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 -143:sc= -2.73! USER MOD Set 1.2: X 322 ASN : amide:sc= -0.041 K(o=-4.4,f=-6.8) USER MOD Set 1.3: X 331 CYS SG : rot 64:sc= 0.506 USER MOD Set 1.4: X 337 CYS SG : rot 151:sc= -0.217 USER MOD Set 1.5: X 341 HIS :FLIP no HE2:sc= -1.91 F(o=-8.2!,f=-4.4) USER MOD Single : X 318 LYS NZ :NH3+ 173:sc= -0.0159 (180deg=-0.0945) USER MOD Single : X 321 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 328 THR OG1 : rot 180:sc= -0.152 USER MOD Single : X 333 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 110 N LYS X 318 0.263 2.910 -5.069 1.00 52.32 N ATOM 111 CA LYS X 318 1.610 2.322 -5.151 1.00 14.22 C ATOM 112 C LYS X 318 1.545 0.960 -4.446 1.00 61.43 C ATOM 113 O LYS X 318 1.851 0.849 -3.262 1.00 74.12 O ATOM 114 CB LYS X 318 2.686 3.259 -4.502 1.00 43.24 C ATOM 115 CG LYS X 318 2.941 4.610 -5.230 1.00 51.23 C ATOM 116 CD LYS X 318 1.759 5.601 -5.157 1.00 33.32 C ATOM 117 CE LYS X 318 2.038 6.925 -5.886 1.00 45.52 C ATOM 118 NZ LYS X 318 2.338 6.727 -7.333 1.00 3.40 N ATOM 0 HA LYS X 318 1.913 2.199 -6.191 1.00 14.22 H new ATOM 0 HB2 LYS X 318 2.382 3.473 -3.477 1.00 43.24 H new ATOM 0 HB3 LYS X 318 3.629 2.714 -4.448 1.00 43.24 H new ATOM 0 HG2 LYS X 318 3.823 5.082 -4.798 1.00 51.23 H new ATOM 0 HG3 LYS X 318 3.168 4.409 -6.277 1.00 51.23 H new ATOM 0 HD2 LYS X 318 0.874 5.134 -5.589 1.00 33.32 H new ATOM 0 HD3 LYS X 318 1.531 5.809 -4.112 1.00 33.32 H new ATOM 0 HE2 LYS X 318 1.174 7.582 -5.784 1.00 45.52 H new ATOM 0 HE3 LYS X 318 2.879 7.428 -5.409 1.00 45.52 H new ATOM 0 HZ1 LYS X 318 2.402 7.652 -7.804 1.00 3.40 H new ATOM 0 HZ2 LYS X 318 3.243 6.224 -7.434 1.00 3.40 H new ATOM 0 HZ3 LYS X 318 1.579 6.167 -7.771 1.00 3.40 H new ATOM 132 N LEU X 319 1.075 -0.056 -5.182 1.00 52.45 N ATOM 133 CA LEU X 319 0.631 -1.336 -4.608 1.00 44.11 C ATOM 134 C LEU X 319 1.822 -2.158 -4.081 1.00 64.21 C ATOM 135 O LEU X 319 2.802 -2.384 -4.797 1.00 54.01 O ATOM 136 CB LEU X 319 -0.202 -2.114 -5.672 1.00 33.14 C ATOM 137 CG LEU X 319 -0.928 -3.434 -5.197 1.00 54.15 C ATOM 138 CD1 LEU X 319 -2.274 -3.635 -5.932 1.00 23.12 C ATOM 139 CD2 LEU X 319 -0.035 -4.693 -5.360 1.00 12.40 C ATOM 0 H LEU X 319 0.991 -0.014 -6.198 1.00 52.45 H new ATOM 0 HA LEU X 319 -0.008 -1.144 -3.746 1.00 44.11 H new ATOM 0 HB2 LEU X 319 -0.958 -1.437 -6.070 1.00 33.14 H new ATOM 0 HB3 LEU X 319 0.461 -2.372 -6.498 1.00 33.14 H new ATOM 0 HG LEU X 319 -1.127 -3.307 -4.133 1.00 54.15 H new ATOM 0 HD11 LEU X 319 -2.747 -4.552 -5.581 1.00 23.12 H new ATOM 0 HD12 LEU X 319 -2.930 -2.788 -5.729 1.00 23.12 H new ATOM 0 HD13 LEU X 319 -2.096 -3.706 -7.005 1.00 23.12 H new ATOM 0 HD21 LEU X 319 -0.581 -5.573 -5.019 1.00 12.40 H new ATOM 0 HD22 LEU X 319 0.233 -4.816 -6.409 1.00 12.40 H new