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 320 CYS SG : rot -144:sc= -3.03! USER MOD Set 1.2: X 331 CYS SG : rot 71:sc= 0.707 USER MOD Set 1.3: X 337 CYS SG : rot -96:sc= -0.228 USER MOD Set 1.4: X 341 HIS :FLIP no HE2:sc= -1.8 F(o=-7.6!,f=-4.3) USER MOD Set 2.1: X 321 LYS NZ :NH3+ 172:sc= 0.439 (180deg=-0.244) USER MOD Set 2.2: X 322 ASN : amide:sc= -0.52 K(o=-0.081,f=-7.9!) USER MOD Single : X 318 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 328 THR OG1 : rot 180:sc= 0.273 USER MOD Single : X 333 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 110 N LYS X 318 -0.505 2.463 -5.006 1.00 52.32 N ATOM 111 CA LYS X 318 0.904 2.017 -5.007 1.00 14.22 C ATOM 112 C LYS X 318 0.985 0.621 -4.350 1.00 61.43 C ATOM 113 O LYS X 318 1.619 0.456 -3.299 1.00 74.12 O ATOM 114 CB LYS X 318 1.789 3.034 -4.226 1.00 43.24 C ATOM 115 CG LYS X 318 1.701 4.501 -4.689 1.00 51.23 C ATOM 116 CD LYS X 318 2.395 5.477 -3.703 1.00 33.32 C ATOM 117 CE LYS X 318 3.906 5.200 -3.554 1.00 45.52 C ATOM 118 NZ LYS X 318 4.663 5.522 -4.790 1.00 3.40 N ATOM 0 HA LYS X 318 1.272 1.961 -6.032 1.00 14.22 H new ATOM 0 HB2 LYS X 318 1.515 2.989 -3.172 1.00 43.24 H new ATOM 0 HB3 LYS X 318 2.828 2.712 -4.299 1.00 43.24 H new ATOM 0 HG2 LYS X 318 2.160 4.596 -5.673 1.00 51.23 H new ATOM 0 HG3 LYS X 318 0.654 4.782 -4.797 1.00 51.23 H new ATOM 0 HD2 LYS X 318 2.250 6.500 -4.049 1.00 33.32 H new ATOM 0 HD3 LYS X 318 1.918 5.400 -2.726 1.00 33.32 H new ATOM 0 HE2 LYS X 318 4.301 5.788 -2.725 1.00 45.52 H new ATOM 0 HE3 LYS X 318 4.057 4.151 -3.301 1.00 45.52 H new ATOM 0 HZ1 LYS X 318 5.672 5.320 -4.642 1.00 3.40 H new ATOM 0 HZ2 LYS X 318 4.306 4.943 -5.577 1.00 3.40 H new ATOM 0 HZ3 LYS X 318 4.542 6.529 -5.019 1.00 3.40 H new ATOM 132 N LEU X 319 0.322 -0.369 -4.981 1.00 52.45 N ATOM 133 CA LEU X 319 0.102 -1.699 -4.393 1.00 44.11 C ATOM 134 C LEU X 319 1.446 -2.402 -4.157 1.00 64.21 C ATOM 135 O LEU X 319 2.177 -2.700 -5.115 1.00 54.01 O ATOM 136 CB LEU X 319 -0.856 -2.529 -5.310 1.00 33.14 C ATOM 137 CG LEU X 319 -1.427 -3.880 -4.722 1.00 54.15 C ATOM 138 CD1 LEU X 319 -2.765 -4.257 -5.384 1.00 23.12 C ATOM 139 CD2 LEU X 319 -0.439 -5.057 -4.872 1.00 12.40 C ATOM 0 H LEU X 319 -0.075 -0.265 -5.915 1.00 52.45 H new ATOM 0 HA LEU X 319 -0.380 -1.601 -3.421 1.00 44.11 H new ATOM 0 HB2 LEU X 319 -1.700 -1.894 -5.579 1.00 33.14 H new ATOM 0 HB3 LEU X 319 -0.324 -2.760 -6.233 1.00 33.14 H new ATOM 0 HG LEU X 319 -1.583 -3.700 -3.658 1.00 54.15 H new ATOM 0 HD11 LEU X 319 -3.131 -5.191 -4.958 1.00 23.12 H new ATOM 0 HD12 LEU X 319 -3.494 -3.466 -5.207 1.00 23.12 H new ATOM 0 HD13 LEU X 319 -2.618 -4.381 -6.457 1.00 23.12 H new ATOM 0 HD21 LEU X 319 -0.882 -5.960 -4.452 1.00 12.40 H new ATOM 0 HD22 LEU X 319 -0.222 -5.217 -5.928 