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 176:sc= 0.419 USER MOD Set 1.2: A 201 CYS SG : rot -99:sc= -0.156 USER MOD Set 1.3: A 214 HIS : no HE2:sc= 0.393 K(o=-1.3,f=-9.1) USER MOD Set 1.4: A 218 HIS : no HE2:sc= -1.97 K(o=-1.3,f=-4.1) USER MOD Set 2.1: A 194 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 206 SER OG : rot 180:sc= 0 USER MOD Single : A 196 TYR OH : rot 180:sc= 0 USER MOD Single : A 200 GLN : amide:sc= -0.123 X(o=-0.12,f=-0.12) USER MOD Single : A 203 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 207 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 208 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 210 SER OG : rot 180:sc= -0.611 USER MOD Single : A 219 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 88 N LYS A 194 -4.148 6.893 -1.895 1.00 0.00 N ATOM 89 CA LYS A 194 -4.945 5.685 -2.076 1.00 0.00 C ATOM 90 C LYS A 194 -5.397 5.125 -0.731 1.00 0.00 C ATOM 91 O LYS A 194 -4.769 5.348 0.304 1.00 0.00 O ATOM 92 CB LYS A 194 -4.141 4.628 -2.836 1.00 0.00 C ATOM 93 CG LYS A 194 -3.811 5.026 -4.264 1.00 0.00 C ATOM 94 CD LYS A 194 -5.053 5.048 -5.138 1.00 0.00 C ATOM 95 CE LYS A 194 -5.025 6.211 -6.118 1.00 0.00 C ATOM 96 NZ LYS A 194 -4.953 5.744 -7.531 1.00 0.00 N ATOM 0 HA LYS A 194 -5.830 5.947 -2.657 1.00 0.00 H new ATOM 0 HB2 LYS A 194 -3.213 4.433 -2.298 1.00 0.00 H new ATOM 0 HB3 LYS A 194 -4.704 3.695 -2.849 1.00 0.00 H new ATOM 0 HG2 LYS A 194 -3.344 6.011 -4.269 1.00 0.00 H new ATOM 0 HG3 LYS A 194 -3.085 4.327 -4.679 1.00 0.00 H new ATOM 0 HD2 LYS A 194 -5.129 4.110 -5.687 1.00 0.00 H new ATOM 0 HD3 LYS A 194 -5.940 5.122 -4.509 1.00 0.00 H new ATOM 0 HE2 LYS A 194 -5.918 6.822 -5.982 1.00 0.00 H new ATOM 0 HE3 LYS A 194 -4.167 6.848 -5.902 1.00 0.00 H new ATOM 0 HZ1 LYS A 194 -4.936 6.566 -8.168 1.00 0.00 H new ATOM 0 HZ2 LYS A 194 -4.088 5.182 -7.667 1.00 0.00 H new ATOM 0 HZ3 LYS A 194 -5.784 5.157 -7.746 1.00 0.00 H new ATOM 110 N PRO A 195 -6.512 4.379 -0.744 1.00 0.00 N ATOM 111 CA PRO A 195 -7.071 3.771 0.466 1.00 0.00 C ATOM 112 C PRO A 195 -6.202 2.637 1.000 1.00 0.00 C ATOM 113 O PRO A 195 -6.242 2.318 2.189 1.00 0.00 O ATOM 114 CB PRO A 195 -8.425 3.231 -0.001 1.00 0.00 C ATOM 115 CG PRO A 195 -8.259 3.007 -1.465 1.00 0.00 C ATOM 116 CD PRO A 195 -7.311 4.073 -1.942 1.00 0.00 C ATOM 0 HA PRO A 195 -7.141 4.486 1.286 1.00 0.00 H new ATOM 0 HB2 PRO A 195 -8.681 2.305 0.515 1.00 0.00 H new ATOM 0 HB3 PRO