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 -155:sc= -4.13! USER MOD Set 1.2: X 322 ASN : amide:sc= -3.14! C(o=-5.8!,f=-6.6!) USER MOD Set 1.3: X 331 CYS SG : rot 151:sc= 2.14 USER MOD Set 1.4: X 337 CYS SG : rot 137:sc= 1.38 USER MOD Set 1.5: X 341 HIS : no HE2:sc= -2.04! K(o=-5.8!,f=-7.3) USER MOD Single : X 318 LYS NZ :NH3+ -168:sc= -0.0165 (180deg=-0.163) USER MOD Single : X 321 LYS NZ :NH3+ -141:sc= -0.245 (180deg=-1.96!) USER MOD Single : X 328 THR OG1 : rot 116:sc= 0.337 USER MOD Single : X 333 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 110 N LYS X 318 0.271 2.605 -5.416 1.00 52.32 N ATOM 111 CA LYS X 318 0.888 1.417 -5.999 1.00 14.22 C ATOM 112 C LYS X 318 0.822 0.286 -4.962 1.00 61.43 C ATOM 113 O LYS X 318 1.454 0.381 -3.905 1.00 74.12 O ATOM 114 CB LYS X 318 2.350 1.717 -6.437 1.00 43.24 C ATOM 115 CG LYS X 318 3.080 0.541 -7.106 1.00 51.23 C ATOM 116 CD LYS X 318 2.339 0.019 -8.354 1.00 33.32 C ATOM 117 CE LYS X 318 3.125 -1.078 -9.075 1.00 45.52 C ATOM 118 NZ LYS X 318 4.426 -0.584 -9.611 1.00 3.40 N ATOM 0 HA LYS X 318 0.351 1.111 -6.897 1.00 14.22 H new ATOM 0 HB2 LYS X 318 2.341 2.560 -7.128 1.00 43.24 H new ATOM 0 HB3 LYS X 318 2.920 2.028 -5.561 1.00 43.24 H new ATOM 0 HG2 LYS X 318 4.085 0.855 -7.389 1.00 51.23 H new ATOM 0 HG3 LYS X 318 3.190 -0.271 -6.387 1.00 51.23 H new ATOM 0 HD2 LYS X 318 1.364 -0.369 -8.060 1.00 33.32 H new ATOM 0 HD3 LYS X 318 2.159 0.846 -9.041 1.00 33.32 H new ATOM 0 HE2 LYS X 318 3.308 -1.903 -8.386 1.00 45.52 H new ATOM 0 HE3 LYS X 318 2.524 -1.474 -9.894 1.00 45.52 H new ATOM 0 HZ1 LYS X 318 4.826 -1.293 -10.258 1.00 3.40 H new ATOM 0 HZ2 LYS X 318 4.274 0.307 -10.125 1.00 3.40 H new ATOM 0 HZ3 LYS X 318 5.086 -0.421 -8.824 1.00 3.40 H new ATOM 132 N LEU X 319 0.040 -0.760 -5.294 1.00 52.45 N ATOM 133 CA LEU X 319 -0.206 -1.928 -4.437 1.00 44.11 C ATOM 134 C LEU X 319 1.125 -2.626 -4.093 1.00 64.21 C ATOM 135 O LEU X 319 1.864 -3.024 -5.006 1.00 54.01 O ATOM 136 CB LEU X 319 -1.200 -2.886 -5.165 1.00 33.14 C ATOM 137 CG LEU X 319 -1.860 -4.040 -4.320 1.00 54.15 C ATOM 138 CD1 LEU X 319 -3.190 -4.497 -4.954 1.00 23.12 C ATOM 139 CD2 LEU X 319 -0.936 -5.264 -4.157 1.00 12.40 C ATOM 0 H LEU X 319 -0.448 -0.814 -6.188 1.00 52.45 H new ATOM 0 HA LEU X 319 -0.655 -1.618 -3.494 1.00 44.11 H new ATOM 0 HB2 LEU X 319 -2.001 -2.279 -5.587 1.00 33.14 H new ATOM 0 HB3 LEU X 319 -0.672 -3.343 -6.002 1.00 33.14 H new ATOM 0 HG LEU X 319 -2.043 -3.620 -3.331 1.00 54.15 H new ATOM 0 HD11 LEU X 319 -3.625 -5.294 -4.351 1.00 23.12 H new ATOM 0 HD12 LEU X 319 -3.881 -3.655 -4.996 1.00 23.12 H new ATOM 0 HD13 LEU X 319 -3.005 -4.865 -5.963 1.00 23.12 H new ATOM 0 HD21 LEU X 319 -1.443 -6.027 -3.566 1.00 12.40 H new ATOM 0 HD22 LEU X 319 -0.691 -5.669 -5.139 1.00 12.40 H new ATOM 0 HD23 LEU X 319 -0.019 -4.963 -3.650 1.00 12.40 H new ATOM 151 N CYS X 320 1.425 -2.724 -2.778 1.00 74.44 N ATOM 152 CA CYS X 320 2.650 -3.355 -2.263 1.00 41.43 C ATOM 153 C CYS X 320 2.746 -4.831 -2.697 1.00 0.10 C ATOM 154 O CYS X 320 1.810 -5.607 -2.471 1.00 21.21 O ATOM 155 CB CYS X 320 2.708 -3.250 -0.715 1.00 22.52 C ATOM 156 SG CYS X 320 2.835 -1.552 -0.069 1.00 60.24 S ATOM 0 H CYS X 320 0.816 -2.363 -2.044 1.00 74.44 H new ATOM 0 HA CYS X 320 3.500 -2.820 -2.687 1.00 41.43 H new ATOM 0 HB2 CYS X 320 1.814 -3.716 -0.300 1.00 22.52 H new ATOM 0 HB3 CYS X 320 3.563 -3.825 -0.358 1.00 22.52 H new ATOM 0 HG CYS X 320 3.395 -1.575 1.104 1.00 60.24 H new ATOM 161 N LYS X 321 3.901 -5.202 -3.291 1.00 61.45 N ATOM 162 CA LYS X 321 4.221 -6.599 -3.678 1.00 24.43 C ATOM 163 C LYS X 321 4.104 -7.560 -2.471 1.00 24.32 C ATOM 164 O LYS X 321 3.832 -8.752 -2.629 1.00 2.01 O ATOM 165 CB LYS X 321 5.653 -6.675 -4.274 1.00 22.41 C ATOM 166 CG LYS X 321 6.784 -6.195 -3.320 1.00 32.21 C ATOM 167 CD LYS X 321 8.222 -6.519 -3.819 1.00 24.21 C ATOM 168 CE LYS X 321 8.691 -5.696 -5.042 1.00 14.43 C ATOM 169 NZ LYS X 321 8.003 -6.064 -6.314 1.00 2.03 N ATOM 0 H LYS X 321 4.643 -4.540 -3.518 1.00 61.45 H new ATOM 0 HA LYS X 321 3.497 -6.910 -4.432 1.00 24.43 H new ATOM 0 HB2 LYS X 321 5.856 -7.706 -4.565 1.00 22.41 H new ATOM 0 HB3 LYS X 321 5.685 -6.075 -5.183 1.00 22.41 H new ATOM 0 HG2 LYS X 321 6.694 -5.118 -3.182 1.00 32.21 H new ATOM 0 HG3 LYS X 321 6.639 -6.655 -2.343 1.00 32.21 H new ATOM 0 HD2 LYS X 321 8.921 -6.353 -2.999 1.00 24.21 H new ATOM 0 HD3 LYS X 321 8.273 -7.578 -4.072 1.00 24.21 H new ATOM 0 HE2 LYS X 321 8.524 -4.638 -4.842 1.00 14.43 H new ATOM 0 HE3 LYS X 321 9.765 -5.830 -5.169 1.00 14.43 H new ATOM 0 HZ1 LYS X 321 8.687 -6.044 -7.097 1.00 2.03 H new ATOM 0 HZ2 LYS X 321 7.603 -7.020 -6.228 1.00 2.03 H new ATOM 0 HZ3 LYS X 321 7.239 -5.385 -6.505 1.00 2.03 H new ATOM 183 N ASN X 322 4.302 -6.985 -1.279 1.00 11.13 N ATOM 184 CA ASN X 322 4.192 -7.676 0.012 1.00 33.21 C ATOM 185 C ASN X 322 2.755 -8.160 0.238 1.00 23.53 C ATOM 186 O ASN X 322 2.520 -9.316 0.567 1.00 54.12 O ATOM 187 CB ASN X 322 4.593 -6.678 1.127 1.00 24.33 C ATOM 188 CG ASN X 322 5.954 -6.022 0.854 1.00 40.13 C ATOM 189 OD1 ASN X 322 6.040 -5.007 0.157 1.00 62.33 O ATOM 190 ND2 ASN X 322 7.016 -6.573 1.401 1.00 42.42 N ATOM 0 H ASN X 322 4.550 -6.000 -1.183 1.00 11.13 H new ATOM 0 HA ASN X 322 4.849 -8.546 0.025 1.00 33.21 H new ATOM 0 HB2 ASN X 322 3.829 -5.905 1.213 1.00 24.33 H new ATOM 0 HB3 ASN X 322 4.628 -7.199 2.084 1.00 24.33 H new ATOM 0 HD21 ASN X 322 7.937 -6.161 1.253 1.00 42.42 H new ATOM 0 HD22 ASN X 322 6.918 -7.412 1.973 1.00 42.42 H new ATOM 197 N PHE X 323 1.802 -7.262 -0.030 1.00 