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 -116:sc= -3.49! USER MOD Set 1.2: X 322 ASN : amide:sc= -0.139 K(o=-4.9,f=-6.7) USER MOD Set 1.3: X 331 CYS SG : rot 64:sc= -1.12 USER MOD Set 1.4: X 337 CYS SG : rot 161:sc= 1.12 USER MOD Set 1.5: X 341 HIS :FLIP no HE2:sc= -1.3 F(o=-11!,f=-4.9) USER MOD Single : X 318 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 321 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0375) USER MOD Single : X 328 THR OG1 : rot 180:sc= 0.0633 USER MOD Single : X 333 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 110 N LYS X 318 -0.213 2.217 -6.238 1.00 52.32 N ATOM 111 CA LYS X 318 1.118 1.597 -6.207 1.00 14.22 C ATOM 112 C LYS X 318 1.138 0.546 -5.084 1.00 61.43 C ATOM 113 O LYS X 318 1.685 0.764 -3.994 1.00 74.12 O ATOM 114 CB LYS X 318 2.214 2.680 -6.035 1.00 43.24 C ATOM 115 CG LYS X 318 3.657 2.154 -6.240 1.00 51.23 C ATOM 116 CD LYS X 318 4.736 3.264 -6.157 1.00 33.32 C ATOM 117 CE LYS X 318 6.144 2.735 -6.480 1.00 45.52 C ATOM 118 NZ LYS X 318 7.184 3.788 -6.408 1.00 3.40 N ATOM 0 HA LYS X 318 1.332 1.094 -7.150 1.00 14.22 H new ATOM 0 HB2 LYS X 318 2.028 3.486 -6.744 1.00 43.24 H new ATOM 0 HB3 LYS X 318 2.133 3.109 -5.036 1.00 43.24 H new ATOM 0 HG2 LYS X 318 3.869 1.395 -5.487 1.00 51.23 H new ATOM 0 HG3 LYS X 318 3.723 1.666 -7.212 1.00 51.23 H new ATOM 0 HD2 LYS X 318 4.483 4.066 -6.851 1.00 33.32 H new ATOM 0 HD3 LYS X 318 4.733 3.696 -5.156 1.00 33.32 H new ATOM 0 HE2 LYS X 318 6.395 1.935 -5.784 1.00 45.52 H new ATOM 0 HE3 LYS X 318 6.143 2.299 -7.479 1.00 45.52 H new ATOM 0 HZ1 LYS X 318 8.112 3.376 -6.634 1.00 3.40 H new ATOM 0 HZ2 LYS X 318 6.964 4.541 -7.091 1.00 3.40 H new ATOM 0 HZ3 LYS X 318 7.208 4.187 -5.448 1.00 3.40 H new ATOM 132 N LEU X 319 0.461 -0.570 -5.364 1.00 52.45 N ATOM 133 CA LEU X 319 0.199 -1.637 -4.398 1.00 44.11 C ATOM 134 C LEU X 319 1.507 -2.375 -4.072 1.00 64.21 C ATOM 135 O LEU X 319 2.246 -2.770 -4.986 1.00 54.01 O ATOM 136 CB LEU X 319 -0.893 -2.589 -4.974 1.00 33.14 C ATOM 137 CG LEU X 319 -1.576 -3.608 -3.984 1.00 54.15 C ATOM 138 CD1 LEU X 319 -2.985 -3.983 -4.480 1.00 23.12 C ATOM 139 CD2 LEU X 319 -0.741 -4.897 -3.780 1.00 12.40 C ATOM 0 H LEU X 319 0.072 -0.760 -6.288 1.00 52.45 H new ATOM 0 HA LEU X 319 -0.178 -1.223 -3.463 1.00 44.11 H new ATOM 0 HB2 LEU X 319 -1.677 -1.972 -5.413 1.00 33.14 H new ATOM 0 HB3 LEU X 319 -0.444 -3.161 -5.786 1.00 33.14 H new ATOM 0 HG LEU X 319 -1.644 -3.103 -3.020 1.00 54.15 H new ATOM 0 HD11 LEU X 319 -3.440 -4.687 -3.784 1.00 23.12 H new ATOM 0 HD12 LEU X 319 -3.600 -3.085 -4.542 1.00 23.12 H new ATOM 0 HD13 LEU X 319 -2.913 -4.443 -5.466 1.00 23.12 H new ATOM 0 HD21 LEU X 319 -1.260 -5.561 -3.089 1.00 12.40 H new ATOM 0 HD22 LEU X 319 -0.609 -5.401 -4.738 1.00 