USER MOD reduce.3.24.130724 H: found=0, std=0, add=143, rem=0, adj=5 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 180:sc= 0 (180deg=0) USER MOD Single : A 323 MET CE :methyl -163:sc= -0.129 (180deg=-0.564) USER MOD Single : A 327 GLN : amide:sc= -0.118 K(o=-0.12,f=-0.85) USER MOD Single : A 331 GLN : amide:sc= 0.372 X(o=0.37,f=-0.0024) USER MOD Single : A 332 SER OG : rot 72:sc= 0.783 USER MOD Single : A 333 SER OG : rot 180:sc= 0 USER MOD Single : A 336 MET CE :methyl -159:sc= -0.129 (180deg=-0.722) USER MOD Single : A 337 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 339 MET CE :methyl 159:sc= -0.188 (180deg=-0.845) USER MOD ----------------------------------------------------------------- ATOM 149 N ALA A 321 -23.610 0.920 0.345 1.00 4.38 N ATOM 150 CA ALA A 321 -22.809 1.999 0.889 1.00 4.73 C ATOM 151 C ALA A 321 -21.830 1.434 1.901 1.00 4.87 C ATOM 152 O ALA A 321 -20.704 1.908 2.019 1.00 4.83 O ATOM 153 CB ALA A 321 -23.702 3.053 1.528 1.00 5.47 C ATOM 0 HA ALA A 321 -22.251 2.478 0.085 1.00 4.73 H new ATOM 0 HB1 ALA A 321 -23.085 3.856 1.932 1.00 5.47 H new ATOM 0 HB2 ALA A 321 -24.380 3.459 0.777 1.00 5.47 H new ATOM 0 HB3 ALA A 321 -24.281 2.600 2.333 1.00 5.47 H new ATOM 159 N MET A 322 -22.260 0.396 2.616 1.00 5.24 N ATOM 160 CA MET A 322 -21.385 -0.307 3.541 1.00 5.76 C ATOM 161 C MET A 322 -20.258 -0.994 2.777 1.00 5.34 C ATOM 162 O MET A 322 -19.105 -0.988 3.204 1.00 5.57 O ATOM 163 CB MET A 322 -22.189 -1.348 4.318 1.00 6.52 C ATOM 164 CG MET A 322 -23.202 -0.761 5.285 1.00 7.25 C ATOM 165 SD MET A 322 -24.164 -2.034 6.126 1.00 8.01 S ATOM 166 CE MET A 322 -25.198 -1.025 7.184 1.00 8.63 C ATOM 0 H MET A 322 -23.209 0.026 2.570 1.00 5.24 H new ATOM 0 HA MET A 322 -20.954 0.412 4.238 1.00 5.76 H new ATOM 0 HB2 MET A 322 -22.711 -1.990 3.609 1.00 6.52 H new ATOM 0 HB3 MET A 322 -21.499 -1.982 4.874 1.00 6.52 H new ATOM 0 HG2 MET A 322 -22.683 -0.152 6.026 1.00 7.25 H new ATOM 0 HG3 MET A 322 -23.876 -0.098 4.743 1.00 7.25 H new ATOM 0 HE1 MET A 322 -25.854 -1.667 7.772 1.00 8.63 H new ATOM 0 HE2 MET A 322 -24.570 -0.438 7.854 1.00 8.63 H new ATOM 0 HE3 MET A 322 -25.801 -0.355 6.571 1.00 8.63 H new ATOM 176 N MET A 323 -20.603 -1.546 1.621 1.00 4.92 N ATOM 177 CA MET A 323 -19.619 -2.181 0.755 1.00 4.86 C ATOM 178 C MET A 323 -18.861 -1.114 -0.006 1.00 4.19 C ATOM 179 O MET A 323 -17.685 -1.267 -0.321 1.00 4.23 O ATOM 180 CB MET A 323 -20.296 -3.149 -0.220 1.00 5.17 C ATOM 181 CG MET A 323 -21.003 -4.303 0.468 1.00 5.75 C ATOM 182 SD MET A 323 -21.777 -5.447 -0.693 1.00 6.61 S ATOM 183 CE MET A 323 -22.989 -4.384 -1.478 1.00 7.32 C ATOM 0 H MET A 323 -21.557 -1.567 1.261 1.00 4.92 H new ATOM 0 HA MET A 323 -18.924 -2.754 1.369 1.00 4.86 H new ATOM 0 HB2 MET A 323 -21.018 -2.599 -0.824 1.00 5.17 H new ATOM 0 HB3 MET A 323 -19.546 -3.548 -0.904 1.00 5.17 H new ATOM 0 HG2 MET A 323 -20.286 -4.847 1.082 1.00 5.75 H new ATOM 0 HG3 MET A 323 -21.763 -3.907 1.141 1.00 5.75 H new ATOM 0 HE1 MET A 323 -23.734 -4.996 -1.987 1.00 7.32 H new ATOM 0 HE2 MET A 323 -23.478 -3.770 -0.722 1.00 7.32 H new ATOM 0 HE3 MET A 323 -22.492 -3.739 -2.203 1.00 7.32 H new ATOM 193 N ALA A 324 -19.549 -0.013 -0.270 1.00 3.85 N ATOM 194 CA ALA A 324 -18.959 1.121 -0.953 1.00 3.64 C ATOM 195 C ALA A 324 -17.841 1.726 -0.108 1.00 3.69 C ATOM 196 O ALA A 324 -16.783 2.089 -0.622 1.00 3.64 O ATOM 197 CB ALA A 324 -20.039 2.154 -1.241 1.00 3.87 C ATOM 0 H ALA A 324 -20.529 0.116 -0.016 1.00 3.85 H new ATOM 0 HA ALA A 324 -18.525 0.791 -1.897 1.00 3.64 H new ATOM 0 HB1 ALA A 324 -19.598 3.008 -1.755 1.00 3.87 H new ATOM 0 HB2 ALA A 324 -20.809 1.709 -1.872 1.00 3.87 H new ATOM 0 HB3 ALA A 324 -20.485 2.485 -0.303 1.00 3.87 H new ATOM 203 N ALA A 325 -18.079 1.804 1.197 1.00 4.10 N ATOM 204 CA ALA A 325 -17.093 2.319 2.134 1.00 4.50 C ATOM 205 C ALA A 325 -15.905 1.370 2.257 1.00 4.36 C ATOM 206 O ALA A 325 -14.767 1.804 2.444 1.00 4.39 O ATOM 207 CB ALA A 325 -17.730 2.540 3.496 1.00 5.40 C ATOM 0 H ALA A 325 -18.955 1.514 1.631 1.00 4.10 H new ATOM 0 HA ALA A 325 -16.728 3.272 1.752 1.00 4.50 H new ATOM 0 HB1 ALA A 325 -16.982 2.926 4.189 1.00 5.40 H new ATOM 0 HB2 ALA A 325 -18.545 3.258 3.404 1.00 5.40 H new ATOM 0 HB3 ALA A 325 -18.121 1.595 3.873 1.00 5.40 H new ATOM 213 N ALA A 326 -16.176 0.074 2.159 1.00 4.45 N ATOM 214 CA ALA A 326 -15.129 -0.937 2.219 1.00 4.76 C ATOM 215 C ALA A 326 -14.241 -0.860 0.982 1.00 4.25 C ATOM 216 O ALA A 326 -13.016 -0.961 1.072 1.00 4.39 O ATOM 217 CB ALA A 326 -15.737 -2.323 2.365 1.00 5.39 C ATOM 0 H ALA A 326 -17.116 -0.302 2.037 1.00 4.45 H new ATOM 0 HA ALA A 326 -14.509 -0.744 3.094 1.00 4.76 H new ATOM 0 HB1 ALA A 326 -14.941 -3.067 2.408 1.00 5.39 H new ATOM 0 HB2 ALA A 326 -16.326 -2.367 3.281 1.00 5.39 H