USER MOD reduce.3.24.130724 H: found=0, std=0, add=214, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 211 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: A 198 CYS SG : rot 178:sc= 0.401 USER MOD Set 1.2: A 201 CYS SG : rot -98:sc= -0.147 USER MOD Set 1.3: A 214 HIS : no HE2:sc= 0.253 K(o=-1.2,f=-9.1) USER MOD Set 1.4: A 218 HIS : no HE2:sc= -1.75 K(o=-1.2,f=-3.8) USER MOD Single : A 194 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 196 TYR OH : rot 180:sc= 0 USER MOD Single : A 200 GLN : amide:sc=-0.00559 K(o=-0.0056,f=-0.68) USER MOD Single : A 203 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 206 SER OG : rot 180:sc= 0 USER MOD Single : A 207 GLN : amide:sc= -0.42 X(o=-0.42,f=-0.42) USER MOD Single : A 208 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 210 SER OG : rot -170:sc= -0.714 USER MOD Single : A 219 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 88 N LYS A 194 -4.074 6.922 -1.965 1.00 0.00 N ATOM 89 CA LYS A 194 -4.905 5.736 -2.136 1.00 0.00 C ATOM 90 C LYS A 194 -5.357 5.190 -0.785 1.00 0.00 C ATOM 91 O LYS A 194 -4.727 5.422 0.247 1.00 0.00 O ATOM 92 CB LYS A 194 -4.139 4.657 -2.904 1.00 0.00 C ATOM 93 CG LYS A 194 -3.982 4.960 -4.384 1.00 0.00 C ATOM 94 CD LYS A 194 -5.273 4.707 -5.145 1.00 0.00 C ATOM 95 CE LYS A 194 -5.071 4.846 -6.647 1.00 0.00 C ATOM 96 NZ LYS A 194 -5.121 6.268 -7.084 1.00 0.00 N ATOM 0 HA LYS A 194 -5.788 6.021 -2.707 1.00 0.00 H new ATOM 0 HB2 LYS A 194 -3.151 4.538 -2.459 1.00 0.00 H new ATOM 0 HB3 LYS A 194 -4.657 3.705 -2.790 1.00 0.00 H new ATOM 0 HG2 LYS A 194 -3.680 5.999 -4.514 1.00 0.00 H new ATOM 0 HG3 LYS A 194 -3.186 4.342 -4.800 1.00 0.00 H new ATOM 0 HD2 LYS A 194 -5.641 3.707 -4.917 1.00 0.00 H new ATOM 0 HD3 LYS A 194 -6.036 5.411 -4.813 1.00 0.00 H new ATOM 0 HE2 LYS A 194 -4.110 4.414 -6.926 1.00 0.00 H new ATOM 0 HE3 LYS A 194 -5.840 4.278 -7.171 1.00 0.00 H new ATOM 0 HZ1 LYS A 194 -4.979 6.320 -8.113 1.00 0.00 H new ATOM 0 HZ2 LYS A 194 -6.047 6.673 -6.841 1.00 0.00 H new ATOM 0 HZ3 LYS A 194 -4.371 6.805 -6.604 1.00 0.00 H new ATOM 110 N PRO A 195 -6.472 4.445 -0.790 1.00 0.00 N ATOM 111 CA PRO A 195 -7.031 3.849 0.427 1.00 0.00 C ATOM 112 C PRO A 195 -6.163 2.720 0.971 1.00 0.00 C ATOM 113 O PRO A 195 -6.180 2.431 2.168 1.00 0.00 O ATOM 114 CB PRO A 195 -8.387 3.307 -0.034 1.00 0.00 C ATOM 115 CG PRO A 195 -8.222 3.068 -1.495 1.00 0.00 C ATOM 116 CD PRO A 195 -7.274 4.128 -1.984 1.00 0.00 C ATOM 0 HA PRO A 195 -7.100 4.571 1.240 1.00 0.00 H new ATOM 0 HB2 PRO A 195 -8.645 2.387 0.491 1.00 0.00 H new ATOM 0 HB3 PRO A 195 -9.187 4.021 0.163 1.00 0.00 H new ATOM 0 HG2 PRO A 195 -7.824 2.071 -1.685 1.00 0.00 H new ATOM 0 HG3 PRO A 195 -9.180 3.133 -2.012 1.00 0.00 H new ATOM 0 HD2 PRO A 195 -6.651 3.764 -2.801 1.00 0.00 H new ATOM 0 HD3 PRO A 195 -7.807 5.004 -2.354 1.00 0.00 H new ATOM 124 N TYR A 196 -5.405 2.084 0.085 1.00 0.00 N ATOM 125 CA TYR A 196 -4.530 0.984 0.476 1.00 0.00 C ATOM 126 C TYR A 196 -3.201 1.509 1.011 1.00 0.00 C ATOM 127 O