USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, rem=0, adj=7 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 321 LYS NZ :NH3+ 175:sc= 0.544 (180deg=-0.229) USER MOD Set 1.2: X 322 ASN : amide:sc= -1.09 K(o=-0.54,f=-9!) USER MOD Set 2.1: X 320 CYS SG : rot 130:sc= -2.86! USER MOD Set 2.2: X 331 CYS SG : rot 53:sc= 0.519! USER MOD Set 2.3: X 337 CYS SG : rot 164:sc= 0.0741 USER MOD Set 2.4: X 341 HIS :FLIP no HD1:sc= -3.52! C(o=-7.9!,f=-5.8!) USER MOD Single : X 318 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 328 THR OG1 : rot 180:sc= 0 USER MOD Single : X 333 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 110 N LYS X 318 -0.777 2.787 -5.530 1.00 52.32 N ATOM 111 CA LYS X 318 0.595 2.218 -5.611 1.00 14.22 C ATOM 112 C LYS X 318 0.721 0.969 -4.716 1.00 61.43 C ATOM 113 O LYS X 318 1.354 1.012 -3.655 1.00 74.12 O ATOM 114 CB LYS X 318 1.651 3.308 -5.220 1.00 43.24 C ATOM 115 CG LYS X 318 1.591 4.637 -6.029 1.00 51.23 C ATOM 116 CD LYS X 318 1.868 4.482 -7.555 1.00 33.32 C ATOM 117 CE LYS X 318 0.619 4.138 -8.394 1.00 45.52 C ATOM 118 NZ LYS X 318 0.962 3.795 -9.795 1.00 3.40 N ATOM 0 HA LYS X 318 0.789 1.907 -6.638 1.00 14.22 H new ATOM 0 HB2 LYS X 318 1.527 3.543 -4.163 1.00 43.24 H new ATOM 0 HB3 LYS X 318 2.646 2.879 -5.336 1.00 43.24 H new ATOM 0 HG2 LYS X 318 0.606 5.084 -5.896 1.00 51.23 H new ATOM 0 HG3 LYS X 318 2.317 5.335 -5.611 1.00 51.23 H new ATOM 0 HD2 LYS X 318 2.300 5.410 -7.930 1.00 33.32 H new ATOM 0 HD3 LYS X 318 2.615 3.702 -7.700 1.00 33.32 H new ATOM 0 HE2 LYS X 318 0.094 3.300 -7.935 1.00 45.52 H new ATOM 0 HE3 LYS X 318 -0.066 4.986 -8.387 1.00 45.52 H new ATOM 0 HZ1 LYS X 318 0.093 3.571 -10.320 1.00 3.40 H new ATOM 0 HZ2 LYS X 318 1.439 4.603 -10.243 1.00 3.40 H new ATOM 0 HZ3 LYS X 318 1.595 2.970 -9.805 1.00 3.40 H new ATOM 132 N LEU X 319 0.081 -0.125 -5.165 1.00 52.45 N ATOM 133 CA LEU X 319 -0.016 -1.393 -4.417 1.00 44.11 C ATOM 134 C LEU X 319 1.372 -1.994 -4.113 1.00 64.21 C ATOM 135 O LEU X 319 2.293 -1.921 -4.943 1.00 54.01 O ATOM 136 CB LEU X 319 -0.891 -2.438 -5.180 1.00 33.14 C ATOM 137 CG LEU X 319 -0.311 -3.057 -6.505 1.00 54.15 C ATOM 138 CD1 LEU X 319 -1.162 -4.250 -6.982 1.00 23.12 C ATOM 139 CD2 LEU X 319 -0.187 -2.009 -7.635 1.00 12.40 C ATOM 0 H LEU X 319 -0.390 -0.155 -6.069 1.00 52.45 H new ATOM 0 HA LEU X 319 -0.498 -1.156 -3.468 1.00 44.11 H new ATOM 0 HB2 LEU X 319 -1.107 -3.258 -4.495 1.00 33.14 H new ATOM 0 HB3 LEU X 319 -1.843 -1.965 -5.421 1.00 33.14 H new ATOM 0 HG LEU X 319 0.692 -3.412 -6.269 1.00 54.15 H new ATOM 0 HD11 LEU X 319 -0.737 -4.657 -7.899 1.00 23.12 H new ATOM 0 HD12 LEU X 319 -1.170 -5.022 -6.212 1.00 23.12 H new ATOM 0 HD13 LEU X 319 -2.182 -3.916 -7.172 1.00 23.12 H new ATOM 0 HD21 LEU X 319 0.218 -2.484 -8.529 