USER MOD reduce.3.24.130724 H: found=0, std=0, add=172, rem=0, adj=6 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 145:sc= -0.165 (180deg=-0.683) USER MOD Single : A 327 GLN : amide:sc= -1.67! C(o=-1.7!,f=-6.6!) USER MOD Single : A 331 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 332 SER OG : rot 180:sc= 0 USER MOD Single : A 333 SER OG : rot 180:sc= 0.0277 USER MOD Single : A 336 MET CE :methyl -179:sc= 0 (180deg=-0.000411) USER MOD Single : A 337 MET CE :methyl 153:sc= 0 (180deg=-0.67) USER MOD Single : A 339 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 342 SER OG : rot -86:sc= 1.25 USER MOD Single : A 343 GLN : amide:sc= -0.0662 K(o=-0.066,f=-1.5!) USER MOD Single : A 344 GLN : amide:sc= 0.0965 X(o=0.096,f=0) USER MOD ----------------------------------------------------------------- ATOM 135 N PRO A 320 19.232 0.747 -4.077 1.00 4.45 N ATOM 136 CA PRO A 320 19.842 -0.364 -3.334 1.00 4.02 C ATOM 137 C PRO A 320 19.145 -1.691 -3.600 1.00 3.55 C ATOM 138 O PRO A 320 17.916 -1.789 -3.535 1.00 3.28 O ATOM 139 CB PRO A 320 19.661 0.041 -1.871 1.00 4.60 C ATOM 140 CG PRO A 320 19.493 1.518 -1.902 1.00 5.20 C ATOM 141 CD PRO A 320 18.769 1.818 -3.182 1.00 5.13 C ATOM 0 HA PRO A 320 20.881 -0.521 -3.624 1.00 4.02 H new ATOM 0 HB2 PRO A 320 18.791 -0.447 -1.431 1.00 4.60 H new ATOM 0 HB3 PRO A 320 20.525 -0.246 -1.272 1.00 4.60 H new ATOM 0 HG2 PRO A 320 18.924 1.865 -1.040 1.00 5.20 H new ATOM 0 HG3 PRO A 320 20.459 2.023 -1.871 1.00 5.20 H new ATOM 0 HD2 PRO A 320 17.687 1.795 -3.050 1.00 5.13 H new ATOM 0 HD3 PRO A 320 19.022 2.805 -3.568 1.00 5.13 H new ATOM 149 N ALA A 321 19.948 -2.713 -3.878 1.00 3.54 N ATOM 150 CA ALA A 321 19.443 -4.036 -4.225 1.00 3.23 C ATOM 151 C ALA A 321 18.641 -4.643 -3.083 1.00 2.87 C ATOM 152 O ALA A 321 17.679 -5.376 -3.314 1.00 2.56 O ATOM 153 CB ALA A 321 20.595 -4.952 -4.608 1.00 3.49 C ATOM 0 H ALA A 321 20.966 -2.647 -3.869 1.00 3.54 H new ATOM 0 HA ALA A 321 18.774 -3.927 -5.079 1.00 3.23 H new ATOM 0 HB1 ALA A 321 20.206 -5.937 -4.865 1.00 3.49 H new ATOM 0 HB2 ALA A 321 21.122 -4.535 -5.466 1.00 3.49 H new ATOM 0 HB3 ALA A 321 21.283 -5.042 -3.768 1.00 3.49 H new ATOM 159 N MET A 322 19.045 -4.343 -1.853 1.00 3.00 N ATOM 160 CA MET A 322 18.314 -4.792 -0.675 1.00 2.79 C ATOM 161 C MET A 322 16.884 -4.262 -0.695 1.00 2.47 C ATOM 162 O MET A 322 15.938 -4.999 -0.443 1.00 2.15 O ATOM 163 CB MET A 322 19.022 -4.340 0.609 1.00 3.15 C ATOM 164 CG MET A 322 18.250 -4.685 1.875 1.00 3.58 C ATOM 165 SD