TYR A 196 -2.322 1.901 0.244 1.00 0.00 O ATOM 128 CB TYR A 196 -4.283 0.054 -0.713 1.00 0.00 C ATOM 129 CG TYR A 196 -5.531 -0.258 -1.508 1.00 0.00 C ATOM 130 CD1 TYR A 196 -6.338 -1.339 -1.175 1.00 0.00 C ATOM 131 CD2 TYR A 196 -5.903 0.528 -2.592 1.00 0.00 C ATOM 132 CE1 TYR A 196 -7.479 -1.628 -1.899 1.00 0.00 C ATOM 133 CE2 TYR A 196 -7.042 0.247 -3.320 1.00 0.00 C ATOM 134 CZ TYR A 196 -7.827 -0.832 -2.970 1.00 0.00 C ATOM 135 OH TYR A 196 -8.962 -1.116 -3.694 1.00 0.00 O ATOM 0 H TYR A 196 -5.378 2.311 -0.909 1.00 0.00 H new ATOM 0 HA TYR A 196 -5.024 0.424 1.270 1.00 0.00 H new ATOM 0 HB2 TYR A 196 -3.546 0.511 -1.374 1.00 0.00 H new ATOM 0 HB3 TYR A 196 -3.851 -0.879 -0.350 1.00 0.00 H new ATOM 0 HD1 TYR A 196 -6.069 -1.964 -0.336 1.00 0.00 H new ATOM 0 HD2 TYR A 196 -5.291 1.373 -2.870 1.00 0.00 H new ATOM 0 HE1 TYR A 196 -8.095 -2.473 -1.628 1.00 0.00 H new ATOM 0 HE2 TYR A 196 -7.317 0.869 -4.159 1.00 0.00 H new ATOM 0 HH TYR A 196 -9.064 -0.459 -4.414 1.00 0.00 H new ATOM 145 N ARG A 197 -3.063 1.511 2.332 1.00 0.00 N ATOM 146 CA ARG A 197 -1.842 1.987 2.972 1.00 0.00 C ATOM 147 C ARG A 197 -1.425 1.057 4.107 1.00 0.00 C ATOM 148 O ARG A 197 -2.093 0.980 5.138 1.00 0.00 O ATOM 149 CB ARG A 197 -2.042 3.406 3.508 1.00 0.00 C ATOM 150 CG ARG A 197 -0.800 3.990 4.162 1.00 0.00 C ATOM 151 CD ARG A 197 -1.160 4.909 5.319 1.00 0.00 C ATOM 152 NE ARG A 197 -1.711 4.172 6.452 1.00 0.00 N ATOM 153 CZ ARG A 197 -1.856 4.691 7.667 1.00 0.00 C ATOM 154 NH1 ARG A 197 -1.492 5.944 7.903 1.00 0.00 N ATOM 155 NH2 ARG A 197 -2.365 3.957 8.647 1.00 0.00 N ATOM 0 H ARG A 197 -3.781 1.189 2.981 1.00 0.00 H new ATOM 0 HA ARG A 197 -1.049 1.997 2.224 1.00 0.00 H new ATOM 0 HB2 ARG A 197 -2.350 4.055 2.688 1.00 0.00 H new ATOM 0 HB3 ARG A 197 -2.856 3.400 4.233 1.00 0.00 H new ATOM 0 HG2 ARG A 197 -0.163 3.182 4.522 1.00 0.00 H new ATOM 0 HG3 ARG A 197 -0.224 4.544 3.421 1.00 0.00 H new ATOM 0 HD2 ARG A 197 -0.272 5.454 5.639 1.00 0.00 H new ATOM 0 HD3 ARG A 197 -1.885 5.650 4.981 1.00 0.00 H new ATOM 0 HE ARG A 197 -2.001 3.205 6.303 1.00 0.00 H new ATOM 0 HH11 ARG A 197 -1.100 6.511 7.151 1.00 0.00 H new ATOM 0 HH12 ARG A 197 -1.604 6.341 8.836 1.00 0.00 H new ATOM 0 HH21 ARG A 197 -2.646 2.993 8.469 1.00 0.00 H new ATOM 0 HH22 ARG A 197 -2.476 4.357 9.579 1.00 0.00 H new ATOM 169 N CYS A 198 -0.315 0.353 3.910 1.00 0.00 N ATOM 170 CA CYS A 198 0.192 -0.573 4.916 1.00 0.00 C ATOM 171 C CYS A 198 0.706 0.181 6.139 1.00 0.00 C ATOM 172 O CYS A 198 1.544 1.075 6.023 1.00 0.00 O ATOM 173 CB CYS A 198 1.310 -1.435 4.327 1.00 0.00 C ATOM 174 SG CYS A 198 1.753 -2.878 5.349 1.00 0.00 S ATOM 0 H CYS A 198 0.251 0.406 3.063 1.00 0.00 H new ATOM 0 HA CYS A 198 -0.629 -1.218 5.228 1.00 0.00 H new ATOM 0 HB2 CYS A 198 1.005 -1.782 3.340 1.00 0.00 H new ATOM 0 HB3 CYS A 198 2.196 -0.816 4.187 1.00 0.00 H new ATOM 0 HG CYS A 198 2.678 -3.567 4.749 1.00 0.00 H new ATOM 179 N ASP A 199 0.198 -0.187 7.310 1.00 0.00 N ATOM 180 CA ASP A 199 0.606 0.453 8.555 1.00 0.00 C ATOM 