1.00 12.40 H new ATOM 0 HD22 LEU X 319 -1.171 -1.596 -7.857 1.00 12.40 H new ATOM 0 HD23 LEU X 319 0.480 -1.208 -7.316 1.00 12.40 H new ATOM 151 N CYS X 320 1.515 -2.561 -2.911 1.00 74.44 N ATOM 152 CA CYS X 320 2.746 -3.222 -2.490 1.00 41.43 C ATOM 153 C CYS X 320 2.838 -4.644 -3.061 1.00 0.10 C ATOM 154 O CYS X 320 1.873 -5.416 -3.011 1.00 21.21 O ATOM 155 CB CYS X 320 2.848 -3.233 -0.956 1.00 22.52 C ATOM 156 SG CYS X 320 3.131 -1.586 -0.243 1.00 60.24 S ATOM 0 H CYS X 320 0.779 -2.573 -2.205 1.00 74.44 H new ATOM 0 HA CYS X 320 3.589 -2.657 -2.887 1.00 41.43 H new ATOM 0 HB2 CYS X 320 1.930 -3.648 -0.541 1.00 22.52 H new ATOM 0 HB3 CYS X 320 3.661 -3.895 -0.658 1.00 22.52 H new ATOM 0 HG CYS X 320 2.270 -1.370 0.706 1.00 60.24 H new ATOM 161 N LYS X 321 4.027 -4.949 -3.606 1.00 61.45 N ATOM 162 CA LYS X 321 4.405 -6.285 -4.103 1.00 24.43 C ATOM 163 C LYS X 321 4.426 -7.314 -2.949 1.00 24.32 C ATOM 164 O LYS X 321 4.226 -8.512 -3.166 1.00 2.01 O ATOM 165 CB LYS X 321 5.793 -6.208 -4.789 1.00 22.41 C ATOM 166 CG LYS X 321 6.899 -5.633 -3.882 1.00 32.21 C ATOM 167 CD LYS X 321 8.296 -5.669 -4.520 1.00 24.21 C ATOM 168 CE LYS X 321 9.364 -5.090 -3.585 1.00 14.43 C ATOM 169 NZ LYS X 321 9.413 -5.797 -2.270 1.00 2.03 N ATOM 0 H LYS X 321 4.770 -4.259 -3.716 1.00 61.45 H new ATOM 0 HA LYS X 321 3.664 -6.615 -4.831 1.00 24.43 H new ATOM 0 HB2 LYS X 321 6.084 -7.207 -5.114 1.00 22.41 H new ATOM 0 HB3 LYS X 321 5.713 -5.592 -5.685 1.00 22.41 H new ATOM 0 HG2 LYS X 321 6.651 -4.602 -3.629 1.00 32.21 H new ATOM 0 HG3 LYS X 321 6.920 -6.195 -2.948 1.00 32.21 H new ATOM 0 HD2 LYS X 321 8.554 -6.697 -4.773 1.00 24.21 H new ATOM 0 HD3 LYS X 321 8.284 -5.104 -5.452 1.00 24.21 H new ATOM 0 HE2 LYS X 321 10.339 -5.156 -4.067 1.00 14.43 H new ATOM 0 HE3 LYS X 321 9.162 -4.032 -3.418 1.00 14.43 H new ATOM 0 HZ1 LYS X 321 10.204 -5.427 -1.706 1.00 2.03 H new ATOM 0 HZ2 LYS X 321 8.521 -5.641 -1.759 1.00 2.03 H new ATOM 0 HZ3 LYS X 321 9.548 -6.816 -2.429 1.00 2.03 H new ATOM 183 N ASN X 322 4.664 -6.814 -1.720 1.00 11.13 N ATOM 184 CA ASN X 322 4.606 -7.616 -0.485 1.00 33.21 C ATOM 185 C ASN X 322 3.164 -8.094 -0.249 1.00 23.53 C ATOM 186 O ASN X 322 2.923 -9.243 0.107 1.00 54.12 O ATOM 187 CB ASN X 322 5.116 -6.782 0.725 1.00 24.33 C ATOM 188 CG ASN X 322 6.573 -6.307 0.587 1.00 40.13 C ATOM 189 OD1 ASN X 322 7.061 -6.013 -0.507 1.00 62.33 O ATOM 190 ND2 ASN X 322 7.282 -6.234 1.699 1.00 42.42 N ATOM 0 H ASN X 322 4.903 -5.836 -1.557 1.00 11.13 H new ATOM 0 HA ASN X 322 5.252 -8.487 -0.591 1.00 33.21 H new ATOM 0 HB2 ASN X 322 4.471 -5.912 0.851 1.00 24.33 H new ATOM 0 HB3 ASN X 322 5.024 -7.381 1.631 1.00 24.33 H new ATOM 0 HD21 ASN X 322 8.255 -5.929 1.665 1.00 42.42 H new ATOM 0 HD22 ASN X 322 6.857 -6.482 2.592 1.00 42.42 H