USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 188 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 Set 1.1: X 320 CYS SG : rot -144:sc= -1.88 USER MOD Set 1.2: X 331 CYS SG : rot 44:sc= -1.43! USER MOD Set 1.3: X 337 CYS SG : rot -114:sc= -1.6! USER MOD Set 1.4: X 341 HIS :FLIP no HE2:sc= -2.8 F(o=-10!,f=-7.7) USER MOD Single : X 318 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 321 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 322 ASN : amide:sc= -0.0213 K(o=-0.021,f=-0.8) USER MOD Single : X 328 THR OG1 : rot 180:sc= 0.0973 USER MOD Single : X 333 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 110 N LYS X 318 0.992 2.983 -4.806 1.00 52.32 N ATOM 111 CA LYS X 318 1.984 1.967 -5.166 1.00 14.22 C ATOM 112 C LYS X 318 1.639 0.649 -4.460 1.00 61.43 C ATOM 113 O LYS X 318 2.087 0.425 -3.333 1.00 74.12 O ATOM 114 CB LYS X 318 3.423 2.425 -4.796 1.00 43.24 C ATOM 115 CG LYS X 318 3.817 3.811 -5.347 1.00 51.23 C ATOM 116 CD LYS X 318 5.333 4.108 -5.217 1.00 33.32 C ATOM 117 CE LYS X 318 5.860 4.123 -3.772 1.00 45.52 C ATOM 118 NZ LYS X 318 7.313 4.381 -3.720 1.00 3.40 N ATOM 0 HA LYS X 318 1.957 1.819 -6.246 1.00 14.22 H new ATOM 0 HB2 LYS X 318 3.518 2.440 -3.710 1.00 43.24 H new ATOM 0 HB3 LYS X 318 4.132 1.686 -5.168 1.00 43.24 H new ATOM 0 HG2 LYS X 318 3.529 3.873 -6.396 1.00 51.23 H new ATOM 0 HG3 LYS X 318 3.255 4.580 -4.816 1.00 51.23 H new ATOM 0 HD2 LYS X 318 5.887 3.360 -5.784 1.00 33.32 H new ATOM 0 HD3 LYS X 318 5.541 5.074 -5.676 1.00 33.32 H new ATOM 0 HE2 LYS X 318 5.334 4.889 -3.202 1.00 45.52 H new ATOM 0 HE3 LYS X 318 5.644 3.166 -3.296 1.00 45.52 H new ATOM 0 HZ1 LYS X 318 7.630 4.383 -2.729 1.00 3.40 H new ATOM 0 HZ2 LYS X 318 7.817 3.636 -4.243 1.00 3.40 H new ATOM 0 HZ3 LYS X 318 7.517 5.305 -4.151 1.00 3.40 H new ATOM 132 N LEU X 319 0.800 -0.178 -5.119 1.00 52.45 N ATOM 133 CA LEU X 319 0.335 -1.463 -4.569 1.00 44.11 C ATOM 134 C LEU X 319 1.557 -2.314 -4.187 1.00 64.21 C ATOM 135 O LEU X 319 2.395 -2.628 -5.040 1.00 54.01 O ATOM 136 CB LEU X 319 -0.596 -2.187 -5.596 1.00 33.14 C ATOM 137 CG LEU X 319 -1.401 -3.451 -5.097 1.00 54.15 C ATOM 138 CD1 LEU X 319 -2.657 -3.701 -5.962 1.00 23.12 C ATOM 139 CD2 LEU X 319 -0.535 -4.736 -5.063 1.00 12.40 C ATOM 0 H LEU X 319 0.428 0.029 -6.046 1.00 52.45 H new ATOM 0 HA LEU X 319 -0.258 -1.297 -3.670 1.00 44.11 H new ATOM 0 HB2 LEU X 319 -1.315 -1.457 -5.968 1.00 33.14 H new ATOM 0 HB3 LEU X 319 0.016 -2.493 -6.445 1.00 33.14 H new ATOM 0 HG LEU X 319 -1.707 -3.223 -4.076 1.00 54.15 H new ATOM 0 HD11 LEU X 319 -3.186 -4.578 -5.590 1.00 23.12 H new ATOM 0 HD12 LEU X 319 -3.313 -2.832 -5.910 1.00 23.12 H new ATOM 0 HD13 LEU X 319 -2.359 -3.869 -6.997 1.00 23.12 H new ATOM 0 HD21 LEU X 319 -1.139 -5.573 -4.713 1.00 