USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, rem=0, adj=8 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 -149:sc= -0.624 USER MOD Set 1.2: X 322 ASN : amide:sc= -0.0157 K(o=-3.4,f=-6) USER MOD Set 1.3: X 331 CYS SG : rot 93:sc= -0.009! USER MOD Set 1.4: X 337 CYS SG : rot 149:sc= -0.804 USER MOD Set 1.5: X 341 HIS :FLIP no HE2:sc= -1.98 F(o=-7!,f=-3.4) USER MOD Single : X 318 LYS NZ :NH3+ -171:sc= -0.0142 (180deg=-0.101) USER MOD Single : X 321 LYS NZ :NH3+ -168:sc= -0.0426 (180deg=-0.25) USER MOD Single : X 328 THR OG1 : rot 180:sc= 0.0444 USER MOD Single : X 333 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 110 N LYS X 318 -0.107 2.480 -5.850 1.00 52.32 N ATOM 111 CA LYS X 318 0.829 1.409 -6.203 1.00 14.22 C ATOM 112 C LYS X 318 0.799 0.369 -5.085 1.00 61.43 C ATOM 113 O LYS X 318 1.286 0.633 -3.971 1.00 74.12 O ATOM 114 CB LYS X 318 2.272 1.971 -6.398 1.00 43.24 C ATOM 115 CG LYS X 318 2.492 2.748 -7.725 1.00 51.23 C ATOM 116 CD LYS X 318 3.832 3.527 -7.761 1.00 33.32 C ATOM 117 CE LYS X 318 3.880 4.669 -6.725 1.00 45.52 C ATOM 118 NZ LYS X 318 2.809 5.689 -6.941 1.00 3.40 N ATOM 0 HA LYS X 318 0.533 0.953 -7.147 1.00 14.22 H new ATOM 0 HB2 LYS X 318 2.506 2.631 -5.563 1.00 43.24 H new ATOM 0 HB3 LYS X 318 2.979 1.142 -6.357 1.00 43.24 H new ATOM 0 HG2 LYS X 318 2.465 2.046 -8.558 1.00 51.23 H new ATOM 0 HG3 LYS X 318 1.669 3.447 -7.870 1.00 51.23 H new ATOM 0 HD2 LYS X 318 4.655 2.837 -7.574 1.00 33.32 H new ATOM 0 HD3 LYS X 318 3.982 3.939 -8.759 1.00 33.32 H new ATOM 0 HE2 LYS X 318 3.780 4.250 -5.724 1.00 45.52 H new ATOM 0 HE3 LYS X 318 4.854 5.156 -6.772 1.00 45.52 H new ATOM 0 HZ1 LYS X 318 2.977 6.506 -6.320 1.00 3.40 H new ATOM 0 HZ2 LYS X 318 2.821 6.000 -7.933 1.00 3.40 H new ATOM 0 HZ3 LYS X 318 1.882 5.271 -6.721 1.00 3.40 H new ATOM 132 N LEU X 319 0.174 -0.777 -5.386 1.00 52.45 N ATOM 133 CA LEU X 319 0.122 -1.939 -4.497 1.00 44.11 C ATOM 134 C LEU X 319 1.540 -2.459 -4.199 1.00 64.21 C ATOM 135 O LEU X 319 2.386 -2.537 -5.102 1.00 54.01 O ATOM 136 CB LEU X 319 -0.731 -3.060 -5.159 1.00 33.14 C ATOM 137 CG LEU X 319 -0.794 -4.439 -4.419 1.00 54.15 C ATOM 138 CD1 LEU X 319 -1.430 -4.313 -3.023 1.00 23.12 C ATOM 139 CD2 LEU X 319 -1.527 -5.490 -5.274 1.00 12.40 C ATOM 0 H LEU X 319 -0.317 -0.922 -6.268 1.00 52.45 H new ATOM 0 HA LEU X 319 -0.337 -1.642 -3.554 1.00 44.11 H new ATOM 0 HB2 LEU X 319 -1.750 -2.689 -5.270 1.00 33.14 H new ATOM 0 HB3 LEU X 319 -0.343 -3.232 -6.163 1.00 33.14 H new ATOM 0 HG LEU X 319 0.232 -4.777 -4.273 1.00 54.15 H new ATOM 0 HD11 LEU X 319 -1.454 -5.292 -2.544 1.00 23.12 H new ATOM 0 HD12 LEU X 319 -0.841 -3.627 -2.415 1.00 23.12 H new ATOM 0 HD13 LEU X 319 -2.446 -3.931 -3.119 1.00 23.12 H new ATOM 0 HD21 LEU X 319 -1.557 -6.438 -4.738 1.00 