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 180:sc= 0 (180deg=0) USER MOD Single : A 323 MET CE :methyl -165:sc= -0.0766 (180deg=-0.427) USER MOD Single : A 327 GLN :FLIP amide:sc= 0 F(o=-1.1,f=0) USER MOD Single : A 331 GLN : amide:sc= 0 K(o=0,f=-0.96) USER MOD Single : A 332 SER OG : rot 180:sc= 0 USER MOD Single : A 333 SER OG : rot 68:sc= 1.25 USER MOD Single : A 336 MET CE :methyl 160:sc= -0.107 (180deg=-0.651) USER MOD Single : A 337 MET CE :methyl 159:sc= -0.14 (180deg=-0.74) USER MOD Single : A 339 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 149 N ALA A 321 -24.181 0.084 -0.771 1.00 4.38 N ATOM 150 CA ALA A 321 -23.504 1.255 -0.217 1.00 4.73 C ATOM 151 C ALA A 321 -22.569 0.816 0.899 1.00 4.87 C ATOM 152 O ALA A 321 -21.490 1.376 1.089 1.00 4.83 O ATOM 153 CB ALA A 321 -24.503 2.274 0.318 1.00 5.47 C ATOM 0 HA ALA A 321 -22.934 1.731 -1.015 1.00 4.73 H new ATOM 0 HB1 ALA A 321 -23.966 3.132 0.723 1.00 5.47 H new ATOM 0 HB2 ALA A 321 -25.156 2.603 -0.491 1.00 5.47 H new ATOM 0 HB3 ALA A 321 -25.103 1.817 1.105 1.00 5.47 H new ATOM 159 N MET A 322 -22.990 -0.211 1.624 1.00 5.24 N ATOM 160 CA MET A 322 -22.205 -0.751 2.731 1.00 5.76 C ATOM 161 C MET A 322 -20.872 -1.312 2.234 1.00 5.34 C ATOM 162 O MET A 322 -19.841 -1.175 2.896 1.00 5.57 O ATOM 163 CB MET A 322 -23.005 -1.845 3.435 1.00 6.52 C ATOM 164 CG MET A 322 -22.385 -2.325 4.738 1.00 7.25 C ATOM 165 SD MET A 322 -23.377 -3.594 5.544 1.00 8.01 S ATOM 166 CE MET A 322 -22.560 -3.696 7.135 1.00 8.63 C ATOM 0 H MET A 322 -23.876 -0.691 1.466 1.00 5.24 H new ATOM 0 HA MET A 322 -21.991 0.055 3.433 1.00 5.76 H new ATOM 0 HB2 MET A 322 -24.009 -1.473 3.638 1.00 6.52 H new ATOM 0 HB3 MET A 322 -23.111 -2.695 2.760 1.00 6.52 H new ATOM 0 HG2 MET A 322 -21.388 -2.719 4.540 1.00 7.25 H new ATOM 0 HG3 MET A 322 -22.265 -1.478 5.414 1.00 7.25 H new ATOM 0 HE1 MET A 322 -23.059 -4.442 7.753 1.00 8.63 H new ATOM 0 HE2 MET A 322 -21.518 -3.982 6.991 1.00 8.63 H new ATOM 0 HE3 MET A 322 -22.605 -2.726 7.630 1.00 8.63 H new ATOM 176 N MET A 323 -20.898 -1.923 1.056 1.00 4.92 N ATOM 177 CA MET A 323 -19.685 -2.444 0.436 1.00 4.86 C ATOM 178 C MET A 323 -18.865 -1.298 -0.144 1.00 4.19 C ATOM 179 O MET A 323 -17.639 -1.372 -0.225 1.00 4.23 O ATOM 180 CB MET A 323 -20.034 -3.451 -0.669 1.00 5.17 C ATOM 181 CG MET A 323 -18.814 -4.061 -1.350 