USER MOD reduce.3.24.130724 H: found=0, std=0, add=143, rem=0, adj=4 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 155:sc= -0.351 (180deg=-1.32) USER MOD Single : A 323 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 327 GLN : amide:sc= 0 K(o=0,f=-0.74) USER MOD Single : A 331 GLN :FLIP amide:sc= 0 F(o=-0.7,f=0) USER MOD Single : A 332 SER OG : rot 180:sc= 0 USER MOD Single : A 333 SER OG : rot 180:sc= 0 USER MOD Single : A 336 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 337 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 339 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 149 N ALA A 321 -23.779 0.166 1.811 1.00 4.38 N ATOM 150 CA ALA A 321 -23.127 1.389 2.242 1.00 4.73 C ATOM 151 C ALA A 321 -21.791 1.051 2.880 1.00 4.87 C ATOM 152 O ALA A 321 -20.755 1.592 2.504 1.00 4.83 O ATOM 153 CB ALA A 321 -24.011 2.151 3.217 1.00 5.47 C ATOM 0 HA ALA A 321 -22.956 2.028 1.376 1.00 4.73 H new ATOM 0 HB1 ALA A 321 -23.505 3.065 3.529 1.00 5.47 H new ATOM 0 HB2 ALA A 321 -24.953 2.405 2.732 1.00 5.47 H new ATOM 0 HB3 ALA A 321 -24.209 1.530 4.090 1.00 5.47 H new ATOM 159 N MET A 322 -21.822 0.122 3.828 1.00 5.24 N ATOM 160 CA MET A 322 -20.605 -0.371 4.461 1.00 5.76 C ATOM 161 C MET A 322 -19.729 -1.102 3.447 1.00 5.34 C ATOM 162 O MET A 322 -18.506 -0.964 3.450 1.00 5.57 O ATOM 163 CB MET A 322 -20.970 -1.322 5.599 1.00 6.52 C ATOM 164 CG MET A 322 -19.773 -2.026 6.216 1.00 7.25 C ATOM 165 SD MET A 322 -20.249 -3.295 7.406 1.00 8.01 S ATOM 166 CE MET A 322 -21.242 -4.363 6.365 1.00 8.63 C ATOM 0 H MET A 322 -22.680 -0.306 4.176 1.00 5.24 H new ATOM 0 HA MET A 322 -20.048 0.479 4.855 1.00 5.76 H new ATOM 0 HB2 MET A 322 -21.491 -0.762 6.376 1.00 6.52 H new ATOM 0 HB3 MET A 322 -21.667 -2.071 5.225 1.00 6.52 H new ATOM 0 HG2 MET A 322 -19.177 -2.481 5.425 1.00 7.25 H new ATOM 0 HG3 MET A 322 -19.139 -1.290 6.710 1.00 7.25 H new ATOM 0 HE1 MET A 322 -21.244 -5.373 6.776 1.00 8.63 H new ATOM 0 HE2 MET A 322 -22.264 -3.985 6.326 1.00 8.63 H new ATOM 0 HE3 MET A 322 -20.823 -4.382 5.359 1.00 8.63 H new ATOM 176 N MET A 323 -20.371 -1.855 2.560 1.00 4.92 N ATOM 177 CA MET A 323 -19.661 -2.569 1.505 1.00 4.86 C ATOM 178 C MET A 323 -19.179 -1.581 0.455 1.00 4.19 C ATOM 179 O MET A 323 -18.125 -1.759 -0.159 1.00 4.23 O ATOM 180 CB MET A 323 -20.573 -3.623 0.864 1.00 5.17 C ATOM 181 CG