12.40 H new ATOM 0 HD22 LEU X 319 -0.164 -4.951 -6.065 1.00 12.40 H new ATOM 0 HD23 LEU X 319 0.308 -4.589 -4.387 1.00 12.40 H new ATOM 151 N CYS X 320 1.672 -2.620 -2.883 1.00 74.44 N ATOM 152 CA CYS X 320 2.789 -3.395 -2.343 1.00 41.43 C ATOM 153 C CYS X 320 2.806 -4.820 -2.906 1.00 0.10 C ATOM 154 O CYS X 320 1.795 -5.528 -2.838 1.00 21.21 O ATOM 155 CB CYS X 320 2.729 -3.437 -0.805 1.00 22.52 C ATOM 156 SG CYS X 320 2.946 -1.809 -0.025 1.00 60.24 S ATOM 0 H CYS X 320 0.991 -2.335 -2.179 1.00 74.44 H new ATOM 0 HA CYS X 320 3.710 -2.898 -2.648 1.00 41.43 H new ATOM 0 HB2 CYS X 320 1.769 -3.853 -0.498 1.00 22.52 H new ATOM 0 HB3 CYS X 320 3.501 -4.113 -0.438 1.00 22.52 H new ATOM 0 HG CYS X 320 3.615 -1.944 1.081 1.00 60.24 H new ATOM 161 N LYS X 321 3.970 -5.214 -3.447 1.00 61.45 N ATOM 162 CA LYS X 321 4.242 -6.589 -3.897 1.00 24.43 C ATOM 163 C LYS X 321 4.156 -7.576 -2.711 1.00 24.32 C ATOM 164 O LYS X 321 3.912 -8.777 -2.898 1.00 2.01 O ATOM 165 CB LYS X 321 5.640 -6.660 -4.577 1.00 22.41 C ATOM 166 CG LYS X 321 6.836 -6.253 -3.672 1.00 32.21 C ATOM 167 CD LYS X 321 8.193 -6.282 -4.415 1.00 24.21 C ATOM 168 CE LYS X 321 8.571 -7.681 -4.947 1.00 14.43 C ATOM 169 NZ LYS X 321 9.859 -7.679 -5.691 1.00 2.03 N ATOM 0 H LYS X 321 4.757 -4.580 -3.586 1.00 61.45 H new ATOM 0 HA LYS X 321 3.486 -6.876 -4.628 1.00 24.43 H new ATOM 0 HB2 LYS X 321 5.803 -7.678 -4.931 1.00 22.41 H new ATOM 0 HB3 LYS X 321 5.633 -6.014 -5.455 1.00 22.41 H new ATOM 0 HG2 LYS X 321 6.664 -5.250 -3.280 1.00 32.21 H new ATOM 0 HG3 LYS X 321 6.882 -6.926 -2.816 1.00 32.21 H new ATOM 0 HD2 LYS X 321 8.157 -5.582 -5.249 1.00 24.21 H new ATOM 0 HD3 LYS X 321 8.976 -5.934 -3.741 1.00 24.21 H new ATOM 0 HE2 LYS X 321 8.639 -8.378 -4.111 1.00 14.43 H new ATOM 0 HE3 LYS X 321 7.778 -8.044 -5.601 1.00 14.43 H new ATOM 0 HZ1 LYS X 321 10.067 -8.641 -6.027 1.00 2.03 H new ATOM 0 HZ2 LYS X 321 9.789 -7.036 -6.505 1.00 2.03 H new ATOM 0 HZ3 LYS X 321 10.623 -7.359 -5.062 1.00 2.03 H new ATOM 183 N ASN X 322 4.378 -7.039 -1.493 1.00 11.13 N ATOM 184 CA ASN X 322 4.186 -7.763 -0.228 1.00 33.21 C ATOM 185 C ASN X 322 2.697 -8.119 -0.052 1.00 23.53 C ATOM 186 O ASN X 322 2.355 -9.263 0.215 1.00 54.12 O ATOM 187 CB ASN X 322 4.632 -6.859 0.952 1.00 24.33 C ATOM 188 CG ASN X 322 6.072 -6.366 0.825 1.00 40.13 C ATOM 189 OD1 ASN X 322 6.343 -5.408 0.103 1.00 62.33 O ATOM 190 ND2 ASN X 322 6.990 -6.968 1.558 1.00 42.42 N ATOM 0 H ASN X 322 4.699 -6.080 -1.364 1.00 11.13 H new ATOM 0 HA ASN X 322 4.780 -8.677 -0.243 1.00 33.21 H new ATOM 0 HB2 ASN X 322 3.965 -5.999 1.014 1.00 24.33 H new ATOM 0 HB3 ASN X 322 4.526 -7.413 1.885 1.00 24.33 H new ATOM 0 HD21 ASN X 322 7.956 -6.641 1.536 1.00 42.42 H new ATOM 0 HD22 ASN X 322 6.734 -7.760 2.147 1.00 42.42 H new