USER MOD reduce.3.24.130724 H: found=0, std=0, add=172, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 172 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 180:sc= 0 (180deg=0) USER MOD Single : A 327 GLN : amide:sc= -0.802 K(o=-0.8,f=-0.13) USER MOD Single : A 331 GLN : amide:sc= -1.27! K(o=-1.3!,f=-0.036) 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 -136:sc= -0.0659 (180deg=-1.7) 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 Single : A 342 SER OG : rot 180:sc= 0 USER MOD Single : A 343 GLN : amide:sc= -1.27! K(o=-1.3!,f=-0.021) USER MOD Single : A 344 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 135 N PRO A 320 20.000 0.640 -2.487 1.00 4.45 N ATOM 136 CA PRO A 320 18.981 0.742 -3.540 1.00 4.02 C ATOM 137 C PRO A 320 18.411 -0.619 -3.945 1.00 3.55 C ATOM 138 O PRO A 320 17.195 -0.815 -3.937 1.00 3.28 O ATOM 139 CB PRO A 320 19.723 1.388 -4.715 1.00 4.60 C ATOM 140 CG PRO A 320 21.172 1.151 -4.448 1.00 5.20 C ATOM 141 CD PRO A 320 21.323 1.082 -2.955 1.00 5.13 C ATOM 0 HA PRO A 320 18.119 1.317 -3.203 1.00 4.02 H new ATOM 0 HB2 PRO A 320 19.420 0.943 -5.663 1.00 4.60 H new ATOM 0 HB3 PRO A 320 19.505 2.454 -4.779 1.00 4.60 H new ATOM 0 HG2 PRO A 320 21.506 0.225 -4.915 1.00 5.20 H new ATOM 0 HG3 PRO A 320 21.780 1.955 -4.863 1.00 5.20 H new ATOM 0 HD2 PRO A 320 22.105 0.380 -2.664 1.00 5.13 H new ATOM 0 HD3 PRO A 320 21.592 2.051 -2.535 1.00 5.13 H new ATOM 149 N ALA A 321 19.292 -1.563 -4.270 1.00 3.54 N ATOM 150 CA ALA A 321 18.867 -2.890 -4.703 1.00 3.23 C ATOM 151 C ALA A 321 18.217 -3.648 -3.554 1.00 2.87 C ATOM 152 O ALA A 321 17.316 -4.461 -3.761 1.00 2.56 O ATOM 153 CB ALA A 321 20.048 -3.673 -5.254 1.00 3.49 C ATOM 0 H ALA A 321 20.303 -1.433 -4.241 1.00 3.54 H new ATOM 0 HA ALA A 321 18.129 -2.771 -5.496 1.00 3.23 H new ATOM 0 HB1 ALA A 321 19.713 -4.660 -5.572 1.00 3.49 H new ATOM 0 HB2 ALA A 321 20.471 -3.141 -6.106 1.00 3.49 H new ATOM 0 HB3 ALA A 321 20.807 -3.780 -4.479 1.00 3.49 H new ATOM 159 N MET A 322 18.670 -3.367 -2.340 1.00 3.00 N ATOM 160 CA MET A 322 18.118 -4.008 -1.156 1.00 2.79 C ATOM 161 C MET A 322 16.677 -3.563 -0.934 1.00 2.47 C ATOM 162 O MET A 322 15.828 -4.361 -0.543 1.00 2.15 O ATOM 163 CB MET A 322 18.969 -3.699 0.076 1.00 3.15 C ATOM 164 CG MET A 322 20.421 -4.124 -0.066 1.00 3.58 C ATOM 165 SD MET A 322 20.603 -5.880 -0.434 1.00 4.04 S ATOM 166 CE MET A 322 22.375 -5.988 -0.671 1.00 5.05 C ATOM 0 H MET A 322 19.418 -2.700 -2.150 1.00 3.00 H new ATOM 0 