USER MOD reduce.3.24.130724 H: found=0, std=0, add=143, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 144 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 322 MET CE :methyl -158:sc= -0.108 (180deg=-0.712) USER MOD Single : A 323 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 327 GLN : amide:sc= -0.0305 K(o=-0.03,f=-0.54) USER MOD Single : A 331 GLN :FLIP amide:sc= -0.0729 F(o=-1.5!,f=-0.073) USER MOD Single : A 332 SER OG : rot 180:sc= 0 USER MOD Single : A 333 SER OG : rot 81:sc= 1.23 USER MOD Single : A 336 MET CE :methyl 163:sc= -0.0741 (180deg=-0.436) USER MOD Single : A 337 MET CE :methyl 160:sc= -0.149 (180deg=-0.741) USER MOD Single : A 339 MET CE :methyl 158:sc= -0.119 (180deg=-0.678) USER MOD ----------------------------------------------------------------- ATOM 149 N ALA A 321 -23.446 0.120 -0.087 1.00 4.38 N ATOM 150 CA ALA A 321 -22.951 1.327 0.550 1.00 4.73 C ATOM 151 C ALA A 321 -21.959 0.952 1.636 1.00 4.87 C ATOM 152 O ALA A 321 -20.903 1.564 1.767 1.00 4.83 O ATOM 153 CB ALA A 321 -24.095 2.148 1.126 1.00 5.47 C ATOM 0 HA ALA A 321 -22.450 1.942 -0.198 1.00 4.73 H new ATOM 0 HB1 ALA A 321 -23.697 3.047 1.597 1.00 5.47 H new ATOM 0 HB2 ALA A 321 -24.779 2.431 0.326 1.00 5.47 H new ATOM 0 HB3 ALA A 321 -24.630 1.556 1.868 1.00 5.47 H new ATOM 159 N MET A 322 -22.295 -0.086 2.395 1.00 5.24 N ATOM 160 CA MET A 322 -21.397 -0.613 3.411 1.00 5.76 C ATOM 161 C MET A 322 -20.209 -1.299 2.749 1.00 5.34 C ATOM 162 O MET A 322 -19.073 -1.202 3.213 1.00 5.57 O ATOM 163 CB MET A 322 -22.147 -1.603 4.296 1.00 6.52 C ATOM 164 CG MET A 322 -23.158 -0.949 5.223 1.00 7.25 C ATOM 165 SD MET A 322 -24.063 -2.149 6.219 1.00 8.01 S ATOM 166 CE MET A 322 -24.926 -3.067 4.947 1.00 8.63 C ATOM 0 H MET A 322 -23.185 -0.579 2.324 1.00 5.24 H new ATOM 0 HA MET A 322 -21.030 0.208 4.027 1.00 5.76 H new ATOM 0 HB2 MET A 322 -22.662 -2.325 3.663 1.00 6.52 H new ATOM 0 HB3 MET A 322 -21.426 -2.161 4.894 1.00 6.52 H new ATOM 0 HG2 MET A 322 -22.642 -0.250 5.882 1.00 7.25 H new ATOM 0 HG3 MET A 322 -23.864 -0.367 4.631 1.00 7.25 H new ATOM 0 HE1 MET A 322 -25.796 -3.560 5.381 1.00 8.63 H new ATOM 0 HE2 MET A 322 -25.250 -2.384 4.162 1.00 8.63 H new ATOM 0 HE3 MET A 322 -24.258 -3.817 4.523 1.00 8.63 H new ATOM 176 N MET A 323 -20.482 -1.975 1.640 1.00 4.92 N ATOM 177 CA MET A 323 -19.437 -2.611 0.851 1.00 4.86 C ATOM 178 C MET A 323 -18.720 -1.560 0.016 1.00 4.19 C ATOM 179 O MET A 323 -17.543 -1.700 -0.319 1.00 4.23 O ATOM 180 CB MET A 323 -20.021 -3.693 -0.064 1.00 5.17 C ATOM 181 CG MET A 323 -20.836 -4.759 0.658 1.00 5.75 C ATOM 182 SD MET A 323 -22.454 -4.162 1.192 1.00 6.61 S ATOM 183 CE MET A 323 -23.128 -5.646 1.937 1.00 7.32 C ATOM 0 H MET A 323 -21.423 -2.097 1.266 1.00 4.92 H new ATOM 0 HA MET A 323 -18.730 -3.086 1.531 1.00 4.86 H new ATOM 0 HB2 MET A 323 -20.653 -3.215 -0.813 1.00 5.17 H new ATOM 0 HB3 MET A 323 -19.205 -4.178 -0.599 1.00 5.17 H new ATOM 0 HG2 MET A 323 -20.970 -5.616 -0.002 1.00 5.75 H new ATOM 0 HG3 MET A 323 -20.279 -5.110 1.527 1.00 5.75 H new ATOM 0 HE1 MET A 323 -24.129 -5.440 2.317 1.00 7.32 H new ATOM 0 HE2 MET A 323 -23.179 -6.438 1.189 1.00 7.32 H new ATOM 0 HE3 MET A 323 -22.487 -5.964 2.759 1.00 7.32 H new ATOM 193 N ALA A 324 -19.447 -0.499 -0.302 1.00 3.85 N ATOM 194 CA ALA A 324 -18.902 0.607 -1.072 1.00 3.64 C ATOM 195 C ALA A 324 -17.899 1.390 -0.237 1.00 3.69 C ATOM 196 O ALA A 324 -16.845 1.793 -0.730 1.00 3.64 O ATOM 197 CB ALA A 324 -20.020 1.514 -1.550 1.00 3.87 C ATOM 0 H ALA A 324 -20.424 -0.381 -0.035 1.00 3.85 H new ATOM 0 HA ALA A 324 -18.385 0.206 -1.943 1.00 3.64 H new ATOM 0 HB1 ALA A 324 -19.599 2.338 -2.125 1.00 3.87 H new ATOM 0 HB2 ALA A 324 -20.706 0.946 -2.179 1.00 3.87 H new ATOM 0 HB3 ALA A 324 -20.560 1.910 -0.690 1.00 3.87 H new ATOM 203 N ALA A 325 -18.226 1.586 1.039 1.00 4.10 N ATOM 204 CA ALA A 325 -17.326 2.258 1.967 1.00 4.50 C ATOM 205 C ALA A 325 -16.032 1.470 2.111 1.00 4.36 C ATOM 206 O ALA A 325 -14.948 2.045 2.203 1.00 4.39 O ATOM 207 CB ALA A 325 -17.988 2.440 3.325 1.00 5.40 C ATOM 0 H ALA A 325 -19.110 1.287 1.452 1.00 4.10 H new ATOM 0 HA ALA A 325 -17.094 3.244 1.565 1.00 4.50 H new ATOM 0 HB1 ALA A 325 -17.298 2.944 4.002 1.00 5.40 H new ATOM 0 HB2 ALA A 325 -18.890 3.042 3.212 1.00 5.40 H new ATOM 0 HB3 ALA A 325 -18.251 1.465 3.735 1.00 5.40 H new ATOM 213 N ALA A 326 -16.152 0.142 2.106 1.00 4.45 N ATOM 214 CA ALA A 326 -14.990 -0.735 2.177 1.00 4.76 C ATOM 215 C ALA A 326 -14.103 -0.544 0.952 1.00 4.25 C ATOM 216 O ALA A 326 -12.876 -0.504 1.062 1.00 4.39 O ATOM 217 CB ALA A 326 -15.429 -2.189 2.302 1.00 5.39 C ATOM 0 H ALA A 326 -17.045 -0.348 2.053 1.00 4.45 H new ATOM 0 HA ALA A 326 -14.411 -0.474 3.063 1.00 4.76 H new ATOM 0 HB1 ALA A 326 -14.550 -2.831 2.354 1.00 5.39 H new ATOM 0 