181 C ASP A 199 1.827 -0.243 9.149 1.00 0.00 C ATOM 182 O ASP A 199 2.446 0.262 10.085 1.00 0.00 O ATOM 183 CB ASP A 199 -0.545 0.437 9.563 1.00 0.00 C ATOM 184 CG ASP A 199 -1.185 -0.931 9.689 1.00 0.00 C ATOM 185 OD1 ASP A 199 -0.692 -1.744 10.499 1.00 0.00 O ATOM 186 OD2 ASP A 199 -2.179 -1.190 8.978 1.00 0.00 O ATOM 0 H ASP A 199 -0.497 -0.925 7.423 1.00 0.00 H new ATOM 0 HA ASP A 199 0.871 1.487 8.333 1.00 0.00 H new ATOM 0 HB2 ASP A 199 -0.174 0.753 10.538 1.00 0.00 H new ATOM 0 HB3 ASP A 199 -1.300 1.162 9.259 1.00 0.00 H new ATOM 191 N GLN A 200 2.167 -1.403 8.597 1.00 0.00 N ATOM 192 CA GLN A 200 3.313 -2.168 9.074 1.00 0.00 C ATOM 193 C GLN A 200 4.621 -1.505 8.656 1.00 0.00 C ATOM 194 O GLN A 200 5.588 -1.479 9.419 1.00 0.00 O ATOM 195 CB GLN A 200 3.258 -3.599 8.535 1.00 0.00 C ATOM 196 CG GLN A 200 1.927 -4.291 8.783 1.00 0.00 C ATOM 197 CD GLN A 200 1.629 -4.470 10.259 1.00 0.00 C ATOM 198 OE1 GLN A 200 2.540 -4.583 11.079 1.00 0.00 O ATOM 199 NE2 GLN A 200 0.347 -4.497 10.605 1.00 0.00 N ATOM 0 H GLN A 200 1.666 -1.833 7.820 1.00 0.00 H new ATOM 0 HA GLN A 200 3.272 -2.196 10.163 1.00 0.00 H new ATOM 0 HB2 GLN A 200 3.456 -3.583 7.463 1.00 0.00 H new ATOM 0 HB3 GLN A 200 4.054 -4.183 8.997 1.00 0.00 H new ATOM 0 HG2 GLN A 200 1.128 -3.710 8.323 1.00 0.00 H new ATOM 0 HG3 GLN A 200 1.933 -5.266 8.296 1.00 0.00 H new ATOM 0 HE21 GLN A 200 -0.376 -4.400 9.892 1.00 0.00 H new ATOM 0 HE22 GLN A 200 0.085 -4.615 11.584 1.00 0.00 H new ATOM 208 N CYS A 201 4.646 -0.971 7.440 1.00 0.00 N ATOM 209 CA CYS A 201 5.836 -0.308 6.919 1.00 0.00 C ATOM 210 C CYS A 201 5.550 1.157 6.607 1.00 0.00 C ATOM 211 O CYS A 201 6.421 2.015 6.746 1.00 0.00 O ATOM 212 CB CYS A 201 6.333 -1.022 5.661 1.00 0.00 C ATOM 213 SG CYS A 201 5.118 -1.070 4.304 1.00 0.00 S ATOM 0 H CYS A 201 3.855 -0.984 6.796 1.00 0.00 H new ATOM 0 HA CYS A 201 6.611 -0.353 7.684 1.00 0.00 H new ATOM 0 HB2 CYS A 201 7.237 -0.526 5.308 1.00 0.00 H new ATOM 0 HB3 CYS A 201 6.611 -2.043 5.922 1.00 0.00 H new ATOM 0 HG CYS A 201 4.510 -2.219 4.306 1.00 0.00 H new ATOM 218 N GLY A 202 4.321 1.437 6.184 1.00 0.00 N ATOM 219 CA GLY A 202 3.940 2.800 5.858 1.00 0.00 C ATOM 220 C GLY A 202 4.026 3.086 4.372 1.00 0.00 C ATOM 221 O GLY A 202 4.594 4.097 3.958 1.00 0.00 O ATOM 0 H GLY A 202 3.582 0.745 6.061 1.00 0.00 H new ATOM 0 HA2 GLY A 202 2.922 2.981 6.201 1.00 0.00 H new ATOM 0 HA3 GLY A 202 4.586 3.493 6.396 1.00 0.00 H new ATOM 225 N LYS A 203 3.462 2.193 3.565 1.00 0.00 N ATOM 226 CA LYS A 203 3.477 2.354 2.116 1.00 0.00 C ATOM 227 C LYS A 203 2.074 2.629 1.585 1.00 0.00 C ATOM 228 O LYS A 203 1.115 2.713 2.352 1.00 0.00 O ATOM 229 CB LYS A 203 4.050 1.101 1.450 1.00 0.00 C ATOM 230 CG LYS A 203 5.502 1.247 1.027 1.00 0.00 C ATOM 231 CD LYS A 203 5.874 0.238 -0.046 1.00 0.00 C ATOM 232 CE LYS A 203 7.288 0.465 -0.558 1.00 0.00 C ATOM 233 NZ LYS A 203 8.150 -0.732 -0.357 1.00 0.00 N ATOM 0 H LYS A 203 2.989 1.350 3.890 1.00 0.00 H new ATOM 0 HA LYS A 203 4.111 3.208 1.876 1.00 0.00 H new