HA MET A 322 18.129 -5.086 -1.315 1.00 2.79 H new ATOM 0 HB2 MET A 322 18.930 -2.628 0.275 1.00 3.15 H new ATOM 0 HB3 MET A 322 18.535 -4.200 0.942 1.00 3.15 H new ATOM 0 HG2 MET A 322 20.889 -3.541 -0.859 1.00 3.58 H new ATOM 0 HG3 MET A 322 20.954 -3.894 0.856 1.00 3.58 H new ATOM 0 HE1 MET A 322 22.649 -7.016 -0.907 1.00 5.05 H new ATOM 0 HE2 MET A 322 22.673 -5.336 -1.492 1.00 5.05 H new ATOM 0 HE3 MET A 322 22.884 -5.677 0.242 1.00 5.05 H new ATOM 176 N MET A 323 16.403 -2.286 -1.204 1.00 2.62 N ATOM 177 CA MET A 323 15.046 -1.751 -1.105 1.00 2.46 C ATOM 178 C MET A 323 14.143 -2.392 -2.152 1.00 2.10 C ATOM 179 O MET A 323 12.971 -2.659 -1.896 1.00 1.85 O ATOM 180 CB MET A 323 15.043 -0.229 -1.288 1.00 2.84 C ATOM 181 CG MET A 323 15.707 0.531 -0.154 1.00 3.05 C ATOM 182 SD MET A 323 15.647 2.319 -0.400 1.00 3.43 S ATOM 183 CE MET A 323 16.506 2.890 1.065 1.00 3.62 C ATOM 0 H MET A 323 17.104 -1.603 -1.493 1.00 2.62 H new ATOM 0 HA MET A 323 14.666 -1.986 -0.111 1.00 2.46 H new ATOM 0 HB2 MET A 323 15.550 0.015 -2.221 1.00 2.84 H new ATOM 0 HB3 MET A 323 14.013 0.113 -1.386 1.00 2.84 H new ATOM 0 HG2 MET A 323 15.216 0.279 0.786 1.00 3.05 H new ATOM 0 HG3 MET A 323 16.746 0.213 -0.066 1.00 3.05 H new ATOM 0 HE1 MET A 323 16.551 3.979 1.059 1.00 3.62 H new ATOM 0 HE2 MET A 323 15.972 2.554 1.954 1.00 3.62 H new ATOM 0 HE3 MET A 323 17.518 2.485 1.075 1.00 3.62 H new ATOM 193 N ALA A 324 14.708 -2.644 -3.325 1.00 2.17 N ATOM 194 CA ALA A 324 13.969 -3.256 -4.423 1.00 1.99 C ATOM 195 C ALA A 324 13.619 -4.703 -4.099 1.00 1.65 C ATOM 196 O ALA A 324 12.489 -5.143 -4.312 1.00 1.44 O ATOM 197 CB ALA A 324 14.774 -3.182 -5.713 1.00 2.32 C ATOM 0 H ALA A 324 15.682 -2.433 -3.542 1.00 2.17 H new ATOM 0 HA ALA A 324 13.041 -2.701 -4.559 1.00 1.99 H new ATOM 0 HB1 ALA A 324 14.208 -3.643 -6.522 1.00 2.32 H new ATOM 0 HB2 ALA A 324 14.973 -2.139 -5.958 1.00 2.32 H new ATOM 0 HB3 ALA A 324 15.718 -3.711 -5.583 1.00 2.32 H new ATOM 203 N ALA A 325 14.595 -5.436 -3.570 1.00 1.69 N ATOM 204 CA ALA A 325 14.379 -6.813 -3.152 1.00 1.53 C ATOM 205 C ALA A 325 13.388 -6.861 -1.996 1.00 1.28 C ATOM 206 O ALA A 325 12.565 -7.772 -1.901 1.00 1.15 O ATOM 207 CB ALA A 325 15.698 -7.463 -2.755 1.00 1.81 C ATOM 0 H ALA A 325 15.545 -5.096 -3.421 1.00 1.69 H new ATOM 0 HA ALA A 325 13.962 -7.372 -3.990 1.00 1.53 H new ATOM 0 HB1 ALA A 325 15.518 -8.492 -2.445 1.00 1.81 H new ATOM 0 HB2 ALA A 325 16.379 -7.454 -3.606 1.00 1.81 H new ATOM 0 HB3 ALA A 