new ATOM 197 N PHE X 323 2.210 -7.190 -0.514 1.00 43.23 N ATOM 198 CA PHE X 323 0.761 -7.441 -0.367 1.00 13.13 C ATOM 199 C PHE X 323 0.149 -8.041 -1.653 1.00 11.23 C ATOM 200 O PHE X 323 -1.073 -8.192 -1.743 1.00 64.41 O ATOM 201 CB PHE X 323 0.044 -6.117 0.014 1.00 2.41 C ATOM 202 CG PHE X 323 0.260 -5.650 1.463 1.00 22.32 C ATOM 203 CD1 PHE X 323 -0.816 -5.538 2.347 1.00 61.13 C ATOM 204 CD2 PHE X 323 1.528 -5.334 1.940 1.00 24.52 C ATOM 205 CE1 PHE X 323 -0.630 -5.127 3.651 1.00 34.41 C ATOM 206 CE2 PHE X 323 1.711 -4.921 3.244 1.00 0.24 C ATOM 207 CZ PHE X 323 0.634 -4.819 4.101 1.00 3.11 C ATOM 0 H PHE X 323 2.422 -6.248 -0.842 1.00 43.23 H new ATOM 0 HA PHE X 323 0.619 -8.174 0.427 1.00 13.13 H new ATOM 0 HB2 PHE X 323 0.386 -5.331 -0.659 1.00 2.41 H new ATOM 0 HB3 PHE X 323 -1.026 -6.240 -0.156 1.00 2.41 H new ATOM 0 HD1 PHE X 323 -1.812 -5.777 2.003 1.00 61.13 H new ATOM 0 HD2 PHE X 323 2.380 -5.413 1.281 1.00 24.52 H new ATOM 0 HE1 PHE X 323 -1.476 -5.047 4.318 1.00 34.41 H new ATOM 0 HE2 PHE X 323 2.702 -4.676 3.596 1.00 0.24 H new ATOM 0 HZ PHE X 323 0.782 -4.499 5.122 1.00 3.11 H new ATOM 217 N ALA X 324 0.999 -8.350 -2.645 1.00 61.52 N ATOM 218 CA ALA X 324 0.607 -9.098 -3.857 1.00 52.34 C ATOM 219 C ALA X 324 0.740 -10.608 -3.597 1.00 3.52 C ATOM 220 O ALA X 324 1.494 -11.008 -2.703 1.00 41.33 O ATOM 221 CB ALA X 324 1.477 -8.655 -5.045 1.00 1.02 C ATOM 0 H ALA X 324 1.985 -8.088 -2.632 1.00 61.52 H new ATOM 0 HA ALA X 324 -0.433 -8.886 -4.103 1.00 52.34 H new ATOM 0 HB1 ALA X 324 1.184 -9.209 -5.937 1.00 1.02 H new ATOM 0 HB2 ALA X 324 1.339 -7.588 -5.219 1.00 1.02 H new ATOM 0 HB3 ALA X 324 2.525 -8.853 -4.822 1.00 1.02 H new ATOM 227 N ARG X 325 0.004 -11.439 -4.373 1.00 62.31 N ATOM 228 CA ARG X 325 0.009 -12.907 -4.193 1.00 51.02 C ATOM 229 C ARG X 325 1.393 -13.487 -4.542 1.00 40.43 C ATOM 230 O ARG X 325 1.870 -13.339 -5.671 1.00 11.44 O ATOM 231 CB ARG X 325 -1.096 -13.580 -5.040 1.00 60.22 C ATOM 232 CG ARG X 325 -1.323 -15.078 -4.722 1.00 41.54 C ATOM 233 CD ARG X 325 -2.520 -15.669 -5.488 1.00 5.13 C ATOM 234 NE ARG X 325 -3.780 -14.951 -5.200 1.00 72.25 N ATOM 235 CZ ARG X 325 -5.016 -15.478 -5.270 1.00 21.33 C ATOM 236 NH1 ARG X 325 -5.211 -16.748 -5.620 1.00 0.12 N ATOM 237 NH2 ARG X 325 -6.064 -14.712 -4.991 1.00 63.32 N ATOM 0 H ARG X 325 -0.600 -11.116 -5.129 1.00 62.31 H new ATOM 0 HA ARG X 325 -0.202 -13.119 -3.145 1.00 51.02 H new ATOM 0 HB2 ARG X 325 -2.032 -13.043 -4.887 1.00 60.22 H new ATOM 0 HB3 ARG X 325 -0.840 -13.480 -6.095 1.00 60.22 H new ATOM 0 HG2 ARG X 325 -0.423 -15.640 -4.972 1.00 41.54 H new ATOM 0 HG3 ARG X 325 -1.486 -15.198 -3.651 1.00 41.54 H new ATOM 0 HD2 ARG X 325 -2.319 -15.630 -6.559 1.00 5.13 H new ATOM 0 HD3 ARG X 325 -2.635 -16.720 -5.223 1.00 5.13 