12.40 H new ATOM 0 HD23 LEU X 319 0.235 -4.637 -3.370 1.00 12.40 H new ATOM 151 N CYS X 320 1.787 -2.523 -2.763 1.00 74.44 N ATOM 152 CA CYS X 320 2.980 -3.216 -2.257 1.00 41.43 C ATOM 153 C CYS X 320 3.019 -4.666 -2.753 1.00 0.10 C ATOM 154 O CYS X 320 2.066 -5.413 -2.534 1.00 21.21 O ATOM 155 CB CYS X 320 2.974 -3.220 -0.717 1.00 22.52 C ATOM 156 SG CYS X 320 2.733 -1.586 0.017 1.00 60.24 S ATOM 0 H CYS X 320 1.185 -2.161 -2.024 1.00 74.44 H new ATOM 0 HA CYS X 320 3.858 -2.686 -2.626 1.00 41.43 H new ATOM 0 HB2 CYS X 320 2.184 -3.885 -0.368 1.00 22.52 H new ATOM 0 HB3 CYS X 320 3.918 -3.632 -0.361 1.00 22.52 H new ATOM 0 HG CYS X 320 3.797 -1.248 0.682 1.00 60.24 H new ATOM 161 N LYS X 321 4.136 -5.057 -3.390 1.00 61.45 N ATOM 162 CA LYS X 321 4.378 -6.450 -3.814 1.00 24.43 C ATOM 163 C LYS X 321 4.420 -7.384 -2.577 1.00 24.32 C ATOM 164 O LYS X 321 4.197 -8.589 -2.683 1.00 2.01 O ATOM 165 CB LYS X 321 5.702 -6.558 -4.622 1.00 22.41 C ATOM 166 CG LYS X 321 6.985 -6.189 -3.826 1.00 32.21 C ATOM 167 CD LYS X 321 8.282 -6.326 -4.659 1.00 24.21 C ATOM 168 CE LYS X 321 8.467 -7.734 -5.268 1.00 14.43 C ATOM 169 NZ LYS X 321 8.346 -8.815 -4.254 1.00 2.03 N ATOM 0 H LYS X 321 4.896 -4.419 -3.626 1.00 61.45 H new ATOM 0 HA LYS X 321 3.559 -6.762 -4.462 1.00 24.43 H new ATOM 0 HB2 LYS X 321 5.802 -7.578 -4.993 1.00 22.41 H new ATOM 0 HB3 LYS X 321 5.633 -5.907 -5.494 1.00 22.41 H new ATOM 0 HG2 LYS X 321 6.899 -5.164 -3.466 1.00 32.21 H new ATOM 0 HG3 LYS X 321 7.056 -6.830 -2.947 1.00 32.21 H new ATOM 0 HD2 LYS X 321 8.271 -5.588 -5.462 1.00 24.21 H new ATOM 0 HD3 LYS X 321 9.139 -6.095 -4.026 1.00 24.21 H new ATOM 0 HE2 LYS X 321 7.723 -7.889 -6.049 1.00 14.43 H new ATOM 0 HE3 LYS X 321 9.446 -7.795 -5.744 1.00 14.43 H new ATOM 0 HZ1 LYS X 321 8.611 -9.725 -4.683 1.00 2.03 H new ATOM 0 HZ2 LYS X 321 8.978 -8.613 -3.454 1.00 2.03 H new ATOM 0 HZ3 LYS X 321 7.364 -8.865 -3.915 1.00 2.03 H new ATOM 183 N ASN X 322 4.707 -6.774 -1.409 1.00 11.13 N ATOM 184 CA ASN X 322 4.678 -7.437 -0.096 1.00 33.21 C ATOM 185 C ASN X 322 3.251 -7.915 0.227 1.00 23.53 C ATOM 186 O ASN X 322 3.056 -9.033 0.687 1.00 54.12 O ATOM 187 CB ASN X 322 5.163 -6.445 0.995 1.00 24.33 C ATOM 188 CG ASN X 322 6.500 -5.779 0.638 1.00 40.13 C ATOM 189 OD1 ASN X 322 6.531 -4.721 0.005 1.00 62.33 O ATOM 190 ND2 ASN X 322 7.609 -6.387 1.024 1.00 42.42 N ATOM 0 H ASN X 322 4.970 -5.790 -1.354 1.00 11.13 H new ATOM 0 HA ASN X 322 5.339 -8.303 -0.118 1.00 33.21 H new ATOM 0 HB2 ASN X 322 4.406 -5.675 1.142 1.00 24.33 H new ATOM 0 HB3 ASN X 322 5.267 -6.975 1.942 1.00 24.33 H new ATOM 0 HD21 ASN X 322 8.518 -5.982 0.799 1.00 42.42 H new ATOM 0 HD22 ASN X 322 7.556 -7.261 1.547 1.00 42.42 H new ATOM 197 N PHE X 323 2.262 -7.042 -0.066 1.00 43.23 