USER MOD reduce.3.24.130724 H: found=0, std=0, add=172, rem=0, adj=5 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= -0.157 K(o=-0.16,f=-1.2) USER MOD Single : A 331 GLN : amide:sc= 0 X(o=0,f=0.35) 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 159:sc= -0.209 (180deg=-0.869) 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= -1.28! X(o=-1.3!,f=-1.4) USER MOD Single : A 344 GLN :FLIP amide:sc= 0 F(o=-1,f=0) USER MOD ----------------------------------------------------------------- ATOM 135 N PRO A 320 20.611 1.155 -1.346 1.00 4.45 N ATOM 136 CA PRO A 320 19.145 1.148 -1.489 1.00 4.02 C ATOM 137 C PRO A 320 18.640 -0.034 -2.318 1.00 3.55 C ATOM 138 O PRO A 320 17.459 -0.388 -2.257 1.00 3.28 O ATOM 139 CB PRO A 320 18.837 2.477 -2.196 1.00 4.60 C ATOM 140 CG PRO A 320 20.136 2.943 -2.754 1.00 5.20 C ATOM 141 CD PRO A 320 21.196 2.408 -1.842 1.00 5.13 C ATOM 0 HA PRO A 320 18.649 1.045 -0.524 1.00 4.02 H new ATOM 0 HB2 PRO A 320 18.098 2.339 -2.985 1.00 4.60 H new ATOM 0 HB3 PRO A 320 18.426 3.206 -1.498 1.00 4.60 H new ATOM 0 HG2 PRO A 320 20.277 2.578 -3.771 1.00 5.20 H new ATOM 0 HG3 PRO A 320 20.173 4.031 -2.798 1.00 5.20 H new ATOM 0 HD2 PRO A 320 22.132 2.233 -2.372 1.00 5.13 H new ATOM 0 HD3 PRO A 320 21.414 3.100 -1.029 1.00 5.13 H new ATOM 149 N ALA A 321 19.538 -0.644 -3.087 1.00 3.54 N ATOM 150 CA ALA A 321 19.211 -1.832 -3.865 1.00 3.23 C ATOM 151 C ALA A 321 18.703 -2.957 -2.965 1.00 2.87 C ATOM 152 O ALA A 321 17.822 -3.719 -3.358 1.00 2.56 O ATOM 153 CB ALA A 321 20.420 -2.302 -4.658 1.00 3.49 C ATOM 0 H ALA A 321 20.504 -0.331 -3.187 1.00 3.54 H new ATOM 0 HA ALA A 321 18.416 -1.565 -4.561 1.00 3.23 H new ATOM 0 HB1 ALA A 321 20.156 -3.190 -5.232 1.00 3.49 H new ATOM 0 HB2 ALA A 321 20.739 -1.512 -5.338 1.00 3.49 H new ATOM 0 HB3 ALA A 321 21.234 -2.542 -3.973 1.00 3.49 H new ATOM 159 N MET A 322 19.249 -3.039 -1.752 1.00 3.00 N ATOM 160 CA MET A 322 18.852 -4.071 -0.796 1.00 2.79 C ATOM 161 C MET A 322 17.410 -3.850 -0.341 1.00 2.47 C ATOM 162 O MET A 322 16.636 -4.799 -0.193 1.00 2.15 O ATOM 163 CB MET A 322 19.801 -4.069 0.410 1.00 3.15 C ATOM 164 CG MET A 322 19.510 -5.156 1.433 1.00 3.58 C ATOM 165 SD MET A 322 19.665 -6.817 0.751 1.00 4.04 S ATOM 166 CE MET A 322 19.407 -7.807 2.220 1.00 5.05 C ATOM 0 H MET A 322 19.968 -2.402 -1.408 1.00 3.00 H new ATOM 0 HA MET A 322 18.913 -5.043 -1.286 1.00 2.79 H new ATOM 0 HB2 MET A 322 20.824 -4.186 0.053 1.00 3.15 H new ATOM 0 HB3 MET