A 195 -9.226 3.942 0.202 1.00 0.00 H new ATOM 0 HG2 PRO A 195 -7.860 2.012 -1.665 1.00 0.00 H new ATOM 0 HG3 PRO A 195 -9.216 3.077 -1.982 1.00 0.00 H new ATOM 0 HD2 PRO A 195 -6.686 3.718 -2.762 1.00 0.00 H new ATOM 0 HD3 PRO A 195 -7.844 4.952 -2.305 1.00 0.00 H new ATOM 124 N TYR A 196 -5.417 2.033 0.115 1.00 0.00 N ATOM 125 CA TYR A 196 -4.539 0.933 0.497 1.00 0.00 C ATOM 126 C TYR A 196 -3.201 1.457 1.009 1.00 0.00 C ATOM 127 O TYR A 196 -2.325 1.823 0.226 1.00 0.00 O ATOM 128 CB TYR A 196 -4.313 -0.003 -0.691 1.00 0.00 C ATOM 129 CG TYR A 196 -5.571 -0.302 -1.475 1.00 0.00 C ATOM 130 CD1 TYR A 196 -6.410 -1.347 -1.109 1.00 0.00 C ATOM 131 CD2 TYR A 196 -5.920 0.462 -2.582 1.00 0.00 C ATOM 132 CE1 TYR A 196 -7.559 -1.624 -1.822 1.00 0.00 C ATOM 133 CE2 TYR A 196 -7.069 0.193 -3.301 1.00 0.00 C ATOM 134 CZ TYR A 196 -7.885 -0.851 -2.918 1.00 0.00 C ATOM 135 OH TYR A 196 -9.030 -1.123 -3.631 1.00 0.00 O ATOM 0 H TYR A 196 -5.371 2.286 -0.872 1.00 0.00 H new ATOM 0 HA TYR A 196 -5.022 0.378 1.301 1.00 0.00 H new ATOM 0 HB2 TYR A 196 -3.576 0.443 -1.359 1.00 0.00 H new ATOM 0 HB3 TYR A 196 -3.889 -0.940 -0.329 1.00 0.00 H new ATOM 0 HD1 TYR A 196 -6.159 -1.953 -0.251 1.00 0.00 H new ATOM 0 HD2 TYR A 196 -5.283 1.279 -2.885 1.00 0.00 H new ATOM 0 HE1 TYR A 196 -8.199 -2.441 -1.524 1.00 0.00 H new ATOM 0 HE2 TYR A 196 -7.327 0.797 -4.158 1.00 0.00 H new ATOM 0 HH TYR A 196 -9.114 -0.486 -4.371 1.00 0.00 H new ATOM 145 N ARG A 197 -3.051 1.488 2.329 1.00 0.00 N ATOM 146 CA ARG A 197 -1.821 1.967 2.947 1.00 0.00 C ATOM 147 C ARG A 197 -1.396 1.053 4.093 1.00 0.00 C ATOM 148 O ARG A 197 -2.055 0.995 5.131 1.00 0.00 O ATOM 149 CB ARG A 197 -2.006 3.396 3.462 1.00 0.00 C ATOM 150 CG ARG A 197 -0.819 3.915 4.257 1.00 0.00 C ATOM 151 CD ARG A 197 -0.264 5.197 3.655 1.00 0.00 C ATOM 152 NE ARG A 197 0.319 6.071 4.670 1.00 0.00 N ATOM 153 CZ ARG A 197 -0.403 6.805 5.509 1.00 0.00 C ATOM 154 NH1 ARG A 197 -1.727 6.771 5.455 1.00 0.00 N ATOM 155 NH2 ARG A 197 0.200 7.576 6.405 1.00 0.00 N ATOM 0 H ARG A 197 -3.766 1.187 2.991 1.00 0.00 H new ATOM 0 HA ARG A 197 -1.037 1.960 2.189 1.00 0.00 H new ATOM 0 HB2 ARG A 197 -2.183 4.059 2.615 1.00 0.00 H new ATOM 0 HB3 ARG A 197 -2.897 3.435 4.088 1.00 0.00 H new ATOM 0 HG2 ARG A 197 -1.122 4.097 5.288 1.00 0.00 H new ATOM 0 HG3 ARG A 197 -0.037 3.156 4.284 1.00 0.00 H new ATOM 0 HD2 ARG A 197 0.493 4.950 2.911 1.00 0.00 H new ATOM 0 HD3 ARG A 