1.00 5.75 C ATOM 182 SD MET A 323 -19.242 -5.100 -2.761 1.00 6.61 S ATOM 183 CE MET A 323 -20.236 -6.362 -1.965 1.00 7.32 C ATOM 0 H MET A 323 -21.747 -2.070 0.510 1.00 4.92 H new ATOM 0 HA MET A 323 -19.097 -2.956 1.198 1.00 4.86 H new ATOM 0 HB2 MET A 323 -20.638 -4.251 -0.242 1.00 5.17 H new ATOM 0 HB3 MET A 323 -20.648 -2.954 -1.420 1.00 5.17 H new ATOM 0 HG2 MET A 323 -18.152 -3.261 -1.682 1.00 5.75 H new ATOM 0 HG3 MET A 323 -18.258 -4.654 -0.624 1.00 5.75 H new ATOM 0 HE1 MET A 323 -20.353 -7.211 -2.638 1.00 7.32 H new ATOM 0 HE2 MET A 323 -19.743 -6.689 -1.049 1.00 7.32 H new ATOM 0 HE3 MET A 323 -21.217 -5.953 -1.723 1.00 7.32 H new ATOM 193 N ALA A 324 -19.557 -0.231 -0.516 1.00 3.85 N ATOM 194 CA ALA A 324 -18.927 0.932 -1.118 1.00 3.64 C ATOM 195 C ALA A 324 -17.963 1.596 -0.141 1.00 3.69 C ATOM 196 O ALA A 324 -16.888 2.058 -0.528 1.00 3.64 O ATOM 197 CB ALA A 324 -19.991 1.910 -1.576 1.00 3.87 C ATOM 0 H ALA A 324 -20.568 -0.148 -0.409 1.00 3.85 H new ATOM 0 HA ALA A 324 -18.349 0.610 -1.984 1.00 3.64 H new ATOM 0 HB1 ALA A 324 -19.515 2.781 -2.027 1.00 3.87 H new ATOM 0 HB2 ALA A 324 -20.636 1.428 -2.311 1.00 3.87 H new ATOM 0 HB3 ALA A 324 -20.588 2.225 -0.720 1.00 3.87 H new ATOM 203 N ALA A 325 -18.345 1.625 1.131 1.00 4.10 N ATOM 204 CA ALA A 325 -17.489 2.176 2.176 1.00 4.50 C ATOM 205 C ALA A 325 -16.184 1.386 2.284 1.00 4.36 C ATOM 206 O ALA A 325 -15.118 1.950 2.532 1.00 4.39 O ATOM 207 CB ALA A 325 -18.219 2.174 3.506 1.00 5.40 C ATOM 0 H ALA A 325 -19.243 1.273 1.464 1.00 4.10 H new ATOM 0 HA ALA A 325 -17.243 3.204 1.911 1.00 4.50 H new ATOM 0 HB1 ALA A 325 -17.570 2.587 4.278 1.00 5.40 H new ATOM 0 HB2 ALA A 325 -19.121 2.781 3.427 1.00 5.40 H new ATOM 0 HB3 ALA A 325 -18.491 1.152 3.770 1.00 5.40 H new ATOM 213 N ALA A 326 -16.281 0.078 2.087 1.00 4.45 N ATOM 214 CA ALA A 326 -15.114 -0.796 2.122 1.00 4.76 C ATOM 215 C ALA A 326 -14.200 -0.523 0.931 1.00 4.25 C ATOM 216 O ALA A 326 -12.976 -0.487 1.068 1.00 4.39 O ATOM 217 CB ALA A 326 -15.543 -2.255 2.142 1.00 5.39 C ATOM 0 H ALA A 326 -17.160 -0.404 1.900 1.00 4.45 H new ATOM 0 HA ALA A 326 -14.556 -0.587 3.035 1.00 4.76 H new ATOM 0 HB1 ALA A 326 -14.660 -2.894 2.168 1.00 5.39 H new ATOM 0 HB2 ALA A 326 -16.153 -2.443 3.026 1.00 5.39 H new ATOM 0 HB3 ALA A 326 -16.124 -2.476 1.247 1.00 5.39 H new ATOM 223 N GLN A 327 -14.805 -0.323 -0.235 1.00 3.89 N ATOM 224 CA GLN A 327 -14.054 -0.055 -1.459 1.00 3.88 C ATOM 225 C GLN A 327 -13.251 1.238 -1.319 1.00 3.54 C ATOM 226 O GLN A 327 -12.096 1.316 -1.736 1.00 3.70 O ATOM 227 CB GLN A 327 -15.010 0.039 -2.650 1.00 4.13 C ATOM 228 CG GLN A 327 -15.903 -1.184 -2.809 1.00 4.57 C ATOM 229 CD GLN A 327 -16.869 -1.068 -3.971 1.00 5.04 C ATOM 230 OE1 GLN A 327 -17.269 0.150 -4.306 1.00 5.37 O flip ATOM 231 NE2 GLN A 327 -17.263 -2.072 -4.566 1.00 5.52 N flip ATOM 0 H GLN A 327 -15.817 -0.341 -0.360 1.00 3.89 H new ATOM 0 HA GLN A 327 -13.358 -0.876 -1.630 1.00 3.88 H new ATOM 0 HB2 GLN A 327 -15.636 0.924 -2.534 1.00 4.13 H new ATOM 0 HB3 GLN A 327 -14.429 0.176 -3.562 1.00 4.13 H new ATOM 0 HG2 GLN A 327 -15.279 -2.066 -2.950 1.00 4.57 H new ATOM 0 HG3 GLN A 327 -16.467 -1.336 -1.889 1.00 4.57 H new ATOM 0 HE21 GLN A 327 -16.935 -2.995 -4.282 1.00 5.52 H new ATOM 0 HE22 GLN A 327 -17.918 -1.980 -5.343 1.00 5.52 H new ATOM 240 N ALA A 328 -13.866 2.242 -0.701 1.00 3.40 N ATOM 241 CA ALA A 328 -13.209 3.523 -0.478 1.00 3.60 C ATOM 242 C ALA A 328 -12.069 3.391 0.530 1.00 3.61 C ATOM 243 O ALA A 328 -11.074 4.114 0.458 1.00 3.68 O ATOM 244 CB ALA A 328 -14.218 4.562 -0.008 1.00 4.16 C ATOM 0 H ALA A 328 -14.821 2.191 -0.345 1.00 3.40 H new ATOM 0 HA ALA A 328 -12.782 3.852 -1.425 1.00 3.60 H new ATOM 0 HB1 ALA A 328 -13.712 5.514 0.154 1.00 4.16 H new ATOM 0 HB2 ALA A 328 -14.991 4.687 -0.766 1.00 4.16 H new ATOM 0 HB3 ALA A 328 -14.674 4.230 0.925 1.00 4.16 H new ATOM 250 N ALA A 329 -12.203 2.446 1.453 1.00 3.87 N ATOM 251 CA ALA A 329 -11.199 2.242 2.486 1.00 4.31 C ATOM 252 C ALA A 329 -9.903 1.703 1.891 1.00 4.02 C ATOM 253 O ALA A 329 -8.816 2.201 2.192 1.00 4.18 O ATOM 254 CB ALA A 329 -11.731 1.299 3.556 1.00 5.14 C ATOM 0 H ALA A 329 -12.998 1.809 1.506 1.00 3.87 H new ATOM 0 HA ALA A 329 -10.980 3.206 2.946 1.00 4.31 H new ATOM 0 HB1 ALA A 329 -10.971 1.154 4.324 1.00 5.14 H new ATOM 0 HB2 ALA A 329 -12.625 1.728 4.007 1.00 5.14 H new ATOM 0 HB3 ALA A 329 -11.978 0.338 3.104 1.00 5.14 H new ATOM 260 N LEU A 330 -10.017 0.704 1.026 1.00 3.86 N ATOM 261 CA LEU A 330 -8.846 0.118 0.400 1.00 4.05 C ATOM 262 C LEU A 330 -8.268 1.063 -0.653 1.00 3.61 C ATOM 263 O LEU A 330 -7.062 1.065 -0.906 1.00 3.83 O ATOM 264 CB LEU A 330 -9.174 -1.259 -0.203 1.00 4.52 C ATOM 265 CG LEU A 