1.00 12.40 H new ATOM 0 HD23 LEU X 319 0.485 -4.826 -4.342 1.00 12.40 H new ATOM 151 N CYS X 320 1.765 -2.607 -2.869 1.00 74.44 N ATOM 152 CA CYS X 320 2.979 -3.307 -2.435 1.00 41.43 C ATOM 153 C CYS X 320 2.971 -4.758 -2.908 1.00 0.10 C ATOM 154 O CYS X 320 1.967 -5.455 -2.716 1.00 21.21 O ATOM 155 CB CYS X 320 3.094 -3.261 -0.899 1.00 22.52 C ATOM 156 SG CYS X 320 3.026 -1.582 -0.212 1.00 60.24 S ATOM 0 H CYS X 320 1.181 -2.288 -2.096 1.00 74.44 H new ATOM 0 HA CYS X 320 3.838 -2.804 -2.878 1.00 41.43 H new ATOM 0 HB2 CYS X 320 2.289 -3.854 -0.465 1.00 22.52 H new ATOM 0 HB3 CYS X 320 4.032 -3.729 -0.600 1.00 22.52 H new ATOM 0 HG CYS X 320 3.818 -1.501 0.816 1.00 60.24 H new ATOM 161 N LYS X 321 4.092 -5.195 -3.500 1.00 61.45 N ATOM 162 CA LYS X 321 4.283 -6.594 -3.940 1.00 24.43 C ATOM 163 C LYS X 321 4.127 -7.575 -2.757 1.00 24.32 C ATOM 164 O LYS X 321 3.730 -8.730 -2.947 1.00 2.01 O ATOM 165 CB LYS X 321 5.677 -6.769 -4.605 1.00 22.41 C ATOM 166 CG LYS X 321 6.872 -6.394 -3.703 1.00 32.21 C ATOM 167 CD LYS X 321 8.241 -6.733 -4.323 1.00 24.21 C ATOM 168 CE LYS X 321 9.402 -6.399 -3.373 1.00 14.43 C ATOM 169 NZ LYS X 321 9.275 -7.090 -2.054 1.00 2.03 N ATOM 0 H LYS X 321 4.894 -4.593 -3.689 1.00 61.45 H new ATOM 0 HA LYS X 321 3.512 -6.823 -4.675 1.00 24.43 H new ATOM 0 HB2 LYS X 321 5.787 -7.807 -4.919 1.00 22.41 H new ATOM 0 HB3 LYS X 321 5.714 -6.158 -5.507 1.00 22.41 H new ATOM 0 HG2 LYS X 321 6.834 -5.326 -3.488 1.00 32.21 H new ATOM 0 HG3 LYS X 321 6.775 -6.914 -2.750 1.00 32.21 H new ATOM 0 HD2 LYS X 321 8.272 -7.793 -4.575 1.00 24.21 H new ATOM 0 HD3 LYS X 321 8.364 -6.180 -5.254 1.00 24.21 H new ATOM 0 HE2 LYS X 321 10.344 -6.685 -3.841 1.00 14.43 H new ATOM 0 HE3 LYS X 321 9.439 -5.321 -3.214 1.00 14.43 H new ATOM 0 HZ1 LYS X 321 10.143 -6.944 -1.500 1.00 2.03 H new ATOM 0 HZ2 LYS X 321 8.463 -6.700 -1.534 1.00 2.03 H new ATOM 0 HZ3 LYS X 321 9.130 -8.108 -2.208 1.00 2.03 H new ATOM 183 N ASN X 322 4.428 -7.083 -1.536 1.00 11.13 N ATOM 184 CA ASN X 322 4.271 -7.856 -0.293 1.00 33.21 C ATOM 185 C ASN X 322 2.786 -8.114 -0.011 1.00 23.53 C ATOM 186 O ASN X 322 2.395 -9.245 0.282 1.00 54.12 O ATOM 187 CB ASN X 322 4.910 -7.099 0.909 1.00 24.33 C ATOM 188 CG ASN X 322 6.403 -6.796 0.726 1.00 40.13 C ATOM 189 OD1 ASN X 322 6.849 -6.443 -0.363 1.00 62.33 O ATOM 190 ND2 ASN X 322 7.189 -6.961 1.775 1.00 42.42 N ATOM 0 H ASN X 322 4.786 -6.139 -1.388 1.00 11.13 H new ATOM 0 HA ASN X 322 4.782 -8.810 -0.419 1.00 33.21 H new ATOM 0 HB2 ASN X 322 4.375 -6.162 1.062 1.00 24.33 H new ATOM 0 HB3 ASN X 322 4.777 -7.694 1.813 1.00 24.33 H new ATOM 0 HD21 ASN X 322 8.192 -6.795 1.692 1.00 42.42 H new ATOM 0 HD22 ASN X 322 6.793 -7.255 2.668 1.00 42.42 H new ATOM 197 N PHE X 323 1.963 -7.059 -0.177 1.00 