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 -140:sc= -2.63! USER MOD Set 1.2: X 331 CYS SG : rot 96:sc= 0.548! USER MOD Set 1.3: X 337 CYS SG : rot 152:sc= -1.18! USER MOD Set 1.4: X 341 HIS :FLIP no HE2:sc= -2.37! C(o=-8.3!,f=-5.6!) 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= 0.0595 K(o=0.059,f=-0.79) USER MOD Single : X 328 THR OG1 : rot 180:sc= -0.0105 USER MOD Single : X 333 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 110 N LYS X 318 1.540 3.263 -5.340 1.00 52.32 N ATOM 111 CA LYS X 318 2.324 2.076 -5.713 1.00 14.22 C ATOM 112 C LYS X 318 1.864 0.918 -4.828 1.00 61.43 C ATOM 113 O LYS X 318 2.181 0.896 -3.642 1.00 74.12 O ATOM 114 CB LYS X 318 3.862 2.318 -5.536 1.00 43.24 C ATOM 115 CG LYS X 318 4.549 3.150 -6.646 1.00 51.23 C ATOM 116 CD LYS X 318 4.127 4.633 -6.677 1.00 33.32 C ATOM 117 CE LYS X 318 4.848 5.411 -7.787 1.00 45.52 C ATOM 118 NZ LYS X 318 4.458 6.845 -7.809 1.00 3.40 N ATOM 0 HA LYS X 318 2.160 1.849 -6.766 1.00 14.22 H new ATOM 0 HB2 LYS X 318 4.024 2.819 -4.581 1.00 43.24 H new ATOM 0 HB3 LYS X 318 4.358 1.349 -5.476 1.00 43.24 H new ATOM 0 HG2 LYS X 318 5.629 3.094 -6.511 1.00 51.23 H new ATOM 0 HG3 LYS X 318 4.325 2.700 -7.613 1.00 51.23 H new ATOM 0 HD2 LYS X 318 3.050 4.701 -6.827 1.00 33.32 H new ATOM 0 HD3 LYS X 318 4.344 5.092 -5.712 1.00 33.32 H new ATOM 0 HE2 LYS X 318 5.926 5.331 -7.644 1.00 45.52 H new ATOM 0 HE3 LYS X 318 4.620 4.959 -8.752 1.00 45.52 H new ATOM 0 HZ1 LYS X 318 4.968 7.332 -8.573 1.00 3.40 H new ATOM 0 HZ2 LYS X 318 3.434 6.924 -7.972 1.00 3.40 H new ATOM 0 HZ3 LYS X 318 4.699 7.284 -6.898 1.00 3.40 H new ATOM 132 N LEU X 319 1.081 -0.006 -5.397 1.00 52.45 N ATOM 133 CA LEU X 319 0.604 -1.197 -4.679 1.00 44.11 C ATOM 134 C LEU X 319 1.793 -2.054 -4.188 1.00 64.21 C ATOM 135 O LEU X 319 2.712 -2.351 -4.960 1.00 54.01 O ATOM 136 CB LEU X 319 -0.341 -2.034 -5.588 1.00 33.14 C ATOM 137 CG LEU X 319 -0.852 -3.385 -4.996 1.00 54.15 C ATOM 138 CD1 LEU X 319 -1.559 -3.164 -3.658 1.00 23.12 C ATOM 139 CD2 LEU X 319 -1.764 -4.128 -5.995 1.00 12.40 C ATOM 0 H LEU X 319 0.761 0.049 -6.364 1.00 52.45 H new ATOM 0 HA LEU X 319 0.041 -0.870 -3.805 1.00 44.11 H new ATOM 0 HB2 LEU X 319 -1.207 -1.421 -5.838 1.00 33.14 H new ATOM 0 HB3 LEU X 319 0.181 -2.245 -6.522 1.00 33.14 H new ATOM 0 HG LEU X 319 0.017 -4.018 -4.814 1.00 54.15 H new ATOM 0 HD11 LEU X 319 -1.905 -4.121 -3.267 1.00 23.12 H new ATOM 0 HD12 LEU X 319 -0.864 -2.713 -2.950 1.00 23.12 H new ATOM 0 HD13 LEU X 319 -2.412 -2.501 -3.802 1.00 23.12 H new ATOM 0 HD21 LEU X 319 -2.102 -5.064 -5.552 1.00 12.40 H new ATOM 0 HD22 LEU X 319 -2.627 -3.506 -6.232 1.00 12.40 H new ATOM 0 HD23 LEU X 319 -1.207 -4.339 -6.908 1.00 12.40 H new ATOM 151 N CYS X 320 1.764 -2.409 -2.891 1.00 74.44 N ATOM 152 CA CYS X 320 2.775 -3.265 -2.270 1.00 41.43 C ATOM 153 C CYS X 320 2.753 -4.680 -2.870 1.00 0.10 C ATOM 154 O CYS X 320 1.722 -5.362 -2.848 1.00 21.21 O ATOM 155 CB CYS X 320 2.556 -3.328 -0.750 1.00 22.52 C ATOM 156 SG CYS X 320 2.747 -1.728 0.077 1.00 60.24 S ATOM 0 H CYS X 320 1.033 -2.106 -2.247 1.00 74.44 H new ATOM 0 HA CYS X 320 3.754 -2.830 -2.471 1.00 41.43 H new ATOM 0 HB2 CYS X 320 1.556 -3.713 -0.551 1.00 22.52 H new ATOM 0 HB3 CYS X 320 3.262 -4.037 -0.319 1.00 22.52 H new ATOM 0 HG CYS X 320 3.361 -1.896 1.211 1.00 60.24 H new ATOM 161 N LYS X 321 3.908 -5.086 -3.417 1.00 61.45 N ATOM 162 CA LYS X 321 4.168 -6.456 -3.896 1.00 24.43 C ATOM 163 C LYS X 321 4.095 -7.457 -2.726 1.00 24.32 C ATOM 164 O LYS X 321 3.789 -8.630 -2.921 1.00 2.01 O ATOM 165 CB LYS X 321 5.558 -6.510 -4.574 1.00 22.41 C ATOM 166 CG LYS X 321 6.711 -6.017 -3.669 1.00 32.21 C ATOM 167 CD LYS X 321 8.091 -6.053 -4.358 1.00 24.21 C ATOM 168 CE LYS X 321 9.203 -5.517 -3.449 1.00 14.43 C ATOM 169 NZ LYS X 321 10.540 -5.668 -4.076 1.00 2.03 N ATOM 0 H LYS X 321 4.704 -4.461 -3.542 1.00 61.45 H new ATOM 0 HA LYS X 321 3.406 -6.733 -4.625 1.00 24.43 H new ATOM 0 HB2 LYS X 321 5.763 -7.535 -4.882 1.00 22.41 H new ATOM 0 HB3 LYS X 321 5.534 -5.904 -5.480 1.00 22.41 H new ATOM 0 HG2 LYS X 321 6.500 -4.997 -3.348 1.00 32.21 H new ATOM 0 HG3 LYS X 321 6.746 -6.633 -2.770 1.00 32.21 H new ATOM 0 HD2 LYS X 321 8.324 -7.077 -4.649 1.00 24.21 H new ATOM 0 HD3 LYS X 321 8.055 -5.462 -5.273 1.00 24.21 H new ATOM 0 HE2 LYS X 321 9.020 -4.465 -3.230 1.00 14.43 H new ATOM 0 HE3 LYS X 321 9.184 -6.049 -2.498 1.00 14.43 H new ATOM 0 HZ1 LYS X 321 11.269 -5.295 -3.434 1.00 2.03 H new ATOM 0 HZ2 LYS X 321 10.724 -6.674 -4.262 1.00 2.03 H new ATOM 0 HZ3 LYS X 321 10.565 -5.140 -4.972 1.00 2.03 H new ATOM 183 N ASN X 322 4.375 -6.949 -1.509 1.00 11.13 N ATOM 184 CA ASN X 322 4.217 -7.702 -0.252 1.00 33.21 C ATOM 185 C ASN X 322 2.757 -8.156 -0.103 1.00 23.53 C ATOM 186 O ASN X 322 2.476 -9.327 0.122 1.00 54.12 O ATOM 187 CB ASN X 322 4.605 -6.790 0.947 1.00 24.33 C ATOM 188 CG ASN X 322 6.027 -6.231 0.838 1.00 40.13 C ATOM 189 OD1 ASN X 322 6.264 -5.250 0.127 1.00 62.33 O ATOM 190 ND2 ASN X 322 6.970 -6.810 1.566 1.00 42.42 N ATOM 0 H ASN X 322 4.719 -5.999 -1.372 1.00 11.13 H new ATOM 0 HA ASN X 322 4.866 -8.578 -0.268 1.00 33.21 H new ATOM 0 HB2 ASN X 322 3.899 -5.962 1.010 1.00 24.33 H new ATOM 0 HB3 ASN X 322 4.514 -7.358 1.873 1.00 24.33 H new ATOM 0 HD21 ASN X 322 7.923 -6.446 1.549 1.00 42.42 H new ATOM 0 HD22 ASN X 322 6.743 -7.619 2.144 1.00 42.42 H new ATOM 197 N PHE X 323 1.843 -7.211 -0.367 1.00 43.23 N ATOM 198 CA PHE X 323 0.386 -7.392 -0.198 1.00 13.13 C ATOM 199 C PHE X 323 -0.287 -7.932 -1.474 1.00 11.23 C ATOM 200 O PHE X 323 -1.515 -8.000 -1.539 1.00 64.41 O ATOM 201 CB PHE X 323 -0.259 -6.041 0.228 1.00 2.41 C ATOM 202 CG PHE X 323 -0.047 -5.653 1.696 1.00 22.32 C ATOM 203 CD1 PHE X 323 -1.125 -5.615 2.586 1.00 61.13 C ATOM 204 CD2 PHE X 323 1.215 -5.338 2.186 1.00 24.52 C ATOM 205 CE1 PHE X 323 -0.943 -5.276 3.908 1.00 34.41 C ATOM 206 CE2 PHE X 323 1.395 -4.998 3.512 1.00 0.24 C ATOM 207 CZ PHE X 323 0.318 -4.970 4.373 1.00 3.11 C ATOM 0 H PHE X 323 2.095 -6.284 -0.709 1.00 43.23 H new ATOM 0 HA PHE X 323 0.229 -8.138 0.582 1.00 13.13 H new ATOM 0 HB2 PHE X 323 0.144 -5.249 -0.403 1.00 2.41 H new ATOM 0 HB3 PHE X 323 -1.330 -6.090 0.032 1.00 2.41 H new ATOM 0 HD1 PHE X 323 -2.116 -5.855 2.231 1.00 61.13 H new ATOM 0 HD2 PHE X 323 2.066 -5.359 1.521 1.00 24.52 H new ATOM 0 HE1 PHE X 323 -1.788 -5.250 4.580 1.00 34.41 H new ATOM 0 HE2 PHE X 323 2.382 -4.753 3.876 1.00 0.24 H new ATOM 0 HZ PHE X 323 0.463 -4.709 5.411 1.00 3.11 H new ATOM 217 N ALA X 324 0.519 -8.291 -2.480 1.00 61.52 N ATOM 218 CA ALA X 324 0.045 -8.986 -3.692 1.00 52.34 C ATOM 219 C ALA X 324 0.137 -10.509 -3.481 1.00 3.52 C ATOM 220 O ALA X 324 0.921 -10.969 -2.637 1.00 41.33 O ATOM 221 CB ALA X 324 0.865 -8.542 -4.915 1.00 1.02 C ATOM 0 H ALA X 324 1.523 -8.109 -2.480 1.00 61.52 H new ATOM 0 HA ALA X 324 -0.997 -8.725 -3.878 1.00 52.34 H new ATOM 0 HB1 ALA X 324 0.505 -9.062 -5.803 1.00 1.02 H new ATOM 0 HB2 ALA X 324 0.756 -7.467 -5.055 1.00 1.02 H new ATOM 0 HB3 ALA X 324 1.916 -8.782 -4.755 1.00 1.02 H new ATOM 227 N ARG X 325 -0.668 -11.272 -4.253 1.00 62.31 N ATOM 228 CA ARG X 325 -0.758 -12.745 -4.140 1.00 51.02 C ATOM 229 C ARG X 325 0.625 -13.386 -4.387 1.00 40.43 C ATOM 230 O ARG X 325 1.251 -13.148 -5.421 1.00 11.44 O ATOM 231 CB ARG X 325 -1.834 -13.292 -5.143 1.00 60.22 C ATOM 232 CG ARG X 325 -2.315 -14.763 -4.922 1.00 41.54 C ATOM 233 CD ARG X 325 -1.316 -15.846 -5.392 1.00 5.13 C ATOM 234 NE ARG X 325 -1.769 -17.211 -5.068 1.00 72.25 N ATOM 235 CZ ARG X 325 -1.208 -18.024 -4.152 1.00 21.33 C ATOM 236 NH1 ARG X 325 -0.153 -17.631 -3.434 1.00 0.12 N ATOM 237 NH2 ARG X 325 -1.686 -19.248 -3.989 1.00 63.32 N ATOM 0 H ARG X 325 -1.275 -10.883 -4.974 1.00 62.31 H new ATOM 0 HA ARG X 325 -1.070 -13.012 -3.130 1.00 51.02 H new ATOM 0 HB2 ARG X 325 -2.705 -12.639 -5.097 1.00 60.22 H new ATOM 0 HB3 ARG X 325 -1.429 -13.214 -6.152 1.00 60.22 H new ATOM 0 HG2 ARG X 325 -2.516 -14.910 -3.861 1.00 41.54 H new ATOM 0 HG3 ARG X 325 -3.259 -14.905 -5.448 1.00 41.54 H new ATOM 0 HD2 ARG X 325 -1.173 -15.760 -6.469 1.00 5.13 H new ATOM 0 HD3 ARG X 325 -0.347 -15.668 -4.926 1.00 5.13 H new ATOM 0 HE ARG X 325 -2.575 -17.570 -5.580 1.00 72.25 H new ATOM 0 HH11 ARG X 325 0.242 -16.701 -3.575 1.00 0.12 H