 19 -0.951 -14.645 -1.925 1.00 0.00 O ATOM 239 CB LEU A 19 1.178 -14.258 -0.140 1.00 0.00 C ATOM 240 CG LEU A 19 1.250 -12.914 0.586 1.00 0.00 C ATOM 241 CD1 LEU A 19 0.071 -12.035 0.201 1.00 0.00 C ATOM 242 CD2 LEU A 19 1.291 -13.124 2.092 1.00 0.00 C ATOM 0 H LEU A 19 1.788 -12.208 -2.201 1.00 0.00 H new ATOM 0 HA LEU A 19 1.874 -15.115 -1.987 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.203 -14.706 0.055 1.00 0.00 H new ATOM 0 HB3 LEU A 19 1.926 -14.925 0.289 1.00 0.00 H new ATOM 0 HG LEU A 19 2.167 -12.408 0.284 1.00 0.00 H new ATOM 0 HD11 LEU A 19 0.140 -11.083 0.728 1.00 0.00 H new ATOM 0 HD12 LEU A 19 0.086 -11.857 -0.874 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -0.859 -12.534 0.473 1.00 0.00 H new ATOM 0 HD21 LEU A 19 1.342 -12.157 2.593 1.00 0.00 H new ATOM 0 HD22 LEU A 19 0.391 -13.651 2.411 1.00 0.00 H new ATOM 0 HD23 LEU A 19 2.169 -13.715 2.353 1.00 0.00 H new ATOM 254 N ASP A 20 0.027 -13.333 -3.471 1.00 0.00 N ATOM 255 CA ASP A 20 -1.195 -13.139 -4.249 1.00 0.00 C ATOM 256 C ASP A 20 -2.381 -12.802 -3.348 1.00 0.00 C ATOM 257 O ASP A 20 -3.176 -13.673 -2.996 1.00 0.00 O ATOM 258 CB ASP A 20 -1.503 -14.391 -5.074 1.00 0.00 C ATOM 259 CG ASP A 20 -1.317 -14.164 -6.561 1.00 0.00 C ATOM 260 OD1 ASP A 20 -0.169 -13.911 -6.984 1.00 0.00 O ATOM 261 OD2 ASP A 20 -2.318 -14.240 -7.303 1.00 0.00 O ATOM 0 H ASP A 20 0.845 -12.855 -3.849 1.00 0.00 H new ATOM 0 HA ASP A 20 -1.031 -12.297 -4.922 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -0.855 -15.205 -4.750 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -2.529 -14.705 -4.883 1.00 0.00 H new ATOM 266 N LYS A 21 -2.492 -11.530 -2.982 1.00 0.00 N ATOM 267 CA LYS A 21 -3.578 -11.071 -2.127 1.00 0.00 C ATOM 268 C LYS A 21 -3.530 -9.556 -1.964 1.00 0.00 C ATOM 269 O LYS A 21 -2.608 -8.901 -2.449 1.00 0.00 O ATOM 270 CB LYS A 21 -3.502 -11.752 -0.757 1.00 0.00 C ATOM 271 CG LYS A 21 -4.718 -12.605 -0.435 1.00 0.00 C ATOM 272 CD LYS A 21 -5.825 -11.779 0.201 1.00 0.00 C ATOM 273 CE LYS A 21 -6.772 -12.648 1.013 1.00 0.00 C ATOM 274 NZ LYS A 21 -8.072 -11.967 1.271 1.00 0.00 N ATOM 0 H LYS A 21 -1.841 -10.798 -3.265 1.00 0.00 H new ATOM 0 HA LYS A 21 -4.523 -11.338 -2.600 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -2.610 -12.377 -0.720 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -3.389 -10.989 0.013 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -5.089 -13.071 -1.348 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -4.430 -13.411 0.240 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -5.387 -11.016 0.845 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -6.384 -11.258 -0.576 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -6.952 -13.583 0.482 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -6.303 -12.906 1.963 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -8.688 -12.594 1.827 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -7.904 -11.088 1.800 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -8.533 -11.744 0.366 1.00 0.00 H new ATOM 288 N CYS A 22 -4.526 -9.005 -1.283 1.00 0.00 N ATOM 289 CA CYS A 22 -4.592 -7.565 -1.061 1.00 0.00 C ATOM 290 C CYS A 22 -4.387 -7.234 0.414 1.00 0.00 C ATOM 291 O CYS A 22 -4.835 -7.968 1.294 1.00 0.00 O ATOM 292 CB CYS A 22 -5.936 -7.013 -1.539 1.00 0.00 C ATOM 293 SG CYS A 22 -7.380 -7.729 -0.689 1.00 0.00 S ATOM 0 H CYS A 22 -5.299 -9.531 -0.875 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.793 -7.097 -1.635 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -5.944 -5.932 -1.397 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -6.031 -7.195 -2.610 1.00 0.00 H new ATOM 0 HG CYS A 22 -7.020 -8.172 0.479 1.00 0.00 H new ATOM 298 N MET A 23 -3.706 -6.123 0.677 1.00 0.00 N ATOM 299 CA MET A 23 -3.441 -5.693 2.037 1.00 0.00 C ATOM 300 C MET A 23 -3.817 -4.228 2.229 1.00 0.00 C ATOM 301 O MET A 23 -3.385 -3.360 1.469 1.00 0.00 O ATOM 302 CB MET A 23 -1.968 -5.906 2.388 1.00 0.00 C ATOM 303 CG MET A 23 -1.744 -6.342 3.826 1.00 0.00 C ATOM 304 SD MET A 23 -1.424 -8.110 3.977 1.00 0.00 S ATOM 305 CE MET A 23 -0.667 -8.179 5.597 1.00 0.00 C ATOM 0 H MET A 23 -3.328 -5.505 -0.041 1.00 0.00 H new ATOM 0 HA MET A 23 -4.055 -6.297 2.706 1.00 0.00 H new ATOM 0 HB2 MET A 23 -1.549 -6.658 1.719 1.00 0.00 H new ATOM 0 HB3 MET A 23 -1.422 -4.980 2.208 1.00 0.00 H new ATOM 0 HG2 MET A 23 -0.903 -5.788 4.242 1.00 0.00 H new ATOM 0 HG3 MET A 23 -2.621 -6.084 4.420 1.00 0.00 H new ATOM 0 HE1 MET A 23 -0.411 -9.211 5.835 1.00 0.00 H new ATOM 0 HE2 MET A 23 0.237 -7.570 5.602 1.00 0.00 H new ATOM 0 HE3 MET A 23 -1.366 -7.797 6.342 1.00 0.00 H new ATOM 315 N ASP A 24 -4.624 -3.958 3.248 1.00 0.00 N ATOM 316 CA ASP A 24 -5.060 -2.598 3.539 1.00 0.00 C ATOM 317 C ASP A 24 -3.869 -1.694 3.835 1.00 0.00 C ATOM 318 O ASP A 24 -2.831 -2.151 4.315 1.00 0.00 O ATOM 319 CB ASP A 24 -6.027 -2.591 4.725 1.00 0.00 C ATOM 320 CG ASP A 24 -5.406 -3.172 5.980 1.00 0.00 C ATOM 321 OD1 ASP A 24 -5.383 -4.415 6.111 1.00 0.00 O ATOM 322 OD2 ASP A 24 -4.942 -2.385 6.833 1.00 0.00 O ATOM 0 H ASP A 24 -4.990 -4.664 3.887 1.00 0.00 