N ATOM 198 CA PHE X 323 0.822 -7.325 0.136 1.00 13.13 C ATOM 199 C PHE X 323 0.227 -8.079 -1.063 1.00 11.23 C ATOM 200 O PHE X 323 -0.851 -8.669 -0.949 1.00 64.41 O ATOM 201 CB PHE X 323 0.034 -6.004 0.407 1.00 2.41 C ATOM 202 CG PHE X 323 0.133 -5.511 1.856 1.00 22.32 C ATOM 203 CD1 PHE X 323 -1.011 -5.372 2.655 1.00 61.13 C ATOM 204 CD2 PHE X 323 1.366 -5.199 2.427 1.00 24.52 C ATOM 205 CE1 PHE X 323 -0.914 -4.948 3.971 1.00 34.41 C ATOM 206 CE2 PHE X 323 1.455 -4.775 3.742 1.00 0.24 C ATOM 207 CZ PHE X 323 0.318 -4.645 4.508 1.00 3.11 C ATOM 0 H PHE X 323 2.441 -6.115 -0.452 1.00 43.23 H new ATOM 0 HA PHE X 323 0.728 -7.968 1.011 1.00 13.13 H new ATOM 0 HB2 PHE X 323 0.408 -5.226 -0.258 1.00 2.41 H new ATOM 0 HB3 PHE X 323 -1.015 -6.160 0.157 1.00 2.41 H new ATOM 0 HD1 PHE X 323 -1.982 -5.599 2.239 1.00 61.13 H new ATOM 0 HD2 PHE X 323 2.265 -5.289 1.835 1.00 24.52 H new ATOM 0 HE1 PHE X 323 -1.804 -4.855 4.575 1.00 34.41 H new ATOM 0 HE2 PHE X 323 2.420 -4.545 4.169 1.00 0.24 H new ATOM 0 HZ PHE X 323 0.392 -4.305 5.530 1.00 3.11 H new ATOM 217 N ALA X 324 0.926 -8.043 -2.204 1.00 61.52 N ATOM 218 CA ALA X 324 0.573 -8.849 -3.381 1.00 52.34 C ATOM 219 C ALA X 324 1.015 -10.303 -3.145 1.00 3.52 C ATOM 220 O ALA X 324 2.052 -10.545 -2.508 1.00 41.33 O ATOM 221 CB ALA X 324 1.219 -8.263 -4.650 1.00 1.02 C ATOM 0 H ALA X 324 1.750 -7.457 -2.338 1.00 61.52 H new ATOM 0 HA ALA X 324 -0.507 -8.830 -3.529 1.00 52.34 H new ATOM 0 HB1 ALA X 324 0.947 -8.873 -5.512 1.00 1.02 H new ATOM 0 HB2 ALA X 324 0.865 -7.243 -4.801 1.00 1.02 H new ATOM 0 HB3 ALA X 324 2.303 -8.258 -4.537 1.00 1.02 H new ATOM 227 N ARG X 325 0.215 -11.257 -3.647 1.00 62.31 N ATOM 228 CA ARG X 325 0.424 -12.696 -3.425 1.00 51.02 C ATOM 229 C ARG X 325 1.767 -13.164 -4.026 1.00 40.43 C ATOM 230 O ARG X 325 2.169 -12.718 -5.107 1.00 11.44 O ATOM 231 CB ARG X 325 -0.784 -13.499 -3.974 1.00 60.22 C ATOM 232 CG ARG X 325 -0.734 -15.027 -3.693 1.00 41.54 C ATOM 233 CD ARG X 325 -2.117 -15.689 -3.804 1.00 5.13 C ATOM 234 NE ARG X 325 -3.030 -15.222 -2.732 1.00 72.25 N ATOM 235 CZ ARG X 325 -4.297 -14.807 -2.897 1.00 21.33 C ATOM 236 NH1 ARG X 325 -4.863 -14.797 -4.100 1.00 0.12 N ATOM 237 NH2 ARG X 325 -4.993 -14.400 -1.844 1.00 63.32 N ATOM 0 H ARG X 325 -0.601 -11.049 -4.223 1.00 62.31 H new ATOM 0 HA ARG X 325 0.485 -12.885 -2.353 1.00 51.02 H new ATOM 0 HB2 ARG X 325 -1.698 -13.094 -3.541 1.00 60.22 H new ATOM 0 HB3 ARG X 325 -0.846 -13.344 -5.051 1.00 60.22 H new ATOM 0 HG2 ARG X 325 -0.050 -15.501 -4.397 1.00 41.54 H new ATOM 0 HG3 ARG X 325 -0.332 -15.197 -2.694 1.00 41.54 H new ATOM 0 HD2 ARG X 325 -2.552 -15.464 -4.778 1.00 5.13 H new ATOM 0 HD3 ARG X 325 -2.009 -16.772 -3.745 1.00 5.13 H new ATOM 0 HE ARG X 325 -2.661 -15.215 -1.781 