325 16.143 -6.908 -1.929 1.00 1.81 H new ATOM 213 N ALA A 326 13.467 -5.859 -1.126 1.00 1.36 N ATOM 214 CA ALA A 326 12.559 -5.733 -0.010 1.00 1.30 C ATOM 215 C ALA A 326 11.154 -5.491 -0.522 1.00 1.05 C ATOM 216 O ALA A 326 10.224 -6.167 -0.115 1.00 0.93 O ATOM 217 CB ALA A 326 13.000 -4.595 0.895 1.00 1.68 C ATOM 0 H ALA A 326 14.164 -5.117 -1.182 1.00 1.36 H new ATOM 0 HA ALA A 326 12.569 -6.656 0.569 1.00 1.30 H new ATOM 0 HB1 ALA A 326 12.309 -4.508 1.733 1.00 1.68 H new ATOM 0 HB2 ALA A 326 14.003 -4.797 1.271 1.00 1.68 H new ATOM 0 HB3 ALA A 326 13.005 -3.662 0.331 1.00 1.68 H new ATOM 223 N GLN A 327 11.022 -4.543 -1.440 1.00 1.11 N ATOM 224 CA GLN A 327 9.731 -4.199 -2.022 1.00 1.11 C ATOM 225 C GLN A 327 9.062 -5.412 -2.629 1.00 0.86 C ATOM 226 O GLN A 327 7.896 -5.699 -2.359 1.00 0.84 O ATOM 227 CB GLN A 327 9.917 -3.220 -3.160 1.00 1.38 C ATOM 228 CG GLN A 327 9.103 -1.938 -3.037 1.00 1.63 C ATOM 229 CD GLN A 327 7.621 -2.184 -2.849 1.00 1.81 C ATOM 230 OE1 GLN A 327 6.872 -2.321 -3.818 1.00 2.56 O ATOM 231 NE2 GLN A 327 7.183 -2.210 -1.601 1.00 1.90 N ATOM 0 H GLN A 327 11.802 -3.993 -1.801 1.00 1.11 H new ATOM 0 HA GLN A 327 9.126 -3.782 -1.217 1.00 1.11 H new ATOM 0 HB2 GLN A 327 10.973 -2.959 -3.227 1.00 1.38 H new ATOM 0 HB3 GLN A 327 9.651 -3.715 -4.094 1.00 1.38 H new ATOM 0 HG2 GLN A 327 9.478 -1.358 -2.194 1.00 1.63 H new ATOM 0 HG3 GLN A 327 9.253 -1.334 -3.932 1.00 1.63 H new ATOM 0 HE21 GLN A 327 7.838 -2.092 -0.828 1.00 1.90 H new ATOM 0 HE22 GLN A 327 6.190 -2.348 -1.412 1.00 1.90 H new ATOM 240 N ALA A 328 9.822 -6.120 -3.456 1.00 0.82 N ATOM 241 CA ALA A 328 9.306 -7.268 -4.174 1.00 0.84 C ATOM 242 C ALA A 328 8.809 -8.307 -3.214 1.00 0.70 C ATOM 243 O ALA A 328 7.725 -8.866 -3.378 1.00 0.80 O ATOM 244 CB ALA A 328 10.378 -7.901 -5.033 1.00 0.98 C ATOM 0 H ALA A 328 10.803 -5.914 -3.643 1.00 0.82 H new ATOM 0 HA ALA A 328 8.491 -6.913 -4.805 1.00 0.84 H new ATOM 0 HB1 ALA A 328 9.962 -8.760 -5.560 1.00 0.98 H new ATOM 0 HB2 ALA A 328 10.741 -7.172 -5.757 1.00 0.98 H new ATOM 0 HB3 ALA A 328 11.204 -8.228 -4.402 1.00 0.98 H new ATOM 250 N ALA A 329 9.619 -8.566 -2.212 1.00 0.61 N ATOM 251 CA ALA A 329 9.352 -9.661 -1.335 1.00 0.69 C ATOM 252 C ALA A 329 8.313 -9.285 -0.286 1.00 0.55 C ATOM 253 O ALA A 329 7.392 -10.045 0.012 1.00 0.63 O ATOM 254 CB ALA A 329 10.630 -10.168 -0.684 1.00 0.92 C ATOM 0 H ALA A 329 10.460 -8.032 -1.993 1.00 0.61 H new ATOM 0 HA ALA A 329 8.940 -10.473 -1.935 1.00 0.69 H