43.23 N ATOM 198 CA PHE X 323 0.497 -7.114 0.039 1.00 13.13 C ATOM 199 C PHE X 323 -0.235 -7.700 -1.183 1.00 11.23 C ATOM 200 O PHE X 323 -1.459 -7.872 -1.141 1.00 64.41 O ATOM 201 CB PHE X 323 -0.056 -5.702 0.383 1.00 2.41 C ATOM 202 CG PHE X 323 0.167 -5.261 1.837 1.00 22.32 C ATOM 203 CD1 PHE X 323 1.445 -4.960 2.315 1.00 61.13 C ATOM 204 CD2 PHE X 323 -0.910 -5.143 2.727 1.00 24.52 C ATOM 205 CE1 PHE X 323 1.637 -4.562 3.628 1.00 34.41 C ATOM 206 CE2 PHE X 323 -0.713 -4.745 4.038 1.00 0.24 C ATOM 207 CZ PHE X 323 0.561 -4.452 4.486 1.00 3.11 C ATOM 0 H PHE X 323 2.295 -6.139 -0.466 1.00 43.23 H new ATOM 0 HA PHE X 323 0.311 -7.778 0.883 1.00 13.13 H new ATOM 0 HB2 PHE X 323 0.411 -4.973 -0.279 1.00 2.41 H new ATOM 0 HB3 PHE X 323 -1.125 -5.685 0.173 1.00 2.41 H new ATOM 0 HD1 PHE X 323 2.294 -5.039 1.652 1.00 61.13 H new ATOM 0 HD2 PHE X 323 -1.909 -5.366 2.384 1.00 24.52 H new ATOM 0 HE1 PHE X 323 2.632 -4.337 3.982 1.00 34.41 H new ATOM 0 HE2 PHE X 323 -1.554 -4.664 4.710 1.00 0.24 H new ATOM 0 HZ PHE X 323 0.715 -4.137 5.507 1.00 3.11 H new ATOM 217 N ALA X 324 0.508 -7.979 -2.271 1.00 61.52 N ATOM 218 CA ALA X 324 -0.032 -8.684 -3.438 1.00 52.34 C ATOM 219 C ALA X 324 -0.236 -10.167 -3.102 1.00 3.52 C ATOM 220 O ALA X 324 0.501 -10.727 -2.273 1.00 41.33 O ATOM 221 CB ALA X 324 0.896 -8.515 -4.646 1.00 1.02 C ATOM 0 H ALA X 324 1.491 -7.722 -2.361 1.00 61.52 H new ATOM 0 HA ALA X 324 -0.998 -8.252 -3.698 1.00 52.34 H new ATOM 0 HB1 ALA X 324 0.479 -9.045 -5.502 1.00 1.02 H new ATOM 0 HB2 ALA X 324 0.992 -7.456 -4.886 1.00 1.02 H new ATOM 0 HB3 ALA X 324 1.879 -8.924 -4.410 1.00 1.02 H new ATOM 227 N ARG X 325 -1.251 -10.780 -3.738 1.00 62.31 N ATOM 228 CA ARG X 325 -1.598 -12.198 -3.537 1.00 51.02 C ATOM 229 C ARG X 325 -0.426 -13.119 -3.951 1.00 40.43 C ATOM 230 O ARG X 325 0.088 -13.029 -5.070 1.00 11.44 O ATOM 231 CB ARG X 325 -2.901 -12.558 -4.309 1.00 60.22 C ATOM 232 CG ARG X 325 -2.918 -12.176 -5.811 1.00 41.54 C ATOM 233 CD ARG X 325 -4.158 -12.713 -6.538 1.00 5.13 C ATOM 234 NE ARG X 325 -4.228 -12.259 -7.937 1.00 72.25 N ATOM 235 CZ ARG X 325 -4.955 -12.838 -8.909 1.00 21.33 C ATOM 236 NH1 ARG X 325 -5.682 -13.924 -8.668 1.00 0.12 N ATOM 237 NH2 ARG X 325 -4.950 -12.321 -10.119 1.00 63.32 N ATOM 0 H ARG X 325 -1.855 -10.304 -4.408 1.00 62.31 H new ATOM 0 HA ARG X 325 -1.782 -12.358 -2.475 1.00 51.02 H new ATOM 0 HB2 ARG X 325 -3.067 -13.632 -4.224 1.00 60.22 H new ATOM 0 HB3 ARG X 325 -3.740 -12.066 -3.818 1.00 60.22 H new ATOM 0 HG2 ARG X 325 -2.885 -11.091 -5.907 1.00 41.54 H new ATOM 0 HG3 ARG X 325 -2.021 -12.566 -6.292 1.00 41.54 H new ATOM 0 HD2 ARG X 325 -4.148 -13.803 -6.512 1.00 5.13 H new ATOM 0 HD3 ARG X 325 -5.055 -12.390 -6.009 1.00 5.13 H new ATOM 0 HE ARG X 325 -3.680 -11.437 -8.190 1.00 72.25 H new ATOM 0 HH11 ARG X 325 -5.695 -14.332 -7.733 1.00 0.12 H new ATOM 0 HH12 ARG X 325 -6.227 -14.349 -9.418 1.00 0.12 H new ATOM 0 HH21 ARG X 325 -4.397 -11.486 -10.315 1.00 63.32 H new ATOM 0 HH22 ARG X 325 -5.499 -12.755 -10.861 1.00 63.32 H new ATOM 251 N GLY X 326 -0.005 -13.984 -3.015 1.00 23.35 N ATOM 252 CA GLY X 326 1.194 -14.811 -3.174 1.00 31.14 C ATOM 253 C GLY X 326 2.372 -14.290 -2.346 1.00 25.12 C ATOM 254 O GLY X 326 3.407 -14.951 -2.251 1.00 22.34 O ATOM 0 H GLY X 326 -0.488 -14.127 -2.128 1.00 23.35 H new ATOM 0 HA2 GLY X 326 0.968 -15.835 -2.877 1.00 31.14 H new ATOM 0 HA3 GLY X 326 1.477 -14.839 -4.226 1.00 31.14 H new ATOM 258 N GLY X 327 2.217 -13.086 -1.767 1.00 24.21 N ATOM 259 CA GLY X 327 3.206 -12.496 -0.855 1.00 41.21 C ATOM 260 C GLY X 327 2.907 -12.820 0.601 1.00 0.32 C ATOM 261 O GLY X 327 2.006 -13.616 0.891 1.00 73.31 O ATOM 0 H GLY X 327 1.400 -12.496 -1.920 1.00 24.21 H new ATOM 0 HA2 GLY X 327 4.199 -12.864 -1.111 1.00 41.21 H new ATOM 0 HA3 GLY X 327 3.222 -11.414 -0.989 1.00 41.21 H new ATOM 265 N THR X 328 3.666 -12.209 1.517 1.00 74.45 N ATOM 266 CA THR X 328 3.462 -12.376 2.973 1.00 52.02 C ATOM 267 C THR X 328 2.251 -11.564 3.445 1.00 34.32 C ATOM 268 O THR X 328 1.537 -11.968 4.357 1.00 44.13 O ATOM 269 CB THR X 328 4.723 -11.919 3.777 1.00 65.34 C ATOM 270 OG1 THR X 328 5.016 -10.539 3.481 1.00 51.24 O ATOM 271 CG2 THR X 328 5.948 -12.785 3.456 1.00 24.43 C ATOM 0 H THR X 328 4.438 -11.586 1.279 1.00 74.45 H new ATOM 0 HA THR X 328 3.287 -13.436 3.157 1.00 52.02 H new ATOM 0 HB THR X 328 4.500 -12.034 4.838 1.00 65.34 H new ATOM 0 HG1 THR X 328 5.806 -10.256 3.988 1.00 51.24 H new ATOM 0 HG21 THR X 328 6.803 -12.435 4.035 1.00 24.43 H new ATOM 0 HG22 THR X 328 5.737 -13.823 3.712 1.00 24.43 H new ATOM 0 HG23 THR X 328 6.176 -12.713 2.393 1.00 24.43 H new ATOM 279 N GLY X 329 2.054 -10.410 2.792 1.00 42.43 N ATOM 280 CA GLY X 329 1.045 -9.427 3.181 1.00 12.44 C ATOM 281 C GLY X 329 1.597 -8.389 4.144 1.00 3.30 C ATOM 282 O GLY X 329 0.863 -7.516 4.589 1.00 41.43 O ATOM 0 H GLY X 329 2.597 -10.135 1.973 1.00 42.43 H new ATOM 0 HA2 GLY X 329 0.664 -8.928 2.290 1.00 12.44 H new ATOM 0 HA3 GLY X 329 0.202 -9.938 3.645 1.00 12.44 H new ATOM 286 N PHE X 330 2.884 -8.524 4.514 1.00 64.43 N ATOM 287 CA PHE X 330 3.582 -7.617 5.449 1.00 60.34 C ATOM 288 C PHE X 330 4.729 -6.881 4.744 1.00 52.13 C ATOM 289 O PHE X 330 5.614 -7.531 4.189 1.00 51.01 O ATOM 290 CB PHE X 330 4.127 -8.420 6.655 1.00 24.40 C ATOM 291 CG PHE X 330 3.055 -9.237 7.369 1.00 20.54 C ATOM 292 CD1 PHE X 330 2.955 -10.618 7.194 1.00 13.34 C ATOM 293 CD2 PHE X 330 2.120 -8.614 8.197 1.00 12.42 C ATOM 294 CE1 PHE X 330 1.967 -11.345 7.818 1.00 71.43 C ATOM 295 CE2 PHE X 330 1.135 -9.346 8.824 1.00 12.45 C ATOM 296 CZ PHE X 330 1.057 -10.709 8.638 1.00 14.02 C ATOM 0 H PHE X 330 3.479 -9.277 4.168 1.00 64.43 H new ATOM 0 HA PHE X 330 2.868 -6.874 5.805 1.00 60.34 H new ATOM 0 HB2 PHE X 330 4.915 -9.090 6.311 1.00 24.40 H new ATOM 0 HB3 PHE X 330 4.582 -7.731 7.366 1.00 24.40 H new ATOM 0 HD1 PHE X 330 3.665 -11.125 6.558 1.00 13.34 H new ATOM 0 HD2 PHE X 330 2.169 -7.546 8.348 1.00 12.42 H new ATOM 0 HE1 PHE X 330 1.904 -12.412 7.666 1.00 71.43 H new ATOM 0 HE2 PHE X 330 0.421 -8.849 9.464 1.00 12.45 H new ATOM 0 HZ PHE X 330 0.285 -11.279 9.133 1.00 14.02 H new ATOM 306 N CYS X 331 4.706 -5.537 4.755 1.00 15.04 N ATOM 307 CA CYS X 331 5.849 -4.707 4.329 1.00 3.22 C ATOM 308 C CYS X 331 6.864 -4.591 5.490 1.00 1.03 C ATOM 309 O CYS X 331 6.440 -4.460 6.643 1.00 52.24 O ATOM 310 CB CYS X 331 5.378 -3.303 3.891 1.00 40.12 C ATOM 311 SG CYS X 331 4.414 -3.286 2.348 1.00 41.23 S ATOM 0 H CYS X 331 3.897 -4.995 5.059 1.00 15.04 H new ATOM 0 HA CYS X 331 6.328 -5.184 3.474 1.00 3.22 H new ATOM 0 HB2 CYS X 331 4.774 -2.870 4.688 1.00 40.12 H new ATOM 0 HB3 CYS X 331 6.251 -2.662 3.768 1.00 40.12 H new ATOM 0 HG CYS X 331 3.247 -3.818 2.559 1.00 41.23 H new ATOM 316 N PRO X 332 8.211 -4.617 5.206 1.00 60.21 N ATOM 317 CA PRO X 332 9.265 -4.547 6.264 1.00 40.42 C ATOM 318 C PRO X 332 9.200 -3.242 7.080 1.00 65.51 C ATOM 319 O PRO X 332 9.476 -3.234 8.284 1.00 3.44 O ATOM 320 CB PRO X 332 10.599 -4.662 5.470 1.00 60.13 C ATOM 321 CG PRO X 332 10.211 -5.260 4.145 1.00 62.31 C ATOM 322 CD PRO X 332 8.825 -4.729 3.849 1.00 23.20 C ATOM 0 HA PRO X 332 9.146 -5.334 7.009 1.00 40.42 H new ATOM 0 HB2 PRO X 332 11.067 -3.686 5.341 1.00 60.13 H new ATOM 0 HB3 PRO X 332 11.317 -5.293 5.993 1.00 60.13 H new ATOM 0 HG2 PRO X 332 10.916 -4.973 3.364 1.00 62.31 H new ATOM 0 HG3 PRO X 332 10.212 -6.349 4.191 1.00 62.31 H new ATOM 0 HD2 PRO X 332 8.862 -3.765 3.342 1.00 23.20 H new ATOM 0 HD3 PRO X 332 8.262 -5.406 3.206 1.00 23.20 H new ATOM 330 N TYR X 333 8.806 -2.158 6.406 1.00 23.43 N ATOM 331 CA TYR X 333 8.702 -0.820 7.010 1.00 4.35 C ATOM 332 C TYR X 333 7.370 -0.648 7.771 1.00 12.03 C ATOM 333 O TYR X 333 7.242 0.259 8.599 1.00 20.54 O ATOM 334 CB TYR X 333 8.816 0.254 5.907 1.00 12.04 C ATOM 335 CG TYR X 333 10.065 0.115 5.029 1.00 54.11 C ATOM 336 CD1 TYR X 333 11.307 0.589 5.460 1.00 25.25 C ATOM 337 CD2 TYR X 333 10.006 -0.501 3.772 1.00 63.51 C ATOM 338 CE1 TYR X 333 12.437 0.452 4.678 1.00 55.41 C ATOM 339 CE2 TYR X 333 11.133 -0.636 2.990 1.00 54.21 C ATOM 340 CZ TYR X 333 12.348 -0.157 3.447 1.00 2.41 C ATOM 341 OH TYR X 333 13.486 -0.300 2.675 1.00 24.31 O ATOM 0 H TYR X 333 8.548 -2.181 5.419 1.00 23.43 H new ATOM 0 HA TYR X 333 9.516 -0.704 7.726 1.00 4.35 H new ATOM 0 HB2 TYR X 333 7.931 