H new ATOM 0 HE ARG X 325 -3.706 -13.972 -4.924 1.00 72.25 H new ATOM 0 HH11 ARG X 325 -4.414 -17.344 -5.842 1.00 0.12 H new ATOM 0 HH12 ARG X 325 -6.158 -17.125 -5.666 1.00 0.12 H new ATOM 0 HH21 ARG X 325 -5.927 -13.736 -4.727 1.00 63.32 H new ATOM 0 HH22 ARG X 325 -7.006 -15.099 -5.040 1.00 63.32 H new ATOM 251 N GLY X 326 2.013 -14.164 -3.564 1.00 23.35 N ATOM 252 CA GLY X 326 3.407 -14.614 -3.658 1.00 31.14 C ATOM 253 C GLY X 326 4.311 -13.872 -2.688 1.00 25.12 C ATOM 254 O GLY X 326 5.435 -14.308 -2.428 1.00 22.34 O ATOM 0 H GLY X 326 1.560 -14.414 -2.685 1.00 23.35 H new ATOM 0 HA2 GLY X 326 3.457 -15.684 -3.455 1.00 31.14 H new ATOM 0 HA3 GLY X 326 3.768 -14.466 -4.676 1.00 31.14 H new ATOM 258 N GLY X 327 3.811 -12.739 -2.152 1.00 24.21 N ATOM 259 CA GLY X 327 4.514 -11.965 -1.123 1.00 41.21 C ATOM 260 C GLY X 327 4.202 -12.470 0.283 1.00 0.32 C ATOM 261 O GLY X 327 3.476 -13.451 0.454 1.00 73.31 O ATOM 0 H GLY X 327 2.912 -12.341 -2.423 1.00 24.21 H new ATOM 0 HA2 GLY X 327 5.588 -12.020 -1.298 1.00 41.21 H new ATOM 0 HA3 GLY X 327 4.232 -10.915 -1.202 1.00 41.21 H new ATOM 265 N THR X 328 4.755 -11.792 1.294 1.00 74.45 N ATOM 266 CA THR X 328 4.609 -12.185 2.717 1.00 52.02 C ATOM 267 C THR X 328 3.359 -11.528 3.359 1.00 34.32 C ATOM 268 O THR X 328 2.942 -11.884 4.472 1.00 44.13 O ATOM 269 CB THR X 328 5.909 -11.812 3.511 1.00 65.34 C ATOM 270 OG1 THR X 328 7.063 -12.135 2.713 1.00 51.24 O ATOM 271 CG2 THR X 328 6.022 -12.565 4.854 1.00 24.43 C ATOM 0 H THR X 328 5.319 -10.953 1.158 1.00 74.45 H new ATOM 0 HA THR X 328 4.467 -13.265 2.763 1.00 52.02 H new ATOM 0 HB THR X 328 5.858 -10.745 3.725 1.00 65.34 H new ATOM 0 HG1 THR X 328 7.877 -11.901 3.206 1.00 51.24 H new ATOM 0 HG21 THR X 328 6.940 -12.269 5.361 1.00 24.43 H new ATOM 0 HG22 THR X 328 5.165 -12.320 5.482 1.00 24.43 H new ATOM 0 HG23 THR X 328 6.040 -13.639 4.669 1.00 24.43 H new ATOM 279 N GLY X 329 2.785 -10.548 2.633 1.00 42.43 N ATOM 280 CA GLY X 329 1.575 -9.823 3.046 1.00 12.44 C ATOM 281 C GLY X 329 1.840 -8.682 4.016 1.00 3.30 C ATOM 282 O GLY X 329 0.925 -7.927 4.332 1.00 41.43 O ATOM 0 H GLY X 329 3.155 -10.237 1.735 1.00 42.43 H new ATOM 0 HA2 GLY X 329 1.081 -9.425 2.159 1.00 12.44 H new ATOM 0 HA3 GLY X 329 0.882 -10.526 3.508 1.00 12.44 H new ATOM 286 N PHE X 330 3.081 -8.584 4.523 1.00 64.43 N ATOM 287 CA PHE X 330 3.545 -7.465 5.366 1.00 60.34 C ATOM 288 C PHE X 330 4.703 -6.733 4.664 1.00 52.13 C ATOM 289 O PHE X 330 5.567 -7.384 4.060 1.00 51.01 O ATOM 290 CB PHE X 330 3.981 -8.002 6.755 1.00 24.40 C ATOM 291 CG PHE X 330 4.520 -6.953 7.732 1.00 20.54 C ATOM 292 CD1 PHE X 330 3.711 -5.903 8.173 1.00 13.34 C ATOM 293 CD2 PHE X 330 5.829 -7.026 8.223 1.00 12.42 C ATOM 294 CE1 PHE X 330 4.195 -4.966 9.067 1.00 71.43 C ATOM 