ATOM 0 HD23 LEU X 319 0.871 -4.576 -4.766 1.00 12.40 H new ATOM 151 N CYS X 320 1.733 -2.579 -2.807 1.00 74.44 N ATOM 152 CA CYS X 320 2.716 -3.468 -2.187 1.00 41.43 C ATOM 153 C CYS X 320 2.473 -4.918 -2.629 1.00 0.10 C ATOM 154 O CYS X 320 1.387 -5.479 -2.379 1.00 21.21 O ATOM 155 CB CYS X 320 2.644 -3.363 -0.652 1.00 22.52 C ATOM 156 SG CYS X 320 3.059 -1.717 -0.026 1.00 60.24 S ATOM 0 H CYS X 320 0.974 -2.309 -2.182 1.00 74.44 H new ATOM 0 HA CYS X 320 3.711 -3.163 -2.510 1.00 41.43 H new ATOM 0 HB2 CYS X 320 1.638 -3.626 -0.324 1.00 22.52 H new ATOM 0 HB3 CYS X 320 3.324 -4.093 -0.213 1.00 22.52 H new ATOM 0 HG CYS X 320 3.715 -1.830 1.091 1.00 60.24 H new ATOM 161 N LYS X 321 3.491 -5.513 -3.281 1.00 61.45 N ATOM 162 CA LYS X 321 3.512 -6.948 -3.626 1.00 24.43 C ATOM 163 C LYS X 321 3.437 -7.817 -2.348 1.00 24.32 C ATOM 164 O LYS X 321 2.989 -8.964 -2.392 1.00 2.01 O ATOM 165 CB LYS X 321 4.797 -7.296 -4.424 1.00 22.41 C ATOM 166 CG LYS X 321 6.115 -7.037 -3.655 1.00 32.21 C ATOM 167 CD LYS X 321 7.368 -7.512 -4.426 1.00 24.21 C ATOM 168 CE LYS X 321 7.601 -6.743 -5.729 1.00 14.43 C ATOM 169 NZ LYS X 321 8.803 -7.244 -6.457 1.00 2.03 N ATOM 0 H LYS X 321 4.325 -5.010 -3.584 1.00 61.45 H new ATOM 0 HA LYS X 321 2.641 -7.160 -4.247 1.00 24.43 H new ATOM 0 HB2 LYS X 321 4.758 -8.347 -4.712 1.00 22.41 H new ATOM 0 HB3 LYS X 321 4.807 -6.714 -5.345 1.00 22.41 H new ATOM 0 HG2 LYS X 321 6.205 -5.971 -3.448 1.00 32.21 H new ATOM 0 HG3 LYS X 321 6.073 -7.546 -2.692 1.00 32.21 H new ATOM 0 HD2 LYS X 321 8.244 -7.403 -3.786 1.00 24.21 H new ATOM 0 HD3 LYS X 321 7.267 -8.574 -4.651 1.00 24.21 H new ATOM 0 HE2 LYS X 321 6.723 -6.836 -6.368 1.00 14.43 H new ATOM 0 HE3 LYS X 321 7.724 -5.683 -5.509 1.00 14.43 H new ATOM 0 HZ1 LYS X 321 8.929 -6.700 -7.334 1.00 2.03 H new ATOM 0 HZ2 LYS X 321 9.644 -7.132 -5.856 1.00 2.03 H new ATOM 0 HZ3 LYS X 321 8.674 -8.250 -6.689 1.00 2.03 H new ATOM 183 N ASN X 322 3.885 -7.219 -1.220 1.00 11.13 N ATOM 184 CA ASN X 322 3.877 -7.844 0.116 1.00 33.21 C ATOM 185 C ASN X 322 2.446 -8.248 0.508 1.00 23.53 C ATOM 186 O ASN X 322 2.198 -9.374 0.905 1.00 54.12 O ATOM 187 CB ASN X 322 4.425 -6.837 1.169 1.00 24.33 C ATOM 188 CG ASN X 322 5.785 -6.228 0.795 1.00 40.13 C ATOM 189 OD1 ASN X 322 5.850 -5.253 0.041 1.00 62.33 O ATOM 190 ND2 ASN X 322 6.870 -6.759 1.342 1.00 42.42 N ATOM 0 H ASN X 322 4.268 -6.273 -1.216 1.00 11.13 H new ATOM 0 HA ASN X 322 4.507 -8.733 0.088 1.00 33.21 H new ATOM 0 HB2 ASN X 322 3.701 -6.033 1.300 1.00 24.33 H new ATOM 0 HB3 ASN X 322 4.516 -7.344 2.130 1.00 24.33 H new ATOM 0 HD21 ASN X 322 7.788 -6.362 1.143 1.00 42.42 H new ATOM 0 HD22 ASN X 322 6.786 -7.565 1.962 1.00 42.42 H new ATOM 197 N PHE X 323 1.501 -7.317 0.305 1.00 43.23 N ATOM 198 CA PHE