330 -10.276 -1.291 -1.272 1.00 5.18 C ATOM 266 CD1 LEU A 330 -9.699 -1.044 -2.660 1.00 5.96 C ATOM 267 CD2 LEU A 330 -11.023 -2.615 -1.229 1.00 5.66 C ATOM 0 H LEU A 330 -10.904 0.286 0.745 1.00 3.86 H new ATOM 0 HA LEU A 330 -8.087 -0.032 1.168 1.00 4.05 H new ATOM 0 HB2 LEU A 330 -8.262 -1.667 -0.640 1.00 4.52 H new ATOM 0 HB3 LEU A 330 -9.465 -1.927 0.608 1.00 4.52 H new ATOM 0 HG LEU A 330 -10.982 -0.489 -1.054 1.00 5.18 H new ATOM 0 HD11 LEU A 330 -10.501 -1.072 -3.398 1.00 5.96 H new ATOM 0 HD12 LEU A 330 -9.217 -0.067 -2.685 1.00 5.96 H new ATOM 0 HD13 LEU A 330 -8.966 -1.816 -2.892 1.00 5.96 H new ATOM 0 HD21 LEU A 330 -11.800 -2.619 -1.993 1.00 5.66 H new ATOM 0 HD22 LEU A 330 -10.326 -3.432 -1.415 1.00 5.66 H new ATOM 0 HD23 LEU A 330 -11.479 -2.744 -0.247 1.00 5.66 H new ATOM 279 N GLN A 331 -9.138 1.881 -1.242 1.00 3.29 N ATOM 280 CA GLN A 331 -8.731 2.875 -2.232 1.00 3.38 C ATOM 281 C GLN A 331 -7.836 3.941 -1.594 1.00 3.36 C ATOM 282 O GLN A 331 -6.941 4.483 -2.236 1.00 3.53 O ATOM 283 CB GLN A 331 -9.975 3.521 -2.850 1.00 3.75 C ATOM 284 CG GLN A 331 -9.671 4.570 -3.903 1.00 4.36 C ATOM 285 CD GLN A 331 -10.930 5.170 -4.505 1.00 4.72 C ATOM 286 OE1 GLN A 331 -11.970 5.244 -3.854 1.00 5.26 O ATOM 287 NE2 GLN A 331 -10.840 5.608 -5.748 1.00 4.88 N ATOM 0 H GLN A 331 -10.139 1.874 -1.048 1.00 3.29 H new ATOM 0 HA GLN A 331 -8.157 2.379 -3.015 1.00 3.38 H new ATOM 0 HB2 GLN A 331 -10.592 2.741 -3.297 1.00 3.75 H new ATOM 0 HB3 GLN A 331 -10.565 3.979 -2.056 1.00 3.75 H new ATOM 0 HG2 GLN A 331 -9.071 5.364 -3.458 1.00 4.36 H new ATOM 0 HG3 GLN A 331 -9.071 4.122 -4.695 1.00 4.36 H new ATOM 0 HE21 GLN A 331 -9.958 5.528 -6.254 1.00 4.88 H new ATOM 0 HE22 GLN A 331 -11.652 6.026 -6.201 1.00 4.88 H new ATOM 296 N SER A 332 -8.090 4.235 -0.330 1.00 3.52 N ATOM 297 CA SER A 332 -7.290 5.208 0.404 1.00 4.01 C ATOM 298 C SER A 332 -6.021 4.559 0.953 1.00 4.13 C ATOM 299 O SER A 332 -5.031 5.237 1.223 1.00 4.40 O ATOM 300 CB SER A 332 -8.115 5.811 1.543 1.00 4.82 C ATOM 301 OG SER A 332 -7.371 6.778 2.268 1.00 5.25 O ATOM 0 H SER A 332 -8.845 3.814 0.212 1.00 3.52 H new ATOM 0 HA SER A 332 -6.997 6.004 -0.280 1.00 4.01 H new ATOM 0 HB2 SER A 332 -9.015 6.272 1.137 1.00 4.82 H new ATOM 0 HB3 SER A 332 -8.439 5.019 2.218 1.00 4.82 H new ATOM 0 HG SER A 332 -7.926 7.146 2.987 1.00 5.25 H new ATOM 307 