new ATOM 0 HH12 ARG X 325 0.258 -18.261 -2.745 1.00 0.12 H new ATOM 0 HH21 ARG X 325 -2.472 -19.568 -4.554 1.00 63.32 H new ATOM 0 HH22 ARG X 325 -1.268 -19.871 -3.298 1.00 63.32 H new ATOM 251 N GLY X 326 1.080 -14.193 -3.417 1.00 23.35 N ATOM 252 CA GLY X 326 2.371 -14.880 -3.495 1.00 31.14 C ATOM 253 C GLY X 326 3.416 -14.259 -2.581 1.00 25.12 C ATOM 254 O GLY X 326 4.434 -14.894 -2.281 1.00 22.34 O ATOM 0 H GLY X 326 0.562 -14.385 -2.560 1.00 23.35 H new ATOM 0 HA2 GLY X 326 2.238 -15.929 -3.230 1.00 31.14 H new ATOM 0 HA3 GLY X 326 2.731 -14.855 -4.523 1.00 31.14 H new ATOM 258 N GLY X 327 3.160 -13.007 -2.147 1.00 24.21 N ATOM 259 CA GLY X 327 4.034 -12.301 -1.211 1.00 41.21 C ATOM 260 C GLY X 327 3.796 -12.708 0.241 1.00 0.32 C ATOM 261 O GLY X 327 2.883 -13.488 0.536 1.00 73.31 O ATOM 0 H GLY X 327 2.345 -12.467 -2.438 1.00 24.21 H new ATOM 0 HA2 GLY X 327 5.074 -12.497 -1.473 1.00 41.21 H new ATOM 0 HA3 GLY X 327 3.877 -11.227 -1.313 1.00 41.21 H new ATOM 265 N THR X 328 4.632 -12.166 1.141 1.00 74.45 N ATOM 266 CA THR X 328 4.543 -12.404 2.600 1.00 52.02 C ATOM 267 C THR X 328 3.292 -11.741 3.222 1.00 34.32 C ATOM 268 O THR X 328 2.782 -12.204 4.247 1.00 44.13 O ATOM 269 CB THR X 328 5.846 -11.906 3.324 1.00 65.34 C ATOM 270 OG1 THR X 328 5.706 -12.007 4.748 1.00 51.24 O ATOM 271 CG2 THR X 328 6.226 -10.461 2.944 1.00 24.43 C ATOM 0 H THR X 328 5.397 -11.544 0.879 1.00 74.45 H new ATOM 0 HA THR X 328 4.448 -13.480 2.745 1.00 52.02 H new ATOM 0 HB THR X 328 6.652 -12.558 2.986 1.00 65.34 H new ATOM 0 HG1 THR X 328 6.528 -11.694 5.181 1.00 51.24 H new ATOM 0 HG21 THR X 328 7.133 -10.172 3.474 1.00 24.43 H new ATOM 0 HG22 THR X 328 6.399 -10.401 1.870 1.00 24.43 H new ATOM 0 HG23 THR X 328 5.415 -9.787 3.219 1.00 24.43 H new ATOM 279 N GLY X 329 2.813 -10.660 2.588 1.00 42.43 N ATOM 280 CA GLY X 329 1.668 -9.877 3.079 1.00 12.44 C ATOM 281 C GLY X 329 2.066 -8.796 4.072 1.00 3.30 C ATOM 282 O GLY X 329 1.230 -7.996 4.477 1.00 41.43 O ATOM 0 H GLY X 329 3.209 -10.303 1.719 1.00 42.43 H new ATOM 0 HA2 GLY X 329 1.161 -9.415 2.232 1.00 12.44 H new ATOM 0 HA3 GLY X 329 0.951 -10.549 3.551 1.00 12.44 H new ATOM 286 N PHE X 330 3.345 -8.796 4.487 1.00 64.43 N ATOM 287 CA PHE X 330 3.903 -7.818 5.444 1.00 60.34 C ATOM 288 C PHE X 330 4.978 -6.957 4.765 1.00 52.13 C ATOM 289 O PHE X 330 5.940 -7.495 4.202 1.00 51.01 O ATOM 290 CB PHE X 330 4.493 -8.557 6.679 1.00 24.40 C ATOM 291 CG PHE X 330 3.508 -9.546 7.309 1.00 20.54 C ATOM 292 CD1 PHE X 330 2.360 -9.092 7.962 1.00 13.34 C ATOM 293 CD2 PHE X 330 3.715 -10.923 7.214 1.00 12.42 C ATOM 294 CE1 PHE X 330 1.454 -9.988 8.497 1.00 71.43 C ATOM 295 CE2 PHE X 330 2.812 -11.814 7.754 1.00 12.45 C ATOM 296 CZ PHE X 330 1.682 -11.347 8.393 1.00 14.02 