43.23 N ATOM 198 CA PHE X 323 0.358 -7.516 0.156 1.00 13.13 C ATOM 199 C PHE X 323 -0.269 -8.174 -1.091 1.00 11.23 C ATOM 200 O PHE X 323 -1.423 -8.603 -1.046 1.00 64.41 O ATOM 201 CB PHE X 323 -0.366 -6.189 0.525 1.00 2.41 C ATOM 202 CG PHE X 323 -0.132 -5.708 1.969 1.00 22.32 C ATOM 203 CD1 PHE X 323 1.116 -5.238 2.384 1.00 61.13 C ATOM 204 CD2 PHE X 323 -1.167 -5.741 2.915 1.00 24.52 C ATOM 205 CE1 PHE X 323 1.322 -4.819 3.691 1.00 34.41 C ATOM 206 CE2 PHE X 323 -0.957 -5.318 4.217 1.00 0.24 C ATOM 207 CZ PHE X 323 0.288 -4.862 4.604 1.00 3.11 C ATOM 0 H PHE X 323 2.006 -6.328 -0.386 1.00 43.23 H new ATOM 0 HA PHE X 323 0.234 -8.221 0.978 1.00 13.13 H new ATOM 0 HB2 PHE X 323 -0.037 -5.409 -0.161 1.00 2.41 H new ATOM 0 HB3 PHE X 323 -1.437 -6.320 0.369 1.00 2.41 H new ATOM 0 HD1 PHE X 323 1.932 -5.200 1.678 1.00 61.13 H new ATOM 0 HD2 PHE X 323 -2.142 -6.102 2.624 1.00 24.52 H new ATOM 0 HE1 PHE X 323 2.294 -4.458 3.994 1.00 34.41 H new ATOM 0 HE2 PHE X 323 -1.767 -5.345 4.930 1.00 0.24 H new ATOM 0 HZ PHE X 323 0.452 -4.539 5.621 1.00 3.11 H new ATOM 217 N ALA X 324 0.489 -8.226 -2.191 1.00 61.52 N ATOM 218 CA ALA X 324 0.116 -8.997 -3.394 1.00 52.34 C ATOM 219 C ALA X 324 0.284 -10.506 -3.124 1.00 3.52 C ATOM 220 O ALA X 324 1.181 -10.890 -2.365 1.00 41.33 O ATOM 221 CB ALA X 324 0.971 -8.557 -4.592 1.00 1.02 C ATOM 0 H ALA X 324 1.380 -7.737 -2.278 1.00 61.52 H new ATOM 0 HA ALA X 324 -0.930 -8.803 -3.633 1.00 52.34 H new ATOM 0 HB1 ALA X 324 0.687 -9.133 -5.473 1.00 1.02 H new ATOM 0 HB2 ALA X 324 0.810 -7.496 -4.784 1.00 1.02 H new ATOM 0 HB3 ALA X 324 2.024 -8.730 -4.370 1.00 1.02 H new ATOM 227 N ARG X 325 -0.586 -11.351 -3.733 1.00 62.31 N ATOM 228 CA ARG X 325 -0.544 -12.821 -3.547 1.00 51.02 C ATOM 229 C ARG X 325 0.785 -13.401 -4.078 1.00 40.43 C ATOM 230 O ARG X 325 1.100 -13.267 -5.266 1.00 11.44 O ATOM 231 CB ARG X 325 -1.775 -13.516 -4.211 1.00 60.22 C ATOM 232 CG ARG X 325 -3.127 -13.212 -3.519 1.00 41.54 C ATOM 233 CD ARG X 325 -3.182 -13.717 -2.063 1.00 5.13 C ATOM 234 NE ARG X 325 -4.401 -13.268 -1.372 1.00 72.25 N ATOM 235 CZ ARG X 325 -4.744 -13.572 -0.107 1.00 21.33 C ATOM 236 NH1 ARG X 325 -3.974 -14.351 0.658 1.00 0.12 N ATOM 237 NH2 ARG X 325 -5.851 -13.047 0.405 1.00 63.32 N ATOM 0 H ARG X 325 -1.327 -11.036 -4.359 1.00 62.31 H new ATOM 0 HA ARG X 325 -0.597 -13.026 -2.478 1.00 51.02 H new ATOM 0 HB2 ARG X 325 -1.835 -13.204 -5.254 1.00 60.22 H new ATOM 0 HB3 ARG X 325 -1.614 -14.594 -4.210 1.00 60.22 H new ATOM 0 HG2 ARG X 325 -3.302 -12.136 -3.532 1.00 41.54 H new ATOM 0 HG3 ARG X 325 -3.933 -13.673 -4.089 1.00 41.54 H new ATOM 0 HD2 ARG X 325 -3.140 -14.806 -2.055 1.00 5.13 H new ATOM 0 HD3 ARG X 325 -2.306 -13.360 -1.522 1.00 5.13 H new ATOM 0 HE ARG X 325 -5.042 -12.674 -1.898 1.00 72.25 H new ATOM 0 HH11 ARG X 325 -3.103 -14.730 0.286 1.00 0.12 H new ATOM 0 HH12 ARG X 325 -4.257 -14.566 1.614 1.00 0.12 H new ATOM 0 HH21 ARG X 325 -6.428 -12.423 -0.159 1.00 63.32 H new ATOM 0 HH22 ARG X 325 -6.125 -13.268 1.362 1.00 63.32 H new ATOM 251 N GLY X 326 1.538 -14.057 -3.182 1.00 23.35 N ATOM 252 CA GLY X 326 2.920 -14.482 -3.450 1.00 31.14 C ATOM 253 C GLY X 326 3.932 -13.700 -2.618 1.00 25.12 C ATOM 254 O GLY X 326 5.119 -14.053 -2.577 1.00 22.34 O ATOM 0 H GLY X 326 1.206 -14.308 -2.251 1.00 23.35 H new ATOM 0 HA2 GLY X 326 3.020 -15.546 -3.235 1.00 31.14 H new ATOM 0 HA3 GLY X 326 3.141 -14.348 -4.509 1.00 31.14 H new ATOM 258 N GLY X 327 3.447 -12.638 -1.949 1.00 24.21 N ATOM 259 CA GLY X 327 4.255 -11.809 -1.055 1.00 41.21 C ATOM 260 C GLY X 327 4.242 -12.322 0.388 1.00 0.32 C ATOM 261 O GLY X 327 3.486 -13.243 0.717 1.00 73.31 O ATOM 0 H GLY X 327 2.476 -12.334 -2.019 1.00 24.21 H new ATOM 0 HA2 GLY X 327 5.282 -11.782 -1.419 1.00 41.21 H new ATOM 0 HA3 GLY X 327 3.882 -10.785 -1.077 1.00 41.21 H new ATOM 265 N THR X 328 5.073 -11.704 1.246 1.00 74.45 N ATOM 266 CA THR X 328 5.202 -12.061 2.684 1.00 52.02 C ATOM 267 C THR X 328 3.950 -11.648 3.504 1.00 34.32 C ATOM 268 O THR X 328 3.732 -12.129 4.625 1.00 44.13 O ATOM 269 CB THR X 328 6.465 -11.348 3.271 1.00 65.34 C ATOM 270 OG1 THR X 328 6.368 -9.938 3.003 1.00 51.24 O ATOM 271 CG2 THR X 328 7.777 -11.889 2.666 1.00 24.43 C ATOM 0 H THR X 328 5.682 -10.935 0.966 1.00 74.45 H new ATOM 0 HA THR X 328 5.299 -13.144 2.756 1.00 52.02 H new ATOM 0 HB THR X 328 6.492 -11.543 4.343 1.00 65.34 H new ATOM 0 HG1 THR X 328 6.301 -9.448 3.849 1.00 51.24 H new ATOM 0 HG21 THR X 328 8.624 -11.363 3.105 1.00 24.43 H new ATOM 0 HG22 THR X 328 7.863 -12.955 2.877 1.00 24.43 H new ATOM 0 HG23 THR X 328 7.772 -11.732 1.587 1.00 24.43 H new ATOM 279 N GLY X 329 3.159 -10.731 2.925 1.00 42.43 N ATOM 280 CA GLY X 329 1.992 -10.112 3.564 1.00 12.44 C ATOM 281 C GLY X 329 2.366 -8.940 4.468 1.00 3.30 C ATOM 282 O GLY X 329 1.502 -8.165 4.886 1.00 41.43 O ATOM 0 H GLY X 329 3.319 -10.393 1.976 1.00 42.43 H new ATOM 0 HA2 GLY X 329 1.303 -9.766 2.794 1.00 12.44 H new ATOM 0 HA3 GLY X 329 1.463 -10.863 4.151 1.00 12.44 H new ATOM 286 N PHE X 330 3.670 -8.802 4.748 1.00 64.43 N ATOM 287 CA PHE X 330 4.232 -7.732 5.573 1.00 60.34 C ATOM 288 C PHE X 330 5.156 -6.861 4.724 1.00 52.13 C ATOM 289 O PHE X 330 6.060 -7.387 4.062 1.00 51.01 O ATOM 290 CB PHE X 330 5.026 -8.328 6.770 1.00 24.40 C ATOM 291 CG PHE X 330 4.178 -9.138 7.755 1.00 20.54 C ATOM 292 CD1 PHE X 330 3.644 -8.544 8.898 1.00 13.34 C ATOM 293 CD2 PHE X 330 3.913 -10.492 7.534 1.00 12.42 C ATOM 294 CE1 PHE X 330 2.877 -9.274 9.789 1.00 71.43 C ATOM 295 CE2 PHE X 330 3.146 -11.219 