295 CE2 PHE X 330 6.309 -6.087 9.113 1.00 12.45 C ATOM 296 CZ PHE X 330 5.493 -5.055 9.536 1.00 14.02 C ATOM 0 H PHE X 330 3.800 -9.288 4.358 1.00 64.43 H new ATOM 0 HA PHE X 330 2.732 -6.754 5.515 1.00 60.34 H new ATOM 0 HB2 PHE X 330 3.127 -8.498 7.217 1.00 24.40 H new ATOM 0 HB3 PHE X 330 4.748 -8.762 6.606 1.00 24.40 H new ATOM 0 HD1 PHE X 330 2.696 -5.822 7.812 1.00 13.34 H new ATOM 0 HD2 PHE X 330 6.474 -7.830 7.900 1.00 12.42 H new ATOM 0 HE1 PHE X 330 3.557 -4.161 9.401 1.00 71.43 H new ATOM 0 HE2 PHE X 330 7.323 -6.159 9.479 1.00 12.45 H new ATOM 0 HZ PHE X 330 5.868 -4.319 10.232 1.00 14.02 H new ATOM 306 N CYS X 331 4.710 -5.390 4.732 1.00 15.04 N ATOM 307 CA CYS X 331 5.874 -4.567 4.360 1.00 3.22 C ATOM 308 C CYS X 331 6.727 -4.321 5.623 1.00 1.03 C ATOM 309 O CYS X 331 6.161 -3.976 6.649 1.00 52.24 O ATOM 310 CB CYS X 331 5.405 -3.240 3.748 1.00 40.12 C ATOM 311 SG CYS X 331 4.511 -3.445 2.183 1.00 41.23 S ATOM 0 H CYS X 331 3.908 -4.844 5.047 1.00 15.04 H new ATOM 0 HA CYS X 331 6.477 -5.084 3.614 1.00 3.22 H new ATOM 0 HB2 CYS X 331 4.760 -2.727 4.462 1.00 40.12 H new ATOM 0 HB3 CYS X 331 6.271 -2.599 3.582 1.00 40.12 H new ATOM 0 HG CYS X 331 3.548 -4.303 2.343 1.00 41.23 H new ATOM 316 N PRO X 332 8.092 -4.465 5.560 1.00 60.21 N ATOM 317 CA PRO X 332 8.982 -4.428 6.761 1.00 40.42 C ATOM 318 C PRO X 332 8.878 -3.130 7.602 1.00 65.51 C ATOM 319 O PRO X 332 9.174 -3.142 8.800 1.00 3.44 O ATOM 320 CB PRO X 332 10.404 -4.612 6.158 1.00 60.13 C ATOM 321 CG PRO X 332 10.267 -4.238 4.711 1.00 62.31 C ATOM 322 CD PRO X 332 8.883 -4.694 4.322 1.00 23.20 C ATOM 0 HA PRO X 332 8.703 -5.198 7.480 1.00 40.42 H new ATOM 0 HB2 PRO X 332 11.131 -3.976 6.662 1.00 60.13 H new ATOM 0 HB3 PRO X 332 10.749 -5.640 6.268 1.00 60.13 H new ATOM 0 HG2 PRO X 332 10.384 -3.164 4.568 1.00 62.31 H new ATOM 0 HG3 PRO X 332 11.029 -4.725 4.103 1.00 62.31 H new ATOM 0 HD2 PRO X 332 8.491 -4.121 3.482 1.00 23.20 H new ATOM 0 HD3 PRO X 332 8.873 -5.743 4.025 1.00 23.20 H new ATOM 330 N TYR X 333 8.454 -2.027 6.958 1.00 23.43 N ATOM 331 CA TYR X 333 8.328 -0.696 7.602 1.00 4.35 C ATOM 332 C TYR X 333 6.943 -0.496 8.256 1.00 12.03 C ATOM 333 O TYR X 333 6.727 0.490 8.977 1.00 20.54 O ATOM 334 CB TYR X 333 8.579 0.412 6.551 1.00 12.04 C ATOM 335 CG TYR X 333 9.992 0.403 5.954 1.00 54.11 C ATOM 336 CD1 TYR X 333 11.013 1.173 6.515 1.00 25.25 C ATOM 337 CD2 TYR X 333 10.304 -0.375 4.836 1.00 63.51 C ATOM 338 CE1 TYR X 333 12.288 1.163 5.987 1.00 55.41 C ATOM 339 CE2 TYR X 333 11.579 -0.384 4.304 1.00 54.21 C ATOM 340 CZ TYR X 333 12.567 0.385 4.882 1.00 2.41 C ATOM 341 OH TYR X 333 13.847 0.363 4.365 1.00 24.31 O ATOM 0 H TYR X 333 8.187 -2.028 5.974 1.00 23.43 H new ATOM 0 HA TYR X 333 9.074 -0.637 8.394 1.00 4.35 H new ATOM 0 HB2 TYR