new ATOM 0 HB3 ALA A 326 -16.381 -2.530 1.510 1.00 5.39 H new ATOM 223 N GLN A 327 -14.866 -0.670 -0.172 1.00 3.89 N ATOM 224 CA GLN A 327 -14.134 -0.518 -1.424 1.00 3.88 C ATOM 225 C GLN A 327 -13.337 0.784 -1.429 1.00 3.54 C ATOM 226 O GLN A 327 -12.186 0.820 -1.867 1.00 3.70 O ATOM 227 CB GLN A 327 -15.098 -0.556 -2.611 1.00 4.13 C ATOM 228 CG GLN A 327 -15.716 -1.926 -2.848 1.00 4.57 C ATOM 229 CD GLN A 327 -14.685 -2.969 -3.223 1.00 5.04 C ATOM 230 OE1 GLN A 327 -13.660 -2.654 -3.829 1.00 5.37 O ATOM 231 NE2 GLN A 327 -14.950 -4.216 -2.880 1.00 5.52 N ATOM 0 H GLN A 327 -15.880 -0.617 -0.268 1.00 3.89 H new ATOM 0 HA GLN A 327 -13.434 -1.349 -1.515 1.00 3.88 H new ATOM 0 HB2 GLN A 327 -15.895 0.169 -2.445 1.00 4.13 H new ATOM 0 HB3 GLN A 327 -14.566 -0.246 -3.511 1.00 4.13 H new ATOM 0 HG2 GLN A 327 -16.240 -2.245 -1.947 1.00 4.57 H new ATOM 0 HG3 GLN A 327 -16.460 -1.853 -3.641 1.00 4.57 H new ATOM 0 HE21 GLN A 327 -15.811 -4.435 -2.378 1.00 5.52 H new ATOM 0 HE22 GLN A 327 -14.294 -4.960 -3.117 1.00 5.52 H new ATOM 240 N ALA A 328 -13.950 1.847 -0.917 1.00 3.40 N ATOM 241 CA ALA A 328 -13.296 3.148 -0.831 1.00 3.60 C ATOM 242 C ALA A 328 -12.140 3.111 0.165 1.00 3.61 C ATOM 243 O ALA A 328 -11.205 3.913 0.083 1.00 3.68 O ATOM 244 CB ALA A 328 -14.302 4.218 -0.438 1.00 4.16 C ATOM 0 H ALA A 328 -14.903 1.832 -0.554 1.00 3.40 H new ATOM 0 HA ALA A 328 -12.890 3.393 -1.812 1.00 3.60 H new ATOM 0 HB1 ALA A 328 -13.801 5.184 -0.377 1.00 4.16 H new ATOM 0 HB2 ALA A 328 -15.093 4.266 -1.186 1.00 4.16 H new ATOM 0 HB3 ALA A 328 -14.734 3.972 0.532 1.00 4.16 H new ATOM 250 N ALA A 329 -12.209 2.176 1.107 1.00 3.87 N ATOM 251 CA ALA A 329 -11.144 1.992 2.081 1.00 4.31 C ATOM 252 C ALA A 329 -9.860 1.557 1.391 1.00 4.02 C ATOM 253 O ALA A 329 -8.775 2.011 1.739 1.00 4.18 O ATOM 254 CB ALA A 329 -11.546 0.973 3.134 1.00 5.14 C ATOM 0 H ALA A 329 -12.994 1.534 1.215 1.00 3.87 H new ATOM 0 HA ALA A 329 -10.969 2.947 2.576 1.00 4.31 H new ATOM 0 HB1 ALA A 329 -10.734 0.852 3.851 1.00 5.14 H new ATOM 0 HB2 ALA A 329 -12.440 1.319 3.653 1.00 5.14 H new ATOM 0 HB3 ALA A 329 -11.752 0.016 2.654 1.00 5.14 H new ATOM 260 N LEU A 330 -9.996 0.688 0.397 1.00 3.86 N ATOM 261 CA LEU A 330 -8.855 0.234 -0.385 1.00 4.05 C ATOM 262 C LEU A 330 -8.202 1.423 -1.081 1.00 3.61 C ATOM 263 O LEU A 330 -6.982 1.545 -1.111 1.00 3.83 O ATOM 264 CB LEU A 