12.40 H new ATOM 0 HD22 LEU X 319 -2.544 -5.153 -5.472 1.00 12.40 H new ATOM 0 HD23 LEU X 319 -0.999 -5.624 -6.218 1.00 12.40 H new ATOM 151 N CYS X 320 1.784 -2.779 -2.923 1.00 74.44 N ATOM 152 CA CYS X 320 3.000 -3.464 -2.481 1.00 41.43 C ATOM 153 C CYS X 320 3.016 -4.897 -3.034 1.00 0.10 C ATOM 154 O CYS X 320 1.996 -5.596 -2.961 1.00 21.21 O ATOM 155 CB CYS X 320 3.031 -3.512 -0.939 1.00 22.52 C ATOM 156 SG CYS X 320 2.897 -1.895 -0.137 1.00 60.24 S ATOM 0 H CYS X 320 1.137 -2.567 -2.164 1.00 74.44 H new ATOM 0 HA CYS X 320 3.872 -2.923 -2.849 1.00 41.43 H new ATOM 0 HB2 CYS X 320 2.215 -4.145 -0.591 1.00 22.52 H new ATOM 0 HB3 CYS X 320 3.960 -3.986 -0.621 1.00 22.52 H new ATOM 0 HG CYS X 320 3.548 -1.913 0.988 1.00 60.24 H new ATOM 161 N LYS X 321 4.179 -5.336 -3.560 1.00 61.45 N ATOM 162 CA LYS X 321 4.385 -6.747 -3.951 1.00 24.43 C ATOM 163 C LYS X 321 4.318 -7.667 -2.707 1.00 24.32 C ATOM 164 O LYS X 321 4.089 -8.874 -2.821 1.00 2.01 O ATOM 165 CB LYS X 321 5.739 -6.930 -4.688 1.00 22.41 C ATOM 166 CG LYS X 321 6.987 -6.649 -3.831 1.00 32.21 C ATOM 167 CD LYS X 321 8.302 -6.874 -4.605 1.00 24.21 C ATOM 168 CE LYS X 321 9.531 -6.546 -3.753 1.00 14.43 C ATOM 169 NZ LYS X 321 9.509 -5.147 -3.247 1.00 2.03 N ATOM 0 H LYS X 321 4.987 -4.736 -3.723 1.00 61.45 H new ATOM 0 HA LYS X 321 3.586 -7.028 -4.638 1.00 24.43 H new ATOM 0 HB2 LYS X 321 5.796 -7.952 -5.063 1.00 22.41 H new ATOM 0 HB3 LYS X 321 5.756 -6.270 -5.556 1.00 22.41 H new ATOM 0 HG2 LYS X 321 6.953 -5.620 -3.472 1.00 32.21 H new ATOM 0 HG3 LYS X 321 6.972 -7.294 -2.952 1.00 32.21 H new ATOM 0 HD2 LYS X 321 8.356 -7.911 -4.935 1.00 24.21 H new ATOM 0 HD3 LYS X 321 8.306 -6.254 -5.501 1.00 24.21 H new ATOM 0 HE2 LYS X 321 9.580 -7.235 -2.909 1.00 14.43 H new ATOM 0 HE3 LYS X 321 10.433 -6.702 -4.345 1.00 14.43 H new ATOM 0 HZ1 LYS X 321 10.441 -4.906 -2.853 1.00 2.03 H new ATOM 0 HZ2 LYS X 321 9.285 -4.499 -4.029 1.00 2.03 H new ATOM 0 HZ3 LYS X 321 8.786 -5.057 -2.505 1.00 2.03 H new ATOM 183 N ASN X 322 4.518 -7.048 -1.519 1.00 11.13 N ATOM 184 CA ASN X 322 4.344 -7.709 -0.216 1.00 33.21 C ATOM 185 C ASN X 322 2.871 -8.104 -0.036 1.00 23.53 C ATOM 186 O ASN X 322 2.559 -9.253 0.248 1.00 54.12 O ATOM 187 CB ASN X 322 4.762 -6.743 0.930 1.00 24.33 C ATOM 188 CG ASN X 322 6.167 -6.169 0.735 1.00 40.13 C ATOM 189 OD1 ASN X 322 6.344 -5.160 0.048 1.00 62.33 O ATOM 190 ND2 ASN X 322 7.166 -6.784 1.336 1.00 42.42 N ATOM 0 H ASN X 322 4.806 -6.072 -1.444 1.00 11.13 H new ATOM 0 HA ASN X 322 4.971 -8.600 -0.181 1.00 33.21 H new ATOM 0 HB2 ASN X 322 4.045 -5.925 0.990 1.00 24.33 H new ATOM 0 HB3 ASN X 322 4.720 -7.274 1.881 1.00 24.33 H new ATOM 0 HD21 ASN X 322 8.117 -6.427 1.239 1.00 42.42 H new ATOM 0 HD22 ASN X 322 6.988 -7.617 1.898 1.00 42.42 H new