H new ATOM 0 HA ASP A 24 -5.574 -2.214 2.658 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -6.349 -1.568 4.922 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -6.919 -3.162 4.466 1.00 0.00 H new ATOM 327 N CYS A 25 -4.026 -0.407 3.545 1.00 0.00 N ATOM 328 CA CYS A 25 -2.966 0.567 3.778 1.00 0.00 C ATOM 329 C CYS A 25 -2.572 0.602 5.251 1.00 0.00 C ATOM 330 O CYS A 25 -1.424 0.895 5.589 1.00 0.00 O ATOM 331 CB CYS A 25 -3.418 1.959 3.325 1.00 0.00 C ATOM 332 SG CYS A 25 -2.810 2.437 1.676 1.00 0.00 S ATOM 0 H CYS A 25 -4.879 -0.013 3.147 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.095 0.266 3.196 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -4.507 1.993 3.323 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -3.078 2.695 4.054 1.00 0.00 H new ATOM 337 N ALA A 26 -3.529 0.306 6.124 1.00 0.00 N ATOM 338 CA ALA A 26 -3.282 0.306 7.560 1.00 0.00 C ATOM 339 C ALA A 26 -2.518 -0.943 7.989 1.00 0.00 C ATOM 340 O ALA A 26 -3.047 -1.791 8.708 1.00 0.00 O ATOM 341 CB ALA A 26 -4.595 0.413 8.320 1.00 0.00 C ATOM 0 H ALA A 26 -4.484 0.063 5.861 1.00 0.00 H new ATOM 0 HA ALA A 26 -2.665 1.173 7.797 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -4.396 0.412 9.392 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -5.100 1.339 8.046 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -5.231 -0.435 8.068 1.00 0.00 H new ATOM 347 N SER A 27 -1.269 -1.049 7.544 1.00 0.00 N ATOM 348 CA SER A 27 -0.433 -2.195 7.885 1.00 0.00 C ATOM 349 C SER A 27 0.978 -2.032 7.326 1.00 0.00 C ATOM 350 O SER A 27 1.614 -3.007 6.926 1.00 0.00 O ATOM 351 CB SER A 27 -1.058 -3.485 7.351 1.00 0.00 C ATOM 352 OG SER A 27 -1.938 -4.057 8.303 1.00 0.00 O ATOM 0 H SER A 27 -0.815 -0.357 6.948 1.00 0.00 H new ATOM 0 HA SER A 27 -0.367 -2.251 8.972 1.00 0.00 H new ATOM 0 HB2 SER A 27 -1.601 -3.275 6.429 1.00 0.00 H new ATOM 0 HB3 SER A 27 -0.272 -4.198 7.103 1.00 0.00 H new ATOM 0 HG SER A 27 -2.442 -3.346 8.751 1.00 0.00 H new ATOM 358 N CYS A 28 1.462 -0.793 7.299 1.00 0.00 N ATOM 359 CA CYS A 28 2.792 -0.503 6.790 1.00 0.00 C ATOM 360 C CYS A 28 3.233 0.902 7.183 1.00 0.00 C ATOM 361 O CYS A 28 3.864 1.609 6.398 1.00 0.00 O ATOM 362 CB CYS A 28 2.810 -0.652 5.271 1.00 0.00 C ATOM 363 SG CYS A 28 4.335 -1.399 4.611 1.00 0.00 S ATOM 0 H CYS A 28 0.949 0.026 7.625 1.00 0.00 H new ATOM 0 HA CYS A 28 3.491 -1.214 7.231 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.959 -1.262 4.967 1.00 0.00 H new ATOM 0 HB3 CYS A 28 2.675 0.331 4.819 1.00 0.00 H new ATOM 368 N ARG A 29 2.896 1.299 8.403 