197 -1.061 5.728 3.134 1.00 0.00 H new ATOM 0 HE ARG A 197 1.336 6.120 4.738 1.00 0.00 H new ATOM 0 HH11 ARG A 197 -2.194 6.180 4.768 1.00 0.00 H new ATOM 0 HH12 ARG A 197 -2.278 7.336 6.101 1.00 0.00 H new ATOM 0 HH21 ARG A 197 1.219 7.605 6.450 1.00 0.00 H new ATOM 0 HH22 ARG A 197 -0.355 8.139 7.049 1.00 0.00 H new ATOM 169 N CYS A 198 -0.292 0.341 3.896 1.00 0.00 N ATOM 170 CA CYS A 198 0.221 -0.572 4.911 1.00 0.00 C ATOM 171 C CYS A 198 0.718 0.197 6.132 1.00 0.00 C ATOM 172 O CYS A 198 1.489 1.149 6.007 1.00 0.00 O ATOM 173 CB CYS A 198 1.353 -1.424 4.335 1.00 0.00 C ATOM 174 SG CYS A 198 1.754 -2.897 5.329 1.00 0.00 S ATOM 0 H CYS A 198 0.265 0.378 3.042 1.00 0.00 H new ATOM 0 HA CYS A 198 -0.594 -1.226 5.222 1.00 0.00 H new ATOM 0 HB2 CYS A 198 1.079 -1.741 3.329 1.00 0.00 H new ATOM 0 HB3 CYS A 198 2.247 -0.807 4.242 1.00 0.00 H new ATOM 0 HG CYS A 198 2.661 -3.600 4.717 1.00 0.00 H new ATOM 179 N ASP A 199 0.273 -0.224 7.310 1.00 0.00 N ATOM 180 CA ASP A 199 0.673 0.424 8.554 1.00 0.00 C ATOM 181 C ASP A 199 1.898 -0.261 9.154 1.00 0.00 C ATOM 182 O ASP A 199 2.498 0.241 10.103 1.00 0.00 O ATOM 183 CB ASP A 199 -0.480 0.404 9.559 1.00 0.00 C ATOM 184 CG ASP A 199 -1.714 1.113 9.037 1.00 0.00 C ATOM 185 OD1 ASP A 199 -1.828 2.339 9.248 1.00 0.00 O ATOM 186 OD2 ASP A 199 -2.566 0.443 8.417 1.00 0.00 O ATOM 0 H ASP A 199 -0.365 -1.011 7.430 1.00 0.00 H new ATOM 0 HA ASP A 199 0.931 1.459 8.329 1.00 0.00 H new ATOM 0 HB2 ASP A 199 -0.732 -0.629 9.798 1.00 0.00 H new ATOM 0 HB3 ASP A 199 -0.158 0.877 10.487 1.00 0.00 H new ATOM 191 N GLN A 200 2.260 -1.410 8.593 1.00 0.00 N ATOM 192 CA GLN A 200 3.412 -2.165 9.074 1.00 0.00 C ATOM 193 C GLN A 200 4.715 -1.513 8.625 1.00 0.00 C ATOM 194 O GLN A 200 5.703 -1.505 9.360 1.00 0.00 O ATOM 195 CB GLN A 200 3.349 -3.608 8.570 1.00 0.00 C ATOM 196 CG GLN A 200 2.101 -4.354 9.014 1.00 0.00 C ATOM 197 CD GLN A 200 1.904 -4.318 10.517 1.00 0.00 C ATOM 198 OE1 GLN A 200 2.732 -4.823 11.276 1.00 0.00 O ATOM 199 NE2 GLN A 200 0.803 -3.719 10.956 1.00 0.00 N ATOM 0 H GLN A 200 1.773 -1.839 7.806 1.00 0.00 H new ATOM 0 HA GLN A 200 3.385 -2.167 10.164 1.00 0.00 H new ATOM 0 HB2 GLN A 200 3.393 -3.606 7.481 1.00 0.00 H new ATOM 0 HB3 GLN A 200 4.229 -4.146 8.923 1.00 0.00 H new ATOM 0 HG2 GLN A 200 1.229 -3.918 8.526 1.00 0.00 H new ATOM 0 HG3 GLN A 200 2.165 -5.391 8.684 1.00 0.00 H new ATOM 0 HE21 GLN A 200 0.143 -3.314 10.292 1.00 0.00 