A 322 19.744 -3.098 0.902 1.00 3.15 H new ATOM 0 HG2 MET A 322 20.194 -5.049 2.275 1.00 3.58 H new ATOM 0 HG3 MET A 322 18.501 -5.021 1.823 1.00 3.58 H new ATOM 0 HE1 MET A 322 19.473 -8.864 1.963 1.00 5.05 H new ATOM 0 HE2 MET A 322 20.170 -7.566 2.960 1.00 5.05 H new ATOM 0 HE3 MET A 322 18.421 -7.595 2.633 1.00 5.05 H new ATOM 176 N MET A 323 17.055 -2.590 -0.133 1.00 2.62 N ATOM 177 CA MET A 323 15.698 -2.226 0.247 1.00 2.46 C ATOM 178 C MET A 323 14.740 -2.519 -0.901 1.00 2.10 C ATOM 179 O MET A 323 13.622 -2.985 -0.694 1.00 1.85 O ATOM 180 CB MET A 323 15.653 -0.744 0.641 1.00 2.84 C ATOM 181 CG MET A 323 14.274 -0.224 1.029 1.00 3.05 C ATOM 182 SD MET A 323 13.266 0.255 -0.392 1.00 3.43 S ATOM 183 CE MET A 323 11.815 0.916 0.430 1.00 3.62 C ATOM 0 H MET A 323 17.692 -1.799 -0.222 1.00 2.62 H new ATOM 0 HA MET A 323 15.387 -2.820 1.106 1.00 2.46 H new ATOM 0 HB2 MET A 323 16.334 -0.585 1.477 1.00 2.84 H new ATOM 0 HB3 MET A 323 16.028 -0.150 -0.193 1.00 2.84 H new ATOM 0 HG2 MET A 323 13.749 -0.993 1.595 1.00 3.05 H new ATOM 0 HG3 MET A 323 14.390 0.635 1.690 1.00 3.05 H new ATOM 0 HE1 MET A 323 11.097 1.255 -0.316 1.00 3.62 H new ATOM 0 HE2 MET A 323 11.360 0.140 1.045 1.00 3.62 H new ATOM 0 HE3 MET A 323 12.105 1.756 1.061 1.00 3.62 H new ATOM 193 N ALA A 324 15.207 -2.268 -2.114 1.00 2.17 N ATOM 194 CA ALA A 324 14.417 -2.510 -3.316 1.00 1.99 C ATOM 195 C ALA A 324 14.200 -4.004 -3.522 1.00 1.65 C ATOM 196 O ALA A 324 13.101 -4.445 -3.863 1.00 1.44 O ATOM 197 CB ALA A 324 15.099 -1.900 -4.534 1.00 2.32 C ATOM 0 H ALA A 324 16.138 -1.893 -2.295 1.00 2.17 H new ATOM 0 HA ALA A 324 13.445 -2.034 -3.189 1.00 1.99 H new ATOM 0 HB1 ALA A 324 14.496 -2.090 -5.422 1.00 2.32 H new ATOM 0 HB2 ALA A 324 15.205 -0.825 -4.391 1.00 2.32 H new ATOM 0 HB3 ALA A 324 16.084 -2.348 -4.662 1.00 2.32 H new ATOM 203 N ALA A 325 15.262 -4.780 -3.308 1.00 1.69 N ATOM 204 CA ALA A 325 15.186 -6.235 -3.370 1.00 1.53 C ATOM 205 C ALA A 325 14.216 -6.759 -2.315 1.00 1.28 C ATOM 206 O ALA A 325 13.537 -7.767 -2.519 1.00 1.15 O ATOM 207 CB ALA A 325 16.567 -6.854 -3.181 1.00 1.81 C ATOM 0 H ALA A 325 16.191 -4.420 -3.089 1.00 1.69 H new ATOM 0 HA ALA A 325 14.816 -6.520 -4.355 1.00 1.53 H new ATOM 0 HB1 ALA A 325 16.489 -7.940 -3.231 1.00 1.81 H new ATOM 0 HB2 ALA A 325 17.234 -6.502 -3.968 1.00 1.81 H new ATOM 0 HB3 ALA A 325 16.966 -6.563 -2.209 1.00 1.81 H new ATOM 213 N ALA A 326 14.157 -6.059 -1.189 1.00 1.36 N ATOM 214 CA ALA A 