1.00 0.00 N ATOM 369 CA ARG A 29 3.257 2.619 8.904 1.00 0.00 C ATOM 370 C ARG A 29 4.384 2.519 9.926 1.00 0.00 C ATOM 371 O ARG A 29 4.365 3.195 10.956 1.00 0.00 O ATOM 372 CB ARG A 29 2.040 3.301 9.533 1.00 0.00 C ATOM 373 CG ARG A 29 0.768 3.153 8.713 1.00 0.00 C ATOM 374 CD ARG A 29 -0.445 3.677 9.467 1.00 0.00 C ATOM 375 NE ARG A 29 -0.855 4.998 8.995 1.00 0.00 N ATOM 376 CZ ARG A 29 -1.632 5.825 9.690 1.00 0.00 C ATOM 377 NH1 ARG A 29 -2.085 5.474 10.886 1.00 0.00 N ATOM 378 NH2 ARG A 29 -1.955 7.008 9.187 1.00 0.00 N ATOM 0 H ARG A 29 2.373 0.725 9.065 1.00 0.00 H new ATOM 0 HA ARG A 29 3.604 3.219 8.062 1.00 0.00 H new ATOM 0 HB2 ARG A 29 1.873 2.884 10.526 1.00 0.00 H new ATOM 0 HB3 ARG A 29 2.256 4.361 9.665 1.00 0.00 H new ATOM 0 HG2 ARG A 29 0.875 3.694 7.773 1.00 0.00 H new ATOM 0 HG3 ARG A 29 0.616 2.103 8.461 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -1.273 2.978 9.352 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -0.216 3.727 10.532 1.00 0.00 H new ATOM 0 HE ARG A 29 -0.526 5.304 8.079 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -1.838 4.565 11.278 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -2.680 6.113 11.414 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -1.608 7.283 8.268 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -2.551 7.643 9.719 1.00 0.00 H new ATOM 392 N ALA A 30 5.364 1.669 9.638 1.00 0.00 N ATOM 393 CA ALA A 30 6.496 1.482 10.536 1.00 0.00 C ATOM 394 C ALA A 30 7.636 0.732 9.853 1.00 0.00 C ATOM 395 O ALA A 30 8.806 1.059 10.050 1.00 0.00 O ATOM 396 CB ALA A 30 6.054 0.742 11.790 1.00 0.00 C ATOM 0 H ALA A 30 5.397 1.100 8.792 1.00 0.00 H new ATOM 0 HA ALA A 30 6.868 2.468 10.814 1.00 0.00 H new ATOM 0 HB1 ALA A 30 6.908 0.608 12.454 1.00 0.00 H new ATOM 0 HB2 ALA A 30 5.284 1.320 12.301 1.00 0.00 H new ATOM 0 HB3 ALA A 30 5.652 -0.233 11.514 1.00 0.00 H new ATOM 402 N ARG A 31 7.295 -0.277 9.057 1.00 0.00 N ATOM 403 CA ARG A 31 8.305 -1.067 8.361 1.00 0.00 C ATOM 404 C ARG A 31 7.881 -1.380 6.927 1.00 0.00 C ATOM 405 O ARG A 31 7.141 -2.334 6.685 1.00 0.00 O ATOM 406 CB ARG A 31 8.570 -2.370 9.118 1.00 0.00 C ATOM 407 CG ARG A 31 9.077 -2.157 10.535 1.00 0.00 C ATOM 408 CD ARG A 31 7.937 -2.146 11.539 1.00 0.00 C ATOM 409 NE ARG A 31 7.732 -3.457 12.150 1.00 0.00 N ATOM 410 CZ ARG A 31 6.612 -3.819 12.769 1.00 0.00 C ATOM 411 NH1 ARG A 31 5.593 -2.973 12.864 1.00 0.00 N ATOM 412 NH2 ARG A 31 6.508 -5.032 13.297 1.00 0.00 N ATOM 0 H ARG A 31 6.333 -0.566 8.879 1.00 0.00 H new ATOM 0 HA ARG A 31 9.220 -0.476 