H new ATOM 0 HE22 GLN A 200 0.617 -3.664 11.957 1.00 0.00 H new ATOM 208 N CYS A 201 4.712 -0.967 7.414 1.00 0.00 N ATOM 209 CA CYS A 201 5.894 -0.313 6.865 1.00 0.00 C ATOM 210 C CYS A 201 5.606 1.151 6.543 1.00 0.00 C ATOM 211 O CYS A 201 6.484 2.006 6.652 1.00 0.00 O ATOM 212 CB CYS A 201 6.366 -1.040 5.605 1.00 0.00 C ATOM 213 SG CYS A 201 5.124 -1.102 4.273 1.00 0.00 S ATOM 0 H CYS A 201 3.903 -0.964 6.793 1.00 0.00 H new ATOM 0 HA CYS A 201 6.682 -0.353 7.617 1.00 0.00 H new ATOM 0 HB2 CYS A 201 7.263 -0.547 5.229 1.00 0.00 H new ATOM 0 HB3 CYS A 201 6.649 -2.058 5.871 1.00 0.00 H new ATOM 0 HG CYS A 201 4.527 -2.257 4.289 1.00 0.00 H new ATOM 218 N GLY A 202 4.368 1.432 6.147 1.00 0.00 N ATOM 219 CA GLY A 202 3.986 2.792 5.816 1.00 0.00 C ATOM 220 C GLY A 202 4.071 3.072 4.329 1.00 0.00 C ATOM 221 O GLY A 202 4.670 4.062 3.909 1.00 0.00 O ATOM 0 H GLY A 202 3.623 0.742 6.050 1.00 0.00 H new ATOM 0 HA2 GLY A 202 2.968 2.974 6.159 1.00 0.00 H new ATOM 0 HA3 GLY A 202 4.632 3.488 6.351 1.00 0.00 H new ATOM 225 N LYS A 203 3.472 2.197 3.528 1.00 0.00 N ATOM 226 CA LYS A 203 3.483 2.354 2.078 1.00 0.00 C ATOM 227 C LYS A 203 2.079 2.628 1.550 1.00 0.00 C ATOM 228 O LYS A 203 1.121 2.708 2.318 1.00 0.00 O ATOM 229 CB LYS A 203 4.054 1.099 1.413 1.00 0.00 C ATOM 230 CG LYS A 203 5.494 1.255 0.955 1.00 0.00 C ATOM 231 CD LYS A 203 6.128 -0.089 0.641 1.00 0.00 C ATOM 232 CE LYS A 203 7.455 0.076 -0.085 1.00 0.00 C ATOM 233 NZ LYS A 203 7.849 -1.165 -0.808 1.00 0.00 N ATOM 0 H LYS A 203 2.973 1.371 3.859 1.00 0.00 H new ATOM 0 HA LYS A 203 4.116 3.207 1.834 1.00 0.00 H new ATOM 0 HB2 LYS A 203 3.993 0.267 2.114 1.00 0.00 H new ATOM 0 HB3 LYS A 203 3.435 0.839 0.555 1.00 0.00 H new ATOM 0 HG2 LYS A 203 5.528 1.890 0.070 1.00 0.00 H new ATOM 0 HG3 LYS A 203 6.071 1.758 1.731 1.00 0.00 H new ATOM 0 HD2 LYS A 203 6.285 -0.643 1.566 1.00 0.00 H new ATOM 0 HD3 LYS A 203 5.447 -0.679 0.027 1.00 0.00 H new ATOM 0 HE2 LYS A 203 7.381 0.901 -0.793 1.00 0.00 H new ATOM 0 HE3 LYS A 203 8.231 0.340 0.633 1.00 0.00 H new ATOM 0 HZ1 LYS A 203 8.758 -1.012 -1.290 1.00 0.00 H new ATOM 0 HZ2 LYS A 203 7.944 -1.947 -0.129 1.00 0.00 H new ATOM 0 HZ3 LYS A 203 7.120 -1.403 -1.511 1.00 0.00 H new ATOM 247 N ALA A 204 1.964 2.769 0.233 1.00 0.00 N ATOM 248 CA ALA A 204 0.676 3.030 -0.397 1.00 0.00 C ATOM 249 C ALA A 204 0.540 2.260 -1.707 1.00 0.00 C ATOM 250 O ALA A 204 1.496 2.147 -2.474 1.00 0.00 