326 13.265 -6.403 -0.109 1.00 1.30 C ATOM 215 C ALA A 326 11.833 -6.109 -0.510 1.00 1.05 C ATOM 216 O ALA A 326 10.932 -6.848 -0.154 1.00 0.93 O ATOM 217 CB ALA A 326 13.650 -5.621 1.136 1.00 1.68 C ATOM 0 H ALA A 326 14.731 -5.236 -1.007 1.00 1.36 H new ATOM 0 HA ALA A 326 13.347 -7.468 0.109 1.00 1.30 H new ATOM 0 HB1 ALA A 326 12.976 -5.881 1.952 1.00 1.68 H new ATOM 0 HB2 ALA A 326 14.674 -5.867 1.418 1.00 1.68 H new ATOM 0 HB3 ALA A 326 13.577 -4.553 0.932 1.00 1.68 H new ATOM 223 N GLN A 327 11.637 -5.036 -1.273 1.00 1.11 N ATOM 224 CA GLN A 327 10.307 -4.656 -1.747 1.00 1.11 C ATOM 225 C GLN A 327 9.669 -5.768 -2.562 1.00 0.86 C ATOM 226 O GLN A 327 8.463 -5.991 -2.476 1.00 0.84 O ATOM 227 CB GLN A 327 10.371 -3.394 -2.591 1.00 1.38 C ATOM 228 CG GLN A 327 10.734 -2.147 -1.800 1.00 1.63 C ATOM 229 CD GLN A 327 9.711 -1.809 -0.735 1.00 1.81 C ATOM 230 OE1 GLN A 327 9.799 -2.279 0.400 1.00 2.56 O ATOM 231 NE2 GLN A 327 8.745 -0.980 -1.087 1.00 1.90 N ATOM 0 H GLN A 327 12.384 -4.412 -1.577 1.00 1.11 H new ATOM 0 HA GLN A 327 9.695 -4.470 -0.864 1.00 1.11 H new ATOM 0 HB2 GLN A 327 11.104 -3.536 -3.385 1.00 1.38 H new ATOM 0 HB3 GLN A 327 9.405 -3.240 -3.072 1.00 1.38 H new ATOM 0 HG2 GLN A 327 11.707 -2.291 -1.330 1.00 1.63 H new ATOM 0 HG3 GLN A 327 10.832 -1.304 -2.484 1.00 1.63 H new ATOM 0 HE21 GLN A 327 8.709 -0.613 -2.038 1.00 1.90 H new ATOM 0 HE22 GLN A 327 8.035 -0.706 -0.408 1.00 1.90 H new ATOM 240 N ALA A 328 10.479 -6.450 -3.364 1.00 0.82 N ATOM 241 CA ALA A 328 10.013 -7.611 -4.110 1.00 0.84 C ATOM 242 C ALA A 328 9.366 -8.604 -3.180 1.00 0.70 C ATOM 243 O ALA A 328 8.304 -9.153 -3.453 1.00 0.80 O ATOM 244 CB ALA A 328 11.162 -8.315 -4.793 1.00 0.98 C ATOM 0 H ALA A 328 11.461 -6.218 -3.514 1.00 0.82 H new ATOM 0 HA ALA A 328 9.300 -7.252 -4.852 1.00 0.84 H new ATOM 0 HB1 ALA A 328 10.785 -9.178 -5.342 1.00 0.98 H new ATOM 0 HB2 ALA A 328 11.649 -7.629 -5.485 1.00 0.98 H new ATOM 0 HB3 ALA A 328 11.882 -8.647 -4.045 1.00 0.98 H new ATOM 250 N ALA A 329 10.038 -8.826 -2.071 1.00 0.61 N ATOM 251 CA ALA A 329 9.634 -9.840 -1.139 1.00 0.69 C ATOM 252 C ALA A 329 8.519 -9.310 -0.245 1.00 0.55 C ATOM 253 O ALA A 329 7.555 -10.005 0.084 1.00 0.63 O ATOM 254 CB ALA A 329 10.823 -10.304 -0.310 1.00 0.92 C ATOM 0 H ALA A 329 10.874 -8.309 -1.797 1.00 0.61 H new ATOM 0 HA ALA A 329 9.254 -10.699 -1.692 1.00 0.69 H new ATOM 0 HB1 ALA A 329 10.499 -11.073 0.392 1.00 0.92 H new ATOM 0 HB2 ALA A 329 11.589 -10.713 -0.969 1.00 0.92 H new ATOM 0 HB3 ALA A 329 11.234 -9.459 0.242 1.00 0.92 H new ATOM 260 N LEU A 330 8.683 -8.049 0.120 1.00 0.46 N ATOM 261 CA LEU A 330 7.787 -7.328 1.008 1.00 0.45 C ATOM 262 C LEU A 330 6.450 -7.037 0.330 1.00 0.41 C ATOM 263 O LEU A 330 5.513 -6.561 0.976 1.00 0.46 O ATOM 264 CB LEU A 330 8.452 -6.011 1.427 1.00 0.59 C ATOM 265 CG LEU A 330 7.927 -5.407 2.730 1.00 0.93 C ATOM 266 CD1 LEU A 330 8.164 -6.357 3.891 1.00 1.52 C ATOM 267 CD2 LEU A 330 8.586 -4.064 2.998 1.00 1.59 C ATOM 0 H LEU A 330 9.467 -7.482 -0.203 1.00 0.46 H new ATOM 0 HA LEU A 330 7.591 -7.947 1.883 1.00 0.45 H new ATOM 0 HB2 LEU A 330 9.524 -6.179 1.528 1.00 0.59 H new ATOM 0 HB3 LEU A 330 8.318 -5.283 0.627 1.00 0.59 H new ATOM 0 HG LEU A 330 6.853 -5.250 2.628 1.00 0.93 H new ATOM 0 HD11 LEU A 330 7.784 -5.910 4.810 1.00 1.52 H new ATOM 0 HD12 LEU A 330 7.646 -7.297 3.703 1.00 1.52 H new ATOM 0 HD13 LEU A 330 9.233 -6.546 3.994 1.00 1.52 H new ATOM 0 HD21 LEU A 330 8.200 -3.649 3.929 1.00 1.59 H new ATOM 0 HD22 LEU A 330 9.665 -4.198 3.080 1.00 1.59 H new ATOM 0 HD23 LEU A 330 8.366 -3.381 2.178 1.00 1.59 H new ATOM 279 N GLN A 331 6.376 -7.321 -0.973 1.00 0.46 N ATOM 280 CA GLN A 331 5.209 -6.976 -1.789 1.00 0.59 C ATOM 281 C GLN A 331 3.895 -7.450 -1.158 1.00 0.59 C ATOM 282 O GLN A 331 2.850 -6.826 -1.330 1.00 0.70 O ATOM 283 CB GLN A 331 5.333 -7.591 -3.185 1.00 0.77 C ATOM 284 CG GLN A 331 5.267 -9.108 -3.182 1.00 1.46 C ATOM 285 CD GLN A 331 5.085 -9.687 -4.565 1.00 1.83 C ATOM 286 OE1 GLN A 331 6.051 -9.973 -5.266 1.00 2.27 O ATOM 287 NE2 GLN A 331 3.839 -9.880 -4.958 1.00 2.41 N ATOM 0 H GLN A 331 7.118 -7.793 -1.489 1.00 0.46 H new ATOM 0 HA GLN A 331 5.186 -5.888 -1.854 1.00 0.59 H new ATOM 0 HB2 GLN A 331 4.536 -7.201 -3.818 1.00 0.77 H new ATOM 0 HB3 GLN A 331 6.277 -7.276 -3.630 1.00 0.77 H new ATOM 0 HG2 GLN A 331 6.182 -9.506 -2.743 1.00 1.46 H new ATOM 0 HG3 GLN A 331 4.442 -9.430 -2.546 1.00 1.46 H new ATOM 0 HE21 GLN A 331 3.065 -9.628 -4.343 1.00 2.41 H new ATOM 0 HE22 GLN A 331 3.650 -10.281 -5.877 1.00 2.41 H new ATOM 296 N SER A 332 3.959 -8.547 -0.417 1.00 0.53 N ATOM 297 CA SER A 332 2.777 -9.133 0.185 1.00 0.59 C ATOM 298 C SER A 332 2.327 -8.308 1.384 1.00 0.58 C ATOM 299 O SER A 332 1.144 -8.011 1.539 1.00 0.67 O ATOM 300 CB SER A 332 3.044 -10.583 0.598 1.00 0.63 C ATOM 301 OG SER A 332 1.832 -11.273 0.858 1.00 1.46 O ATOM 0 H SER A 332 4.824 -9.050 -0.219 1.00 0.53 H new ATOM 0 HA SER