8.323 1.00 0.00 H new ATOM 0 HB2 ARG A 31 7.650 -2.953 9.154 1.00 0.00 H new ATOM 0 HB3 ARG A 31 9.300 -2.960 8.564 1.00 0.00 H new ATOM 0 HG2 ARG A 31 9.782 -2.947 10.793 1.00 0.00 H new ATOM 0 HG3 ARG A 31 9.621 -1.214 10.590 1.00 0.00 H new ATOM 0 HD2 ARG A 31 8.147 -1.412 12.317 1.00 0.00 H new ATOM 0 HD3 ARG A 31 7.020 -1.830 11.042 1.00 0.00 H new ATOM 0 HE ARG A 31 8.493 -4.135 12.099 1.00 0.00 H new ATOM 0 HH11 ARG A 31 5.666 -2.039 12.461 1.00 0.00 H new ATOM 0 HH12 ARG A 31 4.737 -3.257 13.340 1.00 0.00 H new ATOM 0 HH21 ARG A 31 7.287 -5.687 13.228 1.00 0.00 H new ATOM 0 HH22 ARG A 31 5.649 -5.310 13.772 1.00 0.00 H new ATOM 426 N PRO A 32 8.353 -0.582 5.950 1.00 0.00 N ATOM 427 CA PRO A 32 8.023 -0.785 4.538 1.00 0.00 C ATOM 428 C PRO A 32 8.830 -1.920 3.916 1.00 0.00 C ATOM 429 O PRO A 32 9.999 -1.746 3.572 1.00 0.00 O ATOM 430 CB PRO A 32 8.403 0.550 3.902 1.00 0.00 C ATOM 431 CG PRO A 32 9.524 1.055 4.743 1.00 0.00 C ATOM 432 CD PRO A 32 9.246 0.577 6.146 1.00 0.00 C ATOM 0 HA PRO A 32 6.980 -1.065 4.392 1.00 0.00 H new ATOM 0 HB2 PRO A 32 8.711 0.422 2.864 1.00 0.00 H new ATOM 0 HB3 PRO A 32 7.562 1.244 3.902 1.00 0.00 H new ATOM 0 HG2 PRO A 32 10.481 0.675 4.385 1.00 0.00 H new ATOM 0 HG3 PRO A 32 9.579 2.143 4.706 1.00 0.00 H new ATOM 0 HD2 PRO A 32 10.163 0.293 6.661 1.00 0.00 H new ATOM 0 HD3 PRO A 32 8.770 1.352 6.746 1.00 0.00 H new ATOM 440 N HIS A 33 8.201 -3.083 3.778 1.00 0.00 N ATOM 441 CA HIS A 33 8.865 -4.244 3.199 1.00 0.00 C ATOM 442 C HIS A 33 7.845 -5.237 2.651 1.00 0.00 C ATOM 443 O HIS A 33 7.769 -6.381 3.101 1.00 0.00 O ATOM 444 CB HIS A 33 9.751 -4.925 4.245 1.00 0.00 C ATOM 445 CG HIS A 33 8.990 -5.462 5.418 1.00 0.00 C ATOM 446 ND1 HIS A 33 9.588 -6.153 6.451 1.00 0.00 N ATOM 447 CD2 HIS A 33 7.671 -5.408 5.719 1.00 0.00 C ATOM 448 CE1 HIS A 33 8.671 -6.500 7.336 1.00 0.00 C ATOM 449 NE2 HIS A 33 7.499 -6.059 6.916 1.00 0.00 N ATOM 0 H HIS A 33 7.234 -3.246 4.059 1.00 0.00 H new ATOM 0 HA HIS A 33 9.489 -3.902 2.374 1.00 0.00 H new ATOM 0 HB2 HIS A 33 10.296 -5.742 3.771 1.00 0.00 H new ATOM 0 HB3 HIS A 33 10.494 -4.211 4.601 1.00 0.00 H new ATOM 0 HD2 HIS A 33 6.898 -4.940 5.128 1.00 0.00 H new ATOM 0 HE1 HIS A 33 8.849 -7.051 8.248 1.00 0.00 H new ATOM 0 HE2 HIS A 33 6.611 -6.182 7.402 1.00 0.00 H new ATOM 458 N SER A 34 7.062 -4.792 1.674 1.00 0.00 N ATOM 459 CA SER A 34 6.048 -5.637 1.063 1.00 0.00 C ATOM 460 C SER A 34 5.497 -4.998 -0.207 1.00 0.00 C ATOM 461 O SER A 34 5.349 -3.778 -0.288 1.00 0.00 O ATOM 462 CB SER A 34 4.911 -5.903 2.050 1.00 