MET A 323 -21.019 -4.709 1.830 1.00 5.75 C ATOM 182 SD MET A 323 -22.179 -5.875 1.089 1.00 6.61 S ATOM 183 CE MET A 323 -22.443 -6.992 2.464 1.00 7.32 C ATOM 0 H MET A 323 -21.382 -1.987 2.551 1.00 4.92 H new ATOM 0 HA MET A 323 -18.800 -3.078 1.939 1.00 4.86 H new ATOM 0 HB2 MET A 323 -21.454 -3.129 0.454 1.00 5.17 H new ATOM 0 HB3 MET A 323 -20.049 -4.085 0.028 1.00 5.17 H new ATOM 0 HG2 MET A 323 -20.144 -5.252 2.187 1.00 5.75 H new ATOM 0 HG3 MET A 323 -21.484 -4.246 2.700 1.00 5.75 H new ATOM 0 HE1 MET A 323 -23.141 -7.775 2.168 1.00 7.32 H new ATOM 0 HE2 MET A 323 -21.494 -7.442 2.755 1.00 7.32 H new ATOM 0 HE3 MET A 323 -22.856 -6.439 3.308 1.00 7.32 H new ATOM 193 N ALA A 324 -19.960 -0.524 0.282 1.00 3.85 N ATOM 194 CA ALA A 324 -19.647 0.532 -0.665 1.00 3.64 C ATOM 195 C ALA A 324 -18.447 1.346 -0.189 1.00 3.69 C ATOM 196 O ALA A 324 -17.575 1.715 -0.979 1.00 3.64 O ATOM 197 CB ALA A 324 -20.865 1.427 -0.842 1.00 3.87 C ATOM 0 H ALA A 324 -20.829 -0.376 0.796 1.00 3.85 H new ATOM 0 HA ALA A 324 -19.387 0.085 -1.625 1.00 3.64 H new ATOM 0 HB1 ALA A 324 -20.633 2.221 -1.552 1.00 3.87 H new ATOM 0 HB2 ALA A 324 -21.700 0.835 -1.218 1.00 3.87 H new ATOM 0 HB3 ALA A 324 -21.136 1.867 0.118 1.00 3.87 H new ATOM 203 N ALA A 325 -18.405 1.613 1.109 1.00 4.10 N ATOM 204 CA ALA A 325 -17.311 2.372 1.699 1.00 4.50 C ATOM 205 C ALA A 325 -16.036 1.540 1.769 1.00 4.36 C ATOM 206 O ALA A 325 -14.937 2.063 1.601 1.00 4.39 O ATOM 207 CB ALA A 325 -17.701 2.870 3.082 1.00 5.40 C ATOM 0 H ALA A 325 -19.118 1.314 1.775 1.00 4.10 H new ATOM 0 HA ALA A 325 -17.112 3.232 1.059 1.00 4.50 H new ATOM 0 HB1 ALA A 325 -16.874 3.436 3.512 1.00 5.40 H new ATOM 0 HB2 ALA A 325 -18.578 3.512 3.003 1.00 5.40 H new ATOM 0 HB3 ALA A 325 -17.931 2.019 3.724 1.00 5.40 H new ATOM 213 N ALA A 326 -16.190 0.241 2.006 1.00 4.45 N ATOM 214 CA ALA A 326 -15.051 -0.667 2.094 1.00 4.76 C ATOM 215 C ALA A 326 -14.238 -0.658 0.804 1.00 4.25 C ATOM 216 O ALA A 326 -13.006 -0.643 0.831 1.00 4.39 O ATOM 217 CB ALA A 326 -15.527 -2.076 2.412 1.00 5.39 C ATOM 0 H ALA A 326 -17.096 -0.208 2.141 1.00 4.45 H new ATOM 0 HA ALA A 326 -14.403 -0.322 2.900 1.00 4.76 H new ATOM 0 HB1 ALA A 326 -14.668 -2.745 2.475 1.00 5.39 H new ATOM 0 HB2 ALA A 326 -16.057 -2.075 3.365 1.00 5.39 H new ATOM 0 HB3 ALA A 326 -16.197 -2.420 1.624 1.00 5.39 H new ATOM 