MET A 322 17.895 -6.447 2.010 1.00 4.04 S ATOM 166 CE MET A 322 16.800 -6.465 3.425 1.00 5.05 C ATOM 0 H MET A 322 19.877 -3.790 -1.647 1.00 3.00 H new ATOM 0 HA MET A 322 18.285 -5.881 -0.693 1.00 2.79 H new ATOM 0 HB2 MET A 322 20.007 -4.804 0.655 1.00 3.15 H new ATOM 0 HB3 MET A 322 19.178 -3.262 0.569 1.00 3.15 H new ATOM 0 HG2 MET A 322 18.824 -4.366 2.745 1.00 3.58 H new ATOM 0 HG3 MET A 322 17.314 -4.127 1.889 1.00 3.58 H new ATOM 0 HE1 MET A 322 16.493 -7.490 3.634 1.00 5.05 H new ATOM 0 HE2 MET A 322 17.320 -6.058 4.292 1.00 5.05 H new ATOM 0 HE3 MET A 322 15.920 -5.859 3.212 1.00 5.05 H new ATOM 176 N MET A 323 16.738 -2.982 -1.020 1.00 2.62 N ATOM 177 CA MET A 323 15.422 -2.350 -1.088 1.00 2.46 C ATOM 178 C MET A 323 14.599 -2.940 -2.228 1.00 2.10 C ATOM 179 O MET A 323 13.384 -3.100 -2.113 1.00 1.85 O ATOM 180 CB MET A 323 15.561 -0.836 -1.266 1.00 2.84 C ATOM 181 CG MET A 323 16.153 -0.133 -0.054 1.00 3.05 C ATOM 182 SD MET A 323 16.391 1.638 -0.315 1.00 3.43 S ATOM 183 CE MET A 323 14.714 2.159 -0.668 1.00 3.62 C ATOM 0 H MET A 323 17.515 -2.359 -1.241 1.00 2.62 H new ATOM 0 HA MET A 323 14.903 -2.545 -0.149 1.00 2.46 H new ATOM 0 HB2 MET A 323 16.189 -0.637 -2.134 1.00 2.84 H new ATOM 0 HB3 MET A 323 14.580 -0.412 -1.478 1.00 2.84 H new ATOM 0 HG2 MET A 323 15.497 -0.284 0.803 1.00 3.05 H new ATOM 0 HG3 MET A 323 17.111 -0.591 0.193 1.00 3.05 H new ATOM 0 HE1 MET A 323 14.548 3.155 -0.257 1.00 3.62 H new ATOM 0 HE2 MET A 323 14.559 2.181 -1.747 1.00 3.62 H new ATOM 0 HE3 MET A 323 14.012 1.458 -0.215 1.00 3.62 H new ATOM 193 N ALA A 324 15.272 -3.268 -3.322 1.00 2.17 N ATOM 194 CA ALA A 324 14.616 -3.866 -4.478 1.00 1.99 C ATOM 195 C ALA A 324 14.091 -5.256 -4.133 1.00 1.65 C ATOM 196 O ALA A 324 12.959 -5.607 -4.475 1.00 1.44 O ATOM 197 CB ALA A 324 15.569 -3.929 -5.664 1.00 2.32 C ATOM 0 H ALA A 324 16.276 -3.130 -3.434 1.00 2.17 H new ATOM 0 HA ALA A 324 13.769 -3.238 -4.756 1.00 1.99 H new ATOM 0 HB1 ALA A 324 15.060 -4.379 -6.516 1.00 2.32 H new ATOM 0 HB2 ALA A 324 15.892 -2.921 -5.925 1.00 2.32 H new ATOM 0 HB3 ALA A 324 16.438 -4.532 -5.401 1.00 2.32 H new ATOM 203 N ALA A 325 14.912 -6.039 -3.446 1.00 1.69 N ATOM 204 CA ALA A 325 14.501 -7.356 -2.984 1.00 1.53 C ATOM 205 C ALA A 325 13.395 -7.230 -1.941 1.00 1.28 C ATOM 206 O ALA A 325 12.435 -8.003 -1.936 1.00 1.15 O ATOM 207 CB ALA A 325 15.690 -8.111 -2.415 1.00 1.81 C ATOM 0 H ALA A 325 15.868 -5.784 -3.197 1.00 1.69 H new ATOM 0 HA ALA A 325 14.111 -7.918 -3.833 1.00 1.53 