O ATOM 251 CB ALA A 204 0.499 4.522 -0.639 1.00 0.00 C ATOM 0 H ALA A 204 2.747 2.707 -0.418 1.00 0.00 H new ATOM 0 HA ALA A 204 -0.107 2.687 0.279 1.00 0.00 H new ATOM 0 HB1 ALA A 204 -0.467 4.702 -1.110 1.00 0.00 H new ATOM 0 HB2 ALA A 204 0.544 5.053 0.312 1.00 0.00 H new ATOM 0 HB3 ALA A 204 1.294 4.881 -1.293 1.00 0.00 H new ATOM 257 N PHE A 205 -0.654 1.732 -1.955 1.00 0.00 N ATOM 258 CA PHE A 205 -0.915 0.971 -3.172 1.00 0.00 C ATOM 259 C PHE A 205 -2.192 1.454 -3.852 1.00 0.00 C ATOM 260 O PHE A 205 -3.108 1.949 -3.196 1.00 0.00 O ATOM 261 CB PHE A 205 -1.027 -0.521 -2.851 1.00 0.00 C ATOM 262 CG PHE A 205 0.075 -1.028 -1.965 1.00 0.00 C ATOM 263 CD1 PHE A 205 -0.019 -0.916 -0.587 1.00 0.00 C ATOM 264 CD2 PHE A 205 1.205 -1.618 -2.510 1.00 0.00 C ATOM 265 CE1 PHE A 205 0.994 -1.381 0.230 1.00 0.00 C ATOM 266 CE2 PHE A 205 2.221 -2.085 -1.698 1.00 0.00 C ATOM 267 CZ PHE A 205 2.115 -1.967 -0.326 1.00 0.00 C ATOM 0 H PHE A 205 -1.456 1.817 -1.330 1.00 0.00 H new ATOM 0 HA PHE A 205 -0.080 1.127 -3.855 1.00 0.00 H new ATOM 0 HB2 PHE A 205 -1.986 -0.710 -2.369 1.00 0.00 H new ATOM 0 HB3 PHE A 205 -1.022 -1.086 -3.783 1.00 0.00 H new ATOM 0 HD1 PHE A 205 -0.894 -0.460 -0.147 1.00 0.00 H new ATOM 0 HD2 PHE A 205 1.292 -1.714 -3.582 1.00 0.00 H new ATOM 0 HE1 PHE A 205 0.909 -1.286 1.303 1.00 0.00 H new ATOM 0 HE2 PHE A 205 3.097 -2.542 -2.136 1.00 0.00 H new ATOM 0 HZ PHE A 205 2.907 -2.332 0.311 1.00 0.00 H new ATOM 277 N SER A 206 -2.245 1.306 -5.172 1.00 0.00 N ATOM 278 CA SER A 206 -3.408 1.730 -5.943 1.00 0.00 C ATOM 279 C SER A 206 -4.496 0.661 -5.919 1.00 0.00 C ATOM 280 O SER A 206 -5.683 0.968 -6.016 1.00 0.00 O ATOM 281 CB SER A 206 -3.005 2.032 -7.388 1.00 0.00 C ATOM 282 OG SER A 206 -4.137 2.364 -8.174 1.00 0.00 O ATOM 0 H SER A 206 -1.496 0.896 -5.730 1.00 0.00 H new ATOM 0 HA SER A 206 -3.805 2.637 -5.486 1.00 0.00 H new ATOM 0 HB2 SER A 206 -2.292 2.856 -7.405 1.00 0.00 H new ATOM 0 HB3 SER A 206 -2.502 1.166 -7.817 1.00 0.00 H new ATOM 0 HG SER A 206 -3.853 2.554 -9.093 1.00 0.00 H new ATOM 288 N GLN A 207 -4.080 -0.595 -5.788 1.00 0.00 N ATOM 289 CA GLN A 207 -5.018 -1.710 -5.751 1.00 0.00 C ATOM 290 C GLN A 207 -4.846 -2.525 -4.473 1.00 0.00 C ATOM 291 O GLN A 207 -3.842 -2.396 -3.773 1.00 0.00 O ATOM 292 CB GLN A 207 -4.824 -2.608 -6.973 1.00 0.00 C ATOM 293 CG GLN A 207 -4.691 -1.840 -8.278 1.00 0.00 C ATOM 294 CD GLN A 207 -5.579 -2.394 -9.375 1.00 