223 N GLN A 327 -14.938 -0.642 -0.324 1.00 3.89 N ATOM 224 CA GLN A 327 -14.289 -0.640 -1.629 1.00 3.88 C ATOM 225 C GLN A 327 -13.556 0.680 -1.865 1.00 3.54 C ATOM 226 O GLN A 327 -12.508 0.719 -2.509 1.00 3.70 O ATOM 227 CB GLN A 327 -15.330 -0.875 -2.726 1.00 4.13 C ATOM 228 CG GLN A 327 -14.733 -1.079 -4.108 1.00 4.57 C ATOM 229 CD GLN A 327 -15.792 -1.313 -5.165 1.00 5.04 C ATOM 230 OE1 GLN A 327 -16.868 -1.848 -4.882 1.00 5.37 O ATOM 231 NE2 GLN A 327 -15.497 -0.923 -6.394 1.00 5.52 N ATOM 0 H GLN A 327 -15.957 -0.630 -0.361 1.00 3.89 H new ATOM 0 HA GLN A 327 -13.555 -1.445 -1.656 1.00 3.88 H new ATOM 0 HB2 GLN A 327 -15.926 -1.750 -2.466 1.00 4.13 H new ATOM 0 HB3 GLN A 327 -16.010 -0.023 -2.757 1.00 4.13 H new ATOM 0 HG2 GLN A 327 -14.141 -0.204 -4.378 1.00 4.57 H new ATOM 0 HG3 GLN A 327 -14.052 -1.930 -4.085 1.00 4.57 H new ATOM 0 HE21 GLN A 327 -14.597 -0.484 -6.588 1.00 5.52 H new ATOM 0 HE22 GLN A 327 -16.170 -1.061 -7.148 1.00 5.52 H new ATOM 240 N ALA A 328 -14.106 1.758 -1.326 1.00 3.40 N ATOM 241 CA ALA A 328 -13.498 3.075 -1.465 1.00 3.60 C ATOM 242 C ALA A 328 -12.327 3.244 -0.502 1.00 3.61 C ATOM 243 O ALA A 328 -11.377 3.979 -0.782 1.00 3.68 O ATOM 244 CB ALA A 328 -14.533 4.161 -1.235 1.00 4.16 C ATOM 0 H ALA A 328 -14.973 1.748 -0.788 1.00 3.40 H new ATOM 0 HA ALA A 328 -13.114 3.165 -2.481 1.00 3.60 H new ATOM 0 HB1 ALA A 328 -14.064 5.139 -1.342 1.00 4.16 H new ATOM 0 HB2 ALA A 328 -15.334 4.061 -1.967 1.00 4.16 H new ATOM 0 HB3 ALA A 328 -14.945 4.064 -0.230 1.00 4.16 H new ATOM 250 N ALA A 329 -12.398 2.548 0.628 1.00 3.87 N ATOM 251 CA ALA A 329 -11.364 2.617 1.656 1.00 4.31 C ATOM 252 C ALA A 329 -10.025 2.109 1.132 1.00 4.02 C ATOM 253 O ALA A 329 -8.968 2.473 1.650 1.00 4.18 O ATOM 254 CB ALA A 329 -11.787 1.824 2.885 1.00 5.14 C ATOM 0 H ALA A 329 -13.170 1.922 0.857 1.00 3.87 H new ATOM 0 HA ALA A 329 -11.238 3.663 1.935 1.00 4.31 H new ATOM 0 HB1 ALA A 329 -11.006 1.884 3.643 1.00 5.14 H new ATOM 0 HB2 ALA A 329 -12.713 2.238 3.284 1.00 5.14 H new ATOM 0 HB3 ALA A 329 -11.945 0.781 2.609 1.00 5.14 H new ATOM 260 N LEU A 330 -10.079 1.276 0.098 1.00 3.86 N ATOM 261 CA LEU A 330 -8.879 0.741 -0.530 1.00 4.05 C ATOM 262 C LEU A 330 -7.994 1.864 -1.061 1.00 3.61 C ATOM 263 O LEU A 330 -6.771 1.740 -1.102 1.00 3.83 O ATOM 264 CB LEU A 330 -9.262 -0.205 -1.669 1.00 4.52 C ATOM 