X 333 7.855 0.302 5.744 1.00 12.04 H new ATOM 0 HB3 TYR X 333 8.398 1.383 7.012 1.00 12.04 H new ATOM 0 HD1 TYR X 333 10.801 1.787 7.378 1.00 25.25 H new ATOM 0 HD2 TYR X 333 9.535 -0.980 4.380 1.00 63.51 H new ATOM 0 HE1 TYR X 333 13.065 1.762 6.437 1.00 55.41 H new ATOM 0 HE2 TYR X 333 11.801 -0.991 3.439 1.00 54.21 H new ATOM 0 HH TYR X 333 13.876 -0.235 3.589 1.00 24.31 H new ATOM 351 N GLY X 334 6.018 -1.434 8.007 1.00 74.52 N ATOM 352 CA GLY X 334 4.637 -1.315 8.461 1.00 55.33 C ATOM 353 C GLY X 334 3.863 -0.285 7.649 1.00 53.34 C ATOM 354 O GLY X 334 3.875 -0.336 6.414 1.00 22.43 O ATOM 0 H GLY X 334 6.211 -2.290 7.487 1.00 74.52 H new ATOM 0 HA2 GLY X 334 4.144 -2.284 8.384 1.00 55.33 H new ATOM 0 HA3 GLY X 334 4.623 -1.033 9.514 1.00 55.33 H new ATOM 358 N LEU X 335 3.221 0.668 8.347 1.00 12.54 N ATOM 359 CA LEU X 335 2.459 1.771 7.719 1.00 4.42 C ATOM 360 C LEU X 335 3.427 2.839 7.140 1.00 43.42 C ATOM 361 O LEU X 335 3.052 3.617 6.262 1.00 35.31 O ATOM 362 CB LEU X 335 1.483 2.406 8.755 1.00 14.14 C ATOM 363 CG LEU X 335 0.426 3.413 8.188 1.00 3.33 C ATOM 364 CD1 LEU X 335 -0.572 2.707 7.238 1.00 71.21 C ATOM 365 CD2 LEU X 335 -0.311 4.140 9.331 1.00 75.42 C ATOM 0 H LEU X 335 3.214 0.698 9.367 1.00 12.54 H new ATOM 0 HA LEU X 335 1.870 1.368 6.895 1.00 4.42 H new ATOM 0 HB2 LEU X 335 0.951 1.601 9.261 1.00 14.14 H new ATOM 0 HB3 LEU X 335 2.075 2.922 9.511 1.00 14.14 H new ATOM 0 HG LEU X 335 0.960 4.162 7.604 1.00 3.33 H new ATOM 0 HD11 LEU X 335 -1.292 3.434 6.862 1.00 71.21 H new ATOM 0 HD12 LEU X 335 -0.029 2.268 6.401 1.00 71.21 H new ATOM 0 HD13 LEU X 335 -1.098 1.922 7.781 1.00 71.21 H new ATOM 0 HD21 LEU X 335 -1.039 4.834 8.911 1.00 75.42 H new ATOM 0 HD22 LEU X 335 -0.824 3.409 9.956 1.00 75.42 H new ATOM 0 HD23 LEU X 335 0.409 4.692 9.935 1.00 75.42 H new ATOM 377 N ARG X 336 4.690 2.833 7.625 1.00 4.41 N ATOM 378 CA ARG X 336 5.767 3.744 7.153 1.00 64.22 C ATOM 379 C ARG X 336 6.328 3.325 5.769 1.00 0.30 C ATOM 380 O ARG X 336 7.266 3.954 5.265 1.00 52.02 O ATOM 381 CB ARG X 336 6.925 3.774 8.195 1.00 23.12 C ATOM 382 CG ARG X 336 6.546 4.339 9.585 1.00 61.43 C ATOM 383 CD ARG X 336 7.644 4.085 10.641 1.00 71.53 C ATOM 384 NE ARG X 336 7.893 2.635 10.821 1.00 3.12 N ATOM 385 CZ ARG X 336 9.071 2.006 10.628 1.00 13.22 C ATOM 386 NH1 ARG X 336 10.157 2.674 10.241 1.00 62.11 N ATOM 387 NH2 ARG X 336 9.149 0.698 10.815 1.00 61.12 N ATOM 0 H ARG X 336 4.996 2.194 8.359 1.00 4.41 H new ATOM 0 HA ARG X 336 5.329 4.736 7.045 1.00 64.22 H new ATOM 0 HB2 ARG X 336 7.303 2.760 8.324 1.00 23.12 H new ATOM 0 HB3 ARG X 336 7.742 4.370 7.789 1.00 23.12 H new ATOM 0 HG2 ARG X 336 6.366 5.411 9.502 1.00 61.43 H new ATOM 0 HG3 ARG X 336 5.613 3.884 9.918 1.00 61.43 H new ATOM 0 HD2 ARG X 336 8.566 4.579 