USER MOD reduce.3.24.130724 H: found=0, std=0, add=143, rem=0, adj=6 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 -159:sc= -0.16 (180deg=-0.719) USER MOD Single : A 323 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 327 GLN :FLIP amide:sc= 0 F(o=-0.95,f=0) USER MOD Single : A 331 GLN :FLIP amide:sc= -0.0317 F(o=-1.6!,f=-0.032) USER MOD Single : A 332 SER OG : rot 180:sc= 0 USER MOD Single : A 333 SER OG : rot -107:sc= 0.249 USER MOD Single : A 336 MET CE :methyl 157:sc= -0.13 (180deg=-0.693) 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 -23.598 0.806 0.192 1.00 4.38 N ATOM 150 CA ALA A 321 -23.129 1.515 1.372 1.00 4.73 C ATOM 151 C ALA A 321 -22.122 0.658 2.118 1.00 4.87 C ATOM 152 O ALA A 321 -20.983 1.066 2.344 1.00 4.83 O ATOM 153 CB ALA A 321 -24.296 1.879 2.277 1.00 5.47 C ATOM 0 HA ALA A 321 -22.644 2.440 1.059 1.00 4.73 H new ATOM 0 HB1 ALA A 321 -23.925 2.409 3.154 1.00 5.47 H new ATOM 0 HB2 ALA A 321 -24.992 2.519 1.734 1.00 5.47 H new ATOM 0 HB3 ALA A 321 -24.809 0.970 2.592 1.00 5.47 H new ATOM 159 N MET A 322 -22.546 -0.549 2.464 1.00 5.24 N ATOM 160 CA MET A 322 -21.685 -1.513 3.135 1.00 5.76 C ATOM 161 C MET A 322 -20.530 -1.917 2.230 1.00 5.34 C ATOM 162 O MET A 322 -19.404 -2.118 2.686 1.00 5.57 O ATOM 163 CB MET A 322 -22.496 -2.748 3.521 1.00 6.52 C ATOM 164 CG MET A 322 -23.438 -2.529 4.698 1.00 7.25 C ATOM 165 SD MET A 322 -24.463 -3.973 5.053 1.00 8.01 S ATOM 166 CE MET A 322 -25.447 -4.063 3.561 1.00 8.63 C ATOM 0 H MET A 322 -23.492 -0.887 2.289 1.00 5.24 H new ATOM 0 HA MET A 322 -21.278 -1.051 4.034 1.00 5.76 H new ATOM 0 HB2 MET A 322 -23.078 -3.071 2.658 1.00 6.52 H new ATOM 0 HB3 MET A 322 -21.810 -3.559 3.764 1.00 6.52 H new ATOM 0 HG2 MET A 322 -22.854 -2.278 5.583 1.00 7.25 H new ATOM 0 HG3 MET A 322 -24.082 -1.675 4.488 1.00 7.25 H new ATOM 0 HE1 MET A 322 -26.354 -4.635 3.757 1.00 8.63 H new ATOM 0 HE2 MET A 322 -25.715 -3.056 3.241 1.00 8.63 H new ATOM 0 HE3 MET A 322 -24.872 -4.553 2.775 1.00 8.63 H new ATOM 176 N MET A 323 -20.818 -2.022 0.942 1.00 4.92 N ATOM 177 CA MET A 323 -19.801 -2.373 -0.037 1.00 4.86 C ATOM 178 C MET A 323 -18.961 -1.152 -0.389 1.00 4.19 C ATOM 179 O MET A 323 -17.761 -1.259 -0.639 1.00 4.23 O ATOM 180 CB MET A 323 -20.441 -2.943 -1.304 1.00 5.17 C ATOM 181 CG MET A 323 -21.319 -4.162 -1.064 1.00 5.75 C ATOM 182 SD MET A 323 -20.439 -5.507 -0.246 1.00 6.61 S ATOM 183 CE MET A 323 -21.731 -6.748 -0.154 1.00 7.32 C ATOM 0 H MET A 323 -21.747 -1.869 0.550 1.00 4.92 H new ATOM 0 HA MET A 323 -19.157 -3.135 0.402 1.00 4.86 H new ATOM 0 HB2 MET A 323 -21.040 -2.165 -1.777 1.00 5.17 H new ATOM 0 HB3 MET A 323 -19.652 -3.210 -2.008 1.00 5.17 H new ATOM 0 HG2 MET A 323 -22.176 -3.873 -0.457 1.00 5.75 H new ATOM 0 HG3 MET A 323 -21.709 -4.516 -2.018 1.00 5.75 H new ATOM 0 HE1 MET A 323 -21.341 -7.644 0.329 1.00 7.32 H new ATOM 0 HE2 MET A 323 -22.569 -6.359 0.425 1.00 7.32 H new ATOM 0 HE3 MET A 323 -22.069 -6.996 -1.160 1.00 7.32 H new ATOM 193 N ALA A 324 -19.598 0.013 -0.379 1.00 3.85 N ATOM 194 CA ALA A 324 -18.938 1.253 -0.764 1.00 3.64 C ATOM 195 C ALA A 324 -17.872 1.647 0.255 1.00 3.69 C ATOM 196 O ALA A 324 -16.780 2.079 -0.114 1.00 3.64 O ATOM 197 CB ALA A 324 -19.970 2.363 -0.912 1.00 3.87 C ATOM 0 H ALA A 324 -20.575 0.124 -0.107 1.00 3.85 H new ATOM 0 HA ALA A 324 -18.442 1.097 -1.722 1.00 3.64 H new ATOM 0 HB1 ALA A 324 -19.471 3.288 -1.200 1.00 3.87 H new ATOM 0 HB2 ALA A 324 -20.694 2.087 -1.679 1.00 3.87 H new ATOM 0 HB3 ALA A 324 -20.486 2.509 0.037 1.00 3.87 H new ATOM 203 N ALA A 325 -18.189 1.465 1.536 1.00 4.10 N ATOM 204 CA ALA A 325 -17.262 1.793 2.618 1.00 4.50 C ATOM 205 C ALA A 325 -15.986 0.961 2.523 1.00 4.36 C ATOM 206 O ALA A 325 -14.887 1.459 2.779 1.00 4.39 O ATOM 207 CB ALA A 325 -17.936 1.588 3.969 1.00 5.40 C ATOM 0 H ALA A 325 -19.084 1.091 1.851 1.00 4.10 H new ATOM 0 HA ALA A 325 -16.983 2.842 2.520 1.00 4.50 H new ATOM 0 HB1 ALA A 325 -17.235 1.836 4.766 1.00 5.40 H new ATOM 0 HB2 ALA A 325 -18.811 2.234 4.041 1.00 5.40 H new ATOM 0 HB3 ALA A 325 -18.245 0.547 4.067 1.00 5.40 H new ATOM 213 N ALA A 326 -16.135 -0.299 2.138 1.00 4.45 N ATOM 214 CA ALA A 326 -14.997 -1.198 2.007 1.00 4.76 C ATOM 215 C ALA A 326 -14.096 -0.761 0.855 1.00 4.25 C ATOM 216 O ALA A 326 -12.881 -0.640 1.016 1.00 4.39 O ATOM 217 CB ALA A 326 -15.472 -2.630 1.797 1.00 5.39 C ATOM 0 H ALA A 326 -17.035 -0.722 1.911 1.00 4.45 H new ATOM 0 HA ALA A 326 -14.419 -1.156 2.930 1.00 4.76 H new ATOM 0 HB1 ALA A 326 -14.609 -3.289 1.701 1.00 5.39 H new ATOM 0 HB2 ALA A 326 -16.074 -2.942 2.650 1.00 5.39 H new ATOM 0 HB3 ALA A 326 -16.073 -2.685 0.889 1.00 5.39 H new ATOM 223 N GLN A 327 -14.704 -0.494 -0.297 1.00 3.89 N ATOM 224 CA GLN