0.204 5.273 1.00 12.04 H new ATOM 0 HB3 TYR X 333 8.819 1.240 6.373 1.00 12.04 H new ATOM 0 HD1 TYR X 333 11.385 1.072 6.423 1.00 25.25 H new ATOM 0 HD2 TYR X 333 9.061 -0.877 3.409 1.00 63.51 H new ATOM 0 HE1 TYR X 333 13.388 0.822 5.032 1.00 55.41 H new ATOM 0 HE2 TYR X 333 11.068 -1.114 2.024 1.00 54.21 H new ATOM 0 HH TYR X 333 13.257 -0.750 1.835 1.00 24.31 H new ATOM 351 N GLY X 334 6.380 -1.522 7.468 1.00 74.52 N ATOM 352 CA GLY X 334 5.048 -1.438 8.067 1.00 55.33 C ATOM 353 C GLY X 334 4.251 -0.261 7.518 1.00 53.34 C ATOM 354 O GLY X 334 4.078 -0.154 6.303 1.00 22.43 O ATOM 0 H GLY X 334 6.491 -2.292 6.808 1.00 74.52 H new ATOM 0 HA2 GLY X 334 4.505 -2.364 7.877 1.00 55.33 H new ATOM 0 HA3 GLY X 334 5.142 -1.340 9.149 1.00 55.33 H new ATOM 358 N LEU X 335 3.790 0.632 8.414 1.00 12.54 N ATOM 359 CA LEU X 335 3.059 1.859 8.029 1.00 4.42 C ATOM 360 C LEU X 335 4.022 2.908 7.424 1.00 43.42 C ATOM 361 O LEU X 335 3.589 3.810 6.701 1.00 35.31 O ATOM 362 CB LEU X 335 2.299 2.442 9.254 1.00 14.14 C ATOM 363 CG LEU X 335 1.377 3.685 8.985 1.00 3.33 C ATOM 364 CD1 LEU X 335 0.284 3.371 7.941 1.00 71.21 C ATOM 365 CD2 LEU X 335 0.753 4.201 10.292 1.00 75.42 C ATOM 0 H LEU X 335 3.912 0.526 9.421 1.00 12.54 H new ATOM 0 HA LEU X 335 2.328 1.599 7.264 1.00 4.42 H new ATOM 0 HB2 LEU X 335 1.686 1.650 9.683 1.00 14.14 H new ATOM 0 HB3 LEU X 335 3.034 2.720 10.010 1.00 14.14 H new ATOM 0 HG LEU X 335 2.007 4.473 8.572 1.00 3.33 H new ATOM 0 HD11 LEU X 335 -0.333 4.256 7.783 1.00 71.21 H new ATOM 0 HD12 LEU X 335 0.752 3.082 7.000 1.00 71.21 H new ATOM 0 HD13 LEU X 335 -0.340 2.554 8.302 1.00 71.21 H new ATOM 0 HD21 LEU X 335 0.119 5.062 10.078 1.00 75.42 H new ATOM 0 HD22 LEU X 335 0.152 3.412 10.745 1.00 75.42 H new ATOM 0 HD23 LEU X 335 1.544 4.496 10.981 1.00 75.42 H new ATOM 377 N ARG X 336 5.336 2.763 7.693 1.00 4.41 N ATOM 378 CA ARG X 336 6.375 3.666 7.138 1.00 64.22 C ATOM 379 C ARG X 336 6.609 3.420 5.632 1.00 0.30 C ATOM 380 O ARG X 336 7.257 4.233 4.963 1.00 52.02 O ATOM 381 CB ARG X 336 7.704 3.503 7.923 1.00 23.12 C ATOM 382 CG ARG X 336 7.643 3.964 9.394 1.00 61.43 C ATOM 383 CD ARG X 336 7.329 5.465 9.528 1.00 71.53 C ATOM 384 NE ARG X 336 7.248 5.900 10.934 1.00 3.12 N ATOM 385 CZ ARG X 336 6.966 7.150 11.346 1.00 13.22 C ATOM 386 NH1 ARG X 336 6.731 8.118 10.463 1.00 62.11 N ATOM 387 NH2 ARG X 336 6.927 7.426 12.631 1.00 61.12 N ATOM 0 H ARG X 336 5.707 2.027 8.293 1.00 4.41 H new ATOM 0 HA ARG X 336 6.014 4.688 7.250 1.00 64.22 H new ATOM 0 HB2 ARG X 336 8.000 2.454 7.897 1.00 23.12 H new ATOM 0 HB3 ARG X 336 8.484 4.067 7.412 1.00 23.12 H new ATOM 0 HG2 ARG X 336 6.882 3.388 9.921 1.00 61.43 H new ATOM 0 HG3 ARG X 336 8.596 3.751 9.878 1.00 61.43 H new ATOM 0 HD2 ARG X 336 8.100 6.041 9.016 