ATOM 197 N PHE X 323 1.975 -7.141 -0.332 1.00 43.23 N ATOM 198 CA PHE X 323 0.509 -7.306 -0.184 1.00 13.13 C ATOM 199 C PHE X 323 -0.119 -7.916 -1.456 1.00 11.23 C ATOM 200 O PHE X 323 -1.341 -8.094 -1.527 1.00 64.41 O ATOM 201 CB PHE X 323 -0.156 -5.943 0.176 1.00 2.41 C ATOM 202 CG PHE X 323 0.064 -5.476 1.626 1.00 22.32 C ATOM 203 CD1 PHE X 323 -1.001 -5.423 2.536 1.00 61.13 C ATOM 204 CD2 PHE X 323 1.327 -5.094 2.084 1.00 24.52 C ATOM 205 CE1 PHE X 323 -0.810 -5.006 3.843 1.00 34.41 C ATOM 206 CE2 PHE X 323 1.515 -4.679 3.395 1.00 0.24 C ATOM 207 CZ PHE X 323 0.447 -4.635 4.271 1.00 3.11 C ATOM 0 H PHE X 323 2.246 -6.222 -0.682 1.00 43.23 H new ATOM 0 HA PHE X 323 0.326 -8.003 0.634 1.00 13.13 H new ATOM 0 HB2 PHE X 323 0.229 -5.178 -0.499 1.00 2.41 H new ATOM 0 HB3 PHE X 323 -1.228 -6.019 -0.007 1.00 2.41 H new ATOM 0 HD1 PHE X 323 -1.990 -5.713 2.212 1.00 61.13 H new ATOM 0 HD2 PHE X 323 2.169 -5.122 1.408 1.00 24.52 H new ATOM 0 HE1 PHE X 323 -1.645 -4.971 4.527 1.00 34.41 H new ATOM 0 HE2 PHE X 323 2.499 -4.389 3.732 1.00 0.24 H new ATOM 0 HZ PHE X 323 0.597 -4.310 5.290 1.00 3.11 H new ATOM 217 N ALA X 324 0.730 -8.221 -2.447 1.00 61.52 N ATOM 218 CA ALA X 324 0.342 -8.971 -3.651 1.00 52.34 C ATOM 219 C ALA X 324 0.456 -10.481 -3.387 1.00 3.52 C ATOM 220 O ALA X 324 1.171 -10.902 -2.467 1.00 41.33 O ATOM 221 CB ALA X 324 1.213 -8.559 -4.851 1.00 1.02 C ATOM 0 H ALA X 324 1.714 -7.952 -2.436 1.00 61.52 H new ATOM 0 HA ALA X 324 -0.695 -8.736 -3.893 1.00 52.34 H new ATOM 0 HB1 ALA X 324 0.910 -9.125 -5.732 1.00 1.02 H new ATOM 0 HB2 ALA X 324 1.087 -7.494 -5.043 1.00 1.02 H new ATOM 0 HB3 ALA X 324 2.260 -8.766 -4.629 1.00 1.02 H new ATOM 227 N ARG X 325 -0.248 -11.284 -4.205 1.00 62.31 N ATOM 228 CA ARG X 325 -0.292 -12.756 -4.059 1.00 51.02 C ATOM 229 C ARG X 325 1.060 -13.367 -4.466 1.00 40.43 C ATOM 230 O ARG X 325 1.515 -13.196 -5.600 1.00 11.44 O ATOM 231 CB ARG X 325 -1.468 -13.374 -4.884 1.00 60.22 C ATOM 232 CG ARG X 325 -2.878 -13.176 -4.263 1.00 41.54 C ATOM 233 CD ARG X 325 -3.349 -11.707 -4.216 1.00 5.13 C ATOM 234 NE ARG X 325 -4.507 -11.511 -3.332 1.00 72.25 N ATOM 235 CZ ARG X 325 -4.933 -10.332 -2.862 1.00 21.33 C ATOM 236 NH1 ARG X 325 -4.312 -9.184 -3.185 1.00 0.12 N ATOM 237 NH2 ARG X 325 -5.966 -10.293 -2.038 1.00 63.32 N ATOM 0 H ARG X 325 -0.803 -10.934 -4.986 1.00 62.31 H new ATOM 0 HA ARG X 325 -0.476 -12.994 -3.011 1.00 51.02 H new ATOM 0 HB2 ARG X 325 -1.462 -12.936 -5.882 1.00 60.22 H new ATOM 0 HB3 ARG X 325 -1.286 -14.442 -5.004 1.00 60.22 H new ATOM 0 HG2 ARG X 325 -3.600 -13.759 -4.835 1.00 41.54 H new ATOM 0 HG3 ARG X 325 -2.876 -13.578 -3.250 1.00 41.54 H new ATOM 0 HD2 ARG X 325 -2.527 -11.077 -3.876 1.00 5.13 H new ATOM 0 HD3 ARG X 325 -3.606 -11.380 -5.223 1.00 5.13 