new ATOM 0 HB1 ALA A 329 10.395 -11.001 -0.022 1.00 0.92 H new ATOM 0 HB2 ALA A 329 11.324 -10.502 -1.456 1.00 0.92 H new ATOM 0 HB3 ALA A 329 11.088 -9.364 -0.107 1.00 0.92 H new ATOM 260 N LEU A 330 8.477 -8.092 0.261 1.00 0.46 N ATOM 261 CA LEU A 330 7.573 -7.539 1.259 1.00 0.45 C ATOM 262 C LEU A 330 6.227 -7.163 0.644 1.00 0.41 C ATOM 263 O LEU A 330 5.302 -6.778 1.360 1.00 0.46 O ATOM 264 CB LEU A 330 8.215 -6.317 1.932 1.00 0.59 C ATOM 265 CG LEU A 330 9.114 -6.626 3.131 1.00 0.93 C ATOM 266 CD1 LEU A 330 9.767 -5.356 3.649 1.00 1.52 C ATOM 267 CD2 LEU A 330 8.318 -7.301 4.238 1.00 1.59 C ATOM 0 H LEU A 330 9.251 -7.472 0.022 1.00 0.46 H new ATOM 0 HA LEU A 330 7.391 -8.306 2.012 1.00 0.45 H new ATOM 0 HB2 LEU A 330 8.803 -5.780 1.187 1.00 0.59 H new ATOM 0 HB3 LEU A 330 7.422 -5.644 2.258 1.00 0.59 H new ATOM 0 HG LEU A 330 9.897 -7.310 2.803 1.00 0.93 H new ATOM 0 HD11 LEU A 330 10.403 -5.595 4.502 1.00 1.52 H new ATOM 0 HD12 LEU A 330 10.372 -4.910 2.860 1.00 1.52 H new ATOM 0 HD13 LEU A 330 8.996 -4.650 3.958 1.00 1.52 H new ATOM 0 HD21 LEU A 330 8.975 -7.513 5.082 1.00 1.59 H new ATOM 0 HD22 LEU A 330 7.513 -6.641 4.562 1.00 1.59 H new ATOM 0 HD23 LEU A 330 7.895 -8.234 3.865 1.00 1.59 H new ATOM 279 N GLN A 331 6.140 -7.255 -0.683 1.00 0.46 N ATOM 280 CA GLN A 331 4.949 -6.864 -1.432 1.00 0.59 C ATOM 281 C GLN A 331 3.670 -7.488 -0.858 1.00 0.59 C ATOM 282 O GLN A 331 2.594 -6.898 -0.945 1.00 0.70 O ATOM 283 CB GLN A 331 5.103 -7.270 -2.901 1.00 0.77 C ATOM 284 CG GLN A 331 3.998 -6.747 -3.809 1.00 1.46 C ATOM 285 CD GLN A 331 4.100 -7.261 -5.234 1.00 1.83 C ATOM 286 OE1 GLN A 331 3.722 -6.575 -6.186 1.00 2.27 O ATOM 287 NE2 GLN A 331 4.604 -8.474 -5.390 1.00 2.41 N ATOM 0 H GLN A 331 6.898 -7.604 -1.270 1.00 0.46 H new ATOM 0 HA GLN A 331 4.854 -5.781 -1.349 1.00 0.59 H new ATOM 0 HB2 GLN A 331 6.063 -6.907 -3.269 1.00 0.77 H new ATOM 0 HB3 GLN A 331 5.127 -8.358 -2.966 1.00 0.77 H new ATOM 0 HG2 GLN A 331 3.031 -7.033 -3.395 1.00 1.46 H new ATOM 0 HG3 GLN A 331 4.031 -5.658 -3.820 1.00 1.46 H new ATOM 0 HE21 GLN A 331 4.905 -9.010 -4.576 1.00 2.41 H new ATOM 0 HE22 GLN A 331 4.691 -8.874 -6.324 1.00 2.41 H new ATOM 296 N SER A 332 3.795 -8.668 -0.261 1.00 0.53 N ATOM 297 CA SER A 332 2.653 -9.347 0.337 1.00 0.59 C ATOM 298 C SER A 332 2.040 -8.522 1.468 1.00 0.58 C ATOM 299 O SER A 332 0.834 -8.305 1.503 1.00 0.67 O ATOM 300 CB SER A 332 3.079 -10.718 0.860 1.00 0.63 C ATOM 301 OG SER A 332 3.709 -11.467 -0.164 