0.00 C ATOM 463 OG SER A 34 4.794 -4.850 2.990 1.00 0.00 O ATOM 0 H SER A 34 7.112 -3.849 1.289 1.00 0.00 H new ATOM 0 HA SER A 34 6.516 -6.585 0.796 1.00 0.00 H new ATOM 0 HB2 SER A 34 3.973 -6.015 1.507 1.00 0.00 H new ATOM 0 HB3 SER A 34 5.091 -6.842 2.572 1.00 0.00 H new ATOM 0 HG SER A 34 3.847 -4.640 3.130 1.00 0.00 H new ATOM 469 N ASP A 35 5.194 -5.832 -1.197 1.00 0.00 N ATOM 470 CA ASP A 35 4.657 -5.356 -2.468 1.00 0.00 C ATOM 471 C ASP A 35 3.440 -4.461 -2.250 1.00 0.00 C ATOM 472 O ASP A 35 3.323 -3.397 -2.855 1.00 0.00 O ATOM 473 CB ASP A 35 4.281 -6.541 -3.361 1.00 0.00 C ATOM 474 CG ASP A 35 5.327 -6.821 -4.422 1.00 0.00 C ATOM 475 OD1 ASP A 35 5.520 -5.959 -5.306 1.00 0.00 O ATOM 476 OD2 ASP A 35 5.952 -7.901 -4.369 1.00 0.00 O ATOM 0 H ASP A 35 5.312 -6.844 -1.143 1.00 0.00 H new ATOM 0 HA ASP A 35 5.431 -4.767 -2.961 1.00 0.00 H new ATOM 0 HB2 ASP A 35 4.147 -7.429 -2.744 1.00 0.00 H new ATOM 0 HB3 ASP A 35 3.324 -6.340 -3.842 1.00 0.00 H new ATOM 481 N PHE A 36 2.537 -4.901 -1.379 1.00 0.00 N ATOM 482 CA PHE A 36 1.332 -4.137 -1.082 1.00 0.00 C ATOM 483 C PHE A 36 1.678 -2.773 -0.492 1.00 0.00 C ATOM 484 O PHE A 36 0.861 -1.852 -0.513 1.00 0.00 O ATOM 485 CB PHE A 36 0.429 -4.918 -0.122 1.00 0.00 C ATOM 486 CG PHE A 36 1.017 -5.113 1.248 1.00 0.00 C ATOM 487 CD1 PHE A 36 1.109 -4.051 2.135 1.00 0.00 C ATOM 488 CD2 PHE A 36 1.474 -6.358 1.649 1.00 0.00 C ATOM 489 CE1 PHE A 36 1.646 -4.228 3.395 1.00 0.00 C ATOM 490 CE2 PHE A 36 2.012 -6.540 2.909 1.00 0.00 C ATOM 491 CZ PHE A 36 2.099 -5.474 3.782 1.00 0.00 C ATOM 0 H PHE A 36 2.617 -5.780 -0.868 1.00 0.00 H new ATOM 0 HA PHE A 36 0.796 -3.975 -2.017 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -0.522 -4.394 -0.027 1.00 0.00 H new ATOM 0 HB3 PHE A 36 0.213 -5.894 -0.556 1.00 0.00 H new ATOM 0 HD1 PHE A 36 0.757 -3.074 1.837 1.00 0.00 H new ATOM 0 HD2 PHE A 36 1.409 -7.195 0.970 1.00 0.00 H new ATOM 0 HE1 PHE A 36 1.712 -3.393 4.077 1.00 0.00 H new ATOM 0 HE2 PHE A 36 2.364 -7.515 3.210 1.00 0.00 H new ATOM 0 HZ PHE A 36 2.521 -5.614 4.766 1.00 0.00 H new ATOM 501 N CYS A 37 2.894 -2.645 0.030 1.00 0.00 N ATOM 502 CA CYS A 37 3.347 -1.390 0.617 1.00 0.00 C ATOM 503 C CYS A 37 3.788 -0.416 -0.468 1.00 0.00 C ATOM 504 O CYS A 37 3.542 0.787 -0.375 1.00 0.00 O ATOM 505 CB CYS A 37 4.497 -1.644 1.592 1.00 0.00 C ATOM 506 SG CYS A 37 4.667 -0.376 2.889 1.00 0.00 S ATOM 0 H CYS A 37 3.583 -3.396 0.058 1.00 0.00 H new ATOM 0 HA CYS A 37 2.513 -0.948 1.162 1.00 0.00 H new ATOM 0 HB2 CYS A 37 4.350 -2.615 2.065 1.00 0.00 