A 327 -13.955 -0.126 -1.495 1.00 3.88 C ATOM 225 C GLN A 327 -13.270 1.228 -1.342 1.00 3.54 C ATOM 226 O GLN A 327 -12.128 1.399 -1.766 1.00 3.70 O ATOM 227 CB GLN A 327 -14.874 -0.116 -2.716 1.00 4.13 C ATOM 228 CG GLN A 327 -15.449 -1.483 -3.043 1.00 4.57 C ATOM 229 CD GLN A 327 -16.376 -1.464 -4.242 1.00 5.04 C ATOM 230 OE1 GLN A 327 -16.111 -0.574 -5.187 1.00 5.37 O flip ATOM 231 NE2 GLN A 327 -17.318 -2.252 -4.325 1.00 5.52 N flip ATOM 0 H GLN A 327 -15.715 -0.526 -0.427 1.00 3.89 H new ATOM 0 HA GLN A 327 -13.178 -0.877 -1.637 1.00 3.88 H new ATOM 0 HB2 GLN A 327 -15.692 0.583 -2.541 1.00 4.13 H new ATOM 0 HB3 GLN A 327 -14.318 0.253 -3.578 1.00 4.13 H new ATOM 0 HG2 GLN A 327 -14.632 -2.179 -3.233 1.00 4.57 H new ATOM 0 HG3 GLN A 327 -15.993 -1.859 -2.176 1.00 4.57 H new ATOM 0 HE21 GLN A 327 -17.489 -2.923 -3.576 1.00 5.52 H new ATOM 0 HE22 GLN A 327 -17.927 -2.234 -5.143 1.00 5.52 H new ATOM 240 N ALA A 328 -13.961 2.180 -0.730 1.00 3.40 N ATOM 241 CA ALA A 328 -13.416 3.521 -0.548 1.00 3.60 C ATOM 242 C ALA A 328 -12.173 3.494 0.336 1.00 3.61 C ATOM 243 O ALA A 328 -11.130 4.050 -0.022 1.00 3.68 O ATOM 244 CB ALA A 328 -14.469 4.446 0.042 1.00 4.16 C ATOM 0 H ALA A 328 -14.899 2.050 -0.351 1.00 3.40 H new ATOM 0 HA ALA A 328 -13.124 3.903 -1.526 1.00 3.60 H new ATOM 0 HB1 ALA A 328 -14.047 5.442 0.172 1.00 4.16 H new ATOM 0 HB2 ALA A 328 -15.325 4.499 -0.631 1.00 4.16 H new ATOM 0 HB3 ALA A 328 -14.792 4.060 1.009 1.00 4.16 H new ATOM 250 N ALA A 329 -12.278 2.816 1.475 1.00 3.87 N ATOM 251 CA ALA A 329 -11.165 2.715 2.410 1.00 4.31 C ATOM 252 C ALA A 329 -10.012 1.927 1.804 1.00 4.02 C ATOM 253 O ALA A 329 -8.843 2.220 2.064 1.00 4.18 O ATOM 254 CB ALA A 329 -11.627 2.067 3.707 1.00 5.14 C ATOM 0 H ALA A 329 -13.123 2.329 1.772 1.00 3.87 H new ATOM 0 HA ALA A 329 -10.808 3.722 2.626 1.00 4.31 H new ATOM 0 HB1 ALA A 329 -10.787 1.997 4.398 1.00 5.14 H new ATOM 0 HB2 ALA A 329 -12.416 2.671 4.155 1.00 5.14 H new ATOM 0 HB3 ALA A 329 -12.010 1.068 3.498 1.00 5.14 H new ATOM 260 N LEU A 330 -10.351 0.932 0.990 1.00 3.86 N ATOM 261 CA LEU A 330 -9.355 0.092 0.342 1.00 4.05 C ATOM 262 C LEU A 330 -8.435 0.948 -0.523 1.00 3.61 C ATOM 263 O LEU A 330 -7.220 0.928 -0.351 1.00 3.83 O ATOM 264 CB LEU A 330 -10.055 -0.982 -0.510 1.00 4.52 C ATOM 265 CG LEU A 330 -9.237 -2.243 -0.841 1.00 5.18 C ATOM 266 CD1 LEU