1.00 71.53 H new ATOM 0 HD3 ARG X 336 6.385 5.682 9.029 1.00 71.53 H new ATOM 0 HE ARG X 336 7.420 5.197 11.653 1.00 3.12 H new ATOM 0 HH11 ARG X 336 6.764 7.916 9.464 1.00 62.11 H new ATOM 0 HH12 ARG X 336 6.518 9.062 10.786 1.00 62.11 H new ATOM 0 HH21 ARG X 336 7.110 6.693 13.316 1.00 61.12 H new ATOM 0 HH22 ARG X 336 6.713 8.373 12.943 1.00 61.12 H new ATOM 401 N CYS X 337 6.093 2.283 5.123 1.00 42.44 N ATOM 402 CA CYS X 337 6.154 1.922 3.700 1.00 2.33 C ATOM 403 C CYS X 337 5.467 2.995 2.835 1.00 43.43 C ATOM 404 O CYS X 337 4.274 3.270 3.021 1.00 20.10 O ATOM 405 CB CYS X 337 5.483 0.549 3.496 1.00 74.14 C ATOM 406 SG CYS X 337 5.330 0.005 1.768 1.00 15.14 S ATOM 0 H CYS X 337 5.619 1.586 5.697 1.00 42.44 H new ATOM 0 HA CYS X 337 7.197 1.863 3.390 1.00 2.33 H new ATOM 0 HB2 CYS X 337 6.053 -0.200 4.046 1.00 74.14 H new ATOM 0 HB3 CYS X 337 4.487 0.581 3.939 1.00 74.14 H new ATOM 0 HG CYS X 337 4.151 0.316 1.318 1.00 15.14 H new ATOM 411 N GLU X 338 6.241 3.605 1.918 1.00 34.14 N ATOM 412 CA GLU X 338 5.744 4.643 1.000 1.00 23.31 C ATOM 413 C GLU X 338 4.670 4.071 0.067 1.00 62.13 C ATOM 414 O GLU X 338 3.711 4.763 -0.293 1.00 13.31 O ATOM 415 CB GLU X 338 6.895 5.238 0.151 1.00 12.21 C ATOM 416 CG GLU X 338 8.010 5.929 0.964 1.00 24.52 C ATOM 417 CD GLU X 338 9.043 6.639 0.070 1.00 34.20 C ATOM 418 OE1 GLU X 338 8.797 7.794 -0.346 1.00 43.34 O ATOM 419 OE2 GLU X 338 10.091 6.042 -0.252 1.00 41.04 O ATOM 0 H GLU X 338 7.230 3.390 1.794 1.00 34.14 H new ATOM 0 HA GLU X 338 5.310 5.436 1.609 1.00 23.31 H new ATOM 0 HB2 GLU X 338 7.340 4.439 -0.443 1.00 12.21 H new ATOM 0 HB3 GLU X 338 6.475 5.960 -0.549 1.00 12.21 H new ATOM 0 HG2 GLU X 338 7.563 6.655 1.643 1.00 24.52 H new ATOM 0 HG3 GLU X 338 8.518 5.187 1.580 1.00 24.52 H new ATOM 426 N PHE X 339 4.865 2.800 -0.331 1.00 14.42 N ATOM 427 CA PHE X 339 3.914 2.074 -1.177 1.00 1.05 C ATOM 428 C PHE X 339 2.642 1.778 -0.367 1.00 62.15 C ATOM 429 O PHE X 339 2.701 1.139 0.701 1.00 54.23 O ATOM 430 CB PHE X 339 4.544 0.770 -1.715 1.00 31.22 C ATOM 431 CG PHE X 339 5.861 0.976 -2.458 1.00 32.51 C ATOM 432 CD1 PHE X 339 5.910 1.741 -3.626 1.00 12.35 C ATOM 433 CD2 PHE X 339 7.052 0.412 -1.985 1.00 52.03 C ATOM 434 CE1 PHE X 339 7.105 1.931 -4.294 1.00 4.41 C ATOM 435 CE2 PHE X 339 8.241 0.603 -2.657 1.00 32.23 C ATOM 436 CZ PHE X 339 8.269 1.363 -3.807 1.00 22.13 C ATOM 0 H PHE X 339 5.686 2.253 -0.073 1.00 14.42 H new ATOM 0 HA PHE X 339 3.653 2.690 -2.038 1.00 1.05 H new ATOM 0 HB2 PHE X 339 4.712 0.089 -0.881 1.00 31.22 H new ATOM 0 HB3 PHE X 339 3.833 0.285 -2.384 1.00 31.22 H new ATOM 0 HD1 PHE X 339 5.005 2.188 -4.011 1.00 12.35 H new ATOM 0 HD2 PHE X 339 7.039 -0.180 -1.082 1.00 52.03 H new ATOM 0 HE1 PHE X 339 7.130 2.523 -5.197 1.00 4.41 H new ATOM 