10.336 1.00 71.53 H new ATOM 0 HD3 ARG X 336 7.346 4.526 11.592 1.00 71.53 H new ATOM 0 HE ARG X 336 7.103 2.061 11.117 1.00 3.12 H new ATOM 0 HH11 ARG X 336 10.108 3.681 10.085 1.00 62.11 H new ATOM 0 HH12 ARG X 336 11.038 2.179 10.101 1.00 62.11 H new ATOM 0 HH21 ARG X 336 8.323 0.174 11.103 1.00 61.12 H new ATOM 0 HH22 ARG X 336 10.035 0.214 10.671 1.00 61.12 H new ATOM 401 N CYS X 337 5.774 2.250 5.183 1.00 42.44 N ATOM 402 CA CYS X 337 6.154 1.768 3.848 1.00 2.33 C ATOM 403 C CYS X 337 5.868 2.818 2.755 1.00 43.43 C ATOM 404 O CYS X 337 4.840 3.511 2.802 1.00 20.10 O ATOM 405 CB CYS X 337 5.404 0.466 3.545 1.00 74.14 C ATOM 406 SG CYS X 337 5.594 -0.153 1.838 1.00 15.14 S ATOM 0 H CYS X 337 5.046 1.689 5.626 1.00 42.44 H new ATOM 0 HA CYS X 337 7.228 1.585 3.845 1.00 2.33 H new ATOM 0 HB2 CYS X 337 5.749 -0.304 4.235 1.00 74.14 H new ATOM 0 HB3 CYS X 337 4.343 0.620 3.744 1.00 74.14 H new ATOM 0 HG CYS X 337 5.227 -1.399 1.785 1.00 15.14 H new ATOM 411 N GLU X 338 6.805 2.907 1.794 1.00 34.14 N ATOM 412 CA GLU X 338 6.755 3.839 0.653 1.00 23.31 C ATOM 413 C GLU X 338 5.470 3.649 -0.159 1.00 62.13 C ATOM 414 O GLU X 338 4.712 4.601 -0.392 1.00 13.31 O ATOM 415 CB GLU X 338 7.994 3.604 -0.260 1.00 12.21 C ATOM 416 CG GLU X 338 9.357 3.853 0.424 1.00 24.52 C ATOM 417 CD GLU X 338 9.584 5.329 0.777 1.00 34.20 C ATOM 418 OE1 GLU X 338 9.458 5.716 1.961 1.00 43.34 O ATOM 419 OE2 GLU X 338 9.874 6.122 -0.147 1.00 41.04 O ATOM 0 H GLU X 338 7.638 2.319 1.789 1.00 34.14 H new ATOM 0 HA GLU X 338 6.765 4.859 1.038 1.00 23.31 H new ATOM 0 HB2 GLU X 338 7.969 2.578 -0.626 1.00 12.21 H new ATOM 0 HB3 GLU X 338 7.915 4.255 -1.131 1.00 12.21 H new ATOM 0 HG2 GLU X 338 9.418 3.253 1.332 1.00 24.52 H new ATOM 0 HG3 GLU X 338 10.156 3.515 -0.235 1.00 24.52 H new ATOM 426 N PHE X 339 5.241 2.396 -0.566 1.00 14.42 N ATOM 427 CA PHE X 339 4.087 2.015 -1.380 1.00 1.05 C ATOM 428 C PHE X 339 2.869 1.759 -0.478 1.00 62.15 C ATOM 429 O PHE X 339 2.998 1.180 0.619 1.00 54.23 O ATOM 430 CB PHE X 339 4.435 0.767 -2.228 1.00 31.22 C ATOM 431 CG PHE X 339 5.635 0.974 -3.157 1.00 32.51 C ATOM 432 CD1 PHE X 339 5.503 1.706 -4.340 1.00 12.35 C ATOM 433 CD2 PHE X 339 6.896 0.453 -2.844 1.00 52.03 C ATOM 434 CE1 PHE X 339 6.588 1.905 -5.178 1.00 4.41 C ATOM 435 CE2 PHE X 339 7.977 0.654 -3.684 1.00 32.23 C ATOM 436 CZ PHE X 339 7.823 1.378 -4.848 1.00 22.13 C ATOM 0 H PHE X 339 5.856 1.615 -0.337 1.00 14.42 H new ATOM 0 HA PHE X 339 3.834 2.828 -2.060 1.00 1.05 H new ATOM 0 HB2 PHE X 339 4.642 -0.069 -1.561 1.00 31.22 H new ATOM 0 HB3 PHE X 339 3.567 0.490 -2.826 1.00 31.22 H new ATOM 0 HD1 PHE X 339 4.542 2.122 -4.605 1.00 12.35 H new ATOM 0 HD2 PHE X 339 7.027 -0.114 -1.934 1.00 52.03 H new ATOM 0 HE1 PHE X 339 6.469 2.472 -6.089 1.00 4.41 H