A 330 -8.068 -1.930 -1.764 1.00 5.96 C ATOM 267 CD2 LEU A 330 -8.750 -2.911 0.435 1.00 5.66 C ATOM 0 H LEU A 330 -11.315 0.688 0.764 1.00 3.86 H new ATOM 0 HA LEU A 330 -8.751 -0.404 1.102 1.00 4.05 H new ATOM 0 HB2 LEU A 330 -10.962 -1.291 0.010 1.00 4.52 H new ATOM 0 HB3 LEU A 330 -10.367 -0.523 -1.448 1.00 4.52 H new ATOM 0 HG LEU A 330 -9.894 -2.934 -1.369 1.00 5.18 H new ATOM 0 HD11 LEU A 330 -7.515 -2.846 -1.974 1.00 5.96 H new ATOM 0 HD12 LEU A 330 -8.444 -1.510 -2.697 1.00 5.96 H new ATOM 0 HD13 LEU A 330 -7.407 -1.209 -1.282 1.00 5.96 H new ATOM 0 HD21 LEU A 330 -8.173 -3.801 0.183 1.00 5.66 H new ATOM 0 HD22 LEU A 330 -8.121 -2.217 0.992 1.00 5.66 H new ATOM 0 HD23 LEU A 330 -9.606 -3.195 1.047 1.00 5.66 H new ATOM 279 N GLN A 331 -9.035 1.738 -1.411 1.00 3.29 N ATOM 280 CA GLN A 331 -8.282 2.543 -2.375 1.00 3.38 C ATOM 281 C GLN A 331 -7.426 3.599 -1.683 1.00 3.36 C ATOM 282 O GLN A 331 -6.334 3.925 -2.144 1.00 3.53 O ATOM 283 CB GLN A 331 -9.240 3.232 -3.347 1.00 3.75 C ATOM 284 CG GLN A 331 -10.141 2.275 -4.108 1.00 4.36 C ATOM 285 CD GLN A 331 -11.181 2.997 -4.943 1.00 4.72 C ATOM 286 OE1 GLN A 331 -11.580 4.177 -4.496 1.00 5.26 O flip ATOM 287 NE2 GLN A 331 -11.623 2.497 -5.977 1.00 4.88 N flip ATOM 0 H GLN A 331 -10.047 1.839 -1.484 1.00 3.29 H new ATOM 0 HA GLN A 331 -7.621 1.867 -2.918 1.00 3.38 H new ATOM 0 HB2 GLN A 331 -9.861 3.936 -2.792 1.00 3.75 H new ATOM 0 HB3 GLN A 331 -8.659 3.814 -4.062 1.00 3.75 H new ATOM 0 HG2 GLN A 331 -9.532 1.646 -4.757 1.00 4.36 H new ATOM 0 HG3 GLN A 331 -10.642 1.613 -3.401 1.00 4.36 H new ATOM 0 HE21 GLN A 331 -11.288 1.585 -6.286 1.00 4.88 H new ATOM 0 HE22 GLN A 331 -12.324 2.995 -6.525 1.00 4.88 H new ATOM 296 N SER A 332 -7.927 4.130 -0.579 1.00 3.52 N ATOM 297 CA SER A 332 -7.247 5.209 0.117 1.00 4.01 C ATOM 298 C SER A 332 -6.043 4.684 0.900 1.00 4.13 C ATOM 299 O SER A 332 -5.058 5.396 1.106 1.00 4.40 O ATOM 300 CB SER A 332 -8.226 5.915 1.058 1.00 4.82 C ATOM 301 OG SER A 332 -7.689 7.133 1.552 1.00 5.25 O ATOM 0 H SER A 332 -8.801 3.831 -0.147 1.00 3.52 H new ATOM 0 HA SER A 332 -6.881 5.922 -0.622 1.00 4.01 H new ATOM 0 HB2 SER A 332 -9.159 6.115 0.530 1.00 4.82 H new ATOM 0 HB3 SER A 332 -8.467 5.258 1.893 1.00 4.82 H new ATOM 0 HG SER A 332 -8.339 7.559 2.148 1.00 5.25 H new ATOM 307 N SER A 333 -6.122 3.433 1.328 1.00 4.24 N ATOM 308 CA SER