C ATOM 0 H PHE X 330 4.029 -9.481 4.166 1.00 64.43 H new ATOM 0 HA PHE X 330 3.102 -7.160 5.782 1.00 60.34 H new ATOM 0 HB2 PHE X 330 5.395 -9.091 6.380 1.00 24.40 H new ATOM 0 HB3 PHE X 330 4.791 -7.823 7.427 1.00 24.40 H new ATOM 0 HD1 PHE X 330 2.179 -8.031 8.050 1.00 13.34 H new ATOM 0 HD2 PHE X 330 4.595 -11.296 6.710 1.00 12.42 H new ATOM 0 HE1 PHE X 330 0.568 -9.626 8.997 1.00 71.43 H new ATOM 0 HE2 PHE X 330 2.989 -12.877 7.677 1.00 12.45 H new ATOM 0 HZ PHE X 330 0.974 -12.046 8.813 1.00 14.02 H new ATOM 306 N CYS X 331 4.803 -5.630 4.799 1.00 15.04 N ATOM 307 CA CYS X 331 5.835 -4.678 4.367 1.00 3.22 C ATOM 308 C CYS X 331 6.873 -4.492 5.501 1.00 1.03 C ATOM 309 O CYS X 331 6.496 -4.064 6.595 1.00 52.24 O ATOM 310 CB CYS X 331 5.179 -3.337 4.002 1.00 40.12 C ATOM 311 SG CYS X 331 4.006 -3.472 2.628 1.00 41.23 S ATOM 0 H CYS X 331 3.945 -5.187 5.126 1.00 15.04 H new ATOM 0 HA CYS X 331 6.348 -5.063 3.486 1.00 3.22 H new ATOM 0 HB2 CYS X 331 4.662 -2.942 4.876 1.00 40.12 H new ATOM 0 HB3 CYS X 331 5.956 -2.619 3.740 1.00 40.12 H new ATOM 0 HG CYS X 331 2.801 -3.601 3.098 1.00 41.23 H new ATOM 316 N PRO X 332 8.194 -4.782 5.256 1.00 60.21 N ATOM 317 CA PRO X 332 9.239 -4.757 6.322 1.00 40.42 C ATOM 318 C PRO X 332 9.467 -3.346 6.909 1.00 65.51 C ATOM 319 O PRO X 332 9.982 -3.203 8.022 1.00 3.44 O ATOM 320 CB PRO X 332 10.498 -5.289 5.591 1.00 60.13 C ATOM 321 CG PRO X 332 10.263 -4.985 4.142 1.00 62.31 C ATOM 322 CD PRO X 332 8.774 -5.142 3.932 1.00 23.20 C ATOM 0 HA PRO X 332 8.959 -5.353 7.190 1.00 40.42 H new ATOM 0 HB2 PRO X 332 11.402 -4.800 5.955 1.00 60.13 H new ATOM 0 HB3 PRO X 332 10.626 -6.359 5.754 1.00 60.13 H new ATOM 0 HG2 PRO X 332 10.590 -3.975 3.895 1.00 62.31 H new ATOM 0 HG3 PRO X 332 10.823 -5.667 3.502 1.00 62.31 H new ATOM 0 HD2 PRO X 332 8.409 -4.485 3.142 1.00 23.20 H new ATOM 0 HD3 PRO X 332 8.515 -6.161 3.644 1.00 23.20 H new ATOM 330 N TYR X 333 9.062 -2.322 6.143 1.00 23.43 N ATOM 331 CA TYR X 333 9.186 -0.907 6.528 1.00 4.35 C ATOM 332 C TYR X 333 8.124 -0.505 7.574 1.00 12.03 C ATOM 333 O TYR X 333 8.320 0.464 8.320 1.00 20.54 O ATOM 334 CB TYR X 333 9.066 -0.020 5.269 1.00 12.04 C ATOM 335 CG TYR X 333 10.114 -0.315 4.184 1.00 54.11 C ATOM 336 CD1 TYR X 333 11.382 0.268 4.234 1.00 25.25 C ATOM 337 CD2 TYR X 333 9.837 -1.174 3.115 1.00 63.51 C ATOM 338 CE1 TYR X 333 12.328 0.013 3.264 1.00 55.41 C ATOM 339 CE2 TYR X 333 10.782 -1.432 2.144 1.00 54.21 C ATOM 340 CZ TYR X 333 12.026 -0.839 2.222 1.00 2.41 C ATOM 341 OH TYR X 333 12.968 -1.094 1.245 1.00 24.31 O ATOM 0 H TYR X 333 8.634 -2.454 5.227 1.00 23.43 H new ATOM 0 HA TYR X 333 10.164 -0.761 6.987 1.00 4.35 H new ATOM 0 HB2 TYR X 333 8.072 -0.149 4.842 1.00 12.04 H new ATOM 0 HB3 TYR X 333 9.152 