1.00 72.25 H new ATOM 0 HH11 ARG X 325 -4.334 -15.108 -4.915 1.00 0.12 H new ATOM 0 HH12 ARG X 325 -5.826 -14.479 -4.208 1.00 0.12 H new ATOM 0 HH21 ARG X 325 -4.566 -14.404 -0.918 1.00 63.32 H new ATOM 0 HH22 ARG X 325 -5.956 -14.083 -1.960 1.00 63.32 H new ATOM 251 N GLY X 326 2.443 -14.066 -3.304 1.00 23.35 N ATOM 252 CA GLY X 326 3.865 -14.349 -3.518 1.00 31.14 C ATOM 253 C GLY X 326 4.725 -13.635 -2.477 1.00 25.12 C ATOM 254 O GLY X 326 5.894 -13.993 -2.276 1.00 22.34 O ATOM 0 H GLY X 326 2.020 -14.618 -2.558 1.00 23.35 H new ATOM 0 HA2 GLY X 326 4.038 -15.424 -3.464 1.00 31.14 H new ATOM 0 HA3 GLY X 326 4.157 -14.029 -4.518 1.00 31.14 H new ATOM 258 N GLY X 327 4.140 -12.585 -1.843 1.00 24.21 N ATOM 259 CA GLY X 327 4.756 -11.871 -0.723 1.00 41.21 C ATOM 260 C GLY X 327 4.371 -12.485 0.619 1.00 0.32 C ATOM 261 O GLY X 327 3.737 -13.549 0.663 1.00 73.31 O ATOM 0 H GLY X 327 3.225 -12.219 -2.105 1.00 24.21 H new ATOM 0 HA2 GLY X 327 5.840 -11.888 -0.833 1.00 41.21 H new ATOM 0 HA3 GLY X 327 4.450 -10.825 -0.746 1.00 41.21 H new ATOM 265 N THR X 328 4.749 -11.807 1.712 1.00 74.45 N ATOM 266 CA THR X 328 4.493 -12.280 3.095 1.00 52.02 C ATOM 267 C THR X 328 3.193 -11.683 3.675 1.00 34.32 C ATOM 268 O THR X 328 2.719 -12.109 4.743 1.00 44.13 O ATOM 269 CB THR X 328 5.688 -11.903 4.024 1.00 65.34 C ATOM 270 OG1 THR X 328 5.795 -10.475 4.109 1.00 51.24 O ATOM 271 CG2 THR X 328 7.021 -12.488 3.514 1.00 24.43 C ATOM 0 H THR X 328 5.241 -10.915 1.671 1.00 74.45 H new ATOM 0 HA THR X 328 4.383 -13.363 3.050 1.00 52.02 H new ATOM 0 HB THR X 328 5.492 -12.328 5.008 1.00 65.34 H new ATOM 0 HG1 THR X 328 6.545 -10.237 4.694 1.00 51.24 H new ATOM 0 HG21 THR X 328 7.826 -12.201 4.190 1.00 24.43 H new ATOM 0 HG22 THR X 328 6.950 -13.575 3.474 1.00 24.43 H new ATOM 0 HG23 THR X 328 7.230 -12.102 2.516 1.00 24.43 H new ATOM 279 N GLY X 329 2.644 -10.678 2.966 1.00 42.43 N ATOM 280 CA GLY X 329 1.494 -9.896 3.424 1.00 12.44 C ATOM 281 C GLY X 329 1.879 -8.731 4.332 1.00 3.30 C ATOM 282 O GLY X 329 1.023 -7.915 4.685 1.00 41.43 O ATOM 0 H GLY X 329 2.994 -10.389 2.053 1.00 42.43 H new ATOM 0 HA2 GLY X 329 0.957 -9.510 2.557 1.00 12.44 H new ATOM 0 HA3 GLY X 329 0.807 -10.552 3.958 1.00 12.44 H new ATOM 286 N PHE X 330 3.162 -8.677 4.736 1.00 64.43 N ATOM 287 CA PHE X 330 3.726 -7.600 5.554 1.00 60.34 C ATOM 288 C PHE X 330 4.804 -6.857 4.749 1.00 52.13 C ATOM 289 O PHE X 330 5.640 -7.499 4.098 1.00 51.01 O ATOM 290 CB PHE X 330 4.315 -8.192 6.869 1.00 24.40 C ATOM 291 CG PHE X 330 4.969 -7.173 7.810 1.00 20.54 C ATOM 292 CD1 PHE X 330 4.196 -6.212 8.466 1.00 13.34 C ATOM 293 CD2 PHE X 330 6.353 -7.182 8.045 1.00 12.42 C ATOM 294 CE1 PHE X 330 4.782 -5.293 9.323 1.00 71.43 C ATOM 295 CE2 PHE X 330 6.932 -6.261 8.902 1.00 