1.00 1.46 O ATOM 0 H SER A 332 4.677 -9.174 -0.179 1.00 0.53 H new ATOM 0 HA SER A 332 1.893 -9.472 -0.435 1.00 0.59 H new ATOM 0 HB2 SER A 332 3.761 -10.597 1.702 1.00 0.63 H new ATOM 0 HB3 SER A 332 2.208 -11.259 1.231 1.00 0.63 H new ATOM 0 HG SER A 332 3.977 -12.341 0.188 1.00 1.46 H new ATOM 307 N SER A 333 2.879 -8.040 2.373 1.00 0.54 N ATOM 308 CA SER A 333 2.402 -7.312 3.539 1.00 0.62 C ATOM 309 C SER A 333 2.377 -5.806 3.279 1.00 0.65 C ATOM 310 O SER A 333 1.389 -5.132 3.568 1.00 0.70 O ATOM 311 CB SER A 333 3.283 -7.631 4.749 1.00 0.74 C ATOM 312 OG SER A 333 2.859 -6.921 5.903 1.00 1.39 O ATOM 0 H SER A 333 3.893 -8.140 2.322 1.00 0.54 H new ATOM 0 HA SER A 333 1.381 -7.630 3.747 1.00 0.62 H new ATOM 0 HB2 SER A 333 3.255 -8.702 4.949 1.00 0.74 H new ATOM 0 HB3 SER A 333 4.319 -7.376 4.524 1.00 0.74 H new ATOM 0 HG SER A 333 3.441 -7.148 6.659 1.00 1.39 H new ATOM 318 N TRP A 334 3.455 -5.282 2.714 1.00 0.67 N ATOM 319 CA TRP A 334 3.602 -3.844 2.548 1.00 0.77 C ATOM 320 C TRP A 334 2.957 -3.378 1.247 1.00 0.76 C ATOM 321 O TRP A 334 2.342 -2.314 1.193 1.00 0.83 O ATOM 322 CB TRP A 334 5.088 -3.467 2.582 1.00 0.89 C ATOM 323 CG TRP A 334 5.344 -1.996 2.444 1.00 1.04 C ATOM 324 CD1 TRP A 334 5.902 -1.362 1.373 1.00 1.68 C ATOM 325 CD2 TRP A 334 5.048 -0.974 3.404 1.00 1.63 C ATOM 326 NE1 TRP A 334 5.985 -0.013 1.611 1.00 2.16 N ATOM 327 CE2 TRP A 334 5.462 0.252 2.849 1.00 2.03 C ATOM 328 CE3 TRP A 334 4.477 -0.975 4.681 1.00 2.43 C ATOM 329 CZ2 TRP A 334 5.321 1.461 3.524 1.00 2.72 C ATOM 330 CZ3 TRP A 334 4.334 0.226 5.348 1.00 3.17 C ATOM 331 CH2 TRP A 334 4.755 1.429 4.768 1.00 3.18 C ATOM 0 H TRP A 334 4.240 -5.831 2.363 1.00 0.67 H new ATOM 0 HA TRP A 334 3.091 -3.343 3.370 1.00 0.77 H new ATOM 0 HB2 TRP A 334 5.520 -3.815 3.521 1.00 0.89 H new ATOM 0 HB3 TRP A 334 5.605 -3.993 1.779 1.00 0.89 H new ATOM 0 HD1 TRP A 334 6.231 -1.851 0.468 1.00 1.68 H new ATOM 0 HE1 TRP A 334 6.373 0.680 0.970 1.00 2.16 H new ATOM 0 HE3 TRP A 334 4.154 -1.899 5.137 1.00 2.43 H new ATOM 0 HZ2 TRP A 334 5.647 2.391 3.081 1.00 2.72 H new ATOM 0 HZ3 TRP A 334 3.890 0.237 6.333 1.00 3.17 H new ATOM 0 HH2 TRP A 334 4.630 2.352 5.315 1.00 3.18 H new ATOM 342 N GLY A 335 3.074 -4.193 0.207 1.00 0.74 N ATOM 343 CA GLY A 335 2.463 -3.860 -1.068 1.00 0.83 C ATOM 344 C GLY A 335 0.950 -3.949 -1.014 1.00 0.76 C ATOM 345 O GLY A 335 0.251 -3.234 -1.732 1.00 0.80 O ATOM 0 H GLY A 335 3.580 -5.078 0.222 1.00 0.74 H new ATOM 0 HA2 GLY A 335 