HB2 ALA A 326 -16.023 -2.313 3.207 1.00 5.39 H new ATOM 0 HB3 ALA A 326 -16.028 -2.464 1.434 1.00 5.39 H new ATOM 223 N GLN A 327 -14.733 -0.417 -0.213 1.00 3.89 N ATOM 224 CA GLN A 327 -14.010 -0.194 -1.461 1.00 3.88 C ATOM 225 C GLN A 327 -13.347 1.183 -1.452 1.00 3.54 C ATOM 226 O GLN A 327 -12.199 1.332 -1.869 1.00 3.70 O ATOM 227 CB GLN A 327 -14.962 -0.324 -2.659 1.00 4.13 C ATOM 228 CG GLN A 327 -14.300 -0.109 -4.012 1.00 4.57 C ATOM 229 CD GLN A 327 -13.221 -1.134 -4.318 1.00 5.04 C ATOM 230 OE1 GLN A 327 -13.276 -2.277 -3.860 1.00 5.37 O ATOM 231 NE2 GLN A 327 -12.242 -0.737 -5.111 1.00 5.52 N ATOM 0 H GLN A 327 -15.746 -0.465 -0.318 1.00 3.89 H new ATOM 0 HA GLN A 327 -13.232 -0.952 -1.553 1.00 3.88 H new ATOM 0 HB2 GLN A 327 -15.414 -1.316 -2.643 1.00 4.13 H new ATOM 0 HB3 GLN A 327 -15.771 0.397 -2.545 1.00 4.13 H new ATOM 0 HG2 GLN A 327 -15.061 -0.147 -4.792 1.00 4.57 H new ATOM 0 HG3 GLN A 327 -13.863 0.889 -4.041 1.00 4.57 H new ATOM 0 HE21 GLN A 327 -12.232 0.218 -5.470 1.00 5.52 H new ATOM 0 HE22 GLN A 327 -11.496 -1.385 -5.364 1.00 5.52 H new ATOM 240 N ALA A 328 -14.071 2.177 -0.953 1.00 3.40 N ATOM 241 CA ALA A 328 -13.549 3.536 -0.850 1.00 3.60 C ATOM 242 C ALA A 328 -12.354 3.592 0.098 1.00 3.61 C ATOM 243 O ALA A 328 -11.348 4.242 -0.192 1.00 3.68 O ATOM 244 CB ALA A 328 -14.641 4.488 -0.383 1.00 4.16 C ATOM 0 H ALA A 328 -15.026 2.068 -0.612 1.00 3.40 H new ATOM 0 HA ALA A 328 -13.212 3.846 -1.839 1.00 3.60 H new ATOM 0 HB1 ALA A 328 -14.237 5.498 -0.311 1.00 4.16 H new ATOM 0 HB2 ALA A 328 -15.464 4.477 -1.098 1.00 4.16 H new ATOM 0 HB3 ALA A 328 -15.005 4.172 0.595 1.00 4.16 H new ATOM 250 N ALA A 329 -12.465 2.896 1.222 1.00 3.87 N ATOM 251 CA ALA A 329 -11.385 2.835 2.199 1.00 4.31 C ATOM 252 C ALA A 329 -10.162 2.129 1.617 1.00 4.02 C ATOM 253 O ALA A 329 -9.018 2.457 1.945 1.00 4.18 O ATOM 254 CB ALA A 329 -11.858 2.126 3.458 1.00 5.14 C ATOM 0 H ALA A 329 -13.296 2.364 1.481 1.00 3.87 H new ATOM 0 HA ALA A 329 -11.096 3.854 2.456 1.00 4.31 H new ATOM 0 HB1 ALA A 329 -11.043 2.086 4.181 1.00 5.14 H new ATOM 0 HB2 ALA A 329 -12.699 2.670 3.888 1.00 5.14 H new ATOM 0 HB3 ALA A 329 -12.172 1.112 3.209 1.00 5.14 H new ATOM 260 N LEU A 330 -10.410 1.161 0.742 1.00 3.86 N ATOM 261 CA LEU A 330 -9.343 0.427 0.082 1.00 4.05 C ATOM 262 C LEU A 330 -8.524 1.360 -0.806 1.00 3.61 C ATOM 263 O LEU A 330 -7.323 1.172 -0.977 