H new ATOM 0 HB1 ALA A 325 15.367 -9.094 -2.073 1.00 1.81 H new ATOM 0 HB2 ALA A 325 16.451 -8.227 -3.187 1.00 1.81 H new ATOM 0 HB3 ALA A 325 16.107 -7.554 -1.576 1.00 1.81 H new ATOM 213 N ALA A 326 13.530 -6.236 -1.074 1.00 1.36 N ATOM 214 CA ALA A 326 12.545 -5.956 -0.052 1.00 1.30 C ATOM 215 C ALA A 326 11.199 -5.636 -0.680 1.00 1.05 C ATOM 216 O ALA A 326 10.182 -6.140 -0.243 1.00 0.93 O ATOM 217 CB ALA A 326 13.017 -4.797 0.811 1.00 1.68 C ATOM 0 H ALA A 326 14.329 -5.603 -1.064 1.00 1.36 H new ATOM 0 HA ALA A 326 12.425 -6.840 0.574 1.00 1.30 H new ATOM 0 HB1 ALA A 326 12.273 -4.589 1.580 1.00 1.68 H new ATOM 0 HB2 ALA A 326 13.964 -5.058 1.284 1.00 1.68 H new ATOM 0 HB3 ALA A 326 13.153 -3.912 0.189 1.00 1.68 H new ATOM 223 N GLN A 327 11.207 -4.811 -1.717 1.00 1.11 N ATOM 224 CA GLN A 327 9.972 -4.406 -2.385 1.00 1.11 C ATOM 225 C GLN A 327 9.198 -5.611 -2.875 1.00 0.86 C ATOM 226 O GLN A 327 8.008 -5.753 -2.606 1.00 0.84 O ATOM 227 CB GLN A 327 10.296 -3.577 -3.609 1.00 1.38 C ATOM 228 CG GLN A 327 9.092 -2.840 -4.191 1.00 1.63 C ATOM 229 CD GLN A 327 8.520 -1.784 -3.255 1.00 1.81 C ATOM 230 OE1 GLN A 327 8.613 -1.892 -2.033 1.00 2.56 O ATOM 231 NE2 GLN A 327 7.907 -0.758 -3.821 1.00 1.90 N ATOM 0 H GLN A 327 12.054 -4.407 -2.117 1.00 1.11 H new ATOM 0 HA GLN A 327 9.384 -3.842 -1.660 1.00 1.11 H new ATOM 0 HB2 GLN A 327 11.065 -2.849 -3.350 1.00 1.38 H new ATOM 0 HB3 GLN A 327 10.717 -4.227 -4.376 1.00 1.38 H new ATOM 0 HG2 GLN A 327 9.384 -2.365 -5.128 1.00 1.63 H new ATOM 0 HG3 GLN A 327 8.313 -3.564 -4.430 1.00 1.63 H new ATOM 0 HE21 GLN A 327 7.847 -0.697 -4.837 1.00 1.90 H new ATOM 0 HE22 GLN A 327 7.495 -0.027 -3.241 1.00 1.90 H new ATOM 240 N ALA A 328 9.896 -6.477 -3.590 1.00 0.82 N ATOM 241 CA ALA A 328 9.287 -7.655 -4.173 1.00 0.84 C ATOM 242 C ALA A 328 8.764 -8.558 -3.096 1.00 0.70 C ATOM 243 O ALA A 328 7.664 -9.106 -3.190 1.00 0.80 O ATOM 244 CB ALA A 328 10.294 -8.428 -4.990 1.00 0.98 C ATOM 0 H ALA A 328 10.894 -6.383 -3.780 1.00 0.82 H new ATOM 0 HA ALA A 328 8.470 -7.322 -4.814 1.00 0.84 H new ATOM 0 HB1 ALA A 328 9.816 -9.309 -5.419 1.00 0.98 H new ATOM 0 HB2 ALA A 328 10.675 -7.795 -5.792 1.00 0.98 H new ATOM 0 HB3 ALA A 328 11.120 -8.739 -4.350 1.00 0.98 H new ATOM 250 N ALA A 329 9.572 -8.712 -2.073 1.00 0.61 N ATOM 251 CA ALA A 329 9.305 -9.704 -1.083 1.00 0.69 C ATOM 252 C ALA A 329 8.272 -9.210 -0.081 1.00 0.55 C ATOM 253 O ALA A 329 7.277 -9.878 0.208 1.00 0.63 O ATOM 254 CB ALA A 329 10.581 -10.136 -0.383 1.00 0.92 