330 -9.300 -0.826 -1.410 1.00 4.52 C ATOM 265 CG LEU A 330 -8.177 -1.575 -2.143 1.00 5.18 C ATOM 266 CD1 LEU A 330 -8.709 -2.872 -2.725 1.00 5.96 C ATOM 267 CD2 LEU A 330 -7.579 -0.727 -3.255 1.00 5.66 C ATOM 0 H LEU A 330 -10.888 0.283 0.114 1.00 3.86 H new ATOM 0 HA LEU A 330 -8.123 -0.225 0.280 1.00 4.05 H new ATOM 0 HB2 LEU A 330 -9.922 -1.559 -0.896 1.00 4.52 H new ATOM 0 HB3 LEU A 330 -9.930 -0.339 -2.155 1.00 4.52 H new ATOM 0 HG LEU A 330 -7.393 -1.792 -1.417 1.00 5.18 H new ATOM 0 HD11 LEU A 330 -7.905 -3.395 -3.243 1.00 5.96 H new ATOM 0 HD12 LEU A 330 -9.093 -3.501 -1.922 1.00 5.96 H new ATOM 0 HD13 LEU A 330 -9.511 -2.653 -3.429 1.00 5.96 H new ATOM 0 HD21 LEU A 330 -6.787 -1.286 -3.754 1.00 5.66 H new ATOM 0 HD22 LEU A 330 -8.355 -0.474 -3.977 1.00 5.66 H new ATOM 0 HD23 LEU A 330 -7.165 0.188 -2.832 1.00 5.66 H new ATOM 279 N GLN A 331 -9.038 2.304 -1.617 1.00 3.29 N ATOM 280 CA GLN A 331 -8.577 3.509 -2.307 1.00 3.38 C ATOM 281 C GLN A 331 -7.818 4.427 -1.351 1.00 3.36 C ATOM 282 O GLN A 331 -6.965 5.212 -1.767 1.00 3.53 O ATOM 283 CB GLN A 331 -9.784 4.237 -2.928 1.00 3.75 C ATOM 284 CG GLN A 331 -9.446 5.548 -3.632 1.00 4.36 C ATOM 285 CD GLN A 331 -9.808 6.772 -2.805 1.00 4.72 C ATOM 286 OE1 GLN A 331 -10.925 7.284 -2.886 1.00 5.26 O ATOM 287 NE2 GLN A 331 -8.866 7.253 -2.014 1.00 4.88 N ATOM 0 H GLN A 331 -10.053 2.206 -1.587 1.00 3.29 H new ATOM 0 HA GLN A 331 -7.888 3.223 -3.102 1.00 3.38 H new ATOM 0 HB2 GLN A 331 -10.264 3.570 -3.644 1.00 3.75 H new ATOM 0 HB3 GLN A 331 -10.512 4.440 -2.143 1.00 3.75 H new ATOM 0 HG2 GLN A 331 -8.380 5.570 -3.857 1.00 4.36 H new ATOM 0 HG3 GLN A 331 -9.974 5.590 -4.585 1.00 4.36 H new ATOM 0 HE21 GLN A 331 -7.953 6.800 -1.975 1.00 4.88 H new ATOM 0 HE22 GLN A 331 -9.052 8.077 -1.442 1.00 4.88 H new ATOM 296 N SER A 332 -8.135 4.331 -0.070 1.00 3.52 N ATOM 297 CA SER A 332 -7.498 5.172 0.932 1.00 4.01 C ATOM 298 C SER A 332 -6.249 4.496 1.499 1.00 4.13 C ATOM 299 O SER A 332 -5.248 5.155 1.782 1.00 4.40 O ATOM 300 CB SER A 332 -8.495 5.472 2.055 1.00 4.82 C ATOM 301 OG SER A 332 -9.732 5.929 1.528 1.00 5.25 O ATOM 0 H SER A 332 -8.828 3.681 0.301 1.00 3.52 H new ATOM 0 HA SER A 332 -7.190 6.106 0.461 1.00 4.01 H new ATOM 0 HB2 SER A 332 -8.659 4.574 2.650 1.00 4.82 H new ATOM 0 HB3 SER A 332 -8.079 6.226 2.723 1.00 4.82 H new ATOM 0 HG SER A 332 -10.204 5.181 1.106 1.00 