12.45 C ATOM 296 CZ PHE X 330 6.148 -5.316 9.538 1.00 14.02 C ATOM 0 H PHE X 330 3.844 -9.397 4.496 1.00 64.43 H new ATOM 0 HA PHE X 330 2.944 -6.889 5.822 1.00 60.34 H new ATOM 0 HB2 PHE X 330 3.516 -8.700 7.409 1.00 24.40 H new ATOM 0 HB3 PHE X 330 5.055 -8.948 6.608 1.00 24.40 H new ATOM 0 HD1 PHE X 330 3.129 -6.185 8.304 1.00 13.34 H new ATOM 0 HD2 PHE X 330 6.973 -7.916 7.552 1.00 12.42 H new ATOM 0 HE1 PHE X 330 4.170 -4.557 9.824 1.00 71.43 H new ATOM 0 HE2 PHE X 330 7.998 -6.281 9.074 1.00 12.45 H new ATOM 0 HZ PHE X 330 6.602 -4.596 10.203 1.00 14.02 H new ATOM 306 N CYS X 331 4.772 -5.518 4.789 1.00 15.04 N ATOM 307 CA CYS X 331 5.860 -4.672 4.273 1.00 3.22 C ATOM 308 C CYS X 331 6.919 -4.485 5.375 1.00 1.03 C ATOM 309 O CYS X 331 6.533 -4.212 6.511 1.00 52.24 O ATOM 310 CB CYS X 331 5.304 -3.308 3.834 1.00 40.12 C ATOM 311 SG CYS X 331 4.111 -3.412 2.474 1.00 41.23 S ATOM 0 H CYS X 331 3.992 -4.990 5.180 1.00 15.04 H new ATOM 0 HA CYS X 331 6.318 -5.153 3.408 1.00 3.22 H new ATOM 0 HB2 CYS X 331 4.827 -2.828 4.688 1.00 40.12 H new ATOM 0 HB3 CYS X 331 6.133 -2.668 3.531 1.00 40.12 H new ATOM 0 HG CYS X 331 3.065 -4.078 2.864 1.00 41.23 H new ATOM 316 N PRO X 332 8.256 -4.586 5.056 1.00 60.21 N ATOM 317 CA PRO X 332 9.342 -4.537 6.081 1.00 40.42 C ATOM 318 C PRO X 332 9.364 -3.223 6.881 1.00 65.51 C ATOM 319 O PRO X 332 9.861 -3.187 8.008 1.00 3.44 O ATOM 320 CB PRO X 332 10.645 -4.728 5.245 1.00 60.13 C ATOM 321 CG PRO X 332 10.269 -4.351 3.842 1.00 62.31 C ATOM 322 CD PRO X 332 8.818 -4.767 3.687 1.00 23.20 C ATOM 0 HA PRO X 332 9.208 -5.300 6.848 1.00 40.42 H new ATOM 0 HB2 PRO X 332 11.450 -4.096 5.620 1.00 60.13 H new ATOM 0 HB3 PRO X 332 10.998 -5.758 5.295 1.00 60.13 H new ATOM 0 HG2 PRO X 332 10.390 -3.280 3.677 1.00 62.31 H new ATOM 0 HG3 PRO X 332 10.903 -4.859 3.115 1.00 62.31 H new ATOM 0 HD2 PRO X 332 8.299 -4.148 2.955 1.00 23.20 H new ATOM 0 HD3 PRO X 332 8.730 -5.800 3.350 1.00 23.20 H new ATOM 330 N TYR X 333 8.795 -2.165 6.286 1.00 23.43 N ATOM 331 CA TYR X 333 8.744 -0.816 6.875 1.00 4.35 C ATOM 332 C TYR X 333 7.469 -0.613 7.719 1.00 12.03 C ATOM 333 O TYR X 333 7.400 0.322 8.526 1.00 20.54 O ATOM 334 CB TYR X 333 8.811 0.238 5.744 1.00 12.04 C ATOM 335 CG TYR X 333 10.054 0.104 4.854 1.00 54.11 C ATOM 336 CD1 TYR X 333 9.988 -0.499 3.591 1.00 25.25 C ATOM 337 CD2 TYR X 333 11.298 0.575 5.284 1.00 63.51 C ATOM 338 CE1 TYR X 333 11.118 -0.626 2.799 1.00 55.41 C ATOM 339 CE2 TYR X 333 12.423 0.448 4.495 1.00 54.21 C ATOM 340 CZ TYR X 333 12.327 -0.150 3.257 1.00 2.41 C ATOM 341 OH TYR X 333 13.454 -0.269 2.469 1.00 24.31 O ATOM 0 H TYR X 333 8.351 -2.221 5.370 1.00 23.43 H new ATOM 0 HA TYR X 333 9.599 -0.698 7.541 1.00 4.35 H new ATOM 0 HB2 TYR X 333 7.919 0.151 5.124 