X 323 0.079 -7.508 0.669 1.00 13.13 C ATOM 199 C PHE X 323 -0.726 -8.166 -0.458 1.00 11.23 C ATOM 200 O PHE X 323 -1.829 -8.667 -0.210 1.00 64.41 O ATOM 201 CB PHE X 323 -0.556 -6.153 1.094 1.00 2.41 C ATOM 202 CG PHE X 323 -0.158 -5.725 2.508 1.00 22.32 C ATOM 203 CD1 PHE X 323 1.082 -5.146 2.765 1.00 61.13 C ATOM 204 CD2 PHE X 323 -1.022 -5.935 3.587 1.00 24.52 C ATOM 205 CE1 PHE X 323 1.445 -4.788 4.052 1.00 34.41 C ATOM 206 CE2 PHE X 323 -0.657 -5.573 4.867 1.00 0.24 C ATOM 207 CZ PHE X 323 0.576 -5.001 5.101 1.00 3.11 C ATOM 0 H PHE X 323 1.696 -6.409 -0.116 1.00 43.23 H new ATOM 0 HA PHE X 323 0.046 -8.192 1.517 1.00 13.13 H new ATOM 0 HB2 PHE X 323 -0.255 -5.379 0.388 1.00 2.41 H new ATOM 0 HB3 PHE X 323 -1.642 -6.233 1.036 1.00 2.41 H new ATOM 0 HD1 PHE X 323 1.769 -4.974 1.950 1.00 61.13 H new ATOM 0 HD2 PHE X 323 -1.988 -6.387 3.416 1.00 24.52 H new ATOM 0 HE1 PHE X 323 2.411 -4.341 4.235 1.00 34.41 H new ATOM 0 HE2 PHE X 323 -1.339 -5.738 5.688 1.00 0.24 H new ATOM 0 HZ PHE X 323 0.860 -4.720 6.104 1.00 3.11 H new ATOM 217 N ALA X 324 -0.187 -8.144 -1.687 1.00 61.52 N ATOM 218 CA ALA X 324 -0.791 -8.845 -2.838 1.00 52.34 C ATOM 219 C ALA X 324 -0.742 -10.370 -2.595 1.00 3.52 C ATOM 220 O ALA X 324 0.219 -10.865 -1.999 1.00 41.33 O ATOM 221 CB ALA X 324 -0.070 -8.466 -4.144 1.00 1.02 C ATOM 0 H ALA X 324 0.673 -7.645 -1.913 1.00 61.52 H new ATOM 0 HA ALA X 324 -1.833 -8.540 -2.939 1.00 52.34 H new ATOM 0 HB1 ALA X 324 -0.530 -8.993 -4.980 1.00 1.02 H new ATOM 0 HB2 ALA X 324 -0.150 -7.391 -4.305 1.00 1.02 H new ATOM 0 HB3 ALA X 324 0.981 -8.745 -4.074 1.00 1.02 H new ATOM 227 N ARG X 325 -1.794 -11.088 -3.039 1.00 62.31 N ATOM 228 CA ARG X 325 -1.965 -12.540 -2.793 1.00 51.02 C ATOM 229 C ARG X 325 -0.800 -13.353 -3.406 1.00 40.43 C ATOM 230 O ARG X 325 -0.440 -13.158 -4.564 1.00 11.44 O ATOM 231 CB ARG X 325 -3.346 -13.022 -3.331 1.00 60.22 C ATOM 232 CG ARG X 325 -3.666 -14.532 -3.137 1.00 41.54 C ATOM 233 CD ARG X 325 -3.509 -15.021 -1.679 1.00 5.13 C ATOM 234 NE ARG X 325 -4.297 -14.235 -0.709 1.00 72.25 N ATOM 235 CZ ARG X 325 -4.644 -14.647 0.530 1.00 21.33 C ATOM 236 NH1 ARG X 325 -4.290 -15.857 0.995 1.00 0.12 N ATOM 237 NH2 ARG X 325 -5.334 -13.821 1.311 1.00 63.32 N ATOM 0 H ARG X 325 -2.554 -10.677 -3.581 1.00 62.31 H new ATOM 0 HA ARG X 325 -1.944 -12.712 -1.717 1.00 51.02 H new ATOM 0 HB2 ARG X 325 -4.127 -12.440 -2.842 1.00 60.22 H new ATOM 0 HB3 ARG X 325 -3.398 -12.794 -4.396 1.00 60.22 H new ATOM 0 HG2 ARG X 325 -4.687 -14.722 -3.466 1.00 41.54 H new ATOM 0 HG3 ARG X 325 -3.009 -15.118 -3.780 1.00 41.54 H new ATOM 0 HD2 ARG X 325 -3.812 -16.066 -1.620 1.00 5.13 H new ATOM 0 HD3 ARG X 325 -2.456 -14.978 -1.400 1.00 5.13 H new ATOM 0 HE ARG X 325 -4.604 -13.306 -0.997 1.00 