265 CG LEU A 330 -10.122 -1.400 -1.258 1.00 5.18 C ATOM 266 CD1 LEU A 330 -10.431 -2.275 -2.462 1.00 5.96 C ATOM 267 CD2 LEU A 330 -9.427 -2.202 -0.170 1.00 5.66 C ATOM 0 H LEU A 330 -10.950 0.955 -0.325 1.00 3.86 H new ATOM 0 HA LEU A 330 -8.317 0.189 0.223 1.00 4.05 H new ATOM 0 HB2 LEU A 330 -9.798 0.364 -2.429 1.00 4.52 H new ATOM 0 HB3 LEU A 330 -8.349 -0.577 -2.134 1.00 4.52 H new ATOM 0 HG LEU A 330 -11.066 -1.028 -0.859 1.00 5.18 H new ATOM 0 HD11 LEU A 330 -11.044 -3.120 -2.150 1.00 5.96 H new ATOM 0 HD12 LEU A 330 -10.971 -1.691 -3.207 1.00 5.96 H new ATOM 0 HD13 LEU A 330 -9.500 -2.642 -2.894 1.00 5.96 H new ATOM 0 HD21 LEU A 330 -10.051 -3.050 0.112 1.00 5.66 H new ATOM 0 HD22 LEU A 330 -8.469 -2.565 -0.541 1.00 5.66 H new ATOM 0 HD23 LEU A 330 -9.262 -1.567 0.701 1.00 5.66 H new ATOM 279 N GLN A 331 -8.630 2.969 -1.432 1.00 3.29 N ATOM 280 CA GLN A 331 -7.936 4.128 -1.980 1.00 3.38 C ATOM 281 C GLN A 331 -7.014 4.754 -0.931 1.00 3.36 C ATOM 282 O GLN A 331 -6.000 5.374 -1.262 1.00 3.53 O ATOM 283 CB GLN A 331 -8.973 5.144 -2.467 1.00 3.75 C ATOM 284 CG GLN A 331 -8.387 6.380 -3.123 1.00 4.36 C ATOM 285 CD GLN A 331 -9.449 7.248 -3.776 1.00 4.72 C ATOM 286 OE1 GLN A 331 -10.659 7.234 -3.227 1.00 5.26 O flip ATOM 287 NE2 GLN A 331 -9.187 7.924 -4.769 1.00 4.88 N flip ATOM 0 H GLN A 331 -9.641 3.087 -1.361 1.00 3.29 H new ATOM 0 HA GLN A 331 -7.314 3.815 -2.819 1.00 3.38 H new ATOM 0 HB2 GLN A 331 -9.638 4.653 -3.177 1.00 3.75 H new ATOM 0 HB3 GLN A 331 -9.584 5.454 -1.620 1.00 3.75 H new ATOM 0 HG2 GLN A 331 -7.852 6.966 -2.375 1.00 4.36 H new ATOM 0 HG3 GLN A 331 -7.657 6.078 -3.874 1.00 4.36 H new ATOM 0 HE21 GLN A 331 -8.246 7.909 -5.162 1.00 4.88 H new ATOM 0 HE22 GLN A 331 -9.911 8.500 -5.199 1.00 4.88 H new ATOM 296 N SER A 332 -7.375 4.591 0.336 1.00 3.52 N ATOM 297 CA SER A 332 -6.559 5.095 1.429 1.00 4.01 C ATOM 298 C SER A 332 -5.652 3.992 1.985 1.00 4.13 C ATOM 299 O SER A 332 -4.614 4.277 2.579 1.00 4.40 O ATOM 300 CB SER A 332 -7.443 5.669 2.542 1.00 4.82 C ATOM 301 OG SER A 332 -6.664 6.325 3.533 1.00 5.25 O ATOM 0 H SER A 332 -8.227 4.114 0.630 1.00 3.52 H new ATOM 0 HA SER A 332 -5.928 5.894 1.039 1.00 4.01 H new ATOM 0 HB2 SER A 332 -8.159 6.371 2.115 1.00 4.82 H new ATOM 0 HB3 SER A 332 -8.020 4.866 3.002 1.00 4.82 H new ATOM 0 HG SER A 332 -7.254 6.682 4.229 1.00 5.25 H