ATOM 197 N PHE X 323 1.819 -7.125 -0.296 1.00 43.23 N ATOM 198 CA PHE X 323 0.352 -7.248 -0.099 1.00 13.13 C ATOM 199 C PHE X 323 -0.351 -7.766 -1.366 1.00 11.23 C ATOM 200 O PHE X 323 -1.583 -7.899 -1.378 1.00 64.41 O ATOM 201 CB PHE X 323 -0.243 -5.878 0.337 1.00 2.41 C ATOM 202 CG PHE X 323 0.037 -5.511 1.797 1.00 22.32 C ATOM 203 CD1 PHE X 323 -0.982 -5.538 2.748 1.00 61.13 C ATOM 204 CD2 PHE X 323 1.311 -5.141 2.221 1.00 24.52 C ATOM 205 CE1 PHE X 323 -0.743 -5.197 4.056 1.00 34.41 C ATOM 206 CE2 PHE X 323 1.546 -4.807 3.538 1.00 0.24 C ATOM 207 CZ PHE X 323 0.520 -4.831 4.451 1.00 3.11 C ATOM 0 H PHE X 323 2.105 -6.207 -0.637 1.00 43.23 H new ATOM 0 HA PHE X 323 0.179 -7.980 0.690 1.00 13.13 H new ATOM 0 HB2 PHE X 323 0.162 -5.097 -0.307 1.00 2.41 H new ATOM 0 HB3 PHE X 323 -1.321 -5.895 0.178 1.00 2.41 H new ATOM 0 HD1 PHE X 323 -1.977 -5.833 2.450 1.00 61.13 H new ATOM 0 HD2 PHE X 323 2.124 -5.115 1.510 1.00 24.52 H new ATOM 0 HE1 PHE X 323 -1.549 -5.217 4.775 1.00 34.41 H new ATOM 0 HE2 PHE X 323 2.540 -4.526 3.853 1.00 0.24 H new ATOM 0 HZ PHE X 323 0.707 -4.562 5.480 1.00 3.11 H new ATOM 217 N ALA X 324 0.427 -8.031 -2.435 1.00 61.52 N ATOM 218 CA ALA X 324 -0.085 -8.672 -3.654 1.00 52.34 C ATOM 219 C ALA X 324 -0.357 -10.166 -3.392 1.00 3.52 C ATOM 220 O ALA X 324 0.207 -10.748 -2.455 1.00 41.33 O ATOM 221 CB ALA X 324 0.915 -8.475 -4.801 1.00 1.02 C ATOM 0 H ALA X 324 1.421 -7.807 -2.474 1.00 61.52 H new ATOM 0 HA ALA X 324 -1.028 -8.208 -3.943 1.00 52.34 H new ATOM 0 HB1 ALA X 324 0.532 -8.952 -5.703 1.00 1.02 H new ATOM 0 HB2 ALA X 324 1.053 -7.409 -4.984 1.00 1.02 H new ATOM 0 HB3 ALA X 324 1.871 -8.924 -4.531 1.00 1.02 H new ATOM 227 N ARG X 325 -1.231 -10.764 -4.215 1.00 62.31 N ATOM 228 CA ARG X 325 -1.646 -12.176 -4.082 1.00 51.02 C ATOM 229 C ARG X 325 -0.471 -13.117 -4.402 1.00 40.43 C ATOM 230 O ARG X 325 0.071 -13.072 -5.502 1.00 11.44 O ATOM 231 CB ARG X 325 -2.847 -12.466 -5.016 1.00 60.22 C ATOM 232 CG ARG X 325 -4.109 -11.641 -4.682 1.00 41.54 C ATOM 233 CD ARG X 325 -5.270 -11.923 -5.647 1.00 5.13 C ATOM 234 NE ARG X 325 -6.469 -11.122 -5.322 1.00 72.25 N ATOM 235 CZ ARG X 325 -7.058 -10.220 -6.132 1.00 21.33 C ATOM 236 NH1 ARG X 325 -6.587 -9.978 -7.348 1.00 0.12 N ATOM 237 NH2 ARG X 325 -8.137 -9.580 -5.714 1.00 63.32 N ATOM 0 H ARG X 325 -1.675 -10.282 -4.997 1.00 62.31 H new ATOM 0 HA ARG X 325 -1.953 -12.355 -3.052 1.00 51.02 H new ATOM 0 HB2 ARG X 325 -2.553 -12.262 -6.045 1.00 60.22 H new ATOM 0 HB3 ARG X 325 -3.092 -13.527 -4.959 1.00 60.22 H new ATOM 0 HG2 ARG X 325 -4.426 -11.864 -3.663 1.00 41.54 H new ATOM 0 HG3 ARG X 325 -3.864 -10.579 -4.714 1.00 41.54 H new ATOM 0 HD2 ARG X 325 -4.954 -11.705 -6.667 1.00 5.13 H new ATOM 0 HD3 ARG X 325 -5.522 -12.983 -5.611 1.00 5.13 H