5.25 H new ATOM 307 N SER A 333 -6.308 3.178 1.649 1.00 4.24 N ATOM 308 CA SER A 333 -5.202 2.418 2.197 1.00 4.87 C ATOM 309 C SER A 333 -4.093 2.235 1.166 1.00 4.69 C ATOM 310 O SER A 333 -2.908 2.313 1.495 1.00 5.07 O ATOM 311 CB SER A 333 -5.688 1.051 2.695 1.00 5.50 C ATOM 312 OG SER A 333 -4.636 0.304 3.290 1.00 6.18 O ATOM 0 H SER A 333 -7.119 2.614 1.395 1.00 4.24 H new ATOM 0 HA SER A 333 -4.795 2.979 3.038 1.00 4.87 H new ATOM 0 HB2 SER A 333 -6.490 1.192 3.420 1.00 5.50 H new ATOM 0 HB3 SER A 333 -6.108 0.488 1.861 1.00 5.50 H new ATOM 0 HG SER A 333 -4.981 -0.560 3.597 1.00 6.18 H new ATOM 318 N TRP A 334 -4.482 1.978 -0.074 1.00 4.36 N ATOM 319 CA TRP A 334 -3.529 1.708 -1.135 1.00 4.61 C ATOM 320 C TRP A 334 -3.654 2.749 -2.236 1.00 4.24 C ATOM 321 O TRP A 334 -4.612 3.522 -2.260 1.00 3.98 O ATOM 322 CB TRP A 334 -3.750 0.302 -1.692 1.00 5.51 C ATOM 323 CG TRP A 334 -3.708 -0.754 -0.632 1.00 6.03 C ATOM 324 CD1 TRP A 334 -4.777 -1.358 -0.045 1.00 6.54 C ATOM 325 CD2 TRP A 334 -2.539 -1.317 -0.023 1.00 6.46 C ATOM 326 NE1 TRP A 334 -4.348 -2.256 0.902 1.00 7.16 N ATOM 327 CE2 TRP A 334 -2.978 -2.257 0.928 1.00 7.11 C ATOM 328 CE3 TRP A 334 -1.164 -1.119 -0.189 1.00 6.66 C ATOM 329 CZ2 TRP A 334 -2.092 -2.998 1.707 1.00 7.83 C ATOM 330 CZ3 TRP A 334 -0.286 -1.854 0.585 1.00 7.45 C ATOM 331 CH2 TRP A 334 -0.752 -2.785 1.521 1.00 7.97 C ATOM 0 H TRP A 334 -5.458 1.951 -0.369 1.00 4.36 H new ATOM 0 HA TRP A 334 -2.520 1.764 -0.727 1.00 4.61 H new ATOM 0 HB2 TRP A 334 -4.714 0.264 -2.198 1.00 5.51 H new ATOM 0 HB3 TRP A 334 -2.988 0.089 -2.441 1.00 5.51 H new ATOM 0 HD1 TRP A 334 -5.811 -1.160 -0.288 1.00 6.54 H new ATOM 0 HE1 TRP A 334 -4.952 -2.830 1.491 1.00 7.16 H new ATOM 0 HE3 TRP A 334 -0.795 -0.404 -0.910 1.00 6.66 H new ATOM 0 HZ2 TRP A 334 -2.449 -3.715 2.432 1.00 7.83 H new ATOM 0 HZ3 TRP A 334 0.777 -1.708 0.466 1.00 7.45 H new ATOM 0 HH2 TRP A 334 -0.040 -3.347 2.108 1.00 7.97 H new ATOM 342 N GLY A 335 -2.696 2.760 -3.150 1.00 4.55 N ATOM 343 CA GLY A 335 -2.639 3.819 -4.134 1.00 4.68 C ATOM 344 C GLY A 335 -2.225 5.121 -3.486 1.00 4.16 C ATOM 345 O GLY A 335 -2.849 6.162 -3.702 1.00 4.48 O ATOM 0 H GLY A 335 -1.960 2.058 -3.228 1.00 4.55 H new ATOM 0 HA2 GLY A 335 -1.931 3.556 -4.920 1.00 4.68 H new ATOM 0 HA3 GLY A 335 -3.613 3.936 -4.609 1.00 4.68 H new ATOM 349 N MET A 336 -1.172 5.047 -2.675 1.00 3.70 