ATOM 0 HB2 LYS A 203 3.964 0.261 2.140 1.00 0.00 H new ATOM 0 HB3 LYS A 203 3.448 0.857 0.575 1.00 0.00 H new ATOM 0 HG2 LYS A 203 5.673 2.257 0.654 1.00 0.00 H new ATOM 0 HG3 LYS A 203 6.150 1.113 1.894 1.00 0.00 H new ATOM 0 HD2 LYS A 203 5.789 -0.771 0.357 1.00 0.00 H new ATOM 0 HD3 LYS A 203 5.170 0.310 -0.875 1.00 0.00 H new ATOM 0 HE2 LYS A 203 7.254 0.714 -1.619 1.00 0.00 H new ATOM 0 HE3 LYS A 203 7.728 1.319 -0.044 1.00 0.00 H new ATOM 0 HZ1 LYS A 203 9.105 -0.537 -0.719 1.00 0.00 H new ATOM 0 HZ2 LYS A 203 8.203 -0.955 0.657 1.00 0.00 H new ATOM 0 HZ3 LYS A 203 7.745 -1.542 -0.869 1.00 0.00 H new ATOM 247 N ALA A 204 1.961 2.766 0.268 1.00 0.00 N ATOM 248 CA ALA A 204 0.675 3.027 -0.366 1.00 0.00 C ATOM 249 C ALA A 204 0.543 2.261 -1.677 1.00 0.00 C ATOM 250 O ALA A 204 1.502 2.149 -2.441 1.00 0.00 O ATOM 251 CB ALA A 204 0.498 4.520 -0.604 1.00 0.00 C ATOM 0 H ALA A 204 2.745 2.700 -0.381 1.00 0.00 H new ATOM 0 HA ALA A 204 -0.110 2.681 0.306 1.00 0.00 H new ATOM 0 HB1 ALA A 204 -0.467 4.701 -1.078 1.00 0.00 H new ATOM 0 HB2 ALA A 204 0.539 5.048 0.349 1.00 0.00 H new ATOM 0 HB3 ALA A 204 1.295 4.882 -1.254 1.00 0.00 H new ATOM 257 N PHE A 205 -0.650 1.735 -1.933 1.00 0.00 N ATOM 258 CA PHE A 205 -0.907 0.978 -3.152 1.00 0.00 C ATOM 259 C PHE A 205 -2.190 1.453 -3.828 1.00 0.00 C ATOM 260 O PHE A 205 -3.092 1.975 -3.173 1.00 0.00 O ATOM 261 CB PHE A 205 -1.006 -0.517 -2.838 1.00 0.00 C ATOM 262 CG PHE A 205 0.095 -1.016 -1.947 1.00 0.00 C ATOM 263 CD1 PHE A 205 -0.011 -0.915 -0.569 1.00 0.00 C ATOM 264 CD2 PHE A 205 1.236 -1.588 -2.487 1.00 0.00 C ATOM 265 CE1 PHE A 205 1.001 -1.373 0.253 1.00 0.00 C ATOM 266 CE2 PHE A 205 2.252 -2.048 -1.670 1.00 0.00 C ATOM 267 CZ PHE A 205 2.133 -1.941 -0.298 1.00 0.00 C ATOM 0 H PHE A 205 -1.455 1.819 -1.312 1.00 0.00 H new ATOM 0 HA PHE A 205 -0.074 1.145 -3.835 1.00 0.00 H new ATOM 0 HB2 PHE A 205 -1.966 -0.718 -2.363 1.00 0.00 H new ATOM 0 HB3 PHE A 205 -0.989 -1.078 -3.772 1.00 0.00 H new ATOM 0 HD1 PHE A 205 -0.895 -0.473 -0.132 1.00 0.00 H new ATOM 0 HD2 PHE A 205 1.333 -1.675 -3.559 1.00 0.00 H new ATOM 0 HE1 PHE A 205 0.907 -1.287 1.325 1.00 0.00 H new ATOM 0 HE2 PHE A 205 3.137 -2.490 -2.104 1.00 0.00 H new ATOM 0 HZ PHE A 205 2.924 -2.301 0.343 1.00 0.00 H new ATOM 277 N SER A 206 -2.262 1.269 -5.142 1.00 0.00 N ATOM 278 CA SER A 206 -3.432 1.682 -5.908 1.00 0.00 C ATOM 279 C SER A 206 -4.487 0.580 -5.927 1.00 0.00 C ATOM 280 O SER A 206 -5.680 0.851 -6.060 1.00 0.00 O ATOM 281 CB SER A 206 -3.029 2.043 -7.340 1.00 0.00 C ATOM 282 OG SER A 206 -1.801 2.749 -7.361 1.00 0.00 O ATOM 0 H SER A 206 -1.524 0.837 -5.698 1.00 0.00 H new ATOM 0 HA SER A 206 -3.859 2.561 -5.425 1.00 0.00 H new ATOM 0 HB2 SER A 206 -2.940 1.135 -7.936 1.00 0.00 H new ATOM 0 HB3 SER A 206 -3.809 2.650 -7.799 1.00 0.00 H new ATOM 0 HG SER A 206 -1.565 2.967 -8.287 1.00 0.00 H new ATOM 288 N GLN A 207 -4.036 -0.663 -5.793 1.00 0.00 N ATOM 289 CA GLN A 207 -4.941 -1.807 -5.795 1.00 0.00 C ATOM 290 C GLN A 207 -4.777 -2.633 -4.523 1.00 0.00 C ATOM 291 O GLN A 207 -3.734 -2.587 -3.870 1.00 0.00 O ATOM 292 CB GLN A 207 -4.686 -2.683 -7.022 1.00 0.00 C ATOM 293 CG GLN A 207 -5.299 -2.133 -8.300 1.00 0.00 C ATOM 294 CD GLN A 207 -6.779 -1.838 -8.158 1.00 0.00 C ATOM 295 OE1 GLN A 207 -7.552 -2.685 -7.709 1.00 0.00 O ATOM 296 NE2 GLN A 207 -7.181 -0.631 -8.539 1.00 0.00 N ATOM 0 H GLN A 207 -3.051 -0.904 -5.682 1.00 0.00 H new ATOM 0 HA GLN A 207 -5.963 -1.430 -5.832 1.00 0.00 H new ATOM 0 HB2 GLN A 207 -3.611 -2.793 -7.163 1.00 0.00 H new ATOM 0 HB3 GLN A 207 -5.087 -3.680 -6.836 1.00 0.00 H new ATOM 0 HG2 GLN A 207 -4.776 -1.220 -8.585 1.00 0.00 H new ATOM 0 HG3 GLN A 207 -5.151 -2.850 -9.107 1.00 0.00 H new ATOM 0 HE21 GLN A 207 -6.505 0.040 -8.905 1.00 0.00 H new ATOM 0 HE22 GLN A 207 -8.165 -0.374 -8.465 1.00 0.00 H new ATOM 305 N LYS A 208 -5.814 -3.388 -4.176 1.00 0.00 N ATOM 306 CA LYS A 208 -5.786 -4.226 -2.983 1.00 0.00 C ATOM 307 C LYS A 208 -4.848 -5.413 -3.174 1.00 0.00 C ATOM 308 O LYS A 208 -3.936 -5.631 -2.377 1.00 0.00 O ATOM 309 CB LYS A 208 -7.194 -4.723 -2.651 1.00 0.00 C ATOM 310 CG LYS A 208 -7.428 -4.942 -1.166 1.00 0.00 C ATOM 311 CD LYS A 208 -7.171 -6.386 -0.768 1.00 0.00 C ATOM 312 CE LYS A 208 -6.604 -6.483 0.640 1.00 0.00 C ATOM 313 NZ LYS A 208 -7.115 -7.681 1.362 1.00 0.00 N ATOM 0 H LYS A 208 -6.685 -3.437 -4.705 1.00 0.00 H new ATOM 0 HA LYS A 208 -5.416 -3.623 -2.154 1.00 0.00 H new ATOM 0 HB2 LYS A 208 -7.922 -4.001 -3.022 1.00 0.00 H new ATOM 0 HB3 LYS A 208 -7.374 -5.659 -3.180 1.00 0.00 H new ATOM 0 HG2 LYS A 208 -6.775 -4.284 -0.593 1.00 0.00 H new ATOM 0 HG3 LYS A 208 -8.453 -4.671 -0.914 1.00 0.00 H new ATOM 0 HD2 LYS A 208 -8.101 -6.952 -0.827 1.00 0.00 H new ATOM 0 HD3 LYS A 208 -6.476 -6.841 -1.474 1.00 0.00 H new ATOM 0 HE2 LYS A 208 -5.516 -6.525 0.591 1.00 0.00 H new ATOM 0 HE3 LYS A 208 -6.864 -5.584 1.199 1.00 0.00 H new ATOM 0 HZ1 LYS A 208 -6.705 -7.711 2.317 1.00 0.00 H new ATOM 0 HZ2 LYS A 208 -8.151 -7.629 1.431 1.00 0.00 H new ATOM 0 HZ3 LYS A 208 -6.845 -8.541 0.842 1.00 0.00 H new ATOM 327 N GLY A 209 -5.077 -6.178 -4.237 1.00 0.00 N ATOM 328 CA GLY A 209 -4.243 -7.333 -4.514 1.00 0.00 C ATOM 329 C GLY A 209 -2.764 -7.015 -4.425 1.00 0.00 C ATOM 330 O GLY A 209 -1.995 -7.767 -3.825 1.00 0.00 O ATOM 0 H GLY A 209 -5.825 -6.018 -4.911 1.00 0.00 H new ATOM 0 HA2 GLY A 209 -4.483 -8.128 -3.809 1.00 0.00 H new ATOM 0 HA3 GLY A 209 -4.471 -7.711 -5.511 1.00 0.00 H new ATOM 334 N SER A 210 -2.363 -5.898 -5.024 1.00 0.00 N ATOM 335 CA SER A 210 -0.965 -5.485 -5.015 1.00 0.00 C ATOM 336 C SER A 210 -0.412 -5.472 -3.593 1.00 0.00 C ATOM 337 O SER A 210 0.751 -5.808 -3.363 1.00 0.00 O ATOM 338 CB SER A 210 -0.816 -4.099 -5.645 1.00 0.00 C ATOM 339 OG SER A 210 -1.690 -3.945 -6.749 1.00 0.00 O ATOM 0 H SER A 210 -2.987 -5.263 -5.522 1.00 0.00 H new ATOM 0 HA SER A 210 -0.395 -6.206 -5.602 1.00 0.00 H new ATOM 0 HB2 SER A 210 -1.028 -3.332 -4.900 1.00 0.00 H new ATOM 0 HB3 SER A 210 0.214 -3.952 -5.969 1.00 0.00 H new ATOM 0 