N SER A 333 -6.070 3.247 1.120 1.00 4.24 N ATOM 308 CA SER A 333 -4.963 2.498 1.682 1.00 4.87 C ATOM 309 C SER A 333 -3.838 2.290 0.668 1.00 4.69 C ATOM 310 O SER A 333 -2.658 2.352 1.013 1.00 5.07 O ATOM 311 CB SER A 333 -5.456 1.154 2.207 1.00 5.50 C ATOM 312 OG SER A 333 -6.438 1.330 3.218 1.00 6.18 O ATOM 0 H SER A 333 -6.877 2.675 0.870 1.00 4.24 H new ATOM 0 HA SER A 333 -4.554 3.082 2.506 1.00 4.87 H new ATOM 0 HB2 SER A 333 -5.874 0.571 1.387 1.00 5.50 H new ATOM 0 HB3 SER A 333 -4.616 0.586 2.606 1.00 5.50 H new ATOM 0 HG SER A 333 -7.252 1.704 2.821 1.00 6.18 H new ATOM 318 N TRP A 334 -4.201 2.032 -0.579 1.00 4.36 N ATOM 319 CA TRP A 334 -3.217 1.757 -1.612 1.00 4.61 C ATOM 320 C TRP A 334 -3.195 2.890 -2.624 1.00 4.24 C ATOM 321 O TRP A 334 -4.194 3.578 -2.811 1.00 3.98 O ATOM 322 CB TRP A 334 -3.522 0.428 -2.306 1.00 5.51 C ATOM 323 CG TRP A 334 -3.443 -0.750 -1.380 1.00 6.03 C ATOM 324 CD1 TRP A 334 -4.469 -1.298 -0.665 1.00 6.54 C ATOM 325 CD2 TRP A 334 -2.279 -1.524 -1.072 1.00 6.46 C ATOM 326 NE1 TRP A 334 -4.010 -2.357 0.079 1.00 7.16 N ATOM 327 CE2 TRP A 334 -2.670 -2.519 -0.158 1.00 7.11 C ATOM 328 CE3 TRP A 334 -0.940 -1.473 -1.481 1.00 6.66 C ATOM 329 CZ2 TRP A 334 -1.774 -3.454 0.354 1.00 7.83 C ATOM 330 CZ3 TRP A 334 -0.054 -2.401 -0.969 1.00 7.45 C ATOM 331 CH2 TRP A 334 -0.474 -3.381 -0.063 1.00 7.97 C ATOM 0 H TRP A 334 -5.169 2.008 -0.899 1.00 4.36 H new ATOM 0 HA TRP A 334 -2.234 1.681 -1.146 1.00 4.61 H new ATOM 0 HB2 TRP A 334 -4.520 0.473 -2.743 1.00 5.51 H new ATOM 0 HB3 TRP A 334 -2.821 0.284 -3.128 1.00 5.51 H new ATOM 0 HD1 TRP A 334 -5.491 -0.950 -0.682 1.00 6.54 H new ATOM 0 HE1 TRP A 334 -4.575 -2.930 0.706 1.00 7.16 H new ATOM 0 HE3 TRP A 334 -0.607 -0.723 -2.183 1.00 6.66 H new ATOM 0 HZ2 TRP A 334 -2.095 -4.210 1.056 1.00 7.83 H new ATOM 0 HZ3 TRP A 334 0.982 -2.369 -1.274 1.00 7.45 H new ATOM 0 HH2 TRP A 334 0.243 -4.094 0.315 1.00 7.97 H new ATOM 342 N GLY A 335 -2.055 3.075 -3.268 1.00 4.55 N ATOM 343 CA GLY A 335 -1.884 4.207 -4.155 1.00 4.68 C ATOM 344 C GLY A 335 -1.391 5.427 -3.404 1.00 4.16 C ATOM 345 O GLY A 335 -1.620 6.564 -3.815 1.00 4.48 O ATOM 0 H GLY A 335 -1.243 2.462 -3.193 1.00 4.55 H new ATOM 0 HA2 GLY A 335 -1.175 3.951 -4.942 1.00 4.68 H new ATOM 0 HA3 GLY A 335 -2.832 4.436 -4.642 1.00 4.68 H new ATOM 349 N MET A 336 -0.712 5.180 -2.293 