N ATOM 350 CA MET A 336 -0.699 6.187 -1.903 1.00 3.47 C ATOM 351 C MET A 336 -0.321 7.350 -2.813 1.00 3.74 C ATOM 352 O MET A 336 0.257 7.155 -3.883 1.00 4.01 O ATOM 353 CB MET A 336 0.508 5.769 -1.060 1.00 3.41 C ATOM 354 CG MET A 336 1.074 6.888 -0.197 1.00 3.73 C ATOM 355 SD MET A 336 2.469 6.352 0.813 1.00 4.20 S ATOM 356 CE MET A 336 1.693 5.097 1.831 1.00 5.08 C ATOM 0 H MET A 336 -0.626 4.197 -2.537 1.00 3.70 H new ATOM 0 HA MET A 336 -1.506 6.519 -1.250 1.00 3.47 H new ATOM 0 HB2 MET A 336 0.219 4.938 -0.417 1.00 3.41 H new ATOM 0 HB3 MET A 336 1.292 5.402 -1.722 1.00 3.41 H new ATOM 0 HG2 MET A 336 1.390 7.711 -0.838 1.00 3.73 H new ATOM 0 HG3 MET A 336 0.288 7.273 0.452 1.00 3.73 H new ATOM 0 HE1 MET A 336 2.288 4.938 2.730 1.00 5.08 H new ATOM 0 HE2 MET A 336 0.692 5.424 2.112 1.00 5.08 H new ATOM 0 HE3 MET A 336 1.626 4.164 1.271 1.00 5.08 H new ATOM 366 N MET A 337 -0.671 8.555 -2.386 1.00 4.13 N ATOM 367 CA MET A 337 -0.331 9.752 -3.135 1.00 4.69 C ATOM 368 C MET A 337 1.153 10.057 -2.973 1.00 4.24 C ATOM 369 O MET A 337 1.664 10.152 -1.857 1.00 3.85 O ATOM 370 CB MET A 337 -1.166 10.944 -2.656 1.00 5.56 C ATOM 371 CG MET A 337 -2.668 10.742 -2.792 1.00 6.32 C ATOM 372 SD MET A 337 -3.185 10.506 -4.503 1.00 7.23 S ATOM 373 CE MET A 337 -4.950 10.276 -4.293 1.00 8.06 C ATOM 0 H MET A 337 -1.190 8.728 -1.525 1.00 4.13 H new ATOM 0 HA MET A 337 -0.551 9.578 -4.188 1.00 4.69 H new ATOM 0 HB2 MET A 337 -0.930 11.143 -1.611 1.00 5.56 H new ATOM 0 HB3 MET A 337 -0.876 11.829 -3.223 1.00 5.56 H new ATOM 0 HG2 MET A 337 -2.969 9.876 -2.203 1.00 6.32 H new ATOM 0 HG3 MET A 337 -3.186 11.606 -2.376 1.00 6.32 H new ATOM 0 HE1 MET A 337 -5.415 10.118 -5.266 1.00 8.06 H new ATOM 0 HE2 MET A 337 -5.131 9.408 -3.659 1.00 8.06 H new ATOM 0 HE3 MET A 337 -5.379 11.162 -3.826 1.00 8.06 H new ATOM 383 N GLY A 338 1.828 10.214 -4.103 1.00 4.64 N ATOM 384 CA GLY A 338 3.256 10.446 -4.116 1.00 4.49 C ATOM 385 C GLY A 338 3.634 11.766 -3.499 1.00 4.59 C ATOM 386 O GLY A 338 4.678 11.887 -2.859 1.00 4.39 O ATOM 0 H GLY A 338 1.400 10.184 -5.028 1.00 4.64 H new ATOM 0 HA2 GLY A 338 3.756 9.641 -3.577 1.00 4.49 H new ATOM 0 HA3 GLY A 338 3.616 10.413 -5.144 1.00 4.49 H new ATOM 390 N MET A 339 2.791 12.767 -3.712 1.00 5.28 N ATOM 391 CA MET A 339 3.056 14.110 -3.220 1.00 5.81 C ATOM 392 C MET A 339 3.007 14.161 -1.687 1.00 5.61 C ATOM 393 