1.025 5.566 1.00 12.04 H new ATOM 0 HD1 TYR X 333 11.627 0.932 5.049 1.00 25.25 H new ATOM 0 HD2 TYR X 333 8.866 -1.643 3.049 1.00 63.51 H new ATOM 0 HE1 TYR X 333 13.301 0.478 3.320 1.00 55.41 H new ATOM 0 HE2 TYR X 333 10.549 -2.096 1.325 1.00 54.21 H new ATOM 0 HH TYR X 333 12.595 -1.715 0.585 1.00 24.31 H new ATOM 351 N GLY X 334 6.997 -1.247 7.595 1.00 74.52 N ATOM 352 CA GLY X 334 5.904 -0.998 8.534 1.00 55.33 C ATOM 353 C GLY X 334 5.232 0.358 8.315 1.00 53.34 C ATOM 354 O GLY X 334 4.578 0.574 7.290 1.00 22.43 O ATOM 0 H GLY X 334 6.828 -2.029 6.962 1.00 74.52 H new ATOM 0 HA2 GLY X 334 5.159 -1.788 8.435 1.00 55.33 H new ATOM 0 HA3 GLY X 334 6.288 -1.048 9.553 1.00 55.33 H new ATOM 358 N LEU X 335 5.440 1.276 9.270 1.00 12.54 N ATOM 359 CA LEU X 335 4.908 2.653 9.217 1.00 4.42 C ATOM 360 C LEU X 335 5.569 3.453 8.077 1.00 43.42 C ATOM 361 O LEU X 335 4.925 4.279 7.432 1.00 35.31 O ATOM 362 CB LEU X 335 5.141 3.350 10.591 1.00 14.14 C ATOM 363 CG LEU X 335 4.649 4.831 10.735 1.00 3.33 C ATOM 364 CD1 LEU X 335 3.140 4.973 10.436 1.00 71.21 C ATOM 365 CD2 LEU X 335 5.005 5.386 12.132 1.00 75.42 C ATOM 0 H LEU X 335 5.987 1.086 10.110 1.00 12.54 H new ATOM 0 HA LEU X 335 3.838 2.614 9.014 1.00 4.42 H new ATOM 0 HB2 LEU X 335 4.649 2.754 11.360 1.00 14.14 H new ATOM 0 HB3 LEU X 335 6.210 3.327 10.805 1.00 14.14 H new ATOM 0 HG LEU X 335 5.171 5.428 9.987 1.00 3.33 H new ATOM 0 HD11 LEU X 335 2.843 6.016 10.548 1.00 71.21 H new ATOM 0 HD12 LEU X 335 2.939 4.646 9.416 1.00 71.21 H new ATOM 0 HD13 LEU X 335 2.571 4.357 11.133 1.00 71.21 H new ATOM 0 HD21 LEU X 335 4.656 6.415 12.214 1.00 75.42 H new ATOM 0 HD22 LEU X 335 4.525 4.778 12.898 1.00 75.42 H new ATOM 0 HD23 LEU X 335 6.086 5.357 12.270 1.00 75.42 H new ATOM 377 N ARG X 336 6.850 3.147 7.813 1.00 4.41 N ATOM 378 CA ARG X 336 7.679 3.878 6.835 1.00 64.22 C ATOM 379 C ARG X 336 7.461 3.375 5.390 1.00 0.30 C ATOM 380 O ARG X 336 8.164 3.817 4.477 1.00 52.02 O ATOM 381 CB ARG X 336 9.179 3.762 7.244 1.00 23.12 C ATOM 382 CG ARG X 336 9.506 4.263 8.672 1.00 61.43 C ATOM 383 CD ARG X 336 9.216 5.762 8.865 1.00 71.53 C ATOM 384 NE ARG X 336 9.389 6.176 10.266 1.00 3.12 N ATOM 385 CZ ARG X 336 8.996 7.360 10.778 1.00 13.22 C ATOM 386 NH1 ARG X 336 8.408 8.284 10.017 1.00 62.11 N ATOM 387 NH2 ARG X 336 9.186 7.609 12.062 1.00 61.12 N ATOM 0 H ARG X 336 7.344 2.382 8.273 1.00 4.41 H new ATOM 0 HA ARG X 336 7.376 4.925 6.847 1.00 64.22 H new ATOM 0 HB2 ARG X 336 9.483 2.718 7.162 1.00 23.12 H new ATOM 0 HB3 ARG X 336 9.780 4.326 6.530 1.00 23.12 H new ATOM 0 HG2 ARG X 336 8.924 3.690 9.394 1.00 61.43 H new ATOM 0 HG3 ARG X 336 10.557 4.072 8.886 1.00 61.43 H new ATOM 0 HD2 ARG X 336 9.881 6.346 8.229 1.00 71.53 H new ATOM 0 HD3 ARG X 336 