new ATOM 0 HE ARG X 325 -6.888 -11.265 -4.403 1.00 72.25 H new ATOM 0 HH11 ARG X 325 -5.765 -10.478 -7.685 1.00 0.12 H new ATOM 0 HH12 ARG X 325 -7.047 -9.291 -7.946 1.00 0.12 H new ATOM 0 HH21 ARG X 325 -8.516 -9.771 -4.786 1.00 63.32 H new ATOM 0 HH22 ARG X 325 -8.590 -8.895 -6.319 1.00 63.32 H new ATOM 251 N GLY X 326 -0.082 -13.954 -3.428 1.00 23.35 N ATOM 252 CA GLY X 326 1.125 -14.782 -3.525 1.00 31.14 C ATOM 253 C GLY X 326 2.280 -14.199 -2.718 1.00 25.12 C ATOM 254 O GLY X 326 3.278 -14.881 -2.475 1.00 22.34 O ATOM 0 H GLY X 326 -0.595 -14.074 -2.555 1.00 23.35 H new ATOM 0 HA2 GLY X 326 0.905 -15.788 -3.169 1.00 31.14 H new ATOM 0 HA3 GLY X 326 1.421 -14.871 -4.570 1.00 31.14 H new ATOM 258 N GLY X 327 2.143 -12.919 -2.326 1.00 24.21 N ATOM 259 CA GLY X 327 3.061 -12.259 -1.402 1.00 41.21 C ATOM 260 C GLY X 327 2.696 -12.518 0.053 1.00 0.32 C ATOM 261 O GLY X 327 1.652 -13.126 0.344 1.00 73.31 O ATOM 0 H GLY X 327 1.385 -12.317 -2.648 1.00 24.21 H new ATOM 0 HA2 GLY X 327 4.076 -12.610 -1.588 1.00 41.21 H new ATOM 0 HA3 GLY X 327 3.055 -11.186 -1.591 1.00 41.21 H new ATOM 265 N THR X 328 3.553 -12.043 0.967 1.00 74.45 N ATOM 266 CA THR X 328 3.410 -12.283 2.419 1.00 52.02 C ATOM 267 C THR X 328 2.219 -11.507 3.010 1.00 34.32 C ATOM 268 O THR X 328 1.356 -12.077 3.682 1.00 44.13 O ATOM 269 CB THR X 328 4.718 -11.887 3.192 1.00 65.34 C ATOM 270 OG1 THR X 328 5.088 -10.530 2.873 1.00 51.24 O ATOM 271 CG2 THR X 328 5.897 -12.821 2.867 1.00 24.43 C ATOM 0 H THR X 328 4.368 -11.480 0.725 1.00 74.45 H new ATOM 0 HA THR X 328 3.229 -13.351 2.542 1.00 52.02 H new ATOM 0 HB THR X 328 4.500 -11.981 4.256 1.00 65.34 H new ATOM 0 HG1 THR X 328 5.904 -10.290 3.360 1.00 51.24 H new ATOM 0 HG21 THR X 328 6.777 -12.504 3.427 1.00 24.43 H new ATOM 0 HG22 THR X 328 5.639 -13.843 3.144 1.00 24.43 H new ATOM 0 HG23 THR X 328 6.111 -12.778 1.799 1.00 24.43 H new ATOM 279 N GLY X 329 2.186 -10.208 2.722 1.00 42.43 N ATOM 280 CA GLY X 329 1.234 -9.272 3.317 1.00 12.44 C ATOM 281 C GLY X 329 1.871 -8.456 4.434 1.00 3.30 C ATOM 282 O GLY X 329 1.184 -7.708 5.117 1.00 41.43 O ATOM 0 H GLY X 329 2.827 -9.770 2.061 1.00 42.43 H new ATOM 0 HA2 GLY X 329 0.854 -8.601 2.547 1.00 12.44 H new ATOM 0 HA3 GLY X 329 0.379 -9.823 3.710 1.00 12.44 H new ATOM 286 N PHE X 330 3.187 -8.633 4.651 1.00 64.43 N ATOM 287 CA PHE X 330 3.982 -7.821 5.582 1.00 60.34 C ATOM 288 C PHE X 330 5.010 -6.994 4.796 1.00 52.13 C ATOM 289 O PHE X 330 5.825 -7.567 4.071 1.00 51.01 O ATOM 290 CB PHE X 330 4.692 -8.740 6.612 1.00 24.40 C ATOM 291 CG PHE X 330 5.649 -8.012 7.567 1.00 20.54 C ATOM 292 CD1 PHE X 330 7.037 -8.014 7.347 1.00 13.34 C ATOM 293 CD2 PHE X 330 5.163 -7.315 8.672 1.00 12.42 C ATOM 294 CE1 PHE X 330 7.894 -7.352 8.204 1.00 71.43 C ATOM 295 