O MET A 339 3.420 15.146 -1.079 1.00 6.06 O ATOM 394 CB MET A 339 2.056 15.110 -3.820 1.00 6.87 C ATOM 395 CG MET A 339 2.369 16.567 -3.492 1.00 7.56 C ATOM 396 SD MET A 339 1.162 17.720 -4.179 1.00 8.38 S ATOM 397 CE MET A 339 -0.341 17.150 -3.386 1.00 9.13 C ATOM 0 H MET A 339 1.914 12.673 -4.225 1.00 5.28 H new ATOM 0 HA MET A 339 4.062 14.388 -3.534 1.00 5.81 H new ATOM 0 HB2 MET A 339 2.039 14.987 -4.903 1.00 6.87 H new ATOM 0 HB3 MET A 339 1.056 14.872 -3.456 1.00 6.87 H new ATOM 0 HG2 MET A 339 2.406 16.690 -2.410 1.00 7.56 H new ATOM 0 HG3 MET A 339 3.359 16.815 -3.875 1.00 7.56 H new ATOM 0 HE1 MET A 339 -1.084 17.948 -3.398 1.00 9.13 H new ATOM 0 HE2 MET A 339 -0.730 16.284 -3.922 1.00 9.13 H new ATOM 0 HE3 MET A 339 -0.125 16.871 -2.355 1.00 9.13 H new ATOM 407 N LEU A 340 2.506 13.100 -1.060 1.00 5.18 N ATOM 408 CA LEU A 340 2.457 13.036 0.399 1.00 5.41 C ATOM 409 C LEU A 340 3.840 12.744 0.971 1.00 5.02 C ATOM 410 O LEU A 340 4.115 13.023 2.140 1.00 5.64 O ATOM 411 CB LEU A 340 1.462 11.978 0.873 1.00 5.55 C ATOM 412 CG LEU A 340 0.013 12.198 0.432 1.00 6.05 C ATOM 413 CD1 LEU A 340 -0.878 11.091 0.972 1.00 6.16 C ATOM 414 CD2 LEU A 340 -0.490 13.557 0.894 1.00 7.07 C ATOM 0 H LEU A 340 2.131 12.279 -1.534 1.00 5.18 H new ATOM 0 HA LEU A 340 2.122 14.008 0.761 1.00 5.41 H new ATOM 0 HB2 LEU A 340 1.791 11.005 0.509 1.00 5.55 H new ATOM 0 HB3 LEU A 340 1.491 11.938 1.962 1.00 5.55 H new ATOM 0 HG LEU A 340 -0.021 12.173 -0.657 1.00 6.05 H new ATOM 0 HD11 LEU A 340 -1.905 11.261 0.650 1.00 6.16 H new ATOM 0 HD12 LEU A 340 -0.533 10.129 0.593 1.00 6.16 H new ATOM 0 HD13 LEU A 340 -0.835 11.088 2.061 1.00 6.16 H new ATOM 0 HD21 LEU A 340 -1.522 13.693 0.570 1.00 7.07 H new ATOM 0 HD22 LEU A 340 -0.441 13.613 1.981 1.00 7.07 H new ATOM 0 HD23 LEU A 340 0.132 14.341 0.462 1.00 7.07 H new ATOM 426 N ALA A 341 4.709 12.189 0.139 1.00 4.36 N ATOM 427 CA ALA A 341 6.067 11.876 0.548 1.00 4.43 C ATOM 428 C ALA A 341 7.019 12.978 0.099 1.00 4.77 C ATOM 429 O ALA A 341 7.223 13.191 -1.097 1.00 5.40 O ATOM 430 CB ALA A 341 6.499 10.533 -0.019 1.00 4.13 C ATOM 0 H ALA A 341 4.495 11.946 -0.828 1.00 4.36 H new ATOM 0 HA ALA A 341 6.097 11.813 1.636 1.00 4.43 H new ATOM 0 HB1 ALA A 341 7.519 10.315 0.298 1.00 4.13 H new ATOM 0 HB2 ALA A 341 5.831 9.752 0.346 1.00 4.13 H new ATOM 0 HB3 ALA A 341 6.457 10.567 -1.108 1.00 4.13 H new