8.197 5.979 8.545 1.00 71.53 H new ATOM 0 HE ARG X 336 9.841 5.516 10.899 1.00 3.12 H new ATOM 0 HH11 ARG X 336 8.247 8.102 9.026 1.00 62.11 H new ATOM 0 HH12 ARG X 336 8.119 9.173 10.426 1.00 62.11 H new ATOM 0 HH21 ARG X 336 9.627 6.908 12.658 1.00 61.12 H new ATOM 0 HH22 ARG X 336 8.892 8.502 12.457 1.00 61.12 H new ATOM 401 N CYS X 337 6.479 2.464 5.182 1.00 42.44 N ATOM 402 CA CYS X 337 6.191 1.905 3.852 1.00 2.33 C ATOM 403 C CYS X 337 5.612 2.990 2.917 1.00 43.43 C ATOM 404 O CYS X 337 4.532 3.535 3.174 1.00 20.10 O ATOM 405 CB CYS X 337 5.226 0.704 3.957 1.00 74.14 C ATOM 406 SG CYS X 337 4.920 -0.128 2.369 1.00 15.14 S ATOM 0 H CYS X 337 5.877 2.105 5.923 1.00 42.44 H new ATOM 0 HA CYS X 337 7.129 1.550 3.424 1.00 2.33 H new ATOM 0 HB2 CYS X 337 5.635 -0.019 4.663 1.00 74.14 H new ATOM 0 HB3 CYS X 337 4.276 1.047 4.366 1.00 74.14 H new ATOM 0 HG CYS X 337 4.630 -1.377 2.582 1.00 15.14 H new ATOM 411 N GLU X 338 6.362 3.278 1.840 1.00 34.14 N ATOM 412 CA GLU X 338 6.018 4.292 0.822 1.00 23.31 C ATOM 413 C GLU X 338 4.988 3.726 -0.163 1.00 62.13 C ATOM 414 O GLU X 338 4.207 4.469 -0.771 1.00 13.31 O ATOM 415 CB GLU X 338 7.304 4.711 0.059 1.00 12.21 C ATOM 416 CG GLU X 338 8.454 5.212 0.957 1.00 24.52 C ATOM 417 CD GLU X 338 8.157 6.552 1.643 1.00 34.20 C ATOM 418 OE1 GLU X 338 8.485 7.609 1.063 1.00 43.34 O ATOM 419 OE2 GLU X 338 7.608 6.562 2.762 1.00 41.04 O ATOM 0 H GLU X 338 7.244 2.804 1.646 1.00 34.14 H new ATOM 0 HA GLU X 338 5.586 5.163 1.315 1.00 23.31 H new ATOM 0 HB2 GLU X 338 7.659 3.859 -0.521 1.00 12.21 H new ATOM 0 HB3 GLU X 338 7.048 5.497 -0.652 1.00 12.21 H new ATOM 0 HG2 GLU X 338 8.662 4.461 1.719 1.00 24.52 H new ATOM 0 HG3 GLU X 338 9.357 5.314 0.355 1.00 24.52 H new ATOM 426 N PHE X 339 5.034 2.401 -0.329 1.00 14.42 N ATOM 427 CA PHE X 339 4.100 1.661 -1.166 1.00 1.05 C ATOM 428 C PHE X 339 2.758 1.526 -0.418 1.00 62.15 C ATOM 429 O PHE X 339 2.730 1.086 0.745 1.00 54.23 O ATOM 430 CB PHE X 339 4.676 0.262 -1.505 1.00 31.22 C ATOM 431 CG PHE X 339 6.052 0.270 -2.174 1.00 32.51 C ATOM 432 CD1 PHE X 339 6.176 0.223 -3.561 1.00 12.35 C ATOM 433 CD2 PHE X 339 7.221 0.318 -1.409 1.00 52.03 C ATOM 434 CE1 PHE X 339 7.420 0.218 -4.162 1.00 4.41 C ATOM 435 CE2 PHE X 339 8.461 0.316 -2.011 1.00 32.23 C ATOM 436 CZ PHE X 339 8.562 0.268 -3.388 1.00 22.13 C ATOM 0 H PHE X 339 5.732 1.809 0.122 1.00 14.42 H new ATOM 0 HA PHE X 339 3.941 2.197 -2.102 1.00 1.05 H new ATOM 0 HB2 PHE X 339 4.740 -0.320 -0.585 1.00 31.22 H new ATOM 0 HB3 PHE X 339 3.974 -0.254 -2.160 1.00 31.22 H new ATOM 0 HD1 PHE X 339 5.288 0.190 -4.174 1.00 12.35 H new ATOM 0 HD2 PHE X 339 7.152 0.357 -0.332 1.00 52.03 H new ATOM 0 HE1 PHE X 339 7.499 0.175 -5.238 1.00 4.41 H new ATOM 0 HE2 PHE X 339 9.355 