new ATOM 307 N SER A 333 -6.060 2.736 1.794 1.00 4.24 N ATOM 308 CA SER A 333 -5.312 1.592 2.305 1.00 4.87 C ATOM 309 C SER A 333 -3.916 1.538 1.690 1.00 4.69 C ATOM 310 O SER A 333 -2.913 1.447 2.404 1.00 5.07 O ATOM 311 CB SER A 333 -6.073 0.290 2.017 1.00 5.50 C ATOM 312 OG SER A 333 -5.400 -0.837 2.557 1.00 6.18 O ATOM 0 H SER A 333 -6.909 2.487 1.286 1.00 4.24 H new ATOM 0 HA SER A 333 -5.205 1.706 3.384 1.00 4.87 H new ATOM 0 HB2 SER A 333 -7.076 0.353 2.439 1.00 5.50 H new ATOM 0 HB3 SER A 333 -6.188 0.165 0.940 1.00 5.50 H new ATOM 0 HG SER A 333 -5.911 -1.649 2.358 1.00 6.18 H new ATOM 318 N TRP A 334 -3.852 1.610 0.371 1.00 4.36 N ATOM 319 CA TRP A 334 -2.576 1.640 -0.318 1.00 4.61 C ATOM 320 C TRP A 334 -2.599 2.724 -1.383 1.00 4.24 C ATOM 321 O TRP A 334 -3.647 3.318 -1.643 1.00 3.98 O ATOM 322 CB TRP A 334 -2.223 0.269 -0.917 1.00 5.51 C ATOM 323 CG TRP A 334 -3.105 -0.180 -2.049 1.00 6.03 C ATOM 324 CD1 TRP A 334 -4.468 -0.159 -2.095 1.00 6.54 C ATOM 325 CD2 TRP A 334 -2.673 -0.749 -3.291 1.00 6.46 C ATOM 326 NE1 TRP A 334 -4.908 -0.663 -3.294 1.00 7.16 N ATOM 327 CE2 TRP A 334 -3.826 -1.034 -4.045 1.00 7.11 C ATOM 328 CE3 TRP A 334 -1.425 -1.043 -3.839 1.00 6.66 C ATOM 329 CZ2 TRP A 334 -3.766 -1.594 -5.318 1.00 7.83 C ATOM 330 CZ3 TRP A 334 -1.365 -1.597 -5.102 1.00 7.45 C ATOM 331 CH2 TRP A 334 -2.529 -1.869 -5.830 1.00 7.97 C ATOM 0 H TRP A 334 -4.667 1.649 -0.241 1.00 4.36 H new ATOM 0 HA TRP A 334 -1.795 1.874 0.405 1.00 4.61 H new ATOM 0 HB2 TRP A 334 -1.192 0.299 -1.270 1.00 5.51 H new ATOM 0 HB3 TRP A 334 -2.267 -0.478 -0.125 1.00 5.51 H new ATOM 0 HD1 TRP A 334 -5.108 0.202 -1.303 1.00 6.54 H new ATOM 0 HE1 TRP A 334 -5.884 -0.747 -3.579 1.00 7.16 H new ATOM 0 HE3 TRP A 334 -0.520 -0.841 -3.285 1.00 6.66 H new ATOM 0 HZ2 TRP A 334 -4.664 -1.803 -5.880 1.00 7.83 H new ATOM 0 HZ3 TRP A 334 -0.403 -1.825 -5.536 1.00 7.45 H new ATOM 0 HH2 TRP A 334 -2.448 -2.304 -6.815 1.00 7.97 H new ATOM 342 N GLY A 335 -1.459 2.973 -2.001 1.00 4.55 N ATOM 343 CA GLY A 335 -1.338 4.123 -2.869 1.00 4.68 C ATOM 344 C GLY A 335 -0.917 5.339 -2.075 1.00 4.16 C ATOM 345 O GLY A 335 -1.524 6.408 -2.160 1.00 4.48 O ATOM 0 H GLY A 335 -0.617 2.403 -1.919 1.00 4.55 H new ATOM 0 HA2 GLY A 335 -0.607 3.921 -3.652 1.00 4.68 H new ATOM 0 HA3 GLY A 335 -2.290 4.315 -3.364 1.00 4.68 H new ATOM 349 N MET A 336 0.116 