H new ATOM 0 HE ARG X 325 -5.029 -12.342 -3.054 1.00 72.25 H new ATOM 0 HH11 ARG X 325 -3.499 -9.200 -3.800 1.00 0.12 H new ATOM 0 HH12 ARG X 325 -4.654 -8.297 -2.815 1.00 0.12 H new ATOM 0 HH21 ARG X 325 -6.433 -11.158 -1.764 1.00 63.32 H new ATOM 0 HH22 ARG X 325 -6.296 -9.398 -1.676 1.00 63.32 H new ATOM 251 N GLY X 326 1.676 -14.097 -3.523 1.00 23.35 N ATOM 252 CA GLY X 326 3.055 -14.586 -3.662 1.00 31.14 C ATOM 253 C GLY X 326 4.001 -13.900 -2.673 1.00 25.12 C ATOM 254 O GLY X 326 5.090 -14.416 -2.390 1.00 22.34 O ATOM 0 H GLY X 326 1.232 -14.364 -2.644 1.00 23.35 H new ATOM 0 HA2 GLY X 326 3.077 -15.664 -3.499 1.00 31.14 H new ATOM 0 HA3 GLY X 326 3.403 -14.410 -4.680 1.00 31.14 H new ATOM 258 N GLY X 327 3.580 -12.718 -2.169 1.00 24.21 N ATOM 259 CA GLY X 327 4.259 -12.022 -1.069 1.00 41.21 C ATOM 260 C GLY X 327 3.701 -12.454 0.288 1.00 0.32 C ATOM 261 O GLY X 327 2.638 -13.084 0.347 1.00 73.31 O ATOM 0 H GLY X 327 2.758 -12.225 -2.519 1.00 24.21 H new ATOM 0 HA2 GLY X 327 5.328 -12.230 -1.108 1.00 41.21 H new ATOM 0 HA3 GLY X 327 4.140 -10.945 -1.188 1.00 41.21 H new ATOM 265 N THR X 328 4.415 -12.120 1.378 1.00 74.45 N ATOM 266 CA THR X 328 4.042 -12.516 2.759 1.00 52.02 C ATOM 267 C THR X 328 2.818 -11.724 3.274 1.00 34.32 C ATOM 268 O THR X 328 2.063 -12.205 4.128 1.00 44.13 O ATOM 269 CB THR X 328 5.236 -12.292 3.737 1.00 65.34 C ATOM 270 OG1 THR X 328 5.594 -10.894 3.750 1.00 51.24 O ATOM 271 CG2 THR X 328 6.467 -13.140 3.339 1.00 24.43 C ATOM 0 H THR X 328 5.270 -11.566 1.332 1.00 74.45 H new ATOM 0 HA THR X 328 3.784 -13.574 2.725 1.00 52.02 H new ATOM 0 HB THR X 328 4.920 -12.607 4.732 1.00 65.34 H new ATOM 0 HG1 THR X 328 6.343 -10.754 4.366 1.00 51.24 H new ATOM 0 HG21 THR X 328 7.278 -12.957 4.044 1.00 24.43 H new ATOM 0 HG22 THR X 328 6.202 -14.197 3.357 1.00 24.43 H new ATOM 0 HG23 THR X 328 6.790 -12.864 2.335 1.00 24.43 H new ATOM 279 N GLY X 329 2.657 -10.502 2.747 1.00 42.43 N ATOM 280 CA GLY X 329 1.585 -9.590 3.159 1.00 12.44 C ATOM 281 C GLY X 329 2.066 -8.534 4.140 1.00 3.30 C ATOM 282 O GLY X 329 1.302 -7.648 4.518 1.00 41.43 O ATOM 0 H GLY X 329 3.267 -10.120 2.024 1.00 42.43 H new ATOM 0 HA2 GLY X 329 1.170 -9.101 2.278 1.00 12.44 H new ATOM 0 HA3 GLY X 329 0.778 -10.164 3.615 1.00 12.44 H new ATOM 286 N PHE X 330 3.326 -8.654 4.587 1.00 64.43 N ATOM 287 CA PHE X 330 3.940 -7.729 5.553 1.00 60.34 C ATOM 288 C PHE X 330 5.096 -6.962 4.893 1.00 52.13 C ATOM 289 O PHE X 330 6.074 -7.579 4.456 1.00 51.01 O ATOM 290 CB PHE X 330 4.426 -8.527 6.795 1.00 24.40 C ATOM 291 CG PHE X 330 3.330 -9.415 7.388 1.00 20.54 C ATOM 292 CD1 PHE X 330 2.241 -8.852 8.064 1.00 13.34 C ATOM 293 CD2 PHE X 330 3.367 -10.805 7.245 1.00 12.42 C ATOM 294 CE1 PHE X 330 1.236 -9.653 8.578 1.00 71.43 C ATOM 295 