0.00 C ATOM 295 OE1 GLN A 207 -6.789 -2.166 -9.385 1.00 0.00 O ATOM 296 NE2 GLN A 207 -4.981 -3.128 -10.306 1.00 0.00 N ATOM 0 H GLN A 207 -3.100 -0.865 -5.706 1.00 0.00 H new ATOM 0 HA GLN A 207 -6.029 -1.302 -5.766 1.00 0.00 H new ATOM 0 HB2 GLN A 207 -3.932 -3.218 -6.827 1.00 0.00 H new ATOM 0 HB3 GLN A 207 -5.669 -3.292 -7.048 1.00 0.00 H new ATOM 0 HG2 GLN A 207 -4.942 -0.793 -8.106 1.00 0.00 H new ATOM 0 HG3 GLN A 207 -3.652 -1.868 -8.608 1.00 0.00 H new ATOM 0 HE21 GLN A 207 -3.975 -3.291 -10.259 1.00 0.00 H new ATOM 0 HE22 GLN A 207 -5.527 -3.528 -11.069 1.00 0.00 H new ATOM 305 N LYS A 208 -5.832 -3.364 -4.175 1.00 0.00 N ATOM 306 CA LYS A 208 -5.790 -4.202 -2.983 1.00 0.00 C ATOM 307 C LYS A 208 -4.859 -5.393 -3.187 1.00 0.00 C ATOM 308 O LYS A 208 -3.954 -5.630 -2.388 1.00 0.00 O ATOM 309 CB LYS A 208 -7.195 -4.694 -2.630 1.00 0.00 C ATOM 310 CG LYS A 208 -7.413 -4.895 -1.140 1.00 0.00 C ATOM 311 CD LYS A 208 -6.892 -6.245 -0.678 1.00 0.00 C ATOM 312 CE LYS A 208 -6.307 -6.167 0.724 1.00 0.00 C ATOM 313 NZ LYS A 208 -6.960 -7.130 1.652 1.00 0.00 N ATOM 0 H LYS A 208 -6.671 -3.482 -4.743 1.00 0.00 H new ATOM 0 HA LYS A 208 -5.405 -3.600 -2.160 1.00 0.00 H new ATOM 0 HB2 LYS A 208 -7.926 -3.976 -3.002 1.00 0.00 H new ATOM 0 HB3 LYS A 208 -7.381 -5.636 -3.146 1.00 0.00 H new ATOM 0 HG2 LYS A 208 -6.910 -4.101 -0.587 1.00 0.00 H new ATOM 0 HG3 LYS A 208 -8.476 -4.817 -0.913 1.00 0.00 H new ATOM 0 HD2 LYS A 208 -7.702 -6.974 -0.695 1.00 0.00 H new ATOM 0 HD3 LYS A 208 -6.130 -6.599 -1.372 1.00 0.00 H new ATOM 0 HE2 LYS A 208 -5.237 -6.371 0.683 1.00 0.00 H new ATOM 0 HE3 LYS A 208 -6.424 -5.154 1.110 1.00 0.00 H new ATOM 0 HZ1 LYS A 208 -6.533 -7.046 2.597 1.00 0.00 H new ATOM 0 HZ2 LYS A 208 -7.977 -6.920 1.711 1.00 0.00 H new ATOM 0 HZ3 LYS A 208 -6.827 -8.099 1.297 1.00 0.00 H new ATOM 327 N GLY A 209 -5.088 -6.139 -4.263 1.00 0.00 N ATOM 328 CA GLY A 209 -4.260 -7.296 -4.553 1.00 0.00 C ATOM 329 C GLY A 209 -2.779 -6.988 -4.458 1.00 0.00 C ATOM 330 O GLY A 209 -2.016 -7.755 -3.871 1.00 0.00 O ATOM 0 H GLY A 209 -5.831 -5.963 -4.939 1.00 0.00 H new ATOM 0 HA2 GLY A 209 -4.506 -8.099 -3.858 1.00 0.00 H new ATOM 0 HA3 GLY A 209 -4.489 -7.661 -5.554 1.00 0.00 H new ATOM 334 N SER A 210 -2.372 -5.864 -5.038 1.00 0.00 N ATOM 335 CA SER A 210 -0.971 -5.459 -5.020 1.00 0.00 C ATOM 336 C SER A 210 -0.416 -5.484 -3.599 1.00 0.00 C ATOM 337 O SER A 210 0.725 -5.890 -3.373 1.00 0