72.25 H new ATOM 0 HH11 ARG X 325 -3.746 -16.490 0.408 1.00 0.12 H new ATOM 0 HH12 ARG X 325 -4.565 -16.143 1.935 1.00 0.12 H new ATOM 0 HH21 ARG X 325 -5.592 -12.894 0.971 1.00 63.32 H new ATOM 0 HH22 ARG X 325 -5.605 -14.114 2.250 1.00 63.32 H new ATOM 251 N GLY X 326 -0.230 -14.264 -2.598 1.00 23.35 N ATOM 252 CA GLY X 326 1.057 -14.901 -2.898 1.00 31.14 C ATOM 253 C GLY X 326 2.194 -14.225 -2.140 1.00 25.12 C ATOM 254 O GLY X 326 3.339 -14.699 -2.162 1.00 22.34 O ATOM 0 H GLY X 326 -0.650 -14.576 -1.722 1.00 23.35 H new ATOM 0 HA2 GLY X 326 1.015 -15.957 -2.631 1.00 31.14 H new ATOM 0 HA3 GLY X 326 1.250 -14.851 -3.970 1.00 31.14 H new ATOM 258 N GLY X 327 1.856 -13.114 -1.450 1.00 24.21 N ATOM 259 CA GLY X 327 2.794 -12.342 -0.654 1.00 41.21 C ATOM 260 C GLY X 327 2.869 -12.801 0.794 1.00 0.32 C ATOM 261 O GLY X 327 2.061 -13.628 1.246 1.00 73.31 O ATOM 0 H GLY X 327 0.909 -12.736 -1.440 1.00 24.21 H new ATOM 0 HA2 GLY X 327 3.785 -12.412 -1.103 1.00 41.21 H new ATOM 0 HA3 GLY X 327 2.505 -11.291 -0.681 1.00 41.21 H new ATOM 265 N THR X 328 3.852 -12.242 1.516 1.00 74.45 N ATOM 266 CA THR X 328 4.104 -12.553 2.939 1.00 52.02 C ATOM 267 C THR X 328 3.157 -11.754 3.865 1.00 34.32 C ATOM 268 O THR X 328 2.971 -12.114 5.029 1.00 44.13 O ATOM 269 CB THR X 328 5.612 -12.289 3.295 1.00 65.34 C ATOM 270 OG1 THR X 328 5.888 -12.579 4.682 1.00 51.24 O ATOM 271 CG2 THR X 328 6.052 -10.849 2.977 1.00 24.43 C ATOM 0 H THR X 328 4.501 -11.556 1.130 1.00 74.45 H new ATOM 0 HA THR X 328 3.895 -13.610 3.101 1.00 52.02 H new ATOM 0 HB THR X 328 6.188 -12.966 2.665 1.00 65.34 H new ATOM 0 HG1 THR X 328 6.834 -12.406 4.870 1.00 51.24 H new ATOM 0 HG21 THR X 328 7.102 -10.722 3.242 1.00 24.43 H new ATOM 0 HG22 THR X 328 5.921 -10.655 1.912 1.00 24.43 H new ATOM 0 HG23 THR X 328 5.446 -10.148 3.551 1.00 24.43 H new ATOM 279 N GLY X 329 2.559 -10.675 3.325 1.00 42.43 N ATOM 280 CA GLY X 329 1.645 -9.795 4.073 1.00 12.44 C ATOM 281 C GLY X 329 2.367 -8.753 4.926 1.00 3.30 C ATOM 282 O GLY X 329 1.736 -7.900 5.545 1.00 41.43 O ATOM 0 H GLY X 329 2.697 -10.390 2.356 1.00 42.43 H new ATOM 0 HA2 GLY X 329 0.987 -9.285 3.369 1.00 12.44 H new ATOM 0 HA3 GLY X 329 1.011 -10.405 4.717 1.00 12.44 H new ATOM 286 N PHE X 330 3.699 -8.843 4.956 1.00 64.43 N ATOM 287 CA PHE X 330 4.576 -7.966 5.744 1.00 60.34 C ATOM 288 C PHE X 330 5.387 -7.064 4.807 1.00 52.13 C ATOM 289 O PHE X 330 6.188 -7.565 4.011 1.00 51.01 O ATOM 290 CB PHE X 330 5.549 -8.823 6.605 1.00 24.40 C ATOM 291 CG PHE X 330 4.872 -9.718 7.646 1.00 20.54 C ATOM 292 CD1 PHE X 330 4.810 -11.103 7.479 1.00 13.34 C ATOM 293 CD2 PHE X 330 4.308 -9.170 8.797 1.00 12.42 C ATOM 294 CE1 PHE X 330 4.205 -11.907 8.430 1.00 71.43 C ATOM 295 CE2 PHE X 330 3.703 -9.976 9.746 1.00 12.45 