CE2 PHE X 330 2.362 -11.599 7.765 1.00 12.45 C ATOM 296 CZ PHE X 330 1.297 -11.023 8.429 1.00 14.02 C ATOM 0 H PHE X 330 3.952 -9.401 4.286 1.00 64.43 H new ATOM 0 HA PHE X 330 3.202 -6.997 5.880 1.00 60.34 H new ATOM 0 HB2 PHE X 330 5.278 -9.146 6.514 1.00 24.40 H new ATOM 0 HB3 PHE X 330 4.776 -7.830 7.556 1.00 24.40 H new ATOM 0 HD1 PHE X 330 2.184 -7.780 8.186 1.00 13.34 H new ATOM 0 HD2 PHE X 330 4.192 -11.265 6.721 1.00 12.42 H new ATOM 0 HE1 PHE X 330 0.402 -9.204 9.097 1.00 71.43 H new ATOM 0 HE2 PHE X 330 2.410 -12.672 7.652 1.00 12.45 H new ATOM 0 HZ PHE X 330 0.512 -11.645 8.832 1.00 14.02 H new ATOM 306 N CYS X 331 4.967 -5.628 4.791 1.00 15.04 N ATOM 307 CA CYS X 331 6.067 -4.754 4.358 1.00 3.22 C ATOM 308 C CYS X 331 7.078 -4.578 5.516 1.00 1.03 C ATOM 309 O CYS X 331 6.645 -4.358 6.654 1.00 52.24 O ATOM 310 CB CYS X 331 5.519 -3.383 3.918 1.00 40.12 C ATOM 311 SG CYS X 331 4.408 -3.461 2.486 1.00 41.23 S ATOM 0 H CYS X 331 4.103 -5.130 5.005 1.00 15.04 H new ATOM 0 HA CYS X 331 6.572 -5.213 3.508 1.00 3.22 H new ATOM 0 HB2 CYS X 331 4.987 -2.930 4.754 1.00 40.12 H new ATOM 0 HB3 CYS X 331 6.357 -2.727 3.680 1.00 40.12 H new ATOM 0 HG CYS X 331 3.178 -3.554 2.896 1.00 41.23 H new ATOM 316 N PRO X 332 8.426 -4.670 5.257 1.00 60.21 N ATOM 317 CA PRO X 332 9.469 -4.498 6.316 1.00 40.42 C ATOM 318 C PRO X 332 9.379 -3.138 7.056 1.00 65.51 C ATOM 319 O PRO X 332 9.769 -3.018 8.226 1.00 3.44 O ATOM 320 CB PRO X 332 10.802 -4.624 5.532 1.00 60.13 C ATOM 321 CG PRO X 332 10.444 -5.419 4.308 1.00 62.31 C ATOM 322 CD PRO X 332 9.043 -4.977 3.935 1.00 23.20 C ATOM 0 HA PRO X 332 9.356 -5.234 7.112 1.00 40.42 H new ATOM 0 HB2 PRO X 332 11.201 -3.645 5.267 1.00 60.13 H new ATOM 0 HB3 PRO X 332 11.565 -5.129 6.124 1.00 60.13 H new ATOM 0 HG2 PRO X 332 11.145 -5.227 3.496 1.00 62.31 H new ATOM 0 HG3 PRO X 332 10.477 -6.489 4.511 1.00 62.31 H new ATOM 0 HD2 PRO X 332 9.055 -4.104 3.283 1.00 23.20 H new ATOM 0 HD3 PRO X 332 8.499 -5.761 3.408 1.00 23.20 H new ATOM 330 N TYR X 333 8.869 -2.125 6.339 1.00 23.43 N ATOM 331 CA TYR X 333 8.665 -0.767 6.870 1.00 4.35 C ATOM 332 C TYR X 333 7.366 -0.672 7.695 1.00 12.03 C ATOM 333 O TYR X 333 7.273 0.147 8.616 1.00 20.54 O ATOM 334 CB TYR X 333 8.628 0.255 5.710 1.00 12.04 C ATOM 335 CG TYR X 333 9.964 0.467 4.999 1.00 54.11 C ATOM 336 CD1 TYR X 333 10.439 -0.451 4.058 1.00 25.25 C ATOM 337 CD2 TYR X 333 10.740 1.601 5.253 1.00 63.51 C ATOM 338 CE1 TYR X 333 11.635 -0.244 3.406 1.00 55.41 C ATOM 339 CE2 TYR X 333 11.938 1.806 4.601 1.00 54.21 C ATOM 340 CZ TYR X 333 12.378 0.880 3.673 1.00 2.41 C ATOM 341 OH TYR X 333 13.568 1.080 3.004 1.00 24.31 O ATOM 0 H TYR X 333 8.584 -2.226 5.365 1.00 23.43 H new ATOM 0 HA TYR X 333 9.501 -0.538 7.531 1.00 4.35 H new ATOM 0 HB2 