1.00 3.83 O ATOM 264 CB LEU A 330 -9.923 -0.719 -0.753 1.00 4.52 C ATOM 265 CG LEU A 330 -8.889 -1.617 -1.439 1.00 5.18 C ATOM 266 CD1 LEU A 330 -8.029 -2.332 -0.406 1.00 5.96 C ATOM 267 CD2 LEU A 330 -9.573 -2.620 -2.358 1.00 5.66 C ATOM 0 H LEU A 330 -11.349 0.867 0.473 1.00 3.86 H new ATOM 0 HA LEU A 330 -8.688 0.009 0.847 1.00 4.05 H new ATOM 0 HB2 LEU A 330 -10.546 -1.338 -0.107 1.00 4.52 H new ATOM 0 HB3 LEU A 330 -10.576 -0.296 -1.516 1.00 4.52 H new ATOM 0 HG LEU A 330 -8.239 -0.987 -2.046 1.00 5.18 H new ATOM 0 HD11 LEU A 330 -7.301 -2.965 -0.914 1.00 5.96 H new ATOM 0 HD12 LEU A 330 -7.506 -1.596 0.205 1.00 5.96 H new ATOM 0 HD13 LEU A 330 -8.663 -2.948 0.232 1.00 5.96 H new ATOM 0 HD21 LEU A 330 -8.821 -3.248 -2.835 1.00 5.66 H new ATOM 0 HD22 LEU A 330 -10.250 -3.244 -1.775 1.00 5.66 H new ATOM 0 HD23 LEU A 330 -10.138 -2.087 -3.122 1.00 5.66 H new ATOM 279 N GLN A 331 -9.184 2.377 -1.342 1.00 3.29 N ATOM 280 CA GLN A 331 -8.532 3.352 -2.217 1.00 3.38 C ATOM 281 C GLN A 331 -7.483 4.165 -1.459 1.00 3.36 C ATOM 282 O GLN A 331 -6.523 4.661 -2.048 1.00 3.53 O ATOM 283 CB GLN A 331 -9.575 4.287 -2.830 1.00 3.75 C ATOM 284 CG GLN A 331 -10.649 3.559 -3.619 1.00 4.36 C ATOM 285 CD GLN A 331 -11.745 4.482 -4.120 1.00 4.72 C ATOM 286 OE1 GLN A 331 -12.016 5.545 -3.375 1.00 5.26 O flip ATOM 287 NE2 GLN A 331 -12.354 4.233 -5.162 1.00 4.88 N flip ATOM 0 H GLN A 331 -10.177 2.552 -1.187 1.00 3.29 H new ATOM 0 HA GLN A 331 -8.026 2.805 -3.012 1.00 3.38 H new ATOM 0 HB2 GLN A 331 -10.047 4.864 -2.035 1.00 3.75 H new ATOM 0 HB3 GLN A 331 -9.073 4.999 -3.485 1.00 3.75 H new ATOM 0 HG2 GLN A 331 -10.189 3.055 -4.469 1.00 4.36 H new ATOM 0 HG3 GLN A 331 -11.092 2.785 -2.991 1.00 4.36 H new ATOM 0 HE21 GLN A 331 -12.115 3.404 -5.707 1.00 4.88 H new ATOM 0 HE22 GLN A 331 -13.097 4.855 -5.480 1.00 4.88 H new ATOM 296 N SER A 332 -7.675 4.304 -0.154 1.00 3.52 N ATOM 297 CA SER A 332 -6.727 5.024 0.684 1.00 4.01 C ATOM 298 C SER A 332 -5.729 4.059 1.323 1.00 4.13 C ATOM 299 O SER A 332 -4.621 4.446 1.694 1.00 4.40 O ATOM 300 CB SER A 332 -7.475 5.799 1.767 1.00 4.82 C ATOM 301 OG SER A 332 -8.479 6.630 1.201 1.00 5.25 O ATOM 0 H SER A 332 -8.480 3.927 0.347 1.00 3.52 H new ATOM 0 HA SER A 332 -6.174 5.725 0.059 1.00 4.01 H new ATOM 0 HB2 SER A 332 -7.930 5.101 2.469 1.00 4.82 H new ATOM 0 HB3 SER A 332 -6.771 6.408 2.334 1.00 4.82 H new ATOM 0 HG SER