HG SER A 210 -1.468 -3.120 -7.229 1.00 0.00 H new ATOM 345 N LEU A 211 -1.253 -5.082 -2.641 1.00 0.00 N ATOM 346 CA LEU A 211 -0.850 -5.024 -1.240 1.00 0.00 C ATOM 347 C LEU A 211 -0.769 -6.424 -0.639 1.00 0.00 C ATOM 348 O LEU A 211 0.047 -6.683 0.245 1.00 0.00 O ATOM 349 CB LEU A 211 -1.835 -4.169 -0.441 1.00 0.00 C ATOM 350 CG LEU A 211 -1.782 -4.328 1.079 1.00 0.00 C ATOM 351 CD1 LEU A 211 -0.375 -4.066 1.594 1.00 0.00 C ATOM 352 CD2 LEU A 211 -2.779 -3.394 1.748 1.00 0.00 C ATOM 0 H LEU A 211 -2.218 -4.801 -2.814 1.00 0.00 H new ATOM 0 HA LEU A 211 0.139 -4.569 -1.190 1.00 0.00 H new ATOM 0 HB2 LEU A 211 -1.656 -3.122 -0.683 1.00 0.00 H new ATOM 0 HB3 LEU A 211 -2.845 -4.405 -0.776 1.00 0.00 H new ATOM 0 HG LEU A 211 -2.053 -5.354 1.328 1.00 0.00 H new ATOM 0 HD11 LEU A 211 -0.356 -4.184 2.677 1.00 0.00 H new ATOM 0 HD12 LEU A 211 0.317 -4.776 1.140 1.00 0.00 H new ATOM 0 HD13 LEU A 211 -0.076 -3.051 1.334 1.00 0.00 H new ATOM 0 HD21 LEU A 211 -2.727 -3.521 2.829 1.00 0.00 H new ATOM 0 HD22 LEU A 211 -2.539 -2.362 1.492 1.00 0.00 H new ATOM 0 HD23 LEU A 211 -3.786 -3.629 1.403 1.00 0.00 H new ATOM 364 N ILE A 212 -1.619 -7.321 -1.126 1.00 0.00 N ATOM 365 CA ILE A 212 -1.641 -8.695 -0.639 1.00 0.00 C ATOM 366 C ILE A 212 -0.318 -9.399 -0.919 1.00 0.00 C ATOM 367 O ILE A 212 0.074 -10.317 -0.199 1.00 0.00 O ATOM 368 CB ILE A 212 -2.785 -9.502 -1.281 1.00 0.00 C ATOM 369 CG1 ILE A 212 -4.099 -8.721 -1.198 1.00 0.00 C ATOM 370 CG2 ILE A 212 -2.924 -10.856 -0.602 1.00 0.00 C ATOM 371 CD1 ILE A 212 -5.295 -9.495 -1.706 1.00 0.00 C ATOM 0 H ILE A 212 -2.302 -7.121 -1.857 1.00 0.00 H new ATOM 0 HA ILE A 212 -1.802 -8.645 0.438 1.00 0.00 H new ATOM 0 HB ILE A 212 -2.548 -9.667 -2.332 1.00 0.00 H new ATOM 0 HG12 ILE A 212 -4.276 -8.433 -0.162 1.00 0.00 H new ATOM 0 HG13 ILE A 212 -4.002 -7.800 -1.773 1.00 0.00 H new ATOM 0 HG21 ILE A 212 -3.737 -11.414 -1.067 1.00 0.00 H new ATOM 0 HG22 ILE A 212 -1.993 -11.413 -0.708 1.00 0.00 H new ATOM 0 HG23 ILE A 212 -3.142 -10.712 0.456 1.00 0.00 H new ATOM 0 HD11 ILE A 212 -6.191 -8.880 -1.617 1.00 0.00 H new ATOM 0 HD12 ILE A 212 -5.139 -9.760 -2.752 1.00 0.00 H new ATOM 0 HD13 ILE A 212 -5.418 -10.403 -1.116 1.00 0.00 H new ATOM 383 N VAL A 213 0.368 -8.960 -1.969 1.00 0.00 N ATOM 384 CA VAL A 213 1.650 -9.546 -2.344 1.00 0.00 C ATOM 385 C VAL A 213 2.792 -8.923 -1.548 1.00 0.00 C ATOM 386 O VAL A 213 3.921 -9.414 -1.575 1.00 0.00 O ATOM 387 CB VAL A 213 1.930 -9.369 -3.848 1.00 0.00 C ATOM 388 CG1 VAL A 213 3.155 -10.170 -4.261 1.00 0.00 C ATOM 389 CG2 VAL A 213 0.715 -9.776 -4.667 1.00 0.00 C ATOM 0 H VAL A 213 0.058 -8.201 -2.575 1.00 0.00 H new ATOM 0 HA VAL A 213 1.591 -10.610 -2.117 1.00 0.00 H new ATOM 0 HB VAL A 213 2.133 -8.316 -4.041 1.00 0.00 H new ATOM 0 HG11 VAL A 213 3.337 -10.033 -5.327 1.00 0.00 H new ATOM 0 HG12 VAL A 213 4.022 -9.826 -3.697 1.00 0.00 H new ATOM 0 HG13 VAL A 213 2.985 -11.227 -4.055 1.00 0.00 H new ATOM 0 HG21 VAL A 213 0.930 -9.645 -5.727 1.00 0.00 H new ATOM 0 HG22 VAL A 213 