C ATOM 296 CZ PHE X 330 3.654 -11.342 9.562 1.00 14.02 C ATOM 0 H PHE X 330 4.212 -9.544 4.421 1.00 64.43 H new ATOM 0 HA PHE X 330 3.961 -7.349 6.400 1.00 60.34 H new ATOM 0 HB2 PHE X 330 6.143 -9.450 5.940 1.00 24.40 H new ATOM 0 HB3 PHE X 330 6.242 -8.155 7.117 1.00 24.40 H new ATOM 0 HD1 PHE X 330 5.240 -11.553 6.596 1.00 13.34 H new ATOM 0 HD2 PHE X 330 4.344 -8.102 8.951 1.00 12.42 H new ATOM 0 HE1 PHE X 330 4.164 -12.977 8.286 1.00 71.43 H new ATOM 0 HE2 PHE X 330 3.269 -9.535 10.631 1.00 12.45 H new ATOM 0 HZ PHE X 330 3.184 -11.970 10.304 1.00 14.02 H new ATOM 306 N CYS X 331 5.146 -5.745 4.870 1.00 15.04 N ATOM 307 CA CYS X 331 6.036 -4.748 4.253 1.00 3.22 C ATOM 308 C CYS X 331 7.226 -4.479 5.203 1.00 1.03 C ATOM 309 O CYS X 331 7.008 -4.320 6.407 1.00 52.24 O ATOM 310 CB CYS X 331 5.278 -3.441 3.937 1.00 40.12 C ATOM 311 SG CYS X 331 4.125 -3.587 2.542 1.00 41.23 S ATOM 0 H CYS X 331 4.338 -5.342 5.345 1.00 15.04 H new ATOM 0 HA CYS X 331 6.408 -5.140 3.307 1.00 3.22 H new ATOM 0 HB2 CYS X 331 4.725 -3.128 4.823 1.00 40.12 H new ATOM 0 HB3 CYS X 331 6.001 -2.655 3.719 1.00 40.12 H new ATOM 0 HG CYS X 331 3.189 -4.438 2.840 1.00 41.23 H new ATOM 316 N PRO X 332 8.491 -4.376 4.678 1.00 60.21 N ATOM 317 CA PRO X 332 9.709 -4.276 5.536 1.00 40.42 C ATOM 318 C PRO X 332 9.771 -2.961 6.348 1.00 65.51 C ATOM 319 O PRO X 332 10.466 -2.880 7.363 1.00 3.44 O ATOM 320 CB PRO X 332 10.862 -4.394 4.507 1.00 60.13 C ATOM 321 CG PRO X 332 10.284 -3.893 3.217 1.00 62.31 C ATOM 322 CD PRO X 332 8.835 -4.337 3.226 1.00 23.20 C ATOM 0 HA PRO X 332 9.743 -5.043 6.310 1.00 40.42 H new ATOM 0 HB2 PRO X 332 11.724 -3.800 4.810 1.00 60.13 H new ATOM 0 HB3 PRO X 332 11.203 -5.425 4.413 1.00 60.13 H new ATOM 0 HG2 PRO X 332 10.362 -2.808 3.147 1.00 62.31 H new ATOM 0 HG3 PRO X 332 10.817 -4.307 2.361 1.00 62.31 H new ATOM 0 HD2 PRO X 332 8.198 -3.640 2.681 1.00 23.20 H new ATOM 0 HD3 PRO X 332 8.712 -5.314 2.758 1.00 23.20 H new ATOM 330 N TYR X 333 9.029 -1.943 5.883 1.00 23.43 N ATOM 331 CA TYR X 333 8.930 -0.624 6.541 1.00 4.35 C ATOM 332 C TYR X 333 7.698 -0.546 7.473 1.00 12.03 C ATOM 333 O TYR X 333 7.616 0.348 8.326 1.00 20.54 O ATOM 334 CB TYR X 333 8.862 0.483 5.465 1.00 12.04 C ATOM 335 CG TYR X 333 10.029 0.466 4.467 1.00 54.11 C ATOM 336 CD1 TYR X 333 9.866 -0.005 3.155 1.00 25.25 C ATOM 337 CD2 TYR X 333 11.295 0.905 4.845 1.00 63.51 C ATOM 338 CE1 TYR X 333 10.928 -0.028 2.267 1.00 55.41 C ATOM 339 CE2 TYR X 333 12.353 0.887 3.959 1.00 54.21 C ATOM 340 CZ TYR X 333 12.167 0.417 2.677 1.00 2.41 C ATOM 341 OH TYR X 333 13.230 0.393 1.795 1.00 24.31 O ATOM 0 H TYR X 333 8.474 -2.010 5.030 1.00 23.43 H new ATOM 0 HA TYR X 333 9.816 -0.480 7.159 1.00 4.35 H new ATOM 0 HB2 TYR X 333 7.927 0.381 4.914 1.00 