2.757 -2.851 -1.358 1.00 0.83 H new ATOM 0 HA3 GLY A 335 2.839 -4.535 -1.837 1.00 0.83 H new ATOM 349 N MET A 336 0.445 -4.821 -0.147 1.00 0.70 N ATOM 350 CA MET A 336 -0.996 -4.999 0.010 1.00 0.70 C ATOM 351 C MET A 336 -1.632 -3.755 0.620 1.00 0.61 C ATOM 352 O MET A 336 -2.819 -3.519 0.439 1.00 0.61 O ATOM 353 CB MET A 336 -1.317 -6.219 0.884 1.00 0.80 C ATOM 354 CG MET A 336 -2.807 -6.543 0.953 1.00 0.93 C ATOM 355 SD MET A 336 -3.195 -7.863 2.121 1.00 1.58 S ATOM 356 CE MET A 336 -2.292 -9.233 1.406 1.00 2.31 C ATOM 0 H MET A 336 1.011 -5.416 0.458 1.00 0.70 H new ATOM 0 HA MET A 336 -1.412 -5.164 -0.984 1.00 0.70 H new ATOM 0 HB2 MET A 336 -0.782 -7.086 0.495 1.00 0.80 H new ATOM 0 HB3 MET A 336 -0.945 -6.041 1.893 1.00 0.80 H new ATOM 0 HG2 MET A 336 -3.355 -5.644 1.236 1.00 0.93 H new ATOM 0 HG3 MET A 336 -3.156 -6.830 -0.039 1.00 0.93 H new ATOM 0 HE1 MET A 336 -2.917 -10.126 1.418 1.00 2.31 H new ATOM 0 HE2 MET A 336 -2.021 -8.993 0.378 1.00 2.31 H new ATOM 0 HE3 MET A 336 -1.387 -9.415 1.986 1.00 2.31 H new ATOM 366 N MET A 337 -0.831 -2.960 1.334 1.00 0.61 N ATOM 367 CA MET A 337 -1.333 -1.754 1.990 1.00 0.62 C ATOM 368 C MET A 337 -2.079 -0.864 0.998 1.00 0.56 C ATOM 369 O MET A 337 -3.201 -0.438 1.260 1.00 0.59 O ATOM 370 CB MET A 337 -0.185 -0.964 2.626 1.00 0.74 C ATOM 371 CG MET A 337 -0.649 0.276 3.373 1.00 1.19 C ATOM 372 SD MET A 337 0.714 1.248 4.041 1.00 2.22 S ATOM 373 CE MET A 337 -0.195 2.535 4.894 1.00 3.15 C ATOM 0 H MET A 337 0.165 -3.131 1.471 1.00 0.61 H new ATOM 0 HA MET A 337 -2.025 -2.067 2.772 1.00 0.62 H new ATOM 0 HB2 MET A 337 0.356 -1.613 3.315 1.00 0.74 H new ATOM 0 HB3 MET A 337 0.518 -0.669 1.848 1.00 0.74 H new ATOM 0 HG2 MET A 337 -1.237 0.900 2.700 1.00 1.19 H new ATOM 0 HG3 MET A 337 -1.308 -0.023 4.188 1.00 1.19 H new ATOM 0 HE1 MET A 337 0.506 3.224 5.365 1.00 3.15 H new ATOM 0 HE2 MET A 337 -0.814 3.078 4.180 1.00 3.15 H new ATOM 0 HE3 MET A 337 -0.831 2.087 5.657 1.00 3.15 H new ATOM 383 N GLY A 338 -1.457 -0.610 -0.147 1.00 0.60 N ATOM 384 CA GLY A 338 -2.074 0.222 -1.164 1.00 0.66 C ATOM 385 C GLY A 338 -3.270 -0.439 -1.803 1.00 0.57 C ATOM 386 O GLY A 338 -4.243 0.231 -2.124 1.00 0.58 O ATOM 0 H GLY A 338 -0.533 -0.967 -0.390 1.00 0.60 H new ATOM 0 HA2 GLY A 338 -2.381 1.168 -0.718 1.00 0.66 H new ATOM 0 HA3 GLY A 338 -1.338 0.456 -1.933 1.00 0.66 H new ATOM 390 N MET A 339 -3.211 -1.756 -1.970 1.00 0.58 N ATOM 391 CA MET A 339 -4.317 -2.497 -2.572 1.00 0.66 C ATOM 392 C MET A 