CE2 PHE X 330 6.027 -6.654 9.525 1.00 12.45 C ATOM 296 CZ PHE X 330 7.388 -6.671 9.293 1.00 14.02 C ATOM 0 H PHE X 330 3.732 -9.353 4.178 1.00 64.43 H new ATOM 0 HA PHE X 330 3.325 -7.140 6.123 1.00 60.34 H new ATOM 0 HB2 PHE X 330 3.934 -9.256 7.202 1.00 24.40 H new ATOM 0 HB3 PHE X 330 5.251 -9.505 6.072 1.00 24.40 H new ATOM 0 HD1 PHE X 330 7.440 -8.541 6.495 1.00 13.34 H new ATOM 0 HD2 PHE X 330 4.100 -7.291 8.864 1.00 12.42 H new ATOM 0 HE1 PHE X 330 8.959 -7.367 8.023 1.00 71.43 H new ATOM 0 HE2 PHE X 330 5.635 -6.121 10.378 1.00 12.45 H new ATOM 0 HZ PHE X 330 8.057 -6.152 9.963 1.00 14.02 H new ATOM 306 N CYS X 331 4.958 -5.661 4.921 1.00 15.04 N ATOM 307 CA CYS X 331 5.997 -4.762 4.380 1.00 3.22 C ATOM 308 C CYS X 331 7.156 -4.620 5.383 1.00 1.03 C ATOM 309 O CYS X 331 6.902 -4.562 6.592 1.00 52.24 O ATOM 310 CB CYS X 331 5.395 -3.383 4.059 1.00 40.12 C ATOM 311 SG CYS X 331 4.222 -3.407 2.679 1.00 41.23 S ATOM 0 H CYS X 331 4.199 -5.173 5.397 1.00 15.04 H new ATOM 0 HA CYS X 331 6.386 -5.194 3.458 1.00 3.22 H new ATOM 0 HB2 CYS X 331 4.891 -3.000 4.947 1.00 40.12 H new ATOM 0 HB3 CYS X 331 6.202 -2.689 3.827 1.00 40.12 H new ATOM 0 HG CYS X 331 3.430 -4.431 2.800 1.00 41.23 H new ATOM 316 N PRO X 332 8.445 -4.537 4.898 1.00 60.21 N ATOM 317 CA PRO X 332 9.642 -4.386 5.782 1.00 40.42 C ATOM 318 C PRO X 332 9.662 -3.044 6.544 1.00 65.51 C ATOM 319 O PRO X 332 10.326 -2.920 7.570 1.00 3.44 O ATOM 320 CB PRO X 332 10.841 -4.477 4.795 1.00 60.13 C ATOM 321 CG PRO X 332 10.269 -4.071 3.465 1.00 62.31 C ATOM 322 CD PRO X 332 8.849 -4.602 3.459 1.00 23.20 C ATOM 0 HA PRO X 332 9.660 -5.145 6.564 1.00 40.42 H new ATOM 0 HB2 PRO X 332 11.653 -3.815 5.096 1.00 60.13 H new ATOM 0 HB3 PRO X 332 11.249 -5.487 4.759 1.00 60.13 H new ATOM 0 HG2 PRO X 332 10.284 -2.988 3.345 1.00 62.31 H new ATOM 0 HG3 PRO X 332 10.849 -4.491 2.643 1.00 62.31 H new ATOM 0 HD2 PRO X 332 8.196 -3.995 2.831 1.00 23.20 H new ATOM 0 HD3 PRO X 332 8.803 -5.621 3.075 1.00 23.20 H new ATOM 330 N TYR X 333 8.967 -2.043 5.993 1.00 23.43 N ATOM 331 CA TYR X 333 8.795 -0.725 6.631 1.00 4.35 C ATOM 332 C TYR X 333 7.518 -0.700 7.501 1.00 12.03 C ATOM 333 O TYR X 333 7.383 0.160 8.377 1.00 20.54 O ATOM 334 CB TYR X 333 8.700 0.370 5.555 1.00 12.04 C ATOM 335 CG TYR X 333 9.909 0.479 4.622 1.00 54.11 C ATOM 336 CD1 TYR X 333 11.110 1.050 5.064 1.00 25.25 C ATOM 337 CD2 TYR X 333 9.854 0.028 3.294 1.00 63.51 C ATOM 338 CE1 TYR X 333 12.201 1.165 4.222 1.00 55.41 C ATOM 339 CE2 TYR X 333 10.942 0.140 2.454 1.00 54.21 C ATOM 340 CZ TYR X 333 12.115 0.709 2.922 1.00 2.41 C ATOM 341 OH TYR X 333 13.202 0.819 2.090 1.00 24.31 O ATOM 0 H TYR X 333 8.504 -2.121 5.087 1.00 23.43 H new ATOM 0 HA TYR X 333 9.659 -0.539 7.269 1.00 4.35 H new ATOM 0 HB2 TYR X 