1.00 3.70 N ATOM 350 CA MET A 336 -0.175 6.249 -1.467 1.00 3.47 C ATOM 351 C MET A 336 1.163 6.717 -2.011 1.00 3.74 C ATOM 352 O MET A 336 1.902 5.942 -2.620 1.00 4.01 O ATOM 353 CB MET A 336 -0.004 5.773 -0.026 1.00 3.41 C ATOM 354 CG MET A 336 -1.312 5.454 0.684 1.00 3.73 C ATOM 355 SD MET A 336 -1.061 4.898 2.382 1.00 4.20 S ATOM 356 CE MET A 336 -0.317 6.359 3.112 1.00 5.08 C ATOM 0 H MET A 336 -0.520 4.242 -1.942 1.00 3.70 H new ATOM 0 HA MET A 336 -0.878 7.082 -1.486 1.00 3.47 H new ATOM 0 HB2 MET A 336 0.626 4.883 -0.021 1.00 3.41 H new ATOM 0 HB3 MET A 336 0.525 6.541 0.538 1.00 3.41 H new ATOM 0 HG2 MET A 336 -1.946 6.341 0.686 1.00 3.73 H new ATOM 0 HG3 MET A 336 -1.844 4.683 0.128 1.00 3.73 H new ATOM 0 HE1 MET A 336 -0.426 6.320 4.196 1.00 5.08 H new ATOM 0 HE2 MET A 336 0.742 6.396 2.855 1.00 5.08 H new ATOM 0 HE3 MET A 336 -0.814 7.250 2.730 1.00 5.08 H new ATOM 366 N MET A 337 1.459 7.990 -1.799 1.00 4.13 N ATOM 367 CA MET A 337 2.716 8.572 -2.245 1.00 4.69 C ATOM 368 C MET A 337 3.871 8.034 -1.406 1.00 4.24 C ATOM 369 O MET A 337 3.849 8.103 -0.177 1.00 3.85 O ATOM 370 CB MET A 337 2.653 10.099 -2.141 1.00 5.56 C ATOM 371 CG MET A 337 3.881 10.806 -2.697 1.00 6.32 C ATOM 372 SD MET A 337 4.124 10.508 -4.459 1.00 7.23 S ATOM 373 CE MET A 337 2.602 11.173 -5.126 1.00 8.06 C ATOM 0 H MET A 337 0.841 8.644 -1.318 1.00 4.13 H new ATOM 0 HA MET A 337 2.883 8.297 -3.286 1.00 4.69 H new ATOM 0 HB2 MET A 337 1.770 10.453 -2.673 1.00 5.56 H new ATOM 0 HB3 MET A 337 2.528 10.377 -1.095 1.00 5.56 H new ATOM 0 HG2 MET A 337 3.786 11.878 -2.525 1.00 6.32 H new ATOM 0 HG3 MET A 337 4.764 10.472 -2.152 1.00 6.32 H new ATOM 0 HE1 MET A 337 2.740 11.409 -6.181 1.00 8.06 H new ATOM 0 HE2 MET A 337 1.806 10.436 -5.020 1.00 8.06 H new ATOM 0 HE3 MET A 337 2.333 12.079 -4.584 1.00 8.06 H new ATOM 383 N GLY A 338 4.885 7.516 -2.092 1.00 4.64 N ATOM 384 CA GLY A 338 6.023 6.900 -1.433 1.00 4.49 C ATOM 385 C GLY A 338 6.788 7.878 -0.580 1.00 4.59 C ATOM 386 O GLY A 338 7.314 7.521 0.474 1.00 4.39 O ATOM 0 H GLY A 338 4.938 7.513 -3.111 1.00 4.64 H new ATOM 0 HA2 GLY A 338 5.677 6.073 -0.813 1.00 4.49 H new ATOM 0 HA3 GLY A 338 6.690 6.477 -2.184 1.00 4.49 H new ATOM 390 N MET A 339 6.864 9.114 -1.056 1.00 5.28 N ATOM 391 CA MET A 339 7.573 10.176 -0.356 1.00 5.81 C ATOM 392 C MET A 339 7.032 10.385 1.062 1.00 