TYR X 333 7.891 -0.075 4.978 1.00 12.04 H new ATOM 0 HB3 TYR X 333 8.284 1.213 6.100 1.00 12.04 H new ATOM 0 HD1 TYR X 333 9.860 -1.336 3.839 1.00 25.25 H new ATOM 0 HD2 TYR X 333 10.396 2.329 5.972 1.00 63.51 H new ATOM 0 HE1 TYR X 333 11.988 -0.966 2.685 1.00 55.41 H new ATOM 0 HE2 TYR X 333 12.529 2.685 4.814 1.00 54.21 H new ATOM 0 HH TYR X 333 13.974 1.920 3.303 1.00 24.31 H new ATOM 351 N GLY X 334 6.368 -1.508 7.345 1.00 74.52 N ATOM 352 CA GLY X 334 5.070 -1.506 8.017 1.00 55.33 C ATOM 353 C GLY X 334 4.223 -0.302 7.622 1.00 53.34 C ATOM 354 O GLY X 334 3.971 -0.104 6.434 1.00 22.43 O ATOM 0 H GLY X 334 6.446 -2.194 6.595 1.00 74.52 H new ATOM 0 HA2 GLY X 334 4.534 -2.423 7.772 1.00 55.33 H new ATOM 0 HA3 GLY X 334 5.221 -1.504 9.097 1.00 55.33 H new ATOM 358 N LEU X 335 3.800 0.493 8.625 1.00 12.54 N ATOM 359 CA LEU X 335 3.078 1.773 8.413 1.00 4.42 C ATOM 360 C LEU X 335 3.949 2.752 7.596 1.00 43.42 C ATOM 361 O LEU X 335 3.445 3.488 6.748 1.00 35.31 O ATOM 362 CB LEU X 335 2.700 2.416 9.783 1.00 14.14 C ATOM 363 CG LEU X 335 2.021 3.831 9.738 1.00 3.33 C ATOM 364 CD1 LEU X 335 0.625 3.790 9.076 1.00 71.21 C ATOM 365 CD2 LEU X 335 1.962 4.459 11.146 1.00 75.42 C ATOM 0 H LEU X 335 3.948 0.269 9.609 1.00 12.54 H new ATOM 0 HA LEU X 335 2.164 1.565 7.857 1.00 4.42 H new ATOM 0 HB2 LEU X 335 2.029 1.734 10.305 1.00 14.14 H new ATOM 0 HB3 LEU X 335 3.606 2.493 10.384 1.00 14.14 H new ATOM 0 HG LEU X 335 2.644 4.468 9.110 1.00 3.33 H new ATOM 0 HD11 LEU X 335 0.196 4.792 9.069 1.00 71.21 H new ATOM 0 HD12 LEU X 335 0.718 3.428 8.052 1.00 71.21 H new ATOM 0 HD13 LEU X 335 -0.025 3.121 9.640 1.00 71.21 H new ATOM 0 HD21 LEU X 335 1.487 5.439 11.088 1.00 75.42 H new ATOM 0 HD22 LEU X 335 1.384 3.814 11.808 1.00 75.42 H new ATOM 0 HD23 LEU X 335 2.973 4.568 11.538 1.00 75.42 H new ATOM 377 N ARG X 336 5.276 2.684 7.829 1.00 4.41 N ATOM 378 CA ARG X 336 6.276 3.579 7.208 1.00 64.22 C ATOM 379 C ARG X 336 6.541 3.239 5.717 1.00 0.30 C ATOM 380 O ARG X 336 7.416 3.848 5.089 1.00 52.02 O ATOM 381 CB ARG X 336 7.595 3.484 8.017 1.00 23.12 C ATOM 382 CG ARG X 336 7.478 3.901 9.502 1.00 61.43 C ATOM 383 CD ARG X 336 8.787 3.677 10.282 1.00 71.53 C ATOM 384 NE ARG X 336 9.926 4.368 9.653 1.00 3.12 N ATOM 385 CZ ARG X 336 11.219 4.150 9.925 1.00 13.22 C ATOM 386 NH1 ARG X 336 11.600 3.251 10.839 1.00 62.11 N ATOM 387 NH2 ARG X 336 12.139 4.842 9.266 1.00 61.12 N ATOM 0 H ARG X 336 5.689 1.998 8.461 1.00 4.41 H new ATOM 0 HA ARG X 336 5.880 4.594 7.230 1.00 64.22 H new ATOM 0 HB2 ARG X 336 7.960 2.458 7.970 1.00 23.12 H new ATOM 0 HB3 ARG X 336 8.345 4.112 7.536 1.00 23.12 H new ATOM 0 HG2 ARG X 336 7.200 4.953 9.560 1.00 61.43 H new ATOM 0 HG3 ARG X 336 6.676 3.333 9.974 1.00 61.43 H new ATOM 0 HD2 ARG X 336 8.666 4.034 