333 7.811 0.186 4.951 1.00 12.04 H new ATOM 0 HB3 TYR X 333 8.556 1.331 6.050 1.00 12.04 H new ATOM 0 HD1 TYR X 333 11.185 1.407 6.081 1.00 25.25 H new ATOM 0 HD2 TYR X 333 8.942 -0.415 2.923 1.00 63.51 H new ATOM 0 HE1 TYR X 333 13.117 1.610 4.580 1.00 55.41 H new ATOM 0 HE2 TYR X 333 10.880 -0.214 1.436 1.00 54.21 H new ATOM 0 HH TYR X 333 12.979 0.451 1.210 1.00 24.31 H new ATOM 351 N GLY X 334 6.582 -1.638 7.223 1.00 74.52 N ATOM 352 CA GLY X 334 5.297 -1.722 7.926 1.00 55.33 C ATOM 353 C GLY X 334 4.386 -0.531 7.641 1.00 53.34 C ATOM 354 O GLY X 334 3.870 -0.399 6.526 1.00 22.43 O ATOM 0 H GLY X 334 6.704 -2.352 6.505 1.00 74.52 H new ATOM 0 HA2 GLY X 334 4.788 -2.641 7.634 1.00 55.33 H new ATOM 0 HA3 GLY X 334 5.479 -1.786 8.999 1.00 55.33 H new ATOM 358 N LEU X 335 4.203 0.340 8.654 1.00 12.54 N ATOM 359 CA LEU X 335 3.402 1.573 8.533 1.00 4.42 C ATOM 360 C LEU X 335 4.182 2.640 7.750 1.00 43.42 C ATOM 361 O LEU X 335 3.595 3.415 6.993 1.00 35.31 O ATOM 362 CB LEU X 335 3.008 2.110 9.937 1.00 14.14 C ATOM 363 CG LEU X 335 2.097 3.389 9.968 1.00 3.33 C ATOM 364 CD1 LEU X 335 0.746 3.122 9.280 1.00 71.21 C ATOM 365 CD2 LEU X 335 1.882 3.887 11.410 1.00 75.42 C ATOM 0 H LEU X 335 4.608 0.207 9.581 1.00 12.54 H new ATOM 0 HA LEU X 335 2.488 1.339 7.987 1.00 4.42 H new ATOM 0 HB2 LEU X 335 2.495 1.313 10.476 1.00 14.14 H new ATOM 0 HB3 LEU X 335 3.923 2.329 10.487 1.00 14.14 H new ATOM 0 HG LEU X 335 2.613 4.173 9.414 1.00 3.33 H new ATOM 0 HD11 LEU X 335 0.135 4.024 9.316 1.00 71.21 H new ATOM 0 HD12 LEU X 335 0.916 2.840 8.241 1.00 71.21 H new ATOM 0 HD13 LEU X 335 0.229 2.313 9.795 1.00 71.21 H new ATOM 0 HD21 LEU X 335 1.248 4.773 11.398 1.00 75.42 H new ATOM 0 HD22 LEU X 335 1.401 3.105 11.997 1.00 75.42 H new ATOM 0 HD23 LEU X 335 2.845 4.136 11.856 1.00 75.42 H new ATOM 377 N ARG X 336 5.523 2.631 7.903 1.00 4.41 N ATOM 378 CA ARG X 336 6.426 3.610 7.241 1.00 64.22 C ATOM 379 C ARG X 336 6.635 3.291 5.742 1.00 0.30 C ATOM 380 O ARG X 336 7.476 3.911 5.082 1.00 52.02 O ATOM 381 CB ARG X 336 7.792 3.653 7.976 1.00 23.12 C ATOM 382 CG ARG X 336 7.691 4.045 9.467 1.00 61.43 C ATOM 383 CD ARG X 336 9.062 4.165 10.159 1.00 71.53 C ATOM 384 NE ARG X 336 8.917 4.369 11.621 1.00 3.12 N ATOM 385 CZ ARG X 336 9.480 5.355 12.348 1.00 13.22 C ATOM 386 NH1 ARG X 336 10.248 6.277 11.781 1.00 62.11 N ATOM 387 NH2 ARG X 336 9.268 5.404 13.655 1.00 61.12 N ATOM 0 H ARG X 336 6.013 1.951 8.484 1.00 4.41 H new ATOM 0 HA ARG X 336 5.949 4.588 7.300 1.00 64.22 H new ATOM 0 HB2 ARG X 336 8.265 2.674 7.900 1.00 23.12 H new ATOM 0 HB3 ARG X 336 8.444 4.363 7.468 1.00 23.12 H new ATOM 0 HG2 ARG X 336 7.165 4.996 9.551 1.00 61.43 H new ATOM 0 HG3 ARG X 336 7.091 3.301 9.991 1.00 61.43 H new ATOM 0 HD2 ARG X 336 9.645 3.263 9.972 