C ATOM 0 H ALA A 329 10.415 -8.160 -1.913 1.00 0.61 H new ATOM 0 HA ALA A 329 8.891 -10.577 -1.588 1.00 0.69 H new ATOM 0 HB1 ALA A 329 10.347 -10.892 0.366 1.00 0.92 H new ATOM 0 HB2 ALA A 329 11.274 -10.552 -1.114 1.00 0.92 H new ATOM 0 HB3 ALA A 329 11.039 -9.274 0.102 1.00 0.92 H new ATOM 260 N LEU A 330 8.518 -8.017 0.426 1.00 0.46 N ATOM 261 CA LEU A 330 7.646 -7.372 1.392 1.00 0.45 C ATOM 262 C LEU A 330 6.344 -6.924 0.740 1.00 0.41 C ATOM 263 O LEU A 330 5.419 -6.497 1.424 1.00 0.46 O ATOM 264 CB LEU A 330 8.360 -6.177 2.043 1.00 0.59 C ATOM 265 CG LEU A 330 9.216 -6.504 3.274 1.00 0.93 C ATOM 266 CD1 LEU A 330 8.377 -7.192 4.343 1.00 1.52 C ATOM 267 CD2 LEU A 330 10.413 -7.367 2.893 1.00 1.59 C ATOM 0 H LEU A 330 9.337 -7.462 0.177 1.00 0.46 H new ATOM 0 HA LEU A 330 7.402 -8.099 2.167 1.00 0.45 H new ATOM 0 HB2 LEU A 330 8.997 -5.706 1.295 1.00 0.59 H new ATOM 0 HB3 LEU A 330 7.609 -5.441 2.330 1.00 0.59 H new ATOM 0 HG LEU A 330 9.593 -5.566 3.682 1.00 0.93 H new ATOM 0 HD11 LEU A 330 9.002 -7.416 5.208 1.00 1.52 H new ATOM 0 HD12 LEU A 330 7.562 -6.534 4.645 1.00 1.52 H new ATOM 0 HD13 LEU A 330 7.966 -8.119 3.943 1.00 1.52 H new ATOM 0 HD21 LEU A 330 11.003 -7.584 3.783 1.00 1.59 H new ATOM 0 HD22 LEU A 330 10.063 -8.301 2.453 1.00 1.59 H new ATOM 0 HD23 LEU A 330 11.030 -6.834 2.170 1.00 1.59 H new ATOM 279 N GLN A 331 6.287 -7.015 -0.588 1.00 0.46 N ATOM 280 CA GLN A 331 5.096 -6.640 -1.350 1.00 0.59 C ATOM 281 C GLN A 331 3.842 -7.335 -0.814 1.00 0.59 C ATOM 282 O GLN A 331 2.736 -6.806 -0.918 1.00 0.70 O ATOM 283 CB GLN A 331 5.282 -6.985 -2.829 1.00 0.77 C ATOM 284 CG GLN A 331 4.262 -6.329 -3.746 1.00 1.46 C ATOM 285 CD GLN A 331 4.444 -6.726 -5.199 1.00 1.83 C ATOM 286 OE1 GLN A 331 5.184 -6.085 -5.949 1.00 2.27 O ATOM 287 NE2 GLN A 331 3.766 -7.786 -5.607 1.00 2.41 N ATOM 0 H GLN A 331 7.060 -7.349 -1.164 1.00 0.46 H new ATOM 0 HA GLN A 331 4.962 -5.564 -1.240 1.00 0.59 H new ATOM 0 HB2 GLN A 331 6.282 -6.684 -3.140 1.00 0.77 H new ATOM 0 HB3 GLN A 331 5.223 -8.067 -2.950 1.00 0.77 H new ATOM 0 HG2 GLN A 331 3.258 -6.603 -3.421 1.00 1.46 H new ATOM 0 HG3 GLN A 331 4.342 -5.246 -3.656 1.00 1.46 H new ATOM 0 HE21 GLN A 331 3.164 -8.289 -4.955 1.00 2.41 H new ATOM 0 HE22 GLN A 331 3.845 -8.101 -6.574 1.00 2.41 H new ATOM 296 N SER A 332 4.024 -8.518 -0.240 1.00 0.53 N ATOM 297 CA SER A 332 2.917 -9.275 0.331 1.00 0.59 C ATOM 298 C SER A 332 2.261 -8.503 1.477 1.00 0.58 C ATOM 299 O SER A 332 1.039 -8.359 1.528 1.00 0.67 O ATOM 300 CB