8.426 1.00 12.45 C ATOM 296 CZ PHE X 330 2.629 -10.610 9.551 1.00 14.02 C ATOM 0 H PHE X 330 4.377 -9.448 4.397 1.00 64.43 H new ATOM 0 HA PHE X 330 3.416 -7.125 5.964 1.00 60.34 H new ATOM 0 HB2 PHE X 330 5.819 -8.967 6.381 1.00 24.40 H new ATOM 0 HB3 PHE X 330 5.509 -7.514 7.310 1.00 24.40 H new ATOM 0 HD1 PHE X 330 3.832 -7.498 9.091 1.00 13.34 H new ATOM 0 HD2 PHE X 330 4.312 -10.977 6.655 1.00 12.42 H new ATOM 0 HE1 PHE X 330 2.473 -8.798 10.670 1.00 71.43 H new ATOM 0 HE2 PHE X 330 2.951 -12.265 8.242 1.00 12.45 H new ATOM 0 HZ PHE X 330 2.030 -11.180 10.246 1.00 14.02 H new ATOM 306 N CYS X 331 4.917 -5.546 4.706 1.00 15.04 N ATOM 307 CA CYS X 331 5.923 -4.591 4.262 1.00 3.22 C ATOM 308 C CYS X 331 7.053 -4.549 5.318 1.00 1.03 C ATOM 309 O CYS X 331 6.763 -4.359 6.504 1.00 52.24 O ATOM 310 CB CYS X 331 5.288 -3.205 4.047 1.00 40.12 C ATOM 311 SG CYS X 331 4.109 -3.158 2.658 1.00 41.23 S ATOM 0 H CYS X 331 4.034 -5.124 4.995 1.00 15.04 H new ATOM 0 HA CYS X 331 6.344 -4.898 3.305 1.00 3.22 H new ATOM 0 HB2 CYS X 331 4.775 -2.903 4.960 1.00 40.12 H new ATOM 0 HB3 CYS X 331 6.078 -2.475 3.869 1.00 40.12 H new ATOM 0 HG CYS X 331 3.202 -2.256 2.889 1.00 41.23 H new ATOM 316 N PRO X 332 8.350 -4.758 4.923 1.00 60.21 N ATOM 317 CA PRO X 332 9.495 -4.747 5.873 1.00 40.42 C ATOM 318 C PRO X 332 9.645 -3.393 6.581 1.00 65.51 C ATOM 319 O PRO X 332 10.194 -3.297 7.680 1.00 3.44 O ATOM 320 CB PRO X 332 10.712 -5.058 4.967 1.00 60.13 C ATOM 321 CG PRO X 332 10.128 -5.709 3.749 1.00 62.31 C ATOM 322 CD PRO X 332 8.807 -5.022 3.537 1.00 23.20 C ATOM 0 HA PRO X 332 9.374 -5.464 6.685 1.00 40.42 H new ATOM 0 HB2 PRO X 332 11.254 -4.149 4.708 1.00 60.13 H new ATOM 0 HB3 PRO X 332 11.419 -5.719 5.468 1.00 60.13 H new ATOM 0 HG2 PRO X 332 10.780 -5.586 2.884 1.00 62.31 H new ATOM 0 HG3 PRO X 332 9.996 -6.781 3.899 1.00 62.31 H new ATOM 0 HD2 PRO X 332 8.917 -4.101 2.965 1.00 23.20 H new ATOM 0 HD3 PRO X 332 8.105 -5.654 2.993 1.00 23.20 H new ATOM 330 N TYR X 333 9.118 -2.363 5.924 1.00 23.43 N ATOM 331 CA TYR X 333 9.129 -0.992 6.406 1.00 4.35 C ATOM 332 C TYR X 333 7.949 -0.736 7.361 1.00 12.03 C ATOM 333 O TYR X 333 8.010 0.182 8.165 1.00 20.54 O ATOM 334 CB TYR X 333 9.087 -0.041 5.192 1.00 12.04 C ATOM 335 CG TYR X 333 10.244 -0.260 4.197 1.00 54.11 C ATOM 336 CD1 TYR X 333 10.150 -1.227 3.190 1.00 25.25 C ATOM 337 CD2 TYR X 333 11.417 0.491 4.266 1.00 63.51 C ATOM 338 CE1 TYR X 333 11.181 -1.434 2.295 1.00 55.41 C ATOM 339 CE2 TYR X 333 12.448 0.288 3.369 1.00 54.21 C ATOM 340 CZ TYR X 333 12.328 -0.673 2.386 1.00 2.41 C ATOM 341 OH TYR X 333 13.367 -0.872 1.495 1.00 24.31 O ATOM 0 H TYR X 333 8.660 -2.466 5.018 1.00 23.43 H new ATOM 0 HA TYR X 333 10.042 -0.809 6.973 1.00 4.35 H new ATOM 0 HB2 TYR X 333 8.140 -0.174 4.670 1.00 12.04 H new ATOM 0 HB3 TYR X 333 9.114 0.989 5.547 1.00 12.04 H new ATOM 0 HD1 TYR X 333 9.253 -1.823 3.111 1.00 25.25 H new ATOM 0 HD2 TYR X 333 11.521 1.244 5.033 1.00 63.51 H new ATOM 0 HE1 TYR X 333 11.090 -2.188 1.527 1.00 55.41 H new ATOM 0 HE2 TYR X 333 13.348 0.881 3.437 1.00 54.21 H new ATOM 0 HH TYR X 333 14.097 -0.252 1.700 1.00 24.31 H new ATOM 351 N GLY X 334 6.886 -1.565 7.257 1.00 74.52 N ATOM 352 CA GLY X 334 5.736 -1.502 8.169 1.00 55.33 C ATOM 353 C GLY X 334 4.955 -0.190 8.088 1.00 53.34 C ATOM 354 O GLY X 334 4.254 0.057 7.100 1.00 22.43 O ATOM 0 H GLY X 334 6.807 -2.289 6.543 1.00 74.52 H new ATOM 0 HA2 GLY X 334 5.062 -2.329 7.947 1.00 55.33 H new ATOM 0 HA3 GLY X 334 6.087 -1.643 9.191 1.00 55.33 H new ATOM 358 N LEU X 335 5.095 0.648 9.142 1.00 12.54 N ATOM 359 CA LEU X 335 4.498 2.002 9.187 1.00 4.42 C ATOM 360 C LEU X 335 5.266 2.941 8.238 1.00 43.42 C ATOM 361 O LEU X 335 4.675 3.798 7.587 1.00 35.31 O ATOM 362 CB LEU X 335 4.516 2.580 10.635 1.00 14.14 C ATOM 363 CG LEU X 335 3.788 3.952 10.832 1.00 3.33 C ATOM 364 CD1 LEU X 335 2.265 3.821 10.618 1.00 71.21 C ATOM 365 CD2 LEU X 335 4.111 4.562 12.208 1.00 75.42 C ATOM 0 H LEU X 335 5.622 0.405 9.981 1.00 12.54 H new ATOM 0 HA LEU X 335 3.459 1.927 8.866 1.00 4.42 H new ATOM 0 HB2 LEU X 335 4.060 1.849 11.303 1.00 14.14 H new ATOM 0 HB3 LEU X 335 5.554 2.693 10.948 1.00 14.14 H new ATOM 0 HG LEU X 335 4.165 4.635 10.071 1.00 3.33 H new ATOM 0 HD11 LEU X 335 1.792 4.792 10.763 1.00 71.21 H new ATOM 0 HD12 LEU X 335 2.069 3.469 9.605 1.00 71.21 H new ATOM 0 HD13 LEU X 335 1.857 3.109 11.335 1.00 71.21 H new ATOM 0 HD21 LEU X 335 3.591 5.514 12.315 1.00 75.42 H new ATOM 0 HD22 LEU X 335 3.785 3.880 12.994 1.00 75.42 H new ATOM 0 HD23 LEU X 335 5.186 4.724 12.291 1.00 75.42 H new ATOM 377 N ARG X 336 6.592 2.711 8.146 1.00 4.41 N ATOM 378 CA ARG X 336 7.529 3.521 7.336 1.00 64.22 C ATOM 379 C ARG X 336 7.448 3.177 5.826 1.00 0.30 C ATOM 380 O ARG X 336 8.295 3.625 5.042 1.00 52.02 O ATOM 381 CB ARG X 336 8.983 3.305 7.864 1.00 23.12 C ATOM 382 CG ARG X 336 9.194 3.558 9.381 1.00 61.43 C ATOM 383 CD ARG X 336 8.864 4.989 9.797 1.00 71.53 C ATOM 384 NE ARG X 336 9.036 5.209 11.238 1.00 3.12 N ATOM 385 CZ ARG X 336 8.815 6.380 11.872 1.00 13.22 C ATOM 386 NH1 ARG X 336 8.409 7.460 11.205 1.00 62.11 N ATOM 387 NH2 ARG X 336 9.016 6.464 13.178 1.00 61.12 N ATOM 0 H ARG X 336 7.050 1.945 8.640 1.00 4.41 H new ATOM 0 HA ARG X 336 7.246 4.569 7.438 1.00 64.22 H new ATOM 0 HB2 ARG X 336 9.282 2.281 7.640 1.00 23.12 H new ATOM 0 HB3 ARG X 336 9.653 3.962 7.309 1.00 23.12 H new ATOM 0 HG2 ARG X 336 8.571 2.867 9.949 1.00 61.43 H new ATOM 0 HG3 ARG X 336 10.230 3.340 9.640 1.00 61.43 H new ATOM 0 HD2 ARG X 336 9.504 5.680 