1.00 71.53 H new ATOM 0 HD3 ARG X 336 9.617 4.998 9.728 1.00 71.53 H new ATOM 0 HE ARG X 336 8.336 3.699 12.125 1.00 3.12 H new ATOM 0 HH11 ARG X 336 10.422 6.248 10.776 1.00 62.11 H new ATOM 0 HH12 ARG X 336 10.664 7.014 12.350 1.00 62.11 H new ATOM 0 HH21 ARG X 336 8.683 4.699 14.104 1.00 61.12 H new ATOM 0 HH22 ARG X 336 9.690 6.146 14.213 1.00 61.12 H new ATOM 401 N CYS X 337 5.872 2.317 5.221 1.00 42.44 N ATOM 402 CA CYS X 337 5.946 1.891 3.831 1.00 2.33 C ATOM 403 C CYS X 337 5.470 2.997 2.872 1.00 43.43 C ATOM 404 O CYS X 337 4.320 3.450 2.946 1.00 20.10 O ATOM 405 CB CYS X 337 5.118 0.609 3.657 1.00 74.14 C ATOM 406 SG CYS X 337 5.217 -0.142 2.004 1.00 15.14 S ATOM 0 H CYS X 337 5.181 1.803 5.767 1.00 42.44 H new ATOM 0 HA CYS X 337 6.986 1.687 3.578 1.00 2.33 H new ATOM 0 HB2 CYS X 337 5.448 -0.123 4.394 1.00 74.14 H new ATOM 0 HB3 CYS X 337 4.074 0.834 3.877 1.00 74.14 H new ATOM 0 HG CYS X 337 4.055 -0.074 1.426 1.00 15.14 H new ATOM 411 N GLU X 338 6.391 3.420 1.991 1.00 34.14 N ATOM 412 CA GLU X 338 6.125 4.393 0.917 1.00 23.31 C ATOM 413 C GLU X 338 5.150 3.811 -0.123 1.00 62.13 C ATOM 414 O GLU X 338 4.426 4.545 -0.814 1.00 13.31 O ATOM 415 CB GLU X 338 7.470 4.779 0.252 1.00 12.21 C ATOM 416 CG GLU X 338 8.453 5.509 1.195 1.00 24.52 C ATOM 417 CD GLU X 338 9.874 5.626 0.621 1.00 34.20 C ATOM 418 OE1 GLU X 338 10.794 4.947 1.128 1.00 43.34 O ATOM 419 OE2 GLU X 338 10.071 6.371 -0.361 1.00 41.04 O ATOM 0 H GLU X 338 7.356 3.091 2.004 1.00 34.14 H new ATOM 0 HA GLU X 338 5.657 5.282 1.340 1.00 23.31 H new ATOM 0 HB2 GLU X 338 7.949 3.876 -0.126 1.00 12.21 H new ATOM 0 HB3 GLU X 338 7.268 5.416 -0.609 1.00 12.21 H new ATOM 0 HG2 GLU X 338 8.070 6.508 1.405 1.00 24.52 H new ATOM 0 HG3 GLU X 338 8.495 4.978 2.146 1.00 24.52 H new ATOM 426 N PHE X 339 5.156 2.473 -0.220 1.00 14.42 N ATOM 427 CA PHE X 339 4.270 1.709 -1.093 1.00 1.05 C ATOM 428 C PHE X 339 2.906 1.552 -0.394 1.00 62.15 C ATOM 429 O PHE X 339 2.825 1.027 0.730 1.00 54.23 O ATOM 430 CB PHE X 339 4.896 0.328 -1.417 1.00 31.22 C ATOM 431 CG PHE X 339 6.310 0.409 -1.991 1.00 32.51 C ATOM 432 CD1 PHE X 339 7.425 0.453 -1.144 1.00 12.35 C ATOM 433 CD2 PHE X 339 6.530 0.447 -3.370 1.00 52.03 C ATOM 434 CE1 PHE X 339 8.700 0.530 -1.657 1.00 4.41 C ATOM 435 CE2 PHE X 339 7.811 0.524 -3.881 1.00 32.23 C ATOM 436 CZ PHE X 339 8.894 0.563 -3.025 1.00 22.13 C ATOM 0 H PHE X 339 5.792 1.886 0.320 1.00 14.42 H new ATOM 0 HA PHE X 339 4.129 2.235 -2.037 1.00 1.05 H new ATOM 0 HB2 PHE X 339 4.917 -0.273 -0.508 1.00 31.22 H new ATOM 0 HB3 PHE X 339 4.255 -0.193 -2.128 1.00 31.22 H new ATOM 0 HD1 PHE X 339 7.282 0.426 -0.074 1.00 12.35 H new ATOM 0 HD2 PHE X 339 5.688 0.416 -4.045 1.00 52.03 H new ATOM 0 HE1 PHE X 339 9.549 0.565 -0.990 1.00 4.41 H new