SER A 332 3.423 -10.639 0.817 1.00 0.63 C ATOM 301 OG SER A 332 2.366 -11.457 1.280 1.00 1.46 O ATOM 0 H SER A 332 4.932 -8.975 -0.158 1.00 0.53 H new ATOM 0 HA SER A 332 2.162 -9.429 -0.440 1.00 0.59 H new ATOM 0 HB2 SER A 332 3.944 -11.144 0.004 1.00 0.63 H new ATOM 0 HB3 SER A 332 4.148 -10.493 1.618 1.00 0.63 H new ATOM 0 HG SER A 332 2.726 -12.318 1.580 1.00 1.46 H new ATOM 307 N SER A 333 3.080 -7.995 2.385 1.00 0.54 N ATOM 308 CA SER A 333 2.584 -7.290 3.555 1.00 0.62 C ATOM 309 C SER A 333 2.464 -5.785 3.297 1.00 0.65 C ATOM 310 O SER A 333 1.444 -5.174 3.604 1.00 0.70 O ATOM 311 CB SER A 333 3.498 -7.572 4.751 1.00 0.74 C ATOM 312 OG SER A 333 4.870 -7.456 4.392 1.00 1.39 O ATOM 0 H SER A 333 4.097 -8.059 2.333 1.00 0.54 H new ATOM 0 HA SER A 333 1.582 -7.655 3.779 1.00 0.62 H new ATOM 0 HB2 SER A 333 3.271 -6.875 5.557 1.00 0.74 H new ATOM 0 HB3 SER A 333 3.303 -8.574 5.132 1.00 0.74 H new ATOM 0 HG SER A 333 5.430 -7.640 5.175 1.00 1.39 H new ATOM 318 N TRP A 334 3.495 -5.204 2.699 1.00 0.67 N ATOM 319 CA TRP A 334 3.573 -3.757 2.515 1.00 0.77 C ATOM 320 C TRP A 334 2.866 -3.323 1.234 1.00 0.76 C ATOM 321 O TRP A 334 2.104 -2.354 1.233 1.00 0.83 O ATOM 322 CB TRP A 334 5.049 -3.329 2.489 1.00 0.89 C ATOM 323 CG TRP A 334 5.283 -1.919 2.043 1.00 1.04 C ATOM 324 CD1 TRP A 334 5.697 -1.512 0.806 1.00 1.68 C ATOM 325 CD2 TRP A 334 5.131 -0.730 2.828 1.00 1.63 C ATOM 326 NE1 TRP A 334 5.809 -0.144 0.771 1.00 2.16 N ATOM 327 CE2 TRP A 334 5.464 0.362 1.998 1.00 2.03 C ATOM 328 CE3 TRP A 334 4.735 -0.478 4.146 1.00 2.43 C ATOM 329 CZ2 TRP A 334 5.420 1.678 2.449 1.00 2.72 C ATOM 330 CZ3 TRP A 334 4.697 0.830 4.591 1.00 3.17 C ATOM 331 CH2 TRP A 334 5.034 1.894 3.744 1.00 3.18 C ATOM 0 H TRP A 334 4.296 -5.716 2.329 1.00 0.67 H new ATOM 0 HA TRP A 334 3.067 -3.269 3.348 1.00 0.77 H new ATOM 0 HB2 TRP A 334 5.467 -3.454 3.488 1.00 0.89 H new ATOM 0 HB3 TRP A 334 5.597 -4.001 1.828 1.00 0.89 H new ATOM 0 HD1 TRP A 334 5.906 -2.171 -0.024 1.00 1.68 H new ATOM 0 HE1 TRP A 334 6.101 0.406 -0.036 1.00 2.16 H new ATOM 0 HE3 TRP A 334 4.464 -1.291 4.804 1.00 2.43 H new ATOM 0 HZ2 TRP A 334 5.681 2.500 1.799 1.00 2.72 H new ATOM 0 HZ3 TRP A 334 4.402 1.036 5.610 1.00 3.17 H new ATOM 0 HH2 TRP A 334 4.988 2.905 4.121 1.00 3.18 H new ATOM 342 N GLY A 335 3.100 -4.053 0.158 1.00 0.74 N ATOM 343 CA GLY A 335 2.515 -3.697 -1.123 1.00 0.83 C ATOM 344 C GLY A 335 1.001 -3.815 -1.131 1.00 0.76 C ATOM 345 O GLY A 335 0.310 -3.024 -1.775 1.00 0.80 O ATOM 0 H GLY A 335 