A 333 -5.087 2.847 2.143 1.00 4.87 C ATOM 309 C SER A 333 -4.096 2.046 1.298 1.00 4.69 C ATOM 310 O SER A 333 -2.882 2.151 1.487 1.00 5.07 O ATOM 311 CB SER A 333 -5.718 1.964 3.226 1.00 5.50 C ATOM 312 OG SER A 333 -4.753 1.533 4.175 1.00 6.18 O ATOM 0 H SER A 333 -6.900 2.807 1.119 1.00 4.24 H new ATOM 0 HA SER A 333 -4.528 3.652 2.621 1.00 4.87 H new ATOM 0 HB2 SER A 333 -6.507 2.518 3.734 1.00 5.50 H new ATOM 0 HB3 SER A 333 -6.186 1.096 2.762 1.00 5.50 H new ATOM 0 HG SER A 333 -4.559 0.583 4.035 1.00 6.18 H new ATOM 318 N TRP A 334 -4.611 1.250 0.367 1.00 4.36 N ATOM 319 CA TRP A 334 -3.775 0.357 -0.425 1.00 4.61 C ATOM 320 C TRP A 334 -4.035 0.545 -1.914 1.00 4.24 C ATOM 321 O TRP A 334 -5.162 0.799 -2.332 1.00 3.98 O ATOM 322 CB TRP A 334 -4.042 -1.105 -0.046 1.00 5.51 C ATOM 323 CG TRP A 334 -3.830 -1.406 1.406 1.00 6.03 C ATOM 324 CD1 TRP A 334 -2.635 -1.598 2.035 1.00 6.54 C ATOM 325 CD2 TRP A 334 -4.842 -1.566 2.405 1.00 6.46 C ATOM 326 NE1 TRP A 334 -2.842 -1.861 3.366 1.00 7.16 N ATOM 327 CE2 TRP A 334 -4.189 -1.848 3.616 1.00 7.11 C ATOM 328 CE3 TRP A 334 -6.239 -1.498 2.393 1.00 6.66 C ATOM 329 CZ2 TRP A 334 -4.881 -2.058 4.804 1.00 7.83 C ATOM 330 CZ3 TRP A 334 -6.925 -1.707 3.573 1.00 7.45 C ATOM 331 CH2 TRP A 334 -6.246 -1.986 4.764 1.00 7.97 C ATOM 0 H TRP A 334 -5.605 1.206 0.143 1.00 4.36 H new ATOM 0 HA TRP A 334 -2.734 0.603 -0.213 1.00 4.61 H new ATOM 0 HB2 TRP A 334 -5.068 -1.357 -0.313 1.00 5.51 H new ATOM 0 HB3 TRP A 334 -3.391 -1.748 -0.639 1.00 5.51 H new ATOM 0 HD1 TRP A 334 -1.668 -1.550 1.556 1.00 6.54 H new ATOM 0 HE1 TRP A 334 -2.112 -2.037 4.056 1.00 7.16 H new ATOM 0 HE3 TRP A 334 -6.771 -1.286 1.478 1.00 6.66 H new ATOM 0 HZ2 TRP A 334 -4.359 -2.270 5.725 1.00 7.83 H new ATOM 0 HZ3 TRP A 334 -8.004 -1.654 3.577 1.00 7.45 H new ATOM 0 HH2 TRP A 334 -6.811 -2.148 5.670 1.00 7.97 H new ATOM 342 N GLY A 335 -2.987 0.411 -2.706 1.00 4.55 N ATOM 343 CA GLY A 335 -3.134 0.495 -4.144 1.00 4.68 C ATOM 344 C GLY A 335 -3.216 1.919 -4.640 1.00 4.16 C ATOM 345 O GLY A 335 -3.909 2.203 -5.619 1.00 4.48 O ATOM 0 H GLY A 335 -2.035 0.245 -2.381 1.00 4.55 H new ATOM 0 HA2 GLY A 335 -2.290 -0.003 -4.621 1.00 4.68 H new ATOM 0 HA3 GLY A 335 -4.033 -0.042 -4.445 1.00 4.68 H new ATOM 349 N MET A 336 -2.499 2.811 -3.973 1.00 3.70 N ATOM 350 CA MET A 336 -2.497 4.219 -4.339 1.00 3.47 C ATOM 