9.248 1.00 71.53 H new ATOM 0 HD3 ARG X 336 7.835 5.217 9.518 1.00 71.53 H new ATOM 0 HE ARG X 336 9.346 4.418 11.802 1.00 3.12 H new ATOM 0 HH11 ARG X 336 8.260 7.411 10.197 1.00 62.11 H new ATOM 0 HH12 ARG X 336 8.247 8.336 11.702 1.00 62.11 H new ATOM 0 HH21 ARG X 336 9.336 5.647 13.698 1.00 61.12 H new ATOM 0 HH22 ARG X 336 8.851 7.346 13.664 1.00 61.12 H new ATOM 401 N CYS X 337 6.439 2.373 5.432 1.00 42.44 N ATOM 402 CA CYS X 337 6.203 1.988 4.031 1.00 2.33 C ATOM 403 C CYS X 337 5.830 3.215 3.181 1.00 43.43 C ATOM 404 O CYS X 337 5.157 4.134 3.655 1.00 20.10 O ATOM 405 CB CYS X 337 5.090 0.912 3.948 1.00 74.14 C ATOM 406 SG CYS X 337 4.822 0.207 2.291 1.00 15.14 S ATOM 0 H CYS X 337 5.763 1.972 6.083 1.00 42.44 H new ATOM 0 HA CYS X 337 7.126 1.567 3.632 1.00 2.33 H new ATOM 0 HB2 CYS X 337 5.336 0.103 4.635 1.00 74.14 H new ATOM 0 HB3 CYS X 337 4.155 1.351 4.295 1.00 74.14 H new ATOM 0 HG CYS X 337 4.679 -1.082 2.386 1.00 15.14 H new ATOM 411 N GLU X 338 6.320 3.233 1.934 1.00 34.14 N ATOM 412 CA GLU X 338 6.049 4.313 0.959 1.00 23.31 C ATOM 413 C GLU X 338 4.986 3.869 -0.060 1.00 62.13 C ATOM 414 O GLU X 338 4.234 4.698 -0.588 1.00 13.31 O ATOM 415 CB GLU X 338 7.367 4.720 0.252 1.00 12.21 C ATOM 416 CG GLU X 338 8.377 5.440 1.175 1.00 24.52 C ATOM 417 CD GLU X 338 9.770 5.598 0.547 1.00 34.20 C ATOM 418 OE1 GLU X 338 9.895 6.301 -0.475 1.00 43.34 O ATOM 419 OE2 GLU X 338 10.744 5.018 1.075 1.00 41.04 O ATOM 0 H GLU X 338 6.921 2.496 1.565 1.00 34.14 H new ATOM 0 HA GLU X 338 5.656 5.181 1.487 1.00 23.31 H new ATOM 0 HB2 GLU X 338 7.838 3.827 -0.159 1.00 12.21 H new ATOM 0 HB3 GLU X 338 7.130 5.371 -0.589 1.00 12.21 H new ATOM 0 HG2 GLU X 338 7.987 6.426 1.429 1.00 24.52 H new ATOM 0 HG3 GLU X 338 8.468 4.883 2.107 1.00 24.52 H new ATOM 426 N PHE X 339 4.932 2.555 -0.333 1.00 14.42 N ATOM 427 CA PHE X 339 3.987 1.962 -1.299 1.00 1.05 C ATOM 428 C PHE X 339 2.612 1.749 -0.644 1.00 62.15 C ATOM 429 O PHE X 339 2.523 1.392 0.543 1.00 54.23 O ATOM 430 CB PHE X 339 4.550 0.626 -1.853 1.00 31.22 C ATOM 431 CG PHE X 339 5.822 0.800 -2.683 1.00 32.51 C ATOM 432 CD1 PHE X 339 5.754 0.983 -4.062 1.00 12.35 C ATOM 433 CD2 PHE X 339 7.080 0.811 -2.083 1.00 52.03 C ATOM 434 CE1 PHE X 339 6.897 1.165 -4.812 1.00 4.41 C ATOM 435 CE2 PHE X 339 8.226 0.992 -2.840 1.00 32.23 C ATOM 436 CZ PHE X 339 8.133 1.170 -4.201 1.00 22.13 C ATOM 0 H PHE X 339 5.544 1.870 0.111 1.00 14.42 H new ATOM 0 HA PHE X 339 3.861 2.651 -2.134 1.00 1.05 H new ATOM 0 HB2 PHE X 339 4.758 -0.045 -1.020 1.00 31.22 H new ATOM 0 HB3 PHE X 339 3.788 0.146 -2.467 1.00 31.22 H new ATOM 0 HD1 PHE X 339 4.791 0.982 -4.552 1.00 12.35 H new ATOM 0 HD2 PHE X 339 7.162 0.677 -1.015 1.00 52.03 H new ATOM 0 HE1 PHE X 339 6.824 1.304 -5.881 1.00 4.41 