A 332 1.977 -9.131 -0.555 1.00 0.59 H new ATOM 0 HB2 SER A 332 3.594 -11.094 -0.192 1.00 0.63 H new ATOM 0 HB3 SER A 332 3.674 -10.601 1.487 1.00 0.63 H new ATOM 0 HG SER A 332 2.031 -12.197 1.118 1.00 1.46 H new ATOM 307 N SER A 333 3.281 -7.925 2.218 1.00 0.54 N ATOM 308 CA SER A 333 2.974 -7.257 3.466 1.00 0.62 C ATOM 309 C SER A 333 2.771 -5.757 3.256 1.00 0.65 C ATOM 310 O SER A 333 1.798 -5.182 3.740 1.00 0.70 O ATOM 311 CB SER A 333 4.108 -7.498 4.464 1.00 0.74 C ATOM 312 OG SER A 333 4.446 -8.874 4.525 1.00 1.39 O ATOM 0 H SER A 333 4.277 -8.067 2.049 1.00 0.54 H new ATOM 0 HA SER A 333 2.044 -7.668 3.859 1.00 0.62 H new ATOM 0 HB2 SER A 333 4.983 -6.917 4.173 1.00 0.74 H new ATOM 0 HB3 SER A 333 3.808 -7.149 5.452 1.00 0.74 H new ATOM 0 HG SER A 333 5.174 -9.004 5.168 1.00 1.39 H new ATOM 318 N TRP A 334 3.675 -5.128 2.521 1.00 0.67 N ATOM 319 CA TRP A 334 3.628 -3.684 2.342 1.00 0.77 C ATOM 320 C TRP A 334 2.765 -3.318 1.137 1.00 0.76 C ATOM 321 O TRP A 334 2.002 -2.353 1.179 1.00 0.83 O ATOM 322 CB TRP A 334 5.043 -3.123 2.168 1.00 0.89 C ATOM 323 CG TRP A 334 5.115 -1.629 2.267 1.00 1.04 C ATOM 324 CD1 TRP A 334 5.286 -0.740 1.241 1.00 1.68 C ATOM 325 CD2 TRP A 334 5.016 -0.847 3.461 1.00 1.63 C ATOM 326 NE1 TRP A 334 5.298 0.545 1.729 1.00 2.16 N ATOM 327 CE2 TRP A 334 5.133 0.506 3.089 1.00 2.03 C ATOM 328 CE3 TRP A 334 4.833 -1.156 4.813 1.00 2.43 C ATOM 329 CZ2 TRP A 334 5.080 1.542 4.017 1.00 2.72 C ATOM 330 CZ3 TRP A 334 4.781 -0.126 5.734 1.00 3.17 C ATOM 331 CH2 TRP A 334 4.901 1.210 5.332 1.00 3.18 C ATOM 0 H TRP A 334 4.447 -5.591 2.041 1.00 0.67 H new ATOM 0 HA TRP A 334 3.182 -3.243 3.233 1.00 0.77 H new ATOM 0 HB2 TRP A 334 5.693 -3.560 2.926 1.00 0.89 H new ATOM 0 HB3 TRP A 334 5.431 -3.433 1.198 1.00 0.89 H new ATOM 0 HD1 TRP A 334 5.395 -1.008 0.201 1.00 1.68 H new ATOM 0 HE1 TRP A 334 5.411 1.390 1.170 1.00 2.16 H new ATOM 0 HE3 TRP A 334 4.734 -2.183 5.132 1.00 2.43 H new ATOM 0 HZ2 TRP A 334 5.177 2.573 3.709 1.00 2.72 H new ATOM 0 HZ3 TRP A 334 4.646 -0.356 6.781 1.00 3.17 H new ATOM 0 HH2 TRP A 334 4.851 1.993 6.074 1.00 3.18 H new ATOM 342 N GLY A 335 2.874 -4.108 0.076 1.00 0.74 N ATOM 343 CA GLY A 335 2.141 -3.829 -1.148 1.00 0.83 C ATOM 344 C GLY A 335 0.636 -3.945 -0.986 1.00 0.76 C ATOM 345 O GLY A 335 -0.123 -3.270 -1.685 1.00 0.80 O ATOM 0 H GLY A 335 3.460 -4.942 0.040 1.00 0.74 H new ATOM 0 HA2 GLY A 335 2.386 -2.823 -1.489 1.00 0.83 H new ATOM 0 HA3 GLY A 335 2.470 -4.518 -1.926 1.00 0.83 H new ATOM 349 N MET A 336 0.196 -4.796 -0.065 1.00 0.70 N ATOM 350 CA MET A 336 -1.231 -5.009 0.144 1.00 0.70 C ATOM 351 C MET A 336 -1.874 -3.785 0.783 1.00 0.61 C ATOM 352 O MET A 336 -3.077 -3.587 0.665 1.00 0.61 O ATOM 353 CB MET A 336 -1.493 -6.241 1.016 1.00 0.80 C ATOM 354 CG MET A 336 -2.963 -6.647 1.067 1.00 0.93 C ATOM 355 SD MET A 336 -3.258 -8.048 2.164 1.00 1.58 S ATOM 356 CE MET A 336 -5.023 -8.266 1.961 1.00 2.31 C ATOM 0 H MET A 336 0.802 -5.346 0.544 1.00 0.70 H new ATOM 0 HA MET A 336 -1.678 -5.178 -0.836 1.00 0.70 H new ATOM 0 HB2 MET A 336 -0.906 -7.077 0.636 1.00 0.80 H new ATOM 0 HB3 MET A 336 -1.144 -6.041 2.029 1.00 0.80 H new ATOM 0 HG2 MET A 336 -3.559 -5.798 1.400 1.00 0.93 H new ATOM 0 HG3 MET A 336 -3.301 -6.900 0.062 1.00 0.93 H new ATOM 0 HE1 MET A 336 -5.360 -9.099 2.578 1.00 2.31 H new ATOM 0 HE2 MET A 336 -5.539 -7.356 2.266 1.00 2.31 H new ATOM 0 HE3 MET A 336 -5.246 -8.476 0.915 1.00 2.31 H new ATOM 366 N MET A 337 -1.067 -2.968 1.458 1.00 0.61 N ATOM 367 CA MET A 337 -1.572 -1.766 2.122 1.00 0.62 C ATOM 368 C MET A 337 -2.329 -0.880 1.132 1.00 0.56 C ATOM 369 O MET A 337 -3.433 -0.418 1.419 1.00 0.59 O ATOM 370 CB MET A 337 -0.420 -0.982 2.759 1.00 0.74 C ATOM 371 CG MET A 337 -0.866 0.276 3.490 1.00 1.19 C ATOM 372 SD MET A 337 0.509 1.181 4.227 1.00 2.22 S ATOM 373 CE MET A 337 1.491 1.543 2.773 1.00 3.15 C ATOM 0 H MET A 337 -0.063 -3.115 1.560 1.00 0.61 H new ATOM 0 HA MET A 337 -2.262 -2.075 2.907 1.00 0.62 H new ATOM 0 HB2 MET A 337 0.106 -1.631 3.459 1.00 0.74 H new ATOM 0 HB3 MET A 337 0.293 -0.706 1.982 1.00 0.74 H new ATOM 0 HG2 MET A 337 -1.392 0.928 2.793 1.00 1.19 H new ATOM 0 HG3 MET A 337 -1.576 0.004 4.271 1.00 1.19 H new ATOM 0 HE1 MET A 337 2.151 2.385 2.980 1.00 3.15 H new ATOM 0 HE2 MET A 337 2.089 0.670 2.511 1.00 3.15 H new ATOM 0 HE3 MET A 337 0.832 1.794 1.942 1.00 3.15 H new ATOM 383 N GLY A 338 -1.733 -0.662 -0.038 1.00 0.60 N ATOM 384 CA GLY A 338 -2.388 0.114 -1.075 1.00 0.66 C ATOM 385 C GLY A 338 -3.611 -0.586 -1.617 1.00 0.57 C ATOM 386 O GLY A 338 -4.633 0.047 -1.845 1.00 0.58 O ATOM 0 H GLY A 338 -0.807 -1.010 -0.285 1.00 0.60 H new ATOM 0 HA2 GLY A 338 -2.674 1.086 -0.674 1.00 0.66 H new ATOM 0 HA3 GLY A 338 -1.686 0.299 -1.888 1.00 0.66 H new ATOM 390 N MET A 339 -3.517 -1.898 -1.800 1.00 0.58 N ATOM 391 CA MET A 339 -4.642 -2.679 -2.304 1.00 0.66 C ATOM 392 C MET A 339 -5.819 -2.572 -1.355 1.00 0.54 C ATOM 393 O MET A 