new ATOM 0 HE2 PHE X 339 8.943 0.244 -3.428 1.00 32.23 H new ATOM 0 HZ PHE X 339 8.668 1.533 -5.502 1.00 22.13 H new ATOM 446 N VAL X 340 1.701 2.205 -0.948 1.00 51.32 N ATOM 447 CA VAL X 340 0.430 2.091 -0.216 1.00 45.13 C ATOM 448 C VAL X 340 -0.127 0.656 -0.329 1.00 44.32 C ATOM 449 O VAL X 340 0.003 -0.007 -1.365 1.00 2.03 O ATOM 450 CB VAL X 340 -0.614 3.136 -0.749 1.00 45.02 C ATOM 451 CG1 VAL X 340 -0.886 2.930 -2.239 1.00 21.34 C ATOM 452 CG2 VAL X 340 -1.932 3.132 0.060 1.00 64.22 C ATOM 0 H VAL X 340 1.607 2.660 -1.856 1.00 51.32 H new ATOM 0 HA VAL X 340 0.617 2.307 0.836 1.00 45.13 H new ATOM 0 HB VAL X 340 -0.166 4.120 -0.611 1.00 45.02 H new ATOM 0 HG11 VAL X 340 -1.612 3.667 -2.582 1.00 21.34 H new ATOM 0 HG12 VAL X 340 0.042 3.048 -2.798 1.00 21.34 H new ATOM 0 HG13 VAL X 340 -1.282 1.928 -2.401 1.00 21.34 H new ATOM 0 HG21 VAL X 340 -2.615 3.874 -0.354 1.00 64.22 H new ATOM 0 HG22 VAL X 340 -2.391 2.145 0.003 1.00 64.22 H new ATOM 0 HG23 VAL X 340 -1.720 3.375 1.101 1.00 64.22 H new ATOM 462 N HIS X 341 -0.704 0.176 0.761 1.00 2.12 N ATOM 463 CA HIS X 341 -1.211 -1.197 0.871 1.00 2.31 C ATOM 464 C HIS X 341 -2.704 -1.246 0.485 1.00 43.14 C ATOM 465 O HIS X 341 -3.396 -0.246 0.648 1.00 63.54 O ATOM 466 CB HIS X 341 -0.982 -1.698 2.322 1.00 64.31 C ATOM 467 CG HIS X 341 0.371 -1.302 2.850 1.00 52.34 C ATOM 468 ND1 HIS X 341 1.593 -1.588 2.366 1.00 1.10 N flip ATOM 469 CD2 HIS X 341 0.568 -0.444 3.902 1.00 4.15 C flip ATOM 470 CE1 HIS X 341 2.549 -0.904 3.092 1.00 14.20 C flip ATOM 471 NE2 HIS X 341 1.876 -0.222 4.006 1.00 0.33 N flip ATOM 0 H HIS X 341 -0.839 0.729 1.608 1.00 2.12 H new ATOM 0 HA HIS X 341 -0.676 -1.852 0.183 1.00 2.31 H new ATOM 0 HB2 HIS X 341 -1.757 -1.292 2.972 1.00 64.31 H new ATOM 0 HB3 HIS X 341 -1.078 -2.783 2.350 1.00 64.31 H new ATOM 0 HD2 HIS X 341 -0.201 -0.024 4.533 1.00 4.15 H new ATOM 0 HE1 HIS X 341 3.619 -0.922 2.945 1.00 14.20 H new ATOM 0 HE2 HIS X 341 2.304 0.393 4.699 1.00 0.33 H new ATOM 479 N PRO X 342 -3.222 -2.397 -0.045 1.00 14.14 N ATOM 480 CA PRO X 342 -4.688 -2.615 -0.227 1.00 0.44 C ATOM 481 C PRO X 342 -5.481 -2.550 1.102 1.00 3.13 C ATOM 482 O PRO X 342 -6.706 -2.375 1.096 1.00 53.25 O ATOM 483 CB PRO X 342 -4.768 -4.029 -0.862 1.00 1.03 C ATOM 484 CG PRO X 342 -3.446 -4.669 -0.549 1.00 51.23 C ATOM 485 CD PRO X 342 -2.442 -3.543 -0.575 1.00 24.40 C ATOM 0 HA PRO X 342 -5.139 -1.836 -0.842 1.00 0.44 H new ATOM 0 HB2 PRO X 342 -5.594 -4.604 -0.443 1.00 1.03 H new ATOM 0 HB3 PRO X 342 -4.934 -3.970 -1.938 1.00 1.03 H new ATOM 0 HG2 PRO X 342 -3.466 -5.156 0.426 1.00 51.23 H new ATOM 0 HG3 PRO X 342 -3.197 -5.435 -1.283 1.00 51.23 H new ATOM 0 HD2 PRO X 342 -1.572 -3.762 0.045 1.00 24.40 H new ATOM 0 HD3 PRO X 342 -2.075 -3.351 -1.583 1.00 24.40 H new