11.305 1.00 71.53 H new ATOM 0 HD3 ARG X 336 8.997 2.609 10.340 1.00 71.53 H new ATOM 0 HE ARG X 336 9.711 5.074 8.949 1.00 3.12 H new ATOM 0 HH11 ARG X 336 10.899 2.712 11.348 1.00 62.11 H new ATOM 0 HH12 ARG X 336 12.592 3.104 11.027 1.00 62.11 H new ATOM 0 HH21 ARG X 336 11.857 5.527 8.565 1.00 61.12 H new ATOM 0 HH22 ARG X 336 13.129 4.689 9.460 1.00 61.12 H new ATOM 401 N CYS X 337 5.807 2.247 5.181 1.00 42.44 N ATOM 402 CA CYS X 337 5.919 1.821 3.781 1.00 2.33 C ATOM 403 C CYS X 337 5.423 2.918 2.822 1.00 43.43 C ATOM 404 O CYS X 337 4.338 3.465 3.016 1.00 20.10 O ATOM 405 CB CYS X 337 5.115 0.527 3.574 1.00 74.14 C ATOM 406 SG CYS X 337 5.086 -0.083 1.861 1.00 15.14 S ATOM 0 H CYS X 337 5.116 1.718 5.713 1.00 42.44 H new ATOM 0 HA CYS X 337 6.970 1.637 3.557 1.00 2.33 H new ATOM 0 HB2 CYS X 337 5.531 -0.250 4.215 1.00 74.14 H new ATOM 0 HB3 CYS X 337 4.090 0.696 3.903 1.00 74.14 H new ATOM 0 HG CYS X 337 5.013 -1.381 1.864 1.00 15.14 H new ATOM 411 N GLU X 338 6.257 3.233 1.812 1.00 34.14 N ATOM 412 CA GLU X 338 5.972 4.259 0.789 1.00 23.31 C ATOM 413 C GLU X 338 4.911 3.768 -0.214 1.00 62.13 C ATOM 414 O GLU X 338 4.059 4.547 -0.653 1.00 13.31 O ATOM 415 CB GLU X 338 7.286 4.660 0.058 1.00 12.21 C ATOM 416 CG GLU X 338 8.017 3.488 -0.626 1.00 24.52 C ATOM 417 CD GLU X 338 9.397 3.860 -1.170 1.00 34.20 C ATOM 418 OE1 GLU X 338 10.401 3.691 -0.447 1.00 43.34 O ATOM 419 OE2 GLU X 338 9.488 4.325 -2.320 1.00 41.04 O ATOM 0 H GLU X 338 7.160 2.776 1.682 1.00 34.14 H new ATOM 0 HA GLU X 338 5.566 5.139 1.287 1.00 23.31 H new ATOM 0 HB2 GLU X 338 7.054 5.415 -0.693 1.00 12.21 H new ATOM 0 HB3 GLU X 338 7.961 5.123 0.778 1.00 12.21 H new ATOM 0 HG2 GLU X 338 8.125 2.672 0.088 1.00 24.52 H new ATOM 0 HG3 GLU X 338 7.401 3.115 -1.445 1.00 24.52 H new ATOM 426 N PHE X 339 4.974 2.464 -0.572 1.00 14.42 N ATOM 427 CA PHE X 339 3.961 1.815 -1.421 1.00 1.05 C ATOM 428 C PHE X 339 2.669 1.667 -0.611 1.00 62.15 C ATOM 429 O PHE X 339 2.682 1.063 0.474 1.00 54.23 O ATOM 430 CB PHE X 339 4.439 0.425 -1.908 1.00 31.22 C ATOM 431 CG PHE X 339 5.651 0.442 -2.836 1.00 32.51 C ATOM 432 CD1 PHE X 339 6.952 0.350 -2.331 1.00 12.35 C ATOM 433 CD2 PHE X 339 5.485 0.535 -4.220 1.00 52.03 C ATOM 434 CE1 PHE X 339 8.042 0.355 -3.180 1.00 4.41 C ATOM 435 CE2 PHE X 339 6.580 0.541 -5.067 1.00 32.23 C ATOM 436 CZ PHE X 339 7.858 0.449 -4.547 1.00 22.13 C ATOM 0 H PHE X 339 5.726 1.840 -0.280 1.00 14.42 H new ATOM 0 HA PHE X 339 3.790 2.432 -2.303 1.00 1.05 H new ATOM 0 HB2 PHE X 339 4.677 -0.185 -1.037 1.00 31.22 H new ATOM 0 HB3 PHE X 339 3.613 -0.065 -2.424 1.00 31.22 H new ATOM 0 HD1 PHE X 339 7.106 0.274 -1.265 1.00 12.35 H new ATOM 0 HD2 PHE X 339 4.490 0.603 -4.634 1.00 52.03 H new ATOM 0 HE1 PHE X 339 9.041 0.285 -2.775 1.00 4.41 