339 -6.964 -2.373 -1.772 1.00 0.62 O ATOM 394 CB MET A 339 -4.239 -4.145 -2.430 1.00 0.85 C ATOM 395 CG MET A 339 -5.288 -5.039 -3.085 1.00 1.24 C ATOM 396 SD MET A 339 -6.592 -5.552 -1.948 1.00 2.05 S ATOM 397 CE MET A 339 -7.620 -6.546 -3.025 1.00 2.55 C ATOM 0 H MET A 339 -2.676 -2.443 -1.608 1.00 0.58 H new ATOM 0 HA MET A 339 -4.926 -2.289 -3.281 1.00 0.66 H new ATOM 0 HB2 MET A 339 -3.317 -4.206 -3.008 1.00 0.85 H new ATOM 0 HB3 MET A 339 -4.019 -4.534 -1.436 1.00 0.85 H new ATOM 0 HG2 MET A 339 -5.735 -4.508 -3.925 1.00 1.24 H new ATOM 0 HG3 MET A 339 -4.799 -5.925 -3.491 1.00 1.24 H new ATOM 0 HE1 MET A 339 -8.469 -6.933 -2.462 1.00 2.55 H new ATOM 0 HE2 MET A 339 -7.981 -5.933 -3.851 1.00 2.55 H new ATOM 0 HE3 MET A 339 -7.036 -7.378 -3.419 1.00 2.55 H new ATOM 407 N LEU A 340 -5.508 -2.667 -0.071 1.00 0.46 N ATOM 408 CA LEU A 340 -6.518 -2.694 0.962 1.00 0.58 C ATOM 409 C LEU A 340 -7.217 -1.339 1.063 1.00 0.56 C ATOM 410 O LEU A 340 -8.446 -1.254 1.119 1.00 0.69 O ATOM 411 CB LEU A 340 -5.879 -3.053 2.306 1.00 0.73 C ATOM 412 CG LEU A 340 -6.847 -3.158 3.489 1.00 1.13 C ATOM 413 CD1 LEU A 340 -7.814 -4.318 3.290 1.00 1.60 C ATOM 414 CD2 LEU A 340 -6.078 -3.322 4.793 1.00 1.76 C ATOM 0 H LEU A 340 -4.551 -2.727 0.277 1.00 0.46 H new ATOM 0 HA LEU A 340 -7.260 -3.450 0.704 1.00 0.58 H new ATOM 0 HB2 LEU A 340 -5.359 -4.005 2.199 1.00 0.73 H new ATOM 0 HB3 LEU A 340 -5.124 -2.303 2.542 1.00 0.73 H new ATOM 0 HG LEU A 340 -7.425 -2.236 3.542 1.00 1.13 H new ATOM 0 HD11 LEU A 340 -8.493 -4.376 4.141 1.00 1.60 H new ATOM 0 HD12 LEU A 340 -8.389 -4.160 2.377 1.00 1.60 H new ATOM 0 HD13 LEU A 340 -7.253 -5.249 3.209 1.00 1.60 H new ATOM 0 HD21 LEU A 340 -6.781 -3.395 5.623 1.00 1.76 H new ATOM 0 HD22 LEU A 340 -5.474 -4.228 4.748 1.00 1.76 H new ATOM 0 HD23 LEU A 340 -5.428 -2.460 4.943 1.00 1.76 H new ATOM 426 N ALA A 341 -6.412 -0.278 1.084 1.00 0.52 N ATOM 427 CA ALA A 341 -6.924 1.082 1.197 1.00 0.69 C ATOM 428 C ALA A 341 -7.628 1.524 -0.083 1.00 0.70 C ATOM 429 O ALA A 341 -8.623 2.249 -0.031 1.00 0.88 O ATOM 430 CB ALA A 341 -5.796 2.043 1.544 1.00 0.82 C ATOM 0 H ALA A 341 -5.396 -0.338 1.024 1.00 0.52 H new ATOM 0 HA ALA A 341 -7.661 1.096 2.000 1.00 0.69 H new ATOM 0 HB1 ALA A 341 -6.192 3.055 1.625 1.00 0.82 H new ATOM 0 HB2 ALA A 341 -5.349 1.751 2.494 1.00 0.82 H new ATOM 0 HB3 ALA A 341 -5.038 2.012 0.761 1.00 0.82 H new ATOM 436 N SER A 342 -7.126 1.065 -1.224 1.00 0.64 N ATOM 437 CA SER A 342 -7.639 1.501 -2.515 1.00 0.84 C ATOM 438 C SER A 342 -9.053 0.976 -2.748 1.00 0.86 C ATOM 439 O SER A 342 -9.906 1.679 -3.294 1.00 1.04 O ATOM 440 CB SER A 342 -6.719 1.027 -3.646 1.00 1.02 C ATOM 441 OG SER A 342 -7.209 1.422 -4.918 1.00 1.61 O ATOM 0 H SER A 342 -6.363 0.390 -1.280 1.00 0.64 H new ATOM 0 HA SER A 342 -7.669 2.591 -2.511 1.00 0.84 H new ATOM 0 HB2 SER A 342 -5.719 1.435 -3.498 1.00 1.02 H new ATOM 0 HB3 SER A 342 -6.628 -0.059 -3.611 1.00 1.02 H new ATOM 0 HG SER A 342 -6.599 1.105 -5.616 1.00 1.61 H new ATOM 447 N GLN A 343 -9.305 -0.259 -2.323 1.00 0.77 N ATOM 448 CA GLN A 343 -10.600 -0.884 -2.551 1.00 0.94 C ATOM 449 C GLN A 343 -11.662 -0.306 -1.618 1.00 1.02 C ATOM 450 O GLN A 343 -12.859 -0.502 -1.830 1.00 1.20 O ATOM 451 CB GLN A 343 -10.523 -2.407 -2.389 1.00 1.05 C ATOM 452 CG GLN A 343 -10.207 -2.865 -0.975 1.00 1.73 C ATOM 453 CD GLN A 343 -10.198 -4.377 -0.836 1.00 2.21 C ATOM 454 OE1 GLN A 343 -9.488 -4.929 0.000 1.00 2.89 O ATOM 455 NE2 GLN A 343 -10.992 -5.053 -1.654 1.00 2.59 N ATOM 0 H GLN A 343 -8.634 -0.841 -1.823 1.00 0.77 H new ATOM 0 HA GLN A 343 -10.888 -0.666 -3.579 1.00 0.94 H new ATOM 0 HB2 GLN A 343 -11.473 -2.843 -2.697 1.00 1.05 H new ATOM 0 HB3 GLN A 343 -9.761 -2.795 -3.064 1.00 1.05 H new ATOM 0 HG2 GLN A 343 -9.235 -2.471 -0.679 1.00 1.73 H new ATOM 0 HG3 GLN A 343 -10.943 -2.446 -0.289 1.00 1.73 H new ATOM 0 HE21 GLN A 343 -11.566 -4.555 -2.335 1.00 2.59 H new ATOM 0 HE22 GLN A 343 -11.029 -6.071 -1.603 1.00 2.59 H new ATOM 464 N GLN A 344 -11.198 0.398 -0.583 1.00 1.01 N ATOM 465 CA GLN A 344 -12.071 0.995 0.427 1.00 1.26 C ATOM 466 C GLN A 344 -12.799 -0.085 1.212 1.00 1.63 C ATOM 467 O GLN A 344 -14.020 -0.054 1.363 1.00 2.07 O ATOM 468 CB GLN A 344 -13.070 1.972 -0.209 1.00 1.72 C ATOM 469 CG GLN A 344 -12.406 3.162 -0.888 1.00 1.96 C ATOM 470 CD GLN A 344 -13.402 4.111 -1.531 1.00 2.53 C ATOM 471 OE1 GLN A 344 -14.520 3.575 -1.998 1.00 3.07 O flip ATOM 472 NE2 GLN A 344 -13.162 5.316 -1.615 1.00 3.10 N flip ATOM 0 H GLN A 344 -10.205 0.570 -0.423 1.00 1.01 H new ATOM 0 HA GLN A 344 -11.446 1.561 1.118 1.00 1.26 H new ATOM 0 HB2 GLN A 344 -13.674 1.436 -0.941 1.00 1.72 H new ATOM 0 HB3 GLN A 344 -13.751 2.336 0.561 1.00 1.72 H new ATOM 0 HG2 GLN A 344 -11.814 3.708 -0.154 1.00 1.96 H new ATOM 0 HG3 GLN A 344 -11.715 2.800 -1.649 1.00 1.96 H new ATOM 0 HE21 GLN A 344 -12.289 5.689 -1.243 1.00 3.10 H new ATOM 0 HE22 GLN A 344 -13.836 5.941 -2.057 1.00 3.10 H new