3.685 -4.888 0.144 1.00 0.74 H new ATOM 0 HA2 GLY A 335 2.797 -2.674 -1.374 1.00 0.83 H new ATOM 0 HA3 GLY A 335 2.929 -4.341 -1.898 1.00 0.83 H new ATOM 349 N MET A 336 0.481 -4.794 -0.398 1.00 0.70 N ATOM 350 CA MET A 336 -0.960 -5.028 -0.341 1.00 0.70 C ATOM 351 C MET A 336 -1.670 -3.899 0.394 1.00 0.61 C ATOM 352 O MET A 336 -2.862 -3.689 0.204 1.00 0.61 O ATOM 353 CB MET A 336 -1.274 -6.364 0.339 1.00 0.80 C ATOM 354 CG MET A 336 -2.736 -6.782 0.224 1.00 0.93 C ATOM 355 SD MET A 336 -3.233 -7.080 -1.482 1.00 1.58 S ATOM 356 CE MET A 336 -4.926 -7.616 -1.257 1.00 2.31 C ATOM 0 H MET A 336 1.035 -5.439 0.165 1.00 0.70 H new ATOM 0 HA MET A 336 -1.324 -5.062 -1.368 1.00 0.70 H new ATOM 0 HB2 MET A 336 -0.648 -7.141 -0.100 1.00 0.80 H new ATOM 0 HB3 MET A 336 -1.007 -6.297 1.394 1.00 0.80 H new ATOM 0 HG2 MET A 336 -2.900 -7.686 0.810 1.00 0.93 H new ATOM 0 HG3 MET A 336 -3.368 -6.005 0.653 1.00 0.93 H new ATOM 0 HE1 MET A 336 -5.364 -7.855 -2.226 1.00 2.31 H new ATOM 0 HE2 MET A 336 -4.946 -8.501 -0.621 1.00 2.31 H new ATOM 0 HE3 MET A 336 -5.501 -6.818 -0.786 1.00 2.31 H new ATOM 366 N MET A 337 -0.936 -3.174 1.237 1.00 0.61 N ATOM 367 CA MET A 337 -1.520 -2.083 2.023 1.00 0.62 C ATOM 368 C MET A 337 -2.252 -1.091 1.123 1.00 0.56 C ATOM 369 O MET A 337 -3.377 -0.685 1.416 1.00 0.59 O ATOM 370 CB MET A 337 -0.448 -1.349 2.836 1.00 0.74 C ATOM 371 CG MET A 337 0.202 -2.202 3.915 1.00 1.19 C ATOM 372 SD MET A 337 -0.989 -2.826 5.116 1.00 2.22 S ATOM 373 CE MET A 337 0.096 -3.745 6.206 1.00 3.15 C ATOM 0 H MET A 337 0.061 -3.320 1.394 1.00 0.61 H new ATOM 0 HA MET A 337 -2.237 -2.529 2.713 1.00 0.62 H new ATOM 0 HB2 MET A 337 0.325 -0.989 2.157 1.00 0.74 H new ATOM 0 HB3 MET A 337 -0.897 -0.472 3.302 1.00 0.74 H new ATOM 0 HG2 MET A 337 0.716 -3.042 3.448 1.00 1.19 H new ATOM 0 HG3 MET A 337 0.959 -1.613 4.432 1.00 1.19 H new ATOM 0 HE1 MET A 337 -0.340 -3.785 7.204 1.00 3.15 H new ATOM 0 HE2 MET A 337 0.222 -4.758 5.825 1.00 3.15 H new ATOM 0 HE3 MET A 337 1.067 -3.252 6.253 1.00 3.15 H new ATOM 383 N GLY A 338 -1.614 -0.715 0.022 1.00 0.60 N ATOM 384 CA GLY A 338 -2.243 0.177 -0.937 1.00 0.66 C ATOM 385 C GLY A 338 -3.426 -0.465 -1.617 1.00 0.57 C ATOM 386 O GLY A 338 -4.431 0.192 -1.849 1.00 0.58 O ATOM 0 H GLY A 338 -0.670 -1.012 -0.226 1.00 0.60 H new ATOM 0 HA2 GLY A 338 -2.566 1.085 -0.429 1.00 0.66 H new ATOM 0 HA3 GLY A 338 -1.512 0.475 -1.688 1.00 0.66 H new ATOM 390 N MET A 339 -3.325 -1.753 -1.921 1.00 0.58 N ATOM 391 CA MET A 339 -4.434 -2.468 -2.538 1.00 0.66 C ATOM 392 C MET A 339 -5.610 -2.508 -1.587 1.00 0.54 C ATOM 393 O MET A 339 -6.752 -2.284 -1.978 1.00 0.62 O ATOM 394 CB MET A 339 -4.041 -3.896 -2.875 1.00 0.85 C ATOM 395 CG MET A 339 -2.804 -4.010 -3.747 1.00 1.24 C ATOM 396 SD MET A 339 -3.011 -3.192 -5.342 1.00 2.05 S ATOM 397 CE MET A 339 -1.434 -3.553 -6.109 1.00 2.55 C ATOM 0 H MET A 339 -2.494 -2.320 -1.752 1.00 0.58 H new ATOM 0 HA MET A 339 -4.702 -1.943 -3.455 1.00 0.66 H new ATOM 0 HB2 MET A 339 -3.870 -4.443 -1.948 1.00 0.85 H new ATOM 0 HB3 MET A 339 -4.875 -4.381 -3.382 1.00 0.85 H new ATOM 0 HG2 MET A 339 -1.953 -3.573 -3.225 1.00 1.24 H new ATOM 0 HG3 MET A 339 -2.572 -5.063 -3.909 1.00 1.24 H new ATOM 0 HE1 MET A 339 -1.405 -3.113 -7.106 1.00 2.55 H new ATOM 0 HE2 MET A 339 -0.630 -3.133 -5.504 1.00 2.55 H new ATOM 0 HE3 MET A 339 -1.305 -4.633 -6.185 1.00 2.55 H new ATOM 407 N LEU A 340 -5.309 -2.768 -0.322 1.00 0.46 N ATOM 408 CA LEU A 340 -6.331 -2.878 0.692 1.00 0.58 C ATOM 409 C LEU A 340 -7.014 -1.530 0.907 1.00 0.56 C ATOM 410 O LEU A 340 -8.242 -1.436 0.959 1.00 0.69 O ATOM 411 CB LEU A 340 -5.736 -3.374 2.015 1.00 0.73 C ATOM 412 CG LEU A 340 -5.243 -4.821 2.008 1.00 1.13 C ATOM 413 CD1 LEU A 340 -4.579 -5.161 3.335 1.00 1.60 C ATOM 414 CD2 LEU A 340 -6.399 -5.770 1.727 1.00 1.76 C ATOM 0 H LEU A 340 -4.358 -2.906 0.021 1.00 0.46 H new ATOM 0 HA LEU A 340 -7.070 -3.602 0.349 1.00 0.58 H new ATOM 0 HB2 LEU A 340 -4.903 -2.725 2.286 1.00 0.73 H new ATOM 0 HB3 LEU A 340 -6.489 -3.268 2.796 1.00 0.73 H new ATOM 0 HG LEU A 340 -4.503 -4.935 1.216 1.00 1.13 H new ATOM 0 HD11 LEU A 340 -4.233 -6.195 3.315 1.00 1.60 H new ATOM 0 HD12 LEU A 340 -3.730 -4.497 3.497 1.00 1.60 H new ATOM 0 HD13 LEU A 340 -5.298 -5.035 4.144 1.00 1.60 H new ATOM 0 HD21 LEU A 340 -6.034 -6.797 1.725 1.00 1.76 H new ATOM 0 HD22 LEU A 340 -7.159 -5.657 2.500 1.00 1.76 H new ATOM 0 HD23 LEU A 340 -6.833 -5.537 0.755 1.00 1.76 H new ATOM 426 N ALA A 341 -6.195 -0.486 1.022 1.00 0.52 N ATOM 427 CA ALA A 341 -6.688 0.860 1.281 1.00 0.69 C ATOM 428 C ALA A 341 -7.414 1.439 0.071 1.00 0.70 C ATOM 429 O ALA A 341 -8.424 2.122 0.219 1.00 0.88 O ATOM 430 CB ALA A 341 -5.542 1.774 1.695 1.00 0.82 C ATOM 0 H ALA A 341 -5.180 -0.551 0.939 1.00 0.52 H new ATOM 0 HA ALA A 341 -7.406 0.795 2.098 1.00 0.69 H new ATOM 0 HB1 ALA A 341 -5.926 2.776 1.885 1.00 0.82 H new ATOM 0 HB2 ALA A 341 -5.076 1.386 2.601 1.00 0.82 H new ATOM 0 HB3 ALA A 341 -4.802 1.815 0.896 1.00 0.82 H new ATOM 436 N SER A 342 -6.901 