0.352 -1.406 1.00 32.23 H new ATOM 0 HZ PHE X 339 9.534 0.270 -3.859 1.00 22.13 H new ATOM 446 N VAL X 340 1.663 1.908 -1.086 1.00 51.32 N ATOM 447 CA VAL X 340 0.316 1.875 -0.506 1.00 45.13 C ATOM 448 C VAL X 340 -0.236 0.432 -0.495 1.00 44.32 C ATOM 449 O VAL X 340 0.022 -0.362 -1.411 1.00 2.03 O ATOM 450 CB VAL X 340 -0.672 2.847 -1.257 1.00 45.02 C ATOM 451 CG1 VAL X 340 -0.158 4.308 -1.204 1.00 21.34 C ATOM 452 CG2 VAL X 340 -0.921 2.388 -2.709 1.00 64.22 C ATOM 0 H VAL X 340 1.687 2.250 -2.047 1.00 51.32 H new ATOM 0 HA VAL X 340 0.394 2.226 0.523 1.00 45.13 H new ATOM 0 HB VAL X 340 -1.631 2.812 -0.739 1.00 45.02 H new ATOM 0 HG11 VAL X 340 -0.857 4.959 -1.729 1.00 21.34 H new ATOM 0 HG12 VAL X 340 -0.075 4.627 -0.165 1.00 21.34 H new ATOM 0 HG13 VAL X 340 0.821 4.367 -1.681 1.00 21.34 H new ATOM 0 HG21 VAL X 340 -1.607 3.081 -3.197 1.00 64.22 H new ATOM 0 HG22 VAL X 340 0.024 2.370 -3.252 1.00 64.22 H new ATOM 0 HG23 VAL X 340 -1.357 1.389 -2.705 1.00 64.22 H new ATOM 462 N HIS X 341 -0.956 0.101 0.577 1.00 2.12 N ATOM 463 CA HIS X 341 -1.561 -1.225 0.784 1.00 2.31 C ATOM 464 C HIS X 341 -2.981 -1.217 0.209 1.00 43.14 C ATOM 465 O HIS X 341 -3.657 -0.204 0.325 1.00 63.54 O ATOM 466 CB HIS X 341 -1.568 -1.560 2.303 1.00 64.31 C ATOM 467 CG HIS X 341 -0.248 -1.286 2.958 1.00 52.34 C ATOM 468 ND1 HIS X 341 0.991 -1.589 2.533 1.00 1.10 N flip ATOM 469 CD2 HIS X 341 -0.083 -0.515 4.088 1.00 4.15 C flip ATOM 470 CE1 HIS X 341 1.931 -1.024 3.378 1.00 14.20 C flip ATOM 471 NE2 HIS X 341 1.235 -0.378 4.297 1.00 0.33 N flip ATOM 0 H HIS X 341 -1.141 0.752 1.340 1.00 2.12 H new ATOM 0 HA HIS X 341 -0.982 -1.993 0.272 1.00 2.31 H new ATOM 0 HB2 HIS X 341 -2.343 -0.975 2.797 1.00 64.31 H new ATOM 0 HB3 HIS X 341 -1.826 -2.610 2.439 1.00 64.31 H new ATOM 0 HD1 HIS X 341 1.207 -2.152 1.710 1.00 1.10 H new ATOM 0 HD2 HIS X 341 -0.872 -0.097 4.695 1.00 4.15 H new ATOM 0 HE1 HIS X 341 3.006 -1.096 3.302 1.00 14.20 H new ATOM 479 N PRO X 342 -3.475 -2.344 -0.380 1.00 14.14 N ATOM 480 CA PRO X 342 -4.805 -2.381 -1.032 1.00 0.44 C ATOM 481 C PRO X 342 -5.940 -2.424 0.005 1.00 3.13 C ATOM 482 O PRO X 342 -7.106 -2.227 -0.328 1.00 53.25 O ATOM 483 CB PRO X 342 -4.735 -3.671 -1.873 1.00 1.03 C ATOM 484 CG PRO X 342 -3.842 -4.580 -1.081 1.00 51.23 C ATOM 485 CD PRO X 342 -2.819 -3.680 -0.410 1.00 24.40 C ATOM 0 HA PRO X 342 -5.021 -1.496 -1.631 1.00 0.44 H new ATOM 0 HB2 PRO X 342 -5.723 -4.108 -2.014 1.00 1.03 H new ATOM 0 HB3 PRO X 342 -4.327 -3.478 -2.865 1.00 1.03 H new ATOM 0 HG2 PRO X 342 -4.413 -5.141 -0.341 1.00 51.23 H new ATOM 0 HG3 PRO X 342 -3.355 -5.310 -1.728 1.00 51.23 H new ATOM 0 HD2 PRO X 342 -2.579 -4.029 0.594 1.00 24.40 H new ATOM 0 HD3 PRO X 342 -1.884 -3.653 -0.970 1.00 24.40 H new