5.142 -1.273 1.00 3.70 N ATOM 350 CA MET A 336 0.649 6.176 -0.408 1.00 3.47 C ATOM 351 C MET A 336 1.780 6.919 -1.106 1.00 3.74 C ATOM 352 O MET A 336 2.333 6.438 -2.095 1.00 4.01 O ATOM 353 CB MET A 336 1.155 5.564 0.906 1.00 3.41 C ATOM 354 CG MET A 336 2.241 4.506 0.732 1.00 3.73 C ATOM 355 SD MET A 336 1.639 2.987 -0.040 1.00 4.20 S ATOM 356 CE MET A 336 3.147 2.022 -0.110 1.00 5.08 C ATOM 0 H MET A 336 0.611 4.253 -1.205 1.00 3.70 H new ATOM 0 HA MET A 336 -0.149 6.883 -0.182 1.00 3.47 H new ATOM 0 HB2 MET A 336 1.541 6.363 1.540 1.00 3.41 H new ATOM 0 HB3 MET A 336 0.312 5.118 1.433 1.00 3.41 H new ATOM 0 HG2 MET A 336 3.047 4.919 0.126 1.00 3.73 H new ATOM 0 HG3 MET A 336 2.665 4.267 1.707 1.00 3.73 H new ATOM 0 HE1 MET A 336 2.938 1.053 -0.563 1.00 5.08 H new ATOM 0 HE2 MET A 336 3.890 2.550 -0.708 1.00 5.08 H new ATOM 0 HE3 MET A 336 3.532 1.875 0.899 1.00 5.08 H new ATOM 366 N MET A 337 2.120 8.082 -0.576 1.00 4.13 N ATOM 367 CA MET A 337 3.160 8.919 -1.159 1.00 4.69 C ATOM 368 C MET A 337 4.540 8.438 -0.719 1.00 4.24 C ATOM 369 O MET A 337 4.707 7.884 0.370 1.00 3.85 O ATOM 370 CB MET A 337 2.952 10.381 -0.756 1.00 5.56 C ATOM 371 CG MET A 337 1.589 10.929 -1.141 1.00 6.32 C ATOM 372 SD MET A 337 1.207 10.658 -2.880 1.00 7.23 S ATOM 373 CE MET A 337 -0.469 11.280 -2.959 1.00 8.06 C ATOM 0 H MET A 337 1.689 8.471 0.262 1.00 4.13 H new ATOM 0 HA MET A 337 3.098 8.844 -2.245 1.00 4.69 H new ATOM 0 HB2 MET A 337 3.080 10.474 0.322 1.00 5.56 H new ATOM 0 HB3 MET A 337 3.725 10.991 -1.223 1.00 5.56 H new ATOM 0 HG2 MET A 337 0.823 10.457 -0.526 1.00 6.32 H new ATOM 0 HG3 MET A 337 1.556 11.997 -0.927 1.00 6.32 H new ATOM 0 HE1 MET A 337 -0.847 11.180 -3.977 1.00 8.06 H new ATOM 0 HE2 MET A 337 -1.102 10.709 -2.280 1.00 8.06 H new ATOM 0 HE3 MET A 337 -0.481 12.331 -2.669 1.00 8.06 H new ATOM 383 N GLY A 338 5.521 8.683 -1.585 1.00 4.64 N ATOM 384 CA GLY A 338 6.843 8.104 -1.455 1.00 4.49 C ATOM 385 C GLY A 338 7.572 8.552 -0.218 1.00 4.59 C ATOM 386 O GLY A 338 8.324 7.779 0.371 1.00 4.39 O ATOM 0 H GLY A 338 5.414 9.291 -2.397 1.00 4.64 H new ATOM 0 HA2 GLY A 338 6.756 7.018 -1.443 1.00 4.49 H new ATOM 0 HA3 GLY A 338 7.435 8.367 -2.332 1.00 4.49 H new ATOM 390 N MET A 339 7.382 9.806 0.160 1.00 5.28 N ATOM 391 CA MET A 339 8.055 10.351 1.325 1.00 5.81 C ATOM 392 C MET A 339 7.361 9.921 2.612 