1.170 -1.125 1.00 0.64 N ATOM 437 CA SER A 342 -7.499 1.720 -2.333 1.00 0.84 C ATOM 438 C SER A 342 -8.838 1.040 -2.640 1.00 0.86 C ATOM 439 O SER A 342 -9.761 1.662 -3.168 1.00 1.04 O ATOM 440 CB SER A 342 -6.552 1.589 -3.530 1.00 1.02 C ATOM 441 OG SER A 342 -6.166 0.241 -3.747 1.00 1.61 O ATOM 0 H SER A 342 -6.083 0.582 -1.282 1.00 0.64 H new ATOM 0 HA SER A 342 -7.681 2.780 -2.155 1.00 0.84 H new ATOM 0 HB2 SER A 342 -7.040 1.977 -4.424 1.00 1.02 H new ATOM 0 HB3 SER A 342 -5.665 2.199 -3.361 1.00 1.02 H new ATOM 0 HG SER A 342 -5.388 0.030 -3.190 1.00 1.61 H new ATOM 447 N GLN A 343 -8.927 -0.243 -2.297 1.00 0.77 N ATOM 448 CA GLN A 343 -10.126 -1.037 -2.547 1.00 0.94 C ATOM 449 C GLN A 343 -11.277 -0.601 -1.642 1.00 1.02 C ATOM 450 O GLN A 343 -12.436 -0.585 -2.057 1.00 1.20 O ATOM 451 CB GLN A 343 -9.818 -2.517 -2.311 1.00 1.05 C ATOM 452 CG GLN A 343 -11.000 -3.448 -2.515 1.00 1.73 C ATOM 453 CD GLN A 343 -10.741 -4.827 -1.945 1.00 2.21 C ATOM 454 OE1 GLN A 343 -10.007 -4.979 -0.971 1.00 2.89 O ATOM 455 NE2 GLN A 343 -11.352 -5.841 -2.531 1.00 2.59 N ATOM 0 H GLN A 343 -8.174 -0.758 -1.841 1.00 0.77 H new ATOM 0 HA GLN A 343 -10.430 -0.881 -3.582 1.00 0.94 H new ATOM 0 HB2 GLN A 343 -9.014 -2.819 -2.982 1.00 1.05 H new ATOM 0 HB3 GLN A 343 -9.447 -2.640 -1.294 1.00 1.05 H new ATOM 0 HG2 GLN A 343 -11.884 -3.020 -2.042 1.00 1.73 H new ATOM 0 HG3 GLN A 343 -11.217 -3.531 -3.580 1.00 1.73 H new ATOM 0 HE21 GLN A 343 -11.954 -5.676 -3.338 1.00 2.59 H new ATOM 0 HE22 GLN A 343 -11.222 -6.789 -2.177 1.00 2.59 H new ATOM 464 N GLN A 344 -10.929 -0.266 -0.396 1.00 1.01 N ATOM 465 CA GLN A 344 -11.874 0.287 0.583 1.00 1.26 C ATOM 466 C GLN A 344 -12.955 -0.718 0.988 1.00 1.63 C ATOM 467 O GLN A 344 -13.928 -0.353 1.647 1.00 2.07 O ATOM 468 CB GLN A 344 -12.517 1.565 0.039 1.00 1.72 C ATOM 469 CG GLN A 344 -11.511 2.664 -0.250 1.00 1.96 C ATOM 470 CD GLN A 344 -12.101 3.804 -1.050 1.00 2.53 C ATOM 471 OE1 GLN A 344 -12.611 4.774 -0.492 1.00 3.07 O ATOM 472 NE2 GLN A 344 -12.017 3.706 -2.367 1.00 3.10 N ATOM 0 H GLN A 344 -9.981 -0.371 -0.035 1.00 1.01 H new ATOM 0 HA GLN A 344 -11.302 0.522 1.480 1.00 1.26 H new ATOM 0 HB2 GLN A 344 -13.061 1.329 -0.876 1.00 1.72 H new ATOM 0 HB3 GLN A 344 -13.248 1.931 0.759 1.00 1.72 H new ATOM 0 HG2 GLN A 344 -11.122 3.051 0.692 1.00 1.96 H new ATOM 0 HG3 GLN A 344 -10.666 2.243 -0.795 1.00 1.96 H new ATOM 0 HE21 GLN A 344 -11.586 2.884 -2.791 1.00 3.10 H new ATOM 0 HE22 GLN A 344 -12.383 4.452 -2.958 1.00 3.10 H new