12.04 H new ATOM 0 HB3 TYR X 333 8.837 1.454 5.960 1.00 12.04 H new ATOM 0 HD1 TYR X 333 8.896 -0.355 2.833 1.00 25.25 H new ATOM 0 HD2 TYR X 333 11.452 1.266 5.851 1.00 63.51 H new ATOM 0 HE1 TYR X 333 10.787 -0.392 1.260 1.00 55.41 H new ATOM 0 HE2 TYR X 333 13.325 1.241 4.270 1.00 54.21 H new ATOM 0 HH TYR X 333 14.031 0.741 2.239 1.00 24.31 H new ATOM 351 N GLY X 334 6.733 -1.468 7.275 1.00 74.52 N ATOM 352 CA GLY X 334 5.523 -1.549 8.101 1.00 55.33 C ATOM 353 C GLY X 334 4.583 -0.352 7.930 1.00 53.34 C ATOM 354 O GLY X 334 3.933 -0.215 6.890 1.00 22.43 O ATOM 0 H GLY X 334 6.776 -2.173 6.539 1.00 74.52 H new ATOM 0 HA2 GLY X 334 4.983 -2.463 7.852 1.00 55.33 H new ATOM 0 HA3 GLY X 334 5.813 -1.626 9.149 1.00 55.33 H new ATOM 358 N LEU X 335 4.540 0.522 8.961 1.00 12.54 N ATOM 359 CA LEU X 335 3.699 1.745 8.967 1.00 4.42 C ATOM 360 C LEU X 335 4.312 2.825 8.062 1.00 43.42 C ATOM 361 O LEU X 335 3.593 3.586 7.402 1.00 35.31 O ATOM 362 CB LEU X 335 3.534 2.297 10.415 1.00 14.14 C ATOM 363 CG LEU X 335 2.609 3.554 10.584 1.00 3.33 C ATOM 364 CD1 LEU X 335 1.178 3.295 10.058 1.00 71.21 C ATOM 365 CD2 LEU X 335 2.592 4.038 12.051 1.00 75.42 C ATOM 0 H LEU X 335 5.087 0.401 9.813 1.00 12.54 H new ATOM 0 HA LEU X 335 2.715 1.478 8.582 1.00 4.42 H new ATOM 0 HB2 LEU X 335 3.141 1.497 11.042 1.00 14.14 H new ATOM 0 HB3 LEU X 335 4.523 2.547 10.800 1.00 14.14 H new ATOM 0 HG LEU X 335 3.032 4.352 9.973 1.00 3.33 H new ATOM 0 HD11 LEU X 335 0.572 4.191 10.195 1.00 71.21 H new ATOM 0 HD12 LEU X 335 1.220 3.044 8.998 1.00 71.21 H new ATOM 0 HD13 LEU X 335 0.732 2.468 10.610 1.00 71.21 H new ATOM 0 HD21 LEU X 335 1.944 4.910 12.139 1.00 75.42 H new ATOM 0 HD22 LEU X 335 2.217 3.241 12.693 1.00 75.42 H new ATOM 0 HD23 LEU X 335 3.603 4.306 12.358 1.00 75.42 H new ATOM 377 N ARG X 336 5.651 2.863 8.021 1.00 4.41 N ATOM 378 CA ARG X 336 6.404 3.838 7.214 1.00 64.22 C ATOM 379 C ARG X 336 6.626 3.342 5.768 1.00 0.30 C ATOM 380 O ARG X 336 7.533 3.825 5.083 1.00 52.02 O ATOM 381 CB ARG X 336 7.764 4.152 7.889 1.00 23.12 C ATOM 382 CG ARG X 336 7.671 4.858 9.263 1.00 61.43 C ATOM 383 CD ARG X 336 9.042 5.358 9.748 1.00 71.53 C ATOM 384 NE ARG X 336 9.660 6.264 8.768 1.00 3.12 N ATOM 385 CZ ARG X 336 10.942 6.673 8.771 1.00 13.22 C ATOM 386 NH1 ARG X 336 11.804 6.268 9.710 1.00 62.11 N ATOM 387 NH2 ARG X 336 11.362 7.482 7.804 1.00 61.12 N ATOM 0 H ARG X 336 6.244 2.220 8.545 1.00 4.41 H new ATOM 0 HA ARG X 336 5.809 4.750 7.159 1.00 64.22 H new ATOM 0 HB2 ARG X 336 8.313 3.219 8.015 1.00 23.12 H new ATOM 0 HB3 ARG X 336 8.349 4.778 7.216 1.00 23.12 H new ATOM 0 HG2 ARG X 336 6.982 5.700 9.192 1.00 61.43 H new ATOM 0 HG3 ARG X 336 7.256 4.168 9.998 1.00 61.43 H new ATOM 0 HD2 ARG X 336 8.926 5.874 10.701 1.00 71.53 H