1.00 12.04 H new ATOM 0 HB3 TYR X 333 8.796 1.234 6.186 1.00 12.04 H new ATOM 0 HD1 TYR X 333 9.041 -0.871 3.229 1.00 25.25 H new ATOM 0 HD2 TYR X 333 11.380 1.047 6.252 1.00 63.51 H new ATOM 0 HE1 TYR X 333 11.051 -1.095 1.829 1.00 55.41 H new ATOM 0 HE2 TYR X 333 13.376 0.816 4.846 1.00 54.21 H new ATOM 0 HH TYR X 333 14.223 0.117 2.938 1.00 24.31 H new ATOM 351 N GLY X 334 6.462 -1.480 7.504 1.00 74.52 N ATOM 352 CA GLY X 334 5.189 -1.406 8.213 1.00 55.33 C ATOM 353 C GLY X 334 4.319 -0.256 7.716 1.00 53.34 C ATOM 354 O GLY X 334 3.977 -0.215 6.528 1.00 22.43 O ATOM 0 H GLY X 334 6.516 -2.247 6.834 1.00 74.52 H new ATOM 0 HA2 GLY X 334 4.651 -2.346 8.090 1.00 55.33 H new ATOM 0 HA3 GLY X 334 5.376 -1.283 9.280 1.00 55.33 H new ATOM 358 N LEU X 335 3.992 0.687 8.618 1.00 12.54 N ATOM 359 CA LEU X 335 3.211 1.899 8.276 1.00 4.42 C ATOM 360 C LEU X 335 4.085 2.903 7.491 1.00 43.42 C ATOM 361 O LEU X 335 3.569 3.700 6.704 1.00 35.31 O ATOM 362 CB LEU X 335 2.616 2.560 9.560 1.00 14.14 C ATOM 363 CG LEU X 335 1.685 3.801 9.321 1.00 3.33 C ATOM 364 CD1 LEU X 335 0.488 3.430 8.433 1.00 71.21 C ATOM 365 CD2 LEU X 335 1.206 4.414 10.650 1.00 75.42 C ATOM 0 H LEU X 335 4.258 0.635 9.601 1.00 12.54 H new ATOM 0 HA LEU X 335 2.379 1.601 7.639 1.00 4.42 H new ATOM 0 HB2 LEU X 335 2.050 1.805 10.106 1.00 14.14 H new ATOM 0 HB3 LEU X 335 3.441 2.867 10.203 1.00 14.14 H new ATOM 0 HG LEU X 335 2.276 4.555 8.801 1.00 3.33 H new ATOM 0 HD11 LEU X 335 -0.140 4.308 8.284 1.00 71.21 H new ATOM 0 HD12 LEU X 335 0.848 3.073 7.468 1.00 71.21 H new ATOM 0 HD13 LEU X 335 -0.094 2.645 8.916 1.00 71.21 H new ATOM 0 HD21 LEU X 335 0.564 5.271 10.445 1.00 75.42 H new ATOM 0 HD22 LEU X 335 0.646 3.668 11.214 1.00 75.42 H new ATOM 0 HD23 LEU X 335 2.068 4.738 11.233 1.00 75.42 H new ATOM 377 N ARG X 336 5.416 2.823 7.684 1.00 4.41 N ATOM 378 CA ARG X 336 6.384 3.704 7.000 1.00 64.22 C ATOM 379 C ARG X 336 6.543 3.357 5.505 1.00 0.30 C ATOM 380 O ARG X 336 7.174 4.122 4.764 1.00 52.02 O ATOM 381 CB ARG X 336 7.768 3.631 7.703 1.00 23.12 C ATOM 382 CG ARG X 336 7.775 4.189 9.140 1.00 61.43 C ATOM 383 CD ARG X 336 7.410 5.684 9.192 1.00 71.53 C ATOM 384 NE ARG X 336 7.378 6.202 10.574 1.00 3.12 N ATOM 385 CZ ARG X 336 7.561 7.490 10.925 1.00 13.22 C ATOM 386 NH1 ARG X 336 7.789 8.429 10.009 1.00 62.11 N ATOM 387 NH2 ARG X 336 7.524 7.821 12.205 1.00 61.12 N ATOM 0 H ARG X 336 5.849 2.149 8.315 1.00 4.41 H new ATOM 0 HA ARG X 336 5.989 4.718 7.062 1.00 64.22 H new ATOM 0 HB2 ARG X 336 8.097 2.592 7.727 1.00 23.12 H new ATOM 0 HB3 ARG X 336 8.496 4.182 7.107 1.00 23.12 H new ATOM 0 HG2 ARG X 336 7.069 3.624 9.749 1.00 61.43 H new ATOM 0 HG3 ARG X 336 8.762 4.044 9.578 1.00 61.43 H new ATOM 0 HD2 ARG X 336 8.134 6.254 8.609 1.00 71.53 H