H new ATOM 0 HE2 PHE X 339 9.194 0.993 -2.361 1.00 32.23 H new ATOM 0 HZ PHE X 339 9.027 1.313 -4.790 1.00 22.13 H new ATOM 446 N VAL X 340 1.553 1.975 -1.432 1.00 51.32 N ATOM 447 CA VAL X 340 0.156 1.880 -0.978 1.00 45.13 C ATOM 448 C VAL X 340 -0.267 0.417 -0.766 1.00 44.32 C ATOM 449 O VAL X 340 0.076 -0.464 -1.549 1.00 2.03 O ATOM 450 CB VAL X 340 -0.801 2.626 -1.999 1.00 45.02 C ATOM 451 CG1 VAL X 340 -2.253 2.087 -2.020 1.00 21.34 C ATOM 452 CG2 VAL X 340 -0.798 4.143 -1.716 1.00 64.22 C ATOM 0 H VAL X 340 1.641 2.232 -2.415 1.00 51.32 H new ATOM 0 HA VAL X 340 0.072 2.375 -0.010 1.00 45.13 H new ATOM 0 HB VAL X 340 -0.396 2.425 -2.991 1.00 45.02 H new ATOM 0 HG11 VAL X 340 -2.840 2.652 -2.744 1.00 21.34 H new ATOM 0 HG12 VAL X 340 -2.246 1.034 -2.301 1.00 21.34 H new ATOM 0 HG13 VAL X 340 -2.696 2.196 -1.030 1.00 21.34 H new ATOM 0 HG21 VAL X 340 -1.458 4.646 -2.422 1.00 64.22 H new ATOM 0 HG22 VAL X 340 -1.148 4.324 -0.700 1.00 64.22 H new ATOM 0 HG23 VAL X 340 0.214 4.532 -1.826 1.00 64.22 H new ATOM 462 N HIS X 341 -1.001 0.180 0.325 1.00 2.12 N ATOM 463 CA HIS X 341 -1.593 -1.118 0.634 1.00 2.31 C ATOM 464 C HIS X 341 -3.004 -1.178 0.006 1.00 43.14 C ATOM 465 O HIS X 341 -3.687 -0.157 -0.068 1.00 63.54 O ATOM 466 CB HIS X 341 -1.638 -1.318 2.177 1.00 64.31 C ATOM 467 CG HIS X 341 -0.294 -1.074 2.838 1.00 52.34 C ATOM 468 ND1 HIS X 341 -0.100 -0.396 4.025 1.00 1.10 N ATOM 469 CD2 HIS X 341 0.947 -1.378 2.395 1.00 4.15 C ATOM 470 CE1 HIS X 341 1.217 -0.327 4.249 1.00 14.20 C ATOM 471 NE2 HIS X 341 1.890 -0.907 3.280 1.00 0.33 N ATOM 0 H HIS X 341 -1.201 0.895 1.025 1.00 2.12 H new ATOM 0 HA HIS X 341 -0.993 -1.926 0.216 1.00 2.31 H new ATOM 0 HB2 HIS X 341 -2.377 -0.641 2.606 1.00 64.31 H new ATOM 0 HB3 HIS X 341 -1.968 -2.333 2.398 1.00 64.31 H new ATOM 0 HD1 HIS X 341 -0.832 -0.015 4.625 1.00 1.10 H new ATOM 0 HD2 HIS X 341 1.166 -1.911 1.482 1.00 4.15 H new ATOM 0 HE1 HIS X 341 1.667 0.143 5.111 1.00 14.20 H new ATOM 479 N PRO X 342 -3.465 -2.370 -0.457 1.00 14.14 N ATOM 480 CA PRO X 342 -4.792 -2.527 -1.120 1.00 0.44 C ATOM 481 C PRO X 342 -5.976 -2.141 -0.201 1.00 3.13 C ATOM 482 O PRO X 342 -7.072 -1.845 -0.680 1.00 53.25 O ATOM 483 CB PRO X 342 -4.820 -4.034 -1.482 1.00 1.03 C ATOM 484 CG PRO X 342 -3.848 -4.665 -0.534 1.00 51.23 C ATOM 485 CD PRO X 342 -2.742 -3.662 -0.388 1.00 24.40 C ATOM 0 HA PRO X 342 -4.906 -1.867 -1.980 1.00 0.44 H new ATOM 0 HB2 PRO X 342 -5.819 -4.452 -1.363 1.00 1.03 H new ATOM 0 HB3 PRO X 342 -4.527 -4.199 -2.519 1.00 1.03 H new ATOM 0 HG2 PRO X 342 -4.316 -4.879 0.427 1.00 51.23 H new ATOM 0 HG3 PRO X 342 -3.474 -5.611 -0.924 1.00 51.23 H new ATOM 0 HD2 PRO X 342 -2.211 -3.779 0.557 1.00 24.40 H new ATOM 0 HD3 PRO X 342 -2.003 -3.756 -1.183 1.00 24.40 H new