new ATOM 0 HD3 ARG X 336 9.700 4.507 9.924 1.00 71.53 H new ATOM 0 HE ARG X 336 9.063 6.614 8.019 1.00 3.12 H new ATOM 0 HH11 ARG X 336 11.495 5.634 10.447 1.00 62.11 H new ATOM 0 HH12 ARG X 336 12.771 6.593 9.689 1.00 62.11 H new ATOM 0 HH21 ARG X 336 10.716 7.783 7.075 1.00 61.12 H new ATOM 0 HH22 ARG X 336 12.331 7.802 7.791 1.00 61.12 H new ATOM 401 N CYS X 337 5.808 2.373 5.312 1.00 42.44 N ATOM 402 CA CYS X 337 5.889 1.837 3.950 1.00 2.33 C ATOM 403 C CYS X 337 5.473 2.912 2.929 1.00 43.43 C ATOM 404 O CYS X 337 4.330 3.385 2.935 1.00 20.10 O ATOM 405 CB CYS X 337 4.998 0.584 3.825 1.00 74.14 C ATOM 406 SG CYS X 337 5.132 -0.289 2.236 1.00 15.14 S ATOM 0 H CYS X 337 5.077 1.945 5.880 1.00 42.44 H new ATOM 0 HA CYS X 337 6.919 1.550 3.739 1.00 2.33 H new ATOM 0 HB2 CYS X 337 5.254 -0.108 4.627 1.00 74.14 H new ATOM 0 HB3 CYS X 337 3.959 0.877 3.976 1.00 74.14 H new ATOM 0 HG CYS X 337 4.892 -1.554 2.414 1.00 15.14 H new ATOM 411 N GLU X 338 6.431 3.285 2.063 1.00 34.14 N ATOM 412 CA GLU X 338 6.246 4.325 1.028 1.00 23.31 C ATOM 413 C GLU X 338 5.324 3.850 -0.111 1.00 62.13 C ATOM 414 O GLU X 338 4.851 4.653 -0.919 1.00 13.31 O ATOM 415 CB GLU X 338 7.621 4.757 0.473 1.00 12.21 C ATOM 416 CG GLU X 338 8.456 3.611 -0.119 1.00 24.52 C ATOM 417 CD GLU X 338 9.855 4.052 -0.564 1.00 34.20 C ATOM 418 OE1 GLU X 338 10.689 4.360 0.311 1.00 43.34 O ATOM 419 OE2 GLU X 338 10.131 4.084 -1.774 1.00 41.04 O ATOM 0 H GLU X 338 7.364 2.872 2.059 1.00 34.14 H new ATOM 0 HA GLU X 338 5.758 5.181 1.495 1.00 23.31 H new ATOM 0 HB2 GLU X 338 7.467 5.513 -0.297 1.00 12.21 H new ATOM 0 HB3 GLU X 338 8.190 5.229 1.274 1.00 12.21 H new ATOM 0 HG2 GLU X 338 8.551 2.818 0.623 1.00 24.52 H new ATOM 0 HG3 GLU X 338 7.927 3.187 -0.973 1.00 24.52 H new ATOM 426 N PHE X 339 5.095 2.539 -0.176 1.00 14.42 N ATOM 427 CA PHE X 339 4.105 1.942 -1.068 1.00 1.05 C ATOM 428 C PHE X 339 2.797 1.764 -0.278 1.00 62.15 C ATOM 429 O PHE X 339 2.775 1.046 0.740 1.00 54.23 O ATOM 430 CB PHE X 339 4.635 0.593 -1.620 1.00 31.22 C ATOM 431 CG PHE X 339 5.934 0.733 -2.415 1.00 32.51 C ATOM 432 CD1 PHE X 339 7.172 0.480 -1.819 1.00 12.35 C ATOM 433 CD2 PHE X 339 5.915 1.148 -3.747 1.00 52.03 C ATOM 434 CE1 PHE X 339 8.345 0.642 -2.530 1.00 4.41 C ATOM 435 CE2 PHE X 339 7.092 1.302 -4.456 1.00 32.23 C ATOM 436 CZ PHE X 339 8.305 1.048 -3.847 1.00 22.13 C ATOM 0 H PHE X 339 5.596 1.857 0.394 1.00 14.42 H new ATOM 0 HA PHE X 339 3.916 2.586 -1.927 1.00 1.05 H new ATOM 0 HB2 PHE X 339 4.798 -0.093 -0.789 1.00 31.22 H new ATOM 0 HB3 PHE X 339 3.873 0.145 -2.258 1.00 31.22 H new ATOM 0 HD1 PHE X 339 7.212 0.154 -0.790 1.00 12.35 H new ATOM 0 HD2 PHE X 339 4.970 1.351 -4.230 1.00 52.03 H new ATOM 0 HE1 PHE X 339 9.295 0.450 -2.054 1.00 4.41 H new ATOM 0 HE2 