0.478 -10.822 -4.472 1.00 0.00 H new ATOM 0 HG23 VAL A 213 -0.136 -9.154 -4.390 1.00 0.00 H new ATOM 399 N HIS A 214 2.491 -7.839 -0.840 1.00 0.00 N ATOM 400 CA HIS A 214 3.492 -7.149 -0.035 1.00 0.00 C ATOM 401 C HIS A 214 3.467 -7.647 1.407 1.00 0.00 C ATOM 402 O HIS A 214 4.510 -7.764 2.051 1.00 0.00 O ATOM 403 CB HIS A 214 3.253 -5.639 -0.070 1.00 0.00 C ATOM 404 CG HIS A 214 3.725 -4.930 1.162 1.00 0.00 C ATOM 405 ND1 HIS A 214 5.037 -4.552 1.357 1.00 0.00 N ATOM 406 CD2 HIS A 214 3.051 -4.528 2.265 1.00 0.00 C ATOM 407 CE1 HIS A 214 5.150 -3.950 2.527 1.00 0.00 C ATOM 408 NE2 HIS A 214 3.959 -3.922 3.098 1.00 0.00 N ATOM 0 H HIS A 214 1.562 -7.420 -0.808 1.00 0.00 H new ATOM 0 HA HIS A 214 4.473 -7.364 -0.458 1.00 0.00 H new ATOM 0 HB2 HIS A 214 3.761 -5.219 -0.938 1.00 0.00 H new ATOM 0 HB3 HIS A 214 2.188 -5.451 -0.202 1.00 0.00 H new ATOM 0 HD1 HIS A 214 5.801 -4.712 0.700 1.00 0.00 H new ATOM 0 HD2 HIS A 214 1.996 -4.659 2.454 1.00 0.00 H new ATOM 0 HE1 HIS A 214 6.061 -3.549 2.946 1.00 0.00 H new ATOM 416 N ILE A 215 2.271 -7.938 1.907 1.00 0.00 N ATOM 417 CA ILE A 215 2.112 -8.424 3.272 1.00 0.00 C ATOM 418 C ILE A 215 2.899 -9.711 3.493 1.00 0.00 C ATOM 419 O ILE A 215 3.196 -10.082 4.628 1.00 0.00 O ATOM 420 CB ILE A 215 0.631 -8.676 3.610 1.00 0.00 C ATOM 421 CG1 ILE A 215 -0.183 -7.394 3.424 1.00 0.00 C ATOM 422 CG2 ILE A 215 0.494 -9.194 5.034 1.00 0.00 C ATOM 423 CD1 ILE A 215 -1.672 -7.634 3.308 1.00 0.00 C ATOM 0 H ILE A 215 1.398 -7.846 1.388 1.00 0.00 H new ATOM 0 HA ILE A 215 2.500 -7.647 3.931 1.00 0.00 H new ATOM 0 HB ILE A 215 0.242 -9.433 2.929 1.00 0.00 H new ATOM 0 HG12 ILE A 215 0.005 -6.729 4.267 1.00 0.00 H new ATOM 0 HG13 ILE A 215 0.165 -6.880 2.528 1.00 0.00 H new ATOM 0 HG21 ILE A 215 -0.558 -9.367 5.258 1.00 0.00 H new ATOM 0 HG22 ILE A 215 1.046 -10.129 5.136 1.00 0.00 H new ATOM 0 HG23 ILE A 215 0.897 -8.458 5.729 1.00 0.00 H new ATOM 0 HD11 ILE A 215 -2.185 -6.681 3.178 1.00 0.00 H new ATOM 0 HD12 ILE A 215 -1.872 -8.274 2.448 1.00 0.00 H new ATOM 0 HD13 ILE A 215 -2.034 -8.120 4.214 1.00 0.00 H new ATOM 435 N ARG A 216 3.234 -10.388 2.399 1.00 0.00 N ATOM 436 CA ARG A 216 3.987 -11.634 2.473 1.00 0.00 C ATOM 437 C ARG A 216 5.334 -11.416 3.155 1.00 0.00 C ATOM 438 O ARG A 216 5.950 -12.358 3.653 1.00 0.00 O ATOM 439 CB ARG A 216 4.200 -12.210 1.072 1.00 0.00 C ATOM 440 CG ARG A 216 2.938 -12.236 0.226 1.00 0.00 C ATOM 441 CD ARG A 216 3.159 -12.980 -1.082 1.00 0.00 C ATOM 442 NE ARG A 216 2.432 -14.246 -1.121 1.00 0.00 N ATOM 443 CZ ARG A 216 1.120 -14.335 -1.308 1.00 0.00 C ATOM 444 NH1 ARG A 216 0.395 -13.237 -1.473 1.00 0.00 N ATOM 445 NH2 ARG A 216 0.531 -15.524 -1.331 1.00 0.00 N ATOM 0 H ARG A 216 2.996 -10.094 1.452 1.00 0.00 H new ATOM 0 HA ARG A 216 3.410 -12.343 3.066 1.00 0.00 H new ATOM 0 HB2 ARG A 216 4.960 -11.621 0.558 1.00 0.00 H new ATOM 0 HB3 ARG A 216 4.589 -13.224 1.161 1.00 0.00 H new ATOM 0 HG2 ARG A 216 2.133 -12.713 0.786 1.00 0.00 H new ATOM 0 HG3 ARG A 216 2.619 -11.215 0.016 1.00 