5.61 C ATOM 393 O MET A 339 7.731 10.911 1.928 1.00 6.06 O ATOM 394 CB MET A 339 7.478 11.491 -1.137 1.00 6.87 C ATOM 395 CG MET A 339 8.137 11.448 -2.507 1.00 7.56 C ATOM 396 SD MET A 339 7.961 13.001 -3.409 1.00 8.38 S ATOM 397 CE MET A 339 8.825 12.597 -4.925 1.00 9.13 C ATOM 0 H MET A 339 6.438 9.407 -1.935 1.00 5.28 H new ATOM 0 HA MET A 339 8.616 9.869 -0.281 1.00 5.81 H new ATOM 0 HB2 MET A 339 6.427 11.754 -1.259 1.00 6.87 H new ATOM 0 HB3 MET A 339 7.939 12.285 -0.549 1.00 6.87 H new ATOM 0 HG2 MET A 339 9.196 11.218 -2.390 1.00 7.56 H new ATOM 0 HG3 MET A 339 7.698 10.640 -3.092 1.00 7.56 H new ATOM 0 HE1 MET A 339 8.807 13.457 -5.594 1.00 9.13 H new ATOM 0 HE2 MET A 339 9.858 12.337 -4.696 1.00 9.13 H new ATOM 0 HE3 MET A 339 8.336 11.751 -5.408 1.00 9.13 H new ATOM 407 N LEU A 340 5.791 9.965 1.303 1.00 5.18 N ATOM 408 CA LEU A 340 5.176 10.109 2.618 1.00 5.41 C ATOM 409 C LEU A 340 5.809 9.154 3.626 1.00 5.02 C ATOM 410 O LEU A 340 5.708 9.357 4.835 1.00 5.64 O ATOM 411 CB LEU A 340 3.668 9.867 2.546 1.00 5.55 C ATOM 412 CG LEU A 340 2.893 10.811 1.624 1.00 6.05 C ATOM 413 CD1 LEU A 340 1.413 10.460 1.639 1.00 6.16 C ATOM 414 CD2 LEU A 340 3.105 12.259 2.040 1.00 7.07 C ATOM 0 H LEU A 340 5.194 9.523 0.604 1.00 5.18 H new ATOM 0 HA LEU A 340 5.350 11.132 2.952 1.00 5.41 H new ATOM 0 HB2 LEU A 340 3.497 8.843 2.215 1.00 5.55 H new ATOM 0 HB3 LEU A 340 3.256 9.950 3.552 1.00 5.55 H new ATOM 0 HG LEU A 340 3.268 10.692 0.608 1.00 6.05 H new ATOM 0 HD11 LEU A 340 0.872 11.138 0.979 1.00 6.16 H new ATOM 0 HD12 LEU A 340 1.279 9.435 1.295 1.00 6.16 H new ATOM 0 HD13 LEU A 340 1.027 10.555 2.654 1.00 6.16 H new ATOM 0 HD21 LEU A 340 2.546 12.915 1.373 1.00 7.07 H new ATOM 0 HD22 LEU A 340 2.755 12.399 3.063 1.00 7.07 H new ATOM 0 HD23 LEU A 340 4.166 12.502 1.983 1.00 7.07 H new ATOM 426 N ALA A 341 6.471 8.121 3.124 1.00 4.36 N ATOM 427 CA ALA A 341 7.134 7.148 3.980 1.00 4.43 C ATOM 428 C ALA A 341 8.648 7.309 3.884 1.00 4.77 C ATOM 429 O ALA A 341 9.405 6.363 4.115 1.00 5.40 O ATOM 430 CB ALA A 341 6.718 5.739 3.591 1.00 4.13 C ATOM 0 H ALA A 341 6.563 7.935 2.125 1.00 4.36 H new ATOM 0 HA ALA A 341 6.834 7.323 5.013 1.00 4.43 H new ATOM 0 HB1 ALA A 341 7.220 5.020 4.238 1.00 4.13 H new ATOM 0 HB2 ALA A 341 5.639 5.635 3.701 1.00 4.13 H new ATOM 0 HB3 ALA A 341 6.996 5.551 2.554 1.00 4.13 H new