351 C MET A 336 -1.766 4.424 -5.658 1.00 3.74 C ATOM 352 O MET A 336 -0.730 3.800 -5.915 1.00 4.01 O ATOM 353 CB MET A 336 -1.840 5.059 -3.241 1.00 3.41 C ATOM 354 CG MET A 336 -2.537 4.957 -1.894 1.00 3.73 C ATOM 355 SD MET A 336 -1.838 6.075 -0.660 1.00 4.20 S ATOM 356 CE MET A 336 -2.261 7.665 -1.370 1.00 5.08 C ATOM 0 H MET A 336 -1.909 2.583 -3.173 1.00 3.70 H new ATOM 0 HA MET A 336 -3.531 4.543 -4.455 1.00 3.47 H new ATOM 0 HB2 MET A 336 -0.802 4.745 -3.128 1.00 3.41 H new ATOM 0 HB3 MET A 336 -1.825 6.103 -3.554 1.00 3.41 H new ATOM 0 HG2 MET A 336 -3.597 5.179 -2.020 1.00 3.73 H new ATOM 0 HG3 MET A 336 -2.467 3.932 -1.530 1.00 3.73 H new ATOM 0 HE1 MET A 336 -2.280 8.421 -0.585 1.00 5.08 H new ATOM 0 HE2 MET A 336 -1.518 7.938 -2.119 1.00 5.08 H new ATOM 0 HE3 MET A 336 -3.243 7.604 -1.839 1.00 5.08 H new ATOM 366 N MET A 337 -2.316 5.290 -6.492 1.00 4.13 N ATOM 367 CA MET A 337 -1.760 5.548 -7.810 1.00 4.69 C ATOM 368 C MET A 337 -0.418 6.267 -7.711 1.00 4.24 C ATOM 369 O MET A 337 -0.269 7.249 -6.979 1.00 3.85 O ATOM 370 CB MET A 337 -2.744 6.359 -8.648 1.00 5.56 C ATOM 371 CG MET A 337 -4.029 5.605 -8.952 1.00 6.32 C ATOM 372 SD MET A 337 -3.726 4.049 -9.816 1.00 7.23 S ATOM 373 CE MET A 337 -5.386 3.381 -9.902 1.00 8.06 C ATOM 0 H MET A 337 -3.154 5.830 -6.277 1.00 4.13 H new ATOM 0 HA MET A 337 -1.588 4.590 -8.300 1.00 4.69 H new ATOM 0 HB2 MET A 337 -2.987 7.282 -8.121 1.00 5.56 H new ATOM 0 HB3 MET A 337 -2.266 6.644 -9.585 1.00 5.56 H new ATOM 0 HG2 MET A 337 -4.558 5.403 -8.020 1.00 6.32 H new ATOM 0 HG3 MET A 337 -4.681 6.233 -9.559 1.00 6.32 H new ATOM 0 HE1 MET A 337 -5.364 2.417 -10.411 1.00 8.06 H new ATOM 0 HE2 MET A 337 -5.778 3.250 -8.893 1.00 8.06 H new ATOM 0 HE3 MET A 337 -6.027 4.068 -10.454 1.00 8.06 H new ATOM 383 N GLY A 338 0.542 5.764 -8.481 1.00 4.64 N ATOM 384 CA GLY A 338 1.921 6.194 -8.379 1.00 4.49 C ATOM 385 C GLY A 338 2.132 7.627 -8.803 1.00 4.59 C ATOM 386 O GLY A 338 2.968 8.325 -8.234 1.00 4.39 O ATOM 0 H GLY A 338 0.380 5.049 -9.190 1.00 4.64 H new ATOM 0 HA2 GLY A 338 2.257 6.074 -7.349 1.00 4.49 H new ATOM 0 HA3 GLY A 338 2.543 5.545 -8.995 1.00 4.49 H new ATOM 390 N MET A 339 1.398 8.063 -9.819 1.00 5.28 N ATOM 391 CA MET A 339 1.584 9.401 -10.360 1.00 5.81 C ATOM 392 C MET A 339 1.143 10.466 -9.353 1.00 5.61 C ATOM 393 O MET A 339 1.778 11.514 -9.225 1.00 6.06 