0.00 H new ATOM 0 HD2 ARG A 216 2.840 -12.353 -1.914 1.00 0.00 H new ATOM 0 HD3 ARG A 216 4.224 -13.169 -1.216 1.00 0.00 H new ATOM 0 HE ARG A 216 2.961 -15.109 -0.998 1.00 0.00 H new ATOM 0 HH11 ARG A 216 0.845 -12.322 -1.456 1.00 0.00 H new ATOM 0 HH12 ARG A 216 -0.612 -13.308 -1.616 1.00 0.00 H new ATOM 0 HH21 ARG A 216 1.086 -16.371 -1.205 1.00 0.00 H new ATOM 0 HH22 ARG A 216 -0.477 -15.591 -1.475 1.00 0.00 H new ATOM 459 N VAL A 217 5.787 -10.166 3.173 1.00 0.00 N ATOM 460 CA VAL A 217 7.061 -9.823 3.794 1.00 0.00 C ATOM 461 C VAL A 217 6.857 -9.283 5.205 1.00 0.00 C ATOM 462 O VAL A 217 7.796 -8.800 5.838 1.00 0.00 O ATOM 463 CB VAL A 217 7.827 -8.778 2.962 1.00 0.00 C ATOM 464 CG1 VAL A 217 7.899 -9.205 1.503 1.00 0.00 C ATOM 465 CG2 VAL A 217 7.175 -7.410 3.094 1.00 0.00 C ATOM 0 H VAL A 217 5.290 -9.374 2.765 1.00 0.00 H new ATOM 0 HA VAL A 217 7.648 -10.740 3.841 1.00 0.00 H new ATOM 0 HB VAL A 217 8.845 -8.709 3.346 1.00 0.00 H new ATOM 0 HG11 VAL A 217 8.444 -8.454 0.931 1.00 0.00 H new ATOM 0 HG12 VAL A 217 8.415 -10.162 1.429 1.00 0.00 H new ATOM 0 HG13 VAL A 217 6.890 -9.305 1.103 1.00 0.00 H new ATOM 0 HG21 VAL A 217 7.729 -6.684 2.500 1.00 0.00 H new ATOM 0 HG22 VAL A 217 6.146 -7.461 2.737 1.00 0.00 H new ATOM 0 HG23 VAL A 217 7.181 -7.103 4.140 1.00 0.00 H new ATOM 475 N HIS A 218 5.623 -9.368 5.692 1.00 0.00 N ATOM 476 CA HIS A 218 5.295 -8.888 7.030 1.00 0.00 C ATOM 477 C HIS A 218 4.876 -10.044 7.934 1.00 0.00 C ATOM 478 O HIS A 218 5.636 -10.477 8.800 1.00 0.00 O ATOM 479 CB HIS A 218 4.177 -7.847 6.962 1.00 0.00 C ATOM 480 CG HIS A 218 4.664 -6.466 6.650 1.00 0.00 C ATOM 481 ND1 HIS A 218 5.590 -5.801 7.426 1.00 0.00 N ATOM 482 CD2 HIS A 218 4.348 -5.623 5.639 1.00 0.00 C ATOM 483 CE1 HIS A 218 5.822 -4.609 6.906 1.00 0.00 C ATOM 484 NE2 HIS A 218 5.081 -4.476 5.821 1.00 0.00 N ATOM 0 H HIS A 218 4.834 -9.764 5.181 1.00 0.00 H new ATOM 0 HA HIS A 218 6.187 -8.425 7.452 1.00 0.00 H new ATOM 0 HB2 HIS A 218 3.456 -8.149 6.203 1.00 0.00 H new ATOM 0 HB3 HIS A 218 3.648 -7.830 7.915 1.00 0.00 H new ATOM 0 HD1 HIS A 218 6.027 -6.172 8.270 1.00 0.00 H new ATOM 0 HD2 HIS A 218 3.649 -5.816 4.838 1.00 0.00 H new ATOM 0 HE1 HIS A 218 6.502 -3.869 7.301 1.00 0.00 H new ATOM 492 N THR A 219 3.659 -10.539 7.727 1.00 0.00 N ATOM 493 CA THR A 219 3.138 -11.643 8.524 1.00 0.00 C ATOM 494 C THR A 219 2.848 -12.861 7.654 1.00 0.00 C ATOM 495 O THR A 219 1.748 -13.009 7.123 1.00 0.00 O ATOM 496 CB THR A 219 1.851 -11.240 9.268 1.00 0.00 C ATOM 497 OG1 THR A 219 1.885 -9.844 9.584 1.00 0.00 O ATOM 498 CG2 THR A 219 1.687 -12.051 10.544 1.00 0.00 C ATOM 0 H THR A 219 3.016 -10.193 7.015 1.00 0.00 H new ATOM 0 HA THR A 219 3.907 -11.896 9.254 1.00 0.00 H new ATOM 0 HB THR A 219 1.002 -11.444 8.616 1.00 0.00 H new ATOM 0 HG1 THR A 219 1.063 -9.595 10.055 1.00 0.00 H new ATOM 0 HG21 THR A 219 0.771 -11.749 11.052 1.00 0.00 H new ATOM 0 HG22 THR A 219 1.632 -13.111 10.297 1.00 0.00 H new ATOM 0 HG23 THR A 219 2.540 -11.875 11.199 1.00 0.00 H new