1.00 5.61 C ATOM 393 O MET A 339 7.909 10.072 3.702 1.00 6.06 O ATOM 394 CB MET A 339 8.137 11.877 1.241 1.00 6.87 C ATOM 395 CG MET A 339 9.008 12.368 0.100 1.00 7.56 C ATOM 396 SD MET A 339 10.702 11.754 0.215 1.00 8.38 S ATOM 397 CE MET A 339 11.391 12.383 -1.313 1.00 9.13 C ATOM 0 H MET A 339 6.769 10.463 -0.322 1.00 5.28 H new ATOM 0 HA MET A 339 9.070 9.953 1.340 1.00 5.81 H new ATOM 0 HB2 MET A 339 7.132 12.282 1.122 1.00 6.87 H new ATOM 0 HB3 MET A 339 8.528 12.265 2.181 1.00 6.87 H new ATOM 0 HG2 MET A 339 8.573 12.051 -0.848 1.00 7.56 H new ATOM 0 HG3 MET A 339 9.019 13.458 0.097 1.00 7.56 H new ATOM 0 HE1 MET A 339 12.437 12.086 -1.390 1.00 9.13 H new ATOM 0 HE2 MET A 339 10.835 11.976 -2.158 1.00 9.13 H new ATOM 0 HE3 MET A 339 11.321 13.471 -1.323 1.00 9.13 H new ATOM 407 N LEU A 340 6.152 9.388 2.482 1.00 5.18 N ATOM 408 CA LEU A 340 5.430 8.861 3.632 1.00 5.41 C ATOM 409 C LEU A 340 5.849 7.421 3.896 1.00 5.02 C ATOM 410 O LEU A 340 5.893 6.973 5.040 1.00 5.64 O ATOM 411 CB LEU A 340 3.923 8.937 3.405 1.00 5.55 C ATOM 412 CG LEU A 340 3.382 10.335 3.107 1.00 6.05 C ATOM 413 CD1 LEU A 340 1.886 10.282 2.853 1.00 6.16 C ATOM 414 CD2 LEU A 340 3.686 11.282 4.256 1.00 7.07 C ATOM 0 H LEU A 340 5.653 9.310 1.596 1.00 5.18 H new ATOM 0 HA LEU A 340 5.677 9.469 4.503 1.00 5.41 H new ATOM 0 HB2 LEU A 340 3.662 8.279 2.576 1.00 5.55 H new ATOM 0 HB3 LEU A 340 3.418 8.550 4.290 1.00 5.55 H new ATOM 0 HG LEU A 340 3.876 10.709 2.210 1.00 6.05 H new ATOM 0 HD11 LEU A 340 1.517 11.286 2.642 1.00 6.16 H new ATOM 0 HD12 LEU A 340 1.685 9.635 1.999 1.00 6.16 H new ATOM 0 HD13 LEU A 340 1.381 9.887 3.735 1.00 6.16 H new ATOM 0 HD21 LEU A 340 3.293 12.272 4.025 1.00 7.07 H new ATOM 0 HD22 LEU A 340 3.219 10.910 5.168 1.00 7.07 H new ATOM 0 HD23 LEU A 340 4.765 11.344 4.400 1.00 7.07 H new ATOM 426 N ALA A 341 6.161 6.707 2.825 1.00 4.36 N ATOM 427 CA ALA A 341 6.647 5.339 2.924 1.00 4.43 C ATOM 428 C ALA A 341 8.164 5.325 2.783 1.00 4.77 C ATOM 429 O ALA A 341 8.693 5.311 1.670 1.00 5.40 O ATOM 430 CB ALA A 341 5.997 4.464 1.859 1.00 4.13 C ATOM 0 H ALA A 341 6.085 7.056 1.870 1.00 4.36 H new ATOM 0 HA ALA A 341 6.380 4.934 3.900 1.00 4.43 H new ATOM 0 HB1 ALA A 341 6.372 3.444 1.947 1.00 4.13 H new ATOM 0 HB2 ALA A 341 4.916 4.466 1.996 1.00 4.13 H new ATOM 0 HB3 ALA A 341 6.238 4.855 0.870 1.00 4.13 H new