ATOM 0 HE2 PHE X 339 7.966 0.554 -4.949 1.00 32.23 H new ATOM 0 HZ PHE X 339 9.895 0.619 -3.426 1.00 22.13 H new ATOM 446 N VAL X 340 1.857 2.031 -1.068 1.00 51.32 N ATOM 447 CA VAL X 340 0.493 2.081 -0.531 1.00 45.13 C ATOM 448 C VAL X 340 -0.157 0.690 -0.545 1.00 44.32 C ATOM 449 O VAL X 340 -0.112 -0.025 -1.548 1.00 2.03 O ATOM 450 CB VAL X 340 -0.388 3.094 -1.341 1.00 45.02 C ATOM 451 CG1 VAL X 340 -1.843 3.168 -0.795 1.00 21.34 C ATOM 452 CG2 VAL X 340 0.272 4.496 -1.350 1.00 64.22 C ATOM 0 H VAL X 340 1.932 2.400 -2.016 1.00 51.32 H new ATOM 0 HA VAL X 340 0.557 2.422 0.502 1.00 45.13 H new ATOM 0 HB VAL X 340 -0.451 2.730 -2.366 1.00 45.02 H new ATOM 0 HG11 VAL X 340 -2.417 3.882 -1.386 1.00 21.34 H new ATOM 0 HG12 VAL X 340 -2.307 2.184 -0.862 1.00 21.34 H new ATOM 0 HG13 VAL X 340 -1.825 3.490 0.246 1.00 21.34 H new ATOM 0 HG21 VAL X 340 -0.351 5.188 -1.916 1.00 64.22 H new ATOM 0 HG22 VAL X 340 0.376 4.856 -0.326 1.00 64.22 H new ATOM 0 HG23 VAL X 340 1.256 4.432 -1.814 1.00 64.22 H new ATOM 462 N HIS X 341 -0.759 0.326 0.593 1.00 2.12 N ATOM 463 CA HIS X 341 -1.428 -0.969 0.778 1.00 2.31 C ATOM 464 C HIS X 341 -2.890 -0.818 0.311 1.00 43.14 C ATOM 465 O HIS X 341 -3.600 0.024 0.870 1.00 63.54 O ATOM 466 CB HIS X 341 -1.349 -1.393 2.269 1.00 64.31 C ATOM 467 CG HIS X 341 0.002 -1.128 2.880 1.00 52.34 C ATOM 468 ND1 HIS X 341 1.216 -1.498 2.435 1.00 1.10 N flip ATOM 469 CD2 HIS X 341 0.217 -0.346 3.987 1.00 4.15 C flip ATOM 470 CE1 HIS X 341 2.196 -0.932 3.231 1.00 14.20 C flip ATOM 471 NE2 HIS X 341 1.541 -0.254 4.158 1.00 0.33 N flip ATOM 0 H HIS X 341 -0.796 0.925 1.418 1.00 2.12 H new ATOM 0 HA HIS X 341 -0.941 -1.748 0.191 1.00 2.31 H new ATOM 0 HB2 HIS X 341 -2.110 -0.857 2.835 1.00 64.31 H new ATOM 0 HB3 HIS X 341 -1.579 -2.455 2.353 1.00 64.31 H new ATOM 0 HD1 HIS X 341 1.388 -2.104 1.633 1.00 1.10 H new ATOM 0 HD2 HIS X 341 -0.542 0.110 4.605 1.00 4.15 H new ATOM 0 HE1 HIS X 341 3.266 -1.024 3.119 1.00 14.20 H new ATOM 479 N PRO X 342 -3.348 -1.592 -0.736 1.00 14.14 N ATOM 480 CA PRO X 342 -4.684 -1.392 -1.379 1.00 0.44 C ATOM 481 C PRO X 342 -5.881 -1.468 -0.390 1.00 3.13 C ATOM 482 O PRO X 342 -6.847 -0.711 -0.519 1.00 53.25 O ATOM 483 CB PRO X 342 -4.744 -2.520 -2.460 1.00 1.03 C ATOM 484 CG PRO X 342 -3.707 -3.524 -2.038 1.00 51.23 C ATOM 485 CD PRO X 342 -2.602 -2.710 -1.392 1.00 24.40 C ATOM 0 HA PRO X 342 -4.778 -0.389 -1.795 1.00 0.44 H new ATOM 0 HB2 PRO X 342 -5.735 -2.972 -2.504 1.00 1.03 H new ATOM 0 HB3 PRO X 342 -4.529 -2.126 -3.453 1.00 1.03 H new ATOM 0 HG2 PRO X 342 -4.123 -4.248 -1.338 1.00 51.23 H new ATOM 0 HG3 PRO X 342 -3.333 -4.086 -2.893 1.00 51.23 H new ATOM 0 HD2 PRO X 342 -2.038 -3.298 -0.668 1.00 24.40 H new ATOM 0 HD3 PRO X 342 -1.888 -2.341 -2.129 1.00 24.40 H new