A 332 -8.944 7.114 1.915 1.00 5.25 H new ATOM 307 N SER A 333 -6.139 2.801 1.456 1.00 4.24 N ATOM 308 CA SER A 333 -5.306 1.776 2.059 1.00 4.87 C ATOM 309 C SER A 333 -4.302 1.218 1.051 1.00 4.69 C ATOM 310 O SER A 333 -3.132 1.008 1.370 1.00 5.07 O ATOM 311 CB SER A 333 -6.184 0.647 2.609 1.00 5.50 C ATOM 312 OG SER A 333 -7.172 1.153 3.498 1.00 6.18 O ATOM 0 H SER A 333 -7.053 2.469 1.149 1.00 4.24 H new ATOM 0 HA SER A 333 -4.746 2.229 2.877 1.00 4.87 H new ATOM 0 HB2 SER A 333 -6.667 0.123 1.784 1.00 5.50 H new ATOM 0 HB3 SER A 333 -5.562 -0.081 3.129 1.00 5.50 H new ATOM 0 HG SER A 333 -7.927 1.505 2.982 1.00 6.18 H new ATOM 318 N TRP A 334 -4.768 0.989 -0.166 1.00 4.36 N ATOM 319 CA TRP A 334 -3.938 0.426 -1.217 1.00 4.61 C ATOM 320 C TRP A 334 -3.981 1.331 -2.443 1.00 4.24 C ATOM 321 O TRP A 334 -4.976 2.013 -2.684 1.00 3.98 O ATOM 322 CB TRP A 334 -4.427 -0.986 -1.561 1.00 5.51 C ATOM 323 CG TRP A 334 -3.589 -1.698 -2.580 1.00 6.03 C ATOM 324 CD1 TRP A 334 -3.971 -2.058 -3.840 1.00 6.54 C ATOM 325 CD2 TRP A 334 -2.230 -2.129 -2.433 1.00 6.46 C ATOM 326 NE1 TRP A 334 -2.939 -2.700 -4.478 1.00 7.16 N ATOM 327 CE2 TRP A 334 -1.858 -2.750 -3.638 1.00 7.11 C ATOM 328 CE3 TRP A 334 -1.294 -2.052 -1.398 1.00 6.66 C ATOM 329 CZ2 TRP A 334 -0.591 -3.296 -3.837 1.00 7.83 C ATOM 330 CZ3 TRP A 334 -0.034 -2.589 -1.598 1.00 7.45 C ATOM 331 CH2 TRP A 334 0.308 -3.201 -2.811 1.00 7.97 C ATOM 0 H TRP A 334 -5.727 1.187 -0.452 1.00 4.36 H new ATOM 0 HA TRP A 334 -2.906 0.358 -0.874 1.00 4.61 H new ATOM 0 HB2 TRP A 334 -4.452 -1.581 -0.648 1.00 5.51 H new ATOM 0 HB3 TRP A 334 -5.451 -0.924 -1.929 1.00 5.51 H new ATOM 0 HD1 TRP A 334 -4.942 -1.866 -4.271 1.00 6.54 H new ATOM 0 HE1 TRP A 334 -2.972 -3.079 -5.425 1.00 7.16 H new ATOM 0 HE3 TRP A 334 -1.549 -1.582 -0.460 1.00 6.66 H new ATOM 0 HZ2 TRP A 334 -0.329 -3.777 -4.768 1.00 7.83 H new ATOM 0 HZ3 TRP A 334 0.698 -2.535 -0.806 1.00 7.45 H new ATOM 0 HH2 TRP A 334 1.301 -3.606 -2.938 1.00 7.97 H new ATOM 342 N GLY A 335 -2.900 1.341 -3.206 1.00 4.55 N ATOM 343 CA GLY A 335 -2.817 2.221 -4.350 1.00 4.68 C ATOM 344 C GLY A 335 -2.334 3.602 -3.959 1.00 4.16 C ATOM 345 O GLY A 335 -2.889 4.610 -4.393 1.00 4.48 O ATOM 0 H GLY A 335 -2.079 0.755 -3.053 1.00 4.55 H new ATOM 0 HA2 GLY A 335 -2.139 1.794 -5.089 1.00 4.68 H new ATOM 0 HA3 GLY A 335 -3.796 2.298 -4.822 1.00 4.68 H new ATOM 349 N MET A 336 -1.301 