H new ATOM 0 HB3 CYS A 37 5.429 -1.701 1.030 1.00 0.00 H new ATOM 511 N LEU A 38 4.439 -0.943 -1.500 1.00 0.00 N ATOM 512 CA LEU A 38 4.913 -0.121 -2.607 1.00 0.00 C ATOM 513 C LEU A 38 3.754 0.627 -3.259 1.00 0.00 C ATOM 514 O LEU A 38 3.927 1.725 -3.787 1.00 0.00 O ATOM 515 CB LEU A 38 5.625 -0.989 -3.648 1.00 0.00 C ATOM 516 CG LEU A 38 6.845 -0.342 -4.305 1.00 0.00 C ATOM 517 CD1 LEU A 38 7.704 -1.394 -4.988 1.00 0.00 C ATOM 518 CD2 LEU A 38 6.410 0.724 -5.300 1.00 0.00 C ATOM 0 H LEU A 38 4.650 -1.937 -1.592 1.00 0.00 H new ATOM 0 HA LEU A 38 5.619 0.609 -2.211 1.00 0.00 H new ATOM 0 HB2 LEU A 38 5.938 -1.918 -3.171 1.00 0.00 H new ATOM 0 HB3 LEU A 38 4.910 -1.255 -4.427 1.00 0.00 H new ATOM 0 HG LEU A 38 7.443 0.136 -3.529 1.00 0.00 H new ATOM 0 HD11 LEU A 38 8.567 -0.915 -5.450 1.00 0.00 H new ATOM 0 HD12 LEU A 38 8.044 -2.121 -4.250 1.00 0.00 H new ATOM 0 HD13 LEU A 38 7.118 -1.901 -5.754 1.00 0.00 H new ATOM 0 HD21 LEU A 38 7.290 1.175 -5.759 1.00 0.00 H new ATOM 0 HD22 LEU A 38 5.791 0.269 -6.073 1.00 0.00 H new ATOM 0 HD23 LEU A 38 5.837 1.493 -4.782 1.00 0.00 H new ATOM 530 N GLY A 39 2.570 0.023 -3.215 1.00 0.00 N ATOM 531 CA GLY A 39 1.398 0.645 -3.801 1.00 0.00 C ATOM 532 C GLY A 39 0.799 1.709 -2.902 1.00 0.00 C ATOM 533 O GLY A 39 0.394 2.772 -3.373 1.00 0.00 O ATOM 0 H GLY A 39 2.402 -0.886 -2.784 1.00 0.00 H new ATOM 0 HA2 GLY A 39 1.667 1.091 -4.758 1.00 0.00 H new ATOM 0 HA3 GLY A 39 0.648 -0.119 -4.005 1.00 0.00 H new ATOM 537 N CYS A 40 0.743 1.423 -1.605 1.00 0.00 N ATOM 538 CA CYS A 40 0.189 2.366 -0.641 1.00 0.00 C ATOM 539 C CYS A 40 1.115 3.565 -0.460 1.00 0.00 C ATOM 540 O CYS A 40 0.663 4.707 -0.391 1.00 0.00 O ATOM 541 CB CYS A 40 -0.039 1.675 0.705 1.00 0.00 C ATOM 542 SG CYS A 40 -0.823 2.737 1.961 1.00 0.00 S ATOM 0 H CYS A 40 1.074 0.548 -1.198 1.00 0.00 H new ATOM 0 HA CYS A 40 -0.767 2.722 -1.025 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -0.662 0.794 0.549 1.00 0.00 H new ATOM 0 HB3 CYS A 40 0.919 1.324 1.088 1.00 0.00 H new ATOM 547 N ALA A 41 2.414 3.295 -0.382 1.00 0.00 N ATOM 548 CA ALA A 41 3.405 4.350 -0.207 1.00 0.00 C ATOM 549 C ALA A 41 3.413 5.300 -1.400 1.00 0.00 C ATOM 550 O ALA A 41 3.626 4.883 -2.538 1.00 0.00 O ATOM 551 CB ALA A 41 4.787 3.747 -0.003 1.00 0.00 C ATOM 0 H ALA A 41 2.805 2.354 -0.437 1.00 0.00 H new ATOM 0 HA ALA A 41 3.135 4.924 0.680 1.00 0.00 H new ATOM 0 HB1 ALA A 41 5.517 4.546 0.126 1.00 0.00 H new ATOM 0 HB2 ALA A 41 4.780 3.114 0.885 1.00 0.00 H new ATOM 0 HB3 ALA A 41 5.055 3.148 -0.874 1.00 0.00 H new