O ATOM 394 CB MET A 339 0.830 9.562 -11.678 1.00 6.87 C ATOM 395 CG MET A 339 1.203 10.822 -12.443 1.00 7.56 C ATOM 396 SD MET A 339 2.947 10.851 -12.904 1.00 8.38 S ATOM 397 CE MET A 339 3.047 12.418 -13.769 1.00 9.13 C ATOM 0 H MET A 339 0.674 7.513 -10.281 1.00 5.28 H new ATOM 0 HA MET A 339 2.648 9.539 -10.555 1.00 5.81 H new ATOM 0 HB2 MET A 339 1.026 8.694 -12.307 1.00 6.87 H new ATOM 0 HB3 MET A 339 -0.241 9.574 -11.475 1.00 6.87 H new ATOM 0 HG2 MET A 339 0.591 10.894 -13.342 1.00 7.56 H new ATOM 0 HG3 MET A 339 0.976 11.696 -11.832 1.00 7.56 H new ATOM 0 HE1 MET A 339 4.068 12.578 -14.115 1.00 9.13 H new ATOM 0 HE2 MET A 339 2.371 12.405 -14.624 1.00 9.13 H new ATOM 0 HE3 MET A 339 2.762 13.225 -13.094 1.00 9.13 H new ATOM 407 N LEU A 340 0.057 10.190 -8.638 1.00 5.18 N ATOM 408 CA LEU A 340 -0.420 11.090 -7.591 1.00 5.41 C ATOM 409 C LEU A 340 0.407 10.933 -6.321 1.00 5.02 C ATOM 410 O LEU A 340 0.357 11.779 -5.426 1.00 5.64 O ATOM 411 CB LEU A 340 -1.892 10.835 -7.277 1.00 5.55 C ATOM 412 CG LEU A 340 -2.860 11.059 -8.440 1.00 6.05 C ATOM 413 CD1 LEU A 340 -4.281 10.722 -8.017 1.00 6.16 C ATOM 414 CD2 LEU A 340 -2.777 12.495 -8.939 1.00 7.07 C ATOM 0 H LEU A 340 -0.510 9.351 -8.763 1.00 5.18 H new ATOM 0 HA LEU A 340 -0.311 12.109 -7.962 1.00 5.41 H new ATOM 0 HB2 LEU A 340 -1.999 9.807 -6.930 1.00 5.55 H new ATOM 0 HB3 LEU A 340 -2.187 11.482 -6.451 1.00 5.55 H new ATOM 0 HG LEU A 340 -2.575 10.397 -9.258 1.00 6.05 H new ATOM 0 HD11 LEU A 340 -4.959 10.886 -8.855 1.00 6.16 H new ATOM 0 HD12 LEU A 340 -4.331 9.678 -7.709 1.00 6.16 H new ATOM 0 HD13 LEU A 340 -4.574 11.360 -7.183 1.00 6.16 H new ATOM 0 HD21 LEU A 340 -3.473 12.634 -9.766 1.00 7.07 H new ATOM 0 HD22 LEU A 340 -3.035 13.177 -8.129 1.00 7.07 H new ATOM 0 HD23 LEU A 340 -1.763 12.704 -9.280 1.00 7.07 H new ATOM 426 N ALA A 341 1.167 9.848 -6.243 1.00 4.36 N ATOM 427 CA ALA A 341 2.025 9.601 -5.096 1.00 4.43 C ATOM 428 C ALA A 341 3.308 10.413 -5.209 1.00 4.77 C ATOM 429 O ALA A 341 4.372 9.887 -5.543 1.00 5.40 O ATOM 430 CB ALA A 341 2.333 8.115 -4.970 1.00 4.13 C ATOM 0 H ALA A 341 1.205 9.126 -6.962 1.00 4.36 H new ATOM 0 HA ALA A 341 1.500 9.916 -4.194 1.00 4.43 H new ATOM 0 HB1 ALA A 341 2.976 7.949 -4.106 1.00 4.13 H new ATOM 0 HB2 ALA A 341 1.403 7.560 -4.842 1.00 4.13 H new ATOM 0 HB3 ALA A 341 2.840 7.771 -5.871 1.00 4.13 H new