3.643 -3.125 1.00 3.70 N ATOM 350 CA MET A 336 -0.744 4.906 -2.664 1.00 3.47 C ATOM 351 C MET A 336 -0.025 5.614 -3.802 1.00 3.74 C ATOM 352 O MET A 336 0.915 5.074 -4.391 1.00 4.01 O ATOM 353 CB MET A 336 0.215 4.673 -1.493 1.00 3.41 C ATOM 354 CG MET A 336 0.848 5.952 -0.966 1.00 3.73 C ATOM 355 SD MET A 336 -0.376 7.158 -0.416 1.00 4.20 S ATOM 356 CE MET A 336 -1.169 6.263 0.916 1.00 5.08 C ATOM 0 H MET A 336 -0.833 2.815 -2.755 1.00 3.70 H new ATOM 0 HA MET A 336 -1.562 5.539 -2.321 1.00 3.47 H new ATOM 0 HB2 MET A 336 -0.325 4.183 -0.683 1.00 3.41 H new ATOM 0 HB3 MET A 336 1.003 3.990 -1.809 1.00 3.41 H new ATOM 0 HG2 MET A 336 1.511 5.709 -0.136 1.00 3.73 H new ATOM 0 HG3 MET A 336 1.465 6.396 -1.747 1.00 3.73 H new ATOM 0 HE1 MET A 336 -1.725 6.960 1.543 1.00 5.08 H new ATOM 0 HE2 MET A 336 -1.854 5.523 0.501 1.00 5.08 H new ATOM 0 HE3 MET A 336 -0.412 5.759 1.517 1.00 5.08 H new ATOM 366 N MET A 337 -0.487 6.815 -4.111 1.00 4.13 N ATOM 367 CA MET A 337 0.077 7.608 -5.193 1.00 4.69 C ATOM 368 C MET A 337 1.416 8.209 -4.775 1.00 4.24 C ATOM 369 O MET A 337 1.639 8.497 -3.597 1.00 3.85 O ATOM 370 CB MET A 337 -0.894 8.723 -5.583 1.00 5.56 C ATOM 371 CG MET A 337 -2.270 8.222 -5.990 1.00 6.32 C ATOM 372 SD MET A 337 -3.393 9.566 -6.413 1.00 7.23 S ATOM 373 CE MET A 337 -2.542 10.279 -7.819 1.00 8.06 C ATOM 0 H MET A 337 -1.260 7.266 -3.622 1.00 4.13 H new ATOM 0 HA MET A 337 0.240 6.957 -6.052 1.00 4.69 H new ATOM 0 HB2 MET A 337 -1.001 9.409 -4.743 1.00 5.56 H new ATOM 0 HB3 MET A 337 -0.466 9.293 -6.408 1.00 5.56 H new ATOM 0 HG2 MET A 337 -2.172 7.552 -6.844 1.00 6.32 H new ATOM 0 HG3 MET A 337 -2.697 7.638 -5.174 1.00 6.32 H new ATOM 0 HE1 MET A 337 -3.244 10.870 -8.408 1.00 8.06 H new ATOM 0 HE2 MET A 337 -1.733 10.920 -7.468 1.00 8.06 H new ATOM 0 HE3 MET A 337 -2.130 9.482 -8.438 1.00 8.06 H new ATOM 383 N GLY A 338 2.294 8.417 -5.754 1.00 4.64 N ATOM 384 CA GLY A 338 3.619 8.933 -5.482 1.00 4.49 C ATOM 385 C GLY A 338 3.577 10.335 -4.929 1.00 4.59 C ATOM 386 O GLY A 338 4.388 10.704 -4.075 1.00 4.39 O ATOM 0 H GLY A 338 2.105 8.234 -6.739 1.00 4.64 H new ATOM 0 HA2 GLY A 338 4.124 8.278 -4.772 1.00 4.49 H new ATOM 0 HA3 GLY A 338 4.207 8.923 -6.399 1.00 4.49 H new ATOM 390 N MET A 339 2.639 11.124 -5.431 1.00 5.28 N ATOM 391 CA MET A 339 2.452 12.485 -4.958 1.00 5.81 C ATOM 392 C MET A 339 1.981 12.498 -3.505 1.00 5.61 C ATOM 