0 HE2 PHE X 339 9.151 0.157 -2.282 1.00 32.23 H new ATOM 0 HZ PHE X 339 9.202 1.515 -4.329 1.00 22.13 H new ATOM 446 N VAL X 340 1.508 2.269 -0.874 1.00 51.32 N ATOM 447 CA VAL X 340 0.226 2.223 -0.177 1.00 45.13 C ATOM 448 C VAL X 340 -0.421 0.840 -0.326 1.00 44.32 C ATOM 449 O VAL X 340 -0.454 0.256 -1.416 1.00 2.03 O ATOM 450 CB VAL X 340 -0.744 3.328 -0.702 1.00 45.02 C ATOM 451 CG1 VAL X 340 -2.039 3.387 0.147 1.00 21.34 C ATOM 452 CG2 VAL X 340 -0.039 4.706 -0.736 1.00 64.22 C ATOM 0 H VAL X 340 1.457 2.714 -1.790 1.00 51.32 H new ATOM 0 HA VAL X 340 0.417 2.411 0.879 1.00 45.13 H new ATOM 0 HB VAL X 340 -1.029 3.067 -1.721 1.00 45.02 H new ATOM 0 HG11 VAL X 340 -2.694 4.166 -0.243 1.00 21.34 H new ATOM 0 HG12 VAL X 340 -2.550 2.425 0.099 1.00 21.34 H new ATOM 0 HG13 VAL X 340 -1.785 3.612 1.183 1.00 21.34 H new ATOM 0 HG21 VAL X 340 -0.733 5.461 -1.105 1.00 64.22 H new ATOM 0 HG22 VAL X 340 0.287 4.973 0.269 1.00 64.22 H new ATOM 0 HG23 VAL X 340 0.827 4.656 -1.396 1.00 64.22 H new ATOM 462 N HIS X 341 -0.954 0.347 0.783 1.00 2.12 N ATOM 463 CA HIS X 341 -1.426 -1.030 0.914 1.00 2.31 C ATOM 464 C HIS X 341 -2.881 -1.146 0.439 1.00 43.14 C ATOM 465 O HIS X 341 -3.702 -0.304 0.828 1.00 63.54 O ATOM 466 CB HIS X 341 -1.268 -1.456 2.398 1.00 64.31 C ATOM 467 CG HIS X 341 0.118 -1.162 2.919 1.00 52.34 C ATOM 468 ND1 HIS X 341 1.320 -1.375 2.332 1.00 1.10 N flip ATOM 469 CD2 HIS X 341 0.393 -0.549 4.114 1.00 4.15 C flip ATOM 470 CE1 HIS X 341 2.335 -0.876 3.134 1.00 14.20 C flip ATOM 471 NE2 HIS X 341 1.721 -0.389 4.199 1.00 0.33 N flip ATOM 0 H HIS X 341 -1.074 0.899 1.632 1.00 2.12 H new ATOM 0 HA HIS X 341 -0.836 -1.698 0.286 1.00 2.31 H new ATOM 0 HB2 HIS X 341 -2.004 -0.932 3.007 1.00 64.31 H new ATOM 0 HB3 HIS X 341 -1.475 -2.522 2.495 1.00 64.31 H new ATOM 0 HD1 HIS X 341 1.458 -1.835 1.432 1.00 1.10 H new ATOM 0 HD2 HIS X 341 -0.332 -0.248 4.856 1.00 4.15 H new ATOM 0 HE1 HIS X 341 3.396 -0.883 2.933 1.00 14.20 H new ATOM 479 N PRO X 342 -3.222 -2.171 -0.426 1.00 14.14 N ATOM 480 CA PRO X 342 -4.628 -2.442 -0.859 1.00 0.44 C ATOM 481 C PRO X 342 -5.538 -2.692 0.360 1.00 3.13 C ATOM 482 O PRO X 342 -6.737 -2.392 0.342 1.00 53.25 O ATOM 483 CB PRO X 342 -4.501 -3.703 -1.763 1.00 1.03 C ATOM 484 CG PRO X 342 -3.179 -4.312 -1.389 1.00 51.23 C ATOM 485 CD PRO X 342 -2.281 -3.138 -1.053 1.00 24.40 C ATOM 0 HA PRO X 342 -5.084 -1.605 -1.388 1.00 0.44 H new ATOM 0 HB2 PRO X 342 -5.321 -4.399 -1.588 1.00 1.03 H new ATOM 0 HB3 PRO X 342 -4.529 -3.437 -2.820 1.00 1.03 H new ATOM 0 HG2 PRO X 342 -3.282 -4.985 -0.538 1.00 51.23 H new ATOM 0 HG3 PRO X 342 -2.769 -4.899 -2.211 1.00 51.23 H new ATOM 0 HD2 PRO X 342 -1.480 -3.424 -0.371 1.00 24.40 H new ATOM 0 HD3 PRO X 342 -1.808 -2.723 -1.943 1.00 24.40 H new