339 -5.509 -2.501 -1.640 1.00 0.54 C ATOM 393 O MET A 339 -6.648 -2.286 -2.056 1.00 0.62 O ATOM 394 CB MET A 339 -3.919 -3.941 -2.841 1.00 0.85 C ATOM 395 CG MET A 339 -2.636 -4.090 -3.642 1.00 1.24 C ATOM 396 SD MET A 339 -2.744 -3.326 -5.272 1.00 2.05 S ATOM 397 CE MET A 339 -1.102 -3.662 -5.904 1.00 2.55 C ATOM 0 H MET A 339 -2.414 -2.331 -1.699 1.00 0.58 H new ATOM 0 HA MET A 339 -4.572 -2.007 -3.512 1.00 0.66 H new ATOM 0 HB2 MET A 339 -3.803 -4.458 -1.889 1.00 0.85 H new ATOM 0 HB3 MET A 339 -4.729 -4.437 -3.376 1.00 0.85 H new ATOM 0 HG2 MET A 339 -1.812 -3.641 -3.088 1.00 1.24 H new ATOM 0 HG3 MET A 339 -2.404 -5.149 -3.756 1.00 1.24 H new ATOM 0 HE1 MET A 339 -1.008 -3.251 -6.909 1.00 2.55 H new ATOM 0 HE2 MET A 339 -0.360 -3.201 -5.252 1.00 2.55 H new ATOM 0 HE3 MET A 339 -0.938 -4.739 -5.935 1.00 2.55 H new ATOM 407 N LEU A 340 -5.224 -2.715 -0.365 1.00 0.46 N ATOM 408 CA LEU A 340 -6.256 -2.803 0.643 1.00 0.58 C ATOM 409 C LEU A 340 -6.920 -1.443 0.824 1.00 0.56 C ATOM 410 O LEU A 340 -8.138 -1.333 0.844 1.00 0.69 O ATOM 411 CB LEU A 340 -5.665 -3.284 1.972 1.00 0.73 C ATOM 412 CG LEU A 340 -6.666 -3.442 3.115 1.00 1.13 C ATOM 413 CD1 LEU A 340 -7.665 -4.548 2.805 1.00 1.60 C ATOM 414 CD2 LEU A 340 -5.934 -3.723 4.418 1.00 1.76 C ATOM 0 H LEU A 340 -4.276 -2.831 -0.007 1.00 0.46 H new ATOM 0 HA LEU A 340 -7.005 -3.524 0.317 1.00 0.58 H new ATOM 0 HB2 LEU A 340 -5.174 -4.243 1.806 1.00 0.73 H new ATOM 0 HB3 LEU A 340 -4.893 -2.580 2.283 1.00 0.73 H new ATOM 0 HG LEU A 340 -7.220 -2.510 3.225 1.00 1.13 H new ATOM 0 HD11 LEU A 340 -8.369 -4.644 3.631 1.00 1.60 H new ATOM 0 HD12 LEU A 340 -8.208 -4.302 1.892 1.00 1.60 H new ATOM 0 HD13 LEU A 340 -7.134 -5.490 2.669 1.00 1.60 H new ATOM 0 HD21 LEU A 340 -6.658 -3.834 5.225 1.00 1.76 H new ATOM 0 HD22 LEU A 340 -5.356 -4.642 4.320 1.00 1.76 H new ATOM 0 HD23 LEU A 340 -5.262 -2.895 4.644 1.00 1.76 H new ATOM 426 N ALA A 341 -6.088 -0.414 0.936 1.00 0.52 N ATOM 427 CA ALA A 341 -6.542 0.964 1.048 1.00 0.69 C ATOM 428 C ALA A 341 -7.254 1.406 -0.222 1.00 0.70 C ATOM 429 O ALA A 341 -8.184 2.215 -0.174 1.00 0.88 O ATOM 430 CB ALA A 341 -5.370 1.886 1.343 1.00 0.82 C ATOM 0 H ALA A 341 -5.073 -0.515 0.952 1.00 0.52 H new ATOM 0 HA ALA A 341 -7.250 1.022 1.874 1.00 0.69 H new ATOM 0 HB1 ALA A 341 -5.726 2.913 1.424 1.00 0.82 H new ATOM 0 HB2 ALA A 341 -4.901 1.590 2.281 1.00 0.82 H new ATOM 0 HB3 ALA A 341 -4.641 1.817 0.536 1.00 0.82 H new ATOM 436 N SER A 342 -6.819 0.874 -1.358 1.00 0.64 N ATOM 437 CA SER A 342 -7.414 1.236 -2.627 1.00 0.84 C ATOM 438 C SER A 342 -8.841 0.710 -2.677 1.00 0.86 C ATOM 439 O SER A 342 -9.764 1.451 -2.991 1.00 1.04 O ATOM 440 CB SER A 342 -6.598 0.671 -3.798 1.00 1.02 C ATOM 441 OG SER A 342 -7.091 1.128 -5.049 1.00 1.61 O ATOM 0 H SER A 342 -6.061 0.195 -1.421 1.00 0.64 H new ATOM 0 HA SER A 342 -7.419 2.322 -2.718 1.00 0.84 H new ATOM 0 HB2 SER A 342 -5.554 0.964 -3.689 1.00 1.02 H new ATOM 0 HB3 SER A 342 -6.628 -0.418 -3.771 1.00 1.02 H new ATOM 0 HG SER A 342 -6.548 0.751 -5.772 1.00 1.61 H new ATOM 447 N GLN A 343 -9.021 -0.557 -2.313 1.00 0.77 N ATOM 448 CA GLN A 343 -10.357 -1.142 -2.219 1.00 0.94 C ATOM 449 C GLN A 343 -11.135 -0.500 -1.074 1.00 1.02 C ATOM 450 O GLN A 343 -12.354 -0.363 -1.137 1.00 1.20 O ATOM 451 CB GLN A 343 -10.282 -2.655 -1.996 1.00 1.05 C ATOM 452 CG GLN A 343 -9.622 -3.419 -3.136 1.00 1.73 C ATOM 453 CD GLN A 343 -9.653 -4.921 -2.921 1.00 2.21 C ATOM 454 OE1 GLN A 343 -8.760 -5.644 -3.360 1.00 2.89 O ATOM 455 NE2 GLN A 343 -10.693 -5.406 -2.257 1.00 2.59 N ATOM 0 H GLN A 343 -8.262 -1.197 -2.079 1.00 0.77 H new ATOM 0 HA GLN A 343 -10.871 -0.953 -3.162 1.00 0.94 H new ATOM 0 HB2 GLN A 343 -9.731 -2.849 -1.076 1.00 1.05 H new ATOM 0 HB3 GLN A 343 -11.291 -3.041 -1.851 1.00 1.05 H new ATOM 0 HG2 GLN A 343 -10.127 -3.178 -4.071 1.00 1.73 H new ATOM 0 HG3 GLN A 343 -8.588 -3.091 -3.239 1.00 1.73 H new ATOM 0 HE21 GLN A 343 -11.414 -4.775 -1.908 1.00 2.59 H new ATOM 0 HE22 GLN A 343 -10.772 -6.410 -2.095 1.00 2.59 H new ATOM 464 N GLN A 344 -10.409 -0.106 -0.035 1.00 1.01 N ATOM 465 CA GLN A 344 -11.001 0.499 1.152 1.00 1.26 C ATOM 466 C GLN A 344 -11.734 1.793 0.812 1.00 1.63 C ATOM 467 O GLN A 344 -12.927 1.932 1.074 1.00 2.07 O ATOM 468 CB GLN A 344 -9.915 0.782 2.195 1.00 1.72 C ATOM 469 CG GLN A 344 -10.430 1.468 3.450 1.00 1.96 C ATOM 470 CD GLN A 344 -9.321 1.775 4.434 1.00 2.53 C ATOM 471 OE1 GLN A 344 -9.007 0.968 5.309 1.00 3.07 O ATOM 472 NE2 GLN A 344 -8.720 2.946 4.298 1.00 3.10 N ATOM 0 H GLN A 344 -9.394 -0.197 0.009 1.00 1.01 H new ATOM 0 HA GLN A 344 -11.725 -0.207 1.559 1.00 1.26 H new ATOM 0 HB2 GLN A 344 -9.441 -0.158 2.475 1.00 1.72 H new ATOM 0 HB3 GLN A 344 -9.144 1.405 1.742 1.00 1.72 H new ATOM 0 HG2 GLN A 344 -10.934 2.394 3.174 1.00 1.96 H new ATOM 0 HG3 GLN A 344 -11.173 0.831 3.930 1.00 1.96 H new ATOM 0 HE21 GLN A 344 -9.011 3.586 3.559 1.00 3.10 H new ATOM 0 HE22 GLN A 344 -7.966 3.209 4.932 1.00 3.10 H new