393 O MET A 339 2.214 13.457 -2.771 1.00 6.06 O ATOM 394 CB MET A 339 1.434 13.219 -5.839 1.00 6.87 C ATOM 395 CG MET A 339 1.260 14.686 -5.487 1.00 7.56 C ATOM 396 SD MET A 339 2.746 15.663 -5.798 1.00 8.38 S ATOM 397 CE MET A 339 2.881 15.511 -7.578 1.00 9.13 C ATOM 0 H MET A 339 1.994 10.842 -6.169 1.00 5.28 H new ATOM 0 HA MET A 339 3.413 12.997 -5.016 1.00 5.81 H new ATOM 0 HB2 MET A 339 1.746 13.140 -6.880 1.00 6.87 H new ATOM 0 HB3 MET A 339 0.469 12.719 -5.756 1.00 6.87 H new ATOM 0 HG2 MET A 339 0.433 15.098 -6.065 1.00 7.56 H new ATOM 0 HG3 MET A 339 0.988 14.772 -4.435 1.00 7.56 H new ATOM 0 HE1 MET A 339 3.477 16.336 -7.969 1.00 9.13 H new ATOM 0 HE2 MET A 339 3.363 14.565 -7.827 1.00 9.13 H new ATOM 0 HE3 MET A 339 1.886 15.539 -8.022 1.00 9.13 H new ATOM 407 N LEU A 340 1.331 11.416 -3.088 1.00 5.18 N ATOM 408 CA LEU A 340 0.789 11.321 -1.739 1.00 5.41 C ATOM 409 C LEU A 340 1.826 10.763 -0.769 1.00 5.02 C ATOM 410 O LEU A 340 1.564 10.636 0.427 1.00 5.64 O ATOM 411 CB LEU A 340 -0.459 10.441 -1.716 1.00 5.55 C ATOM 412 CG LEU A 340 -1.570 10.859 -2.677 1.00 6.05 C ATOM 413 CD1 LEU A 340 -2.768 9.929 -2.547 1.00 6.16 C ATOM 414 CD2 LEU A 340 -1.984 12.301 -2.421 1.00 7.07 C ATOM 0 H LEU A 340 1.167 10.592 -3.667 1.00 5.18 H new ATOM 0 HA LEU A 340 0.519 12.329 -1.423 1.00 5.41 H new ATOM 0 HB2 LEU A 340 -0.166 9.417 -1.949 1.00 5.55 H new ATOM 0 HB3 LEU A 340 -0.861 10.435 -0.703 1.00 5.55 H new ATOM 0 HG LEU A 340 -1.188 10.787 -3.695 1.00 6.05 H new ATOM 0 HD11 LEU A 340 -3.549 10.243 -3.239 1.00 6.16 H new ATOM 0 HD12 LEU A 340 -2.464 8.909 -2.781 1.00 6.16 H new ATOM 0 HD13 LEU A 340 -3.150 9.968 -1.527 1.00 6.16 H new ATOM 0 HD21 LEU A 340 -2.776 12.581 -3.115 1.00 7.07 H new ATOM 0 HD22 LEU A 340 -2.347 12.399 -1.398 1.00 7.07 H new ATOM 0 HD23 LEU A 340 -1.126 12.957 -2.566 1.00 7.07 H new ATOM 426 N ALA A 341 2.998 10.429 -1.289 1.00 4.36 N ATOM 427 CA ALA A 341 4.061 9.858 -0.476 1.00 4.43 C ATOM 428 C ALA A 341 5.182 10.868 -0.266 1.00 4.77 C ATOM 429 O ALA A 341 5.395 11.759 -1.092 1.00 5.40 O ATOM 430 CB ALA A 341 4.601 8.596 -1.133 1.00 4.13 C ATOM 0 H ALA A 341 3.237 10.544 -2.274 1.00 4.36 H new ATOM 0 HA ALA A 341 3.649 9.599 0.499 1.00 4.43 H new ATOM 0 HB1 ALA A 341 5.396 8.177 -0.517 1.00 4.13 H new ATOM 0 HB2 ALA A 341 3.798 7.866 -1.235 1.00 4.13 H new ATOM 0 HB3 ALA A 341 4.997 8.840 -2.119 1.00 4.13 H new