new ATOM 0 HD3 ARG X 336 6.436 5.835 8.726 1.00 71.53 H new ATOM 0 HE ARG X 336 7.203 5.532 11.323 1.00 3.12 H new ATOM 0 HH11 ARG X 336 7.828 8.179 9.021 1.00 62.11 H new ATOM 0 HH12 ARG X 336 7.925 9.398 10.295 1.00 62.11 H new ATOM 0 HH21 ARG X 336 7.359 7.105 12.912 1.00 61.12 H new ATOM 0 HH22 ARG X 336 7.661 8.792 12.485 1.00 61.12 H new ATOM 401 N CYS X 337 5.984 2.208 5.078 1.00 42.44 N ATOM 402 CA CYS X 337 6.061 1.742 3.687 1.00 2.33 C ATOM 403 C CYS X 337 5.456 2.777 2.722 1.00 43.43 C ATOM 404 O CYS X 337 4.269 3.112 2.822 1.00 20.10 O ATOM 405 CB CYS X 337 5.332 0.394 3.559 1.00 74.14 C ATOM 406 SG CYS X 337 5.281 -0.273 1.868 1.00 15.14 S ATOM 0 H CYS X 337 5.466 1.579 5.692 1.00 42.44 H new ATOM 0 HA CYS X 337 7.109 1.613 3.417 1.00 2.33 H new ATOM 0 HB2 CYS X 337 5.820 -0.333 4.209 1.00 74.14 H new ATOM 0 HB3 CYS X 337 4.311 0.511 3.922 1.00 74.14 H new ATOM 0 HG CYS X 337 5.033 -1.548 1.912 1.00 15.14 H new ATOM 411 N GLU X 338 6.313 3.281 1.812 1.00 34.14 N ATOM 412 CA GLU X 338 5.958 4.325 0.830 1.00 23.31 C ATOM 413 C GLU X 338 5.037 3.769 -0.264 1.00 62.13 C ATOM 414 O GLU X 338 4.281 4.519 -0.886 1.00 13.31 O ATOM 415 CB GLU X 338 7.243 4.947 0.220 1.00 12.21 C ATOM 416 CG GLU X 338 8.164 5.610 1.269 1.00 24.52 C ATOM 417 CD GLU X 338 9.455 6.172 0.661 1.00 34.20 C ATOM 418 OE1 GLU X 338 10.433 5.412 0.519 1.00 43.34 O ATOM 419 OE2 GLU X 338 9.498 7.372 0.307 1.00 41.04 O ATOM 0 H GLU X 338 7.282 2.971 1.737 1.00 34.14 H new ATOM 0 HA GLU X 338 5.408 5.111 1.348 1.00 23.31 H new ATOM 0 HB2 GLU X 338 7.801 4.170 -0.302 1.00 12.21 H new ATOM 0 HB3 GLU X 338 6.959 5.691 -0.525 1.00 12.21 H new ATOM 0 HG2 GLU X 338 7.621 6.415 1.764 1.00 24.52 H new ATOM 0 HG3 GLU X 338 8.418 4.878 2.036 1.00 24.52 H new ATOM 426 N PHE X 339 5.120 2.451 -0.488 1.00 14.42 N ATOM 427 CA PHE X 339 4.171 1.715 -1.335 1.00 1.05 C ATOM 428 C PHE X 339 2.849 1.595 -0.562 1.00 62.15 C ATOM 429 O PHE X 339 2.862 1.211 0.622 1.00 54.23 O ATOM 430 CB PHE X 339 4.725 0.301 -1.670 1.00 31.22 C ATOM 431 CG PHE X 339 6.093 0.285 -2.348 1.00 32.51 C ATOM 432 CD1 PHE X 339 6.204 0.169 -3.734 1.00 12.35 C ATOM 433 CD2 PHE X 339 7.272 0.371 -1.597 1.00 52.03 C ATOM 434 CE1 PHE X 339 7.444 0.146 -4.344 1.00 4.41 C ATOM 435 CE2 PHE X 339 8.508 0.352 -2.213 1.00 32.23 C ATOM 436 CZ PHE X 339 8.590 0.234 -3.583 1.00 22.13 C ATOM 0 H PHE X 339 5.850 1.863 -0.086 1.00 14.42 H new ATOM 0 HA PHE X 339 4.017 2.244 -2.275 1.00 1.05 H new ATOM 0 HB2 PHE X 339 4.787 -0.276 -0.747 1.00 31.22 H new ATOM 0 HB3 PHE X 339 4.010 -0.208 -2.317 1.00 31.22 H new ATOM 0 HD1 PHE X 339 5.311 0.096 -4.337 1.00 12.35 H new ATOM 0 HD2 PHE X 339 7.214 0.453 -0.522 1.00 52.03 H new ATOM 0 HE1 PHE X 339 7.515 0.059 -5.418 1.00 4.41 H new ATOM 0 HE2 