PHE X 339 7.063 1.621 -5.487 1.00 32.23 H new ATOM 0 HZ PHE X 339 9.223 1.167 -4.403 1.00 22.13 H new ATOM 446 N VAL X 340 1.728 2.457 -0.719 1.00 51.32 N ATOM 447 CA VAL X 340 0.418 2.404 -0.050 1.00 45.13 C ATOM 448 C VAL X 340 -0.265 1.066 -0.352 1.00 44.32 C ATOM 449 O VAL X 340 -0.281 0.600 -1.501 1.00 2.03 O ATOM 450 CB VAL X 340 -0.518 3.614 -0.436 1.00 45.02 C ATOM 451 CG1 VAL X 340 -0.791 3.691 -1.952 1.00 21.34 C ATOM 452 CG2 VAL X 340 -1.842 3.592 0.376 1.00 64.22 C ATOM 0 H VAL X 340 1.750 3.062 -1.540 1.00 51.32 H new ATOM 0 HA VAL X 340 0.596 2.488 1.022 1.00 45.13 H new ATOM 0 HB VAL X 340 0.023 4.521 -0.168 1.00 45.02 H new ATOM 0 HG11 VAL X 340 -1.440 4.541 -2.162 1.00 21.34 H new ATOM 0 HG12 VAL X 340 0.152 3.813 -2.486 1.00 21.34 H new ATOM 0 HG13 VAL X 340 -1.278 2.773 -2.281 1.00 21.34 H new ATOM 0 HG21 VAL X 340 -2.462 4.440 0.084 1.00 64.22 H new ATOM 0 HG22 VAL X 340 -2.377 2.664 0.174 1.00 64.22 H new ATOM 0 HG23 VAL X 340 -1.617 3.657 1.441 1.00 64.22 H new ATOM 462 N HIS X 341 -0.794 0.437 0.697 1.00 2.12 N ATOM 463 CA HIS X 341 -1.366 -0.915 0.610 1.00 2.31 C ATOM 464 C HIS X 341 -2.753 -0.842 -0.045 1.00 43.14 C ATOM 465 O HIS X 341 -3.507 0.092 0.241 1.00 63.54 O ATOM 466 CB HIS X 341 -1.413 -1.550 2.028 1.00 64.31 C ATOM 467 CG HIS X 341 -0.108 -1.386 2.751 1.00 52.34 C ATOM 468 ND1 HIS X 341 1.134 -1.646 2.314 1.00 1.10 N flip ATOM 469 CD2 HIS X 341 0.041 -0.817 3.999 1.00 4.15 C flip ATOM 470 CE1 HIS X 341 2.062 -1.244 3.263 1.00 14.20 C flip ATOM 471 NE2 HIS X 341 1.345 -0.748 4.264 1.00 0.33 N flip ATOM 0 H HIS X 341 -0.840 0.845 1.631 1.00 2.12 H new ATOM 0 HA HIS X 341 -0.742 -1.555 -0.014 1.00 2.31 H new ATOM 0 HB2 HIS X 341 -2.211 -1.087 2.608 1.00 64.31 H new ATOM 0 HB3 HIS X 341 -1.653 -2.610 1.945 1.00 64.31 H new ATOM 0 HD1 HIS X 341 1.362 -2.075 1.417 1.00 1.10 H new ATOM 0 HD2 HIS X 341 -0.758 -0.486 4.646 1.00 4.15 H new ATOM 0 HE1 HIS X 341 3.138 -1.319 3.201 1.00 14.20 H new ATOM 479 N PRO X 342 -3.094 -1.785 -0.977 1.00 14.14 N ATOM 480 CA PRO X 342 -4.441 -1.833 -1.595 1.00 0.44 C ATOM 481 C PRO X 342 -5.554 -1.931 -0.528 1.00 3.13 C ATOM 482 O PRO X 342 -6.584 -1.264 -0.637 1.00 53.25 O ATOM 483 CB PRO X 342 -4.387 -3.083 -2.517 1.00 1.03 C ATOM 484 CG PRO X 342 -3.178 -3.855 -2.074 1.00 51.23 C ATOM 485 CD PRO X 342 -2.202 -2.836 -1.537 1.00 24.40 C ATOM 0 HA PRO X 342 -4.682 -0.928 -2.152 1.00 0.44 H new ATOM 0 HB2 PRO X 342 -5.293 -3.682 -2.420 1.00 1.03 H new ATOM 0 HB3 PRO X 342 -4.306 -2.795 -3.565 1.00 1.03 H new ATOM 0 HG2 PRO X 342 -3.441 -4.584 -1.308 1.00 51.23 H new ATOM 0 HG3 PRO X 342 -2.744 -4.410 -2.906 1.00 51.23 H new ATOM 0 HD2 PRO X 342 -1.551 -3.263 -0.774 1.00 24.40 H new ATOM 0 HD3 PRO X 342 -1.556 -2.442 -2.322 1.00 24.40 H new