H new ATOM 0 HE2 PHE X 339 6.436 0.618 -6.135 1.00 32.23 H new ATOM 0 HZ PHE X 339 8.712 0.451 -5.208 1.00 22.13 H new ATOM 446 N VAL X 340 1.572 2.225 -1.135 1.00 51.32 N ATOM 447 CA VAL X 340 0.295 2.276 -0.415 1.00 45.13 C ATOM 448 C VAL X 340 -0.389 0.900 -0.440 1.00 44.32 C ATOM 449 O VAL X 340 -0.437 0.227 -1.481 1.00 2.03 O ATOM 450 CB VAL X 340 -0.673 3.373 -0.987 1.00 45.02 C ATOM 451 CG1 VAL X 340 -1.979 3.453 -0.159 1.00 21.34 C ATOM 452 CG2 VAL X 340 0.030 4.748 -1.050 1.00 64.22 C ATOM 0 H VAL X 340 1.544 2.650 -2.062 1.00 51.32 H new ATOM 0 HA VAL X 340 0.521 2.550 0.616 1.00 45.13 H new ATOM 0 HB VAL X 340 -0.943 3.085 -2.003 1.00 45.02 H new ATOM 0 HG11 VAL X 340 -2.629 4.221 -0.578 1.00 21.34 H new ATOM 0 HG12 VAL X 340 -2.488 2.490 -0.189 1.00 21.34 H new ATOM 0 HG13 VAL X 340 -1.740 3.705 0.874 1.00 21.34 H new ATOM 0 HG21 VAL X 340 -0.660 5.491 -1.449 1.00 64.22 H new ATOM 0 HG22 VAL X 340 0.342 5.043 -0.048 1.00 64.22 H new ATOM 0 HG23 VAL X 340 0.905 4.680 -1.697 1.00 64.22 H new ATOM 462 N HIS X 341 -0.902 0.507 0.728 1.00 2.12 N ATOM 463 CA HIS X 341 -1.550 -0.790 0.946 1.00 2.31 C ATOM 464 C HIS X 341 -3.020 -0.737 0.471 1.00 43.14 C ATOM 465 O HIS X 341 -3.621 0.343 0.474 1.00 63.54 O ATOM 466 CB HIS X 341 -1.443 -1.158 2.455 1.00 64.31 C ATOM 467 CG HIS X 341 -0.028 -1.147 2.979 1.00 52.34 C ATOM 468 ND1 HIS X 341 1.148 -1.240 2.308 1.00 1.10 N flip ATOM 469 CD2 HIS X 341 0.309 -1.003 4.306 1.00 4.15 C flip ATOM 470 CE1 HIS X 341 2.208 -1.151 3.198 1.00 14.20 C flip ATOM 471 NE2 HIS X 341 1.648 -1.011 4.396 1.00 0.33 N flip ATOM 0 H HIS X 341 -0.879 1.091 1.564 1.00 2.12 H new ATOM 0 HA HIS X 341 -1.050 -1.564 0.364 1.00 2.31 H new ATOM 0 HB2 HIS X 341 -2.042 -0.456 3.035 1.00 64.31 H new ATOM 0 HB3 HIS X 341 -1.872 -2.148 2.611 1.00 64.31 H new ATOM 0 HD1 HIS X 341 1.239 -1.358 1.299 1.00 1.10 H new ATOM 0 HD2 HIS X 341 -0.382 -0.901 5.129 1.00 4.15 H new ATOM 0 HE1 HIS X 341 3.262 -1.188 2.967 1.00 14.20 H new ATOM 479 N PRO X 342 -3.625 -1.897 0.057 1.00 14.14 N ATOM 480 CA PRO X 342 -5.023 -1.934 -0.456 1.00 0.44 C ATOM 481 C PRO X 342 -6.059 -1.729 0.672 1.00 3.13 C ATOM 482 O PRO X 342 -7.235 -1.467 0.404 1.00 53.25 O ATOM 483 CB PRO X 342 -5.121 -3.345 -1.086 1.00 1.03 C ATOM 484 CG PRO X 342 -4.170 -4.180 -0.282 1.00 51.23 C ATOM 485 CD PRO X 342 -3.019 -3.259 0.078 1.00 24.40 C ATOM 0 HA PRO X 342 -5.240 -1.134 -1.164 1.00 0.44 H new ATOM 0 HB2 PRO X 342 -6.137 -3.735 -1.030 1.00 1.03 H new ATOM 0 HB3 PRO X 342 -4.843 -3.330 -2.140 1.00 1.03 H new ATOM 0 HG2 PRO X 342 -4.653 -4.571 0.613 1.00 51.23 H new ATOM 0 HG3 PRO X 342 -3.820 -5.038 -0.856 1.00 51.23 H new ATOM 0 HD2 PRO X 342 -2.609 -3.498 1.059 1.00 24.40 H new ATOM 0 HD3 PRO X 342 -2.202 -3.343 -0.638 1.00 24.40 H new