PHE X 339 9.408 0.430 -1.622 1.00 32.23 H new ATOM 0 HZ PHE X 339 9.557 0.210 -4.063 1.00 22.13 H new ATOM 446 N VAL X 340 1.727 1.926 -1.216 1.00 51.32 N ATOM 447 CA VAL X 340 0.410 1.942 -0.564 1.00 45.13 C ATOM 448 C VAL X 340 -0.162 0.517 -0.453 1.00 44.32 C ATOM 449 O VAL X 340 0.042 -0.325 -1.334 1.00 2.03 O ATOM 450 CB VAL X 340 -0.602 2.900 -1.300 1.00 45.02 C ATOM 451 CG1 VAL X 340 -0.906 2.425 -2.738 1.00 21.34 C ATOM 452 CG2 VAL X 340 -1.904 3.079 -0.479 1.00 64.22 C ATOM 0 H VAL X 340 1.706 2.188 -2.202 1.00 51.32 H new ATOM 0 HA VAL X 340 0.551 2.336 0.442 1.00 45.13 H new ATOM 0 HB VAL X 340 -0.121 3.875 -1.380 1.00 45.02 H new ATOM 0 HG11 VAL X 340 -1.608 3.114 -3.208 1.00 21.34 H new ATOM 0 HG12 VAL X 340 0.018 2.398 -3.315 1.00 21.34 H new ATOM 0 HG13 VAL X 340 -1.344 1.427 -2.707 1.00 21.34 H new ATOM 0 HG21 VAL X 340 -2.582 3.745 -1.013 1.00 64.22 H new ATOM 0 HG22 VAL X 340 -2.383 2.110 -0.340 1.00 64.22 H new ATOM 0 HG23 VAL X 340 -1.665 3.508 0.494 1.00 64.22 H new ATOM 462 N HIS X 341 -0.846 0.263 0.664 1.00 2.12 N ATOM 463 CA HIS X 341 -1.484 -1.029 0.956 1.00 2.31 C ATOM 464 C HIS X 341 -2.919 -1.015 0.386 1.00 43.14 C ATOM 465 O HIS X 341 -3.570 0.035 0.438 1.00 63.54 O ATOM 466 CB HIS X 341 -1.453 -1.278 2.498 1.00 64.31 C ATOM 467 CG HIS X 341 -0.075 -1.096 3.088 1.00 52.34 C ATOM 468 ND1 HIS X 341 1.127 -1.430 2.564 1.00 1.10 N flip ATOM 469 CD2 HIS X 341 0.197 -0.424 4.266 1.00 4.15 C flip ATOM 470 CE1 HIS X 341 2.145 -0.982 3.388 1.00 14.20 C flip ATOM 471 NE2 HIS X 341 1.527 -0.383 4.413 1.00 0.33 N flip ATOM 0 H HIS X 341 -0.976 0.955 1.402 1.00 2.12 H new ATOM 0 HA HIS X 341 -0.947 -1.851 0.483 1.00 2.31 H new ATOM 0 HB2 HIS X 341 -2.147 -0.594 2.987 1.00 64.31 H new ATOM 0 HB3 HIS X 341 -1.803 -2.289 2.706 1.00 64.31 H new ATOM 0 HD1 HIS X 341 1.263 -1.938 1.690 1.00 1.10 H new ATOM 0 HD2 HIS X 341 -0.532 -0.007 4.945 1.00 4.15 H new ATOM 0 HE1 HIS X 341 3.209 -1.092 3.236 1.00 14.20 H new ATOM 479 N PRO X 342 -3.414 -2.157 -0.215 1.00 14.14 N ATOM 480 CA PRO X 342 -4.762 -2.234 -0.865 1.00 0.44 C ATOM 481 C PRO X 342 -5.891 -1.793 0.081 1.00 3.13 C ATOM 482 O PRO X 342 -6.849 -1.134 -0.338 1.00 53.25 O ATOM 483 CB PRO X 342 -4.897 -3.724 -1.298 1.00 1.03 C ATOM 484 CG PRO X 342 -3.820 -4.456 -0.546 1.00 51.23 C ATOM 485 CD PRO X 342 -2.700 -3.455 -0.326 1.00 24.40 C ATOM 0 HA PRO X 342 -4.848 -1.554 -1.713 1.00 0.44 H new ATOM 0 HB2 PRO X 342 -5.884 -4.117 -1.053 1.00 1.03 H new ATOM 0 HB3 PRO X 342 -4.769 -3.834 -2.375 1.00 1.03 H new ATOM 0 HG2 PRO X 342 -4.197 -4.833 0.405 1.00 51.23 H new ATOM 0 HG3 PRO X 342 -3.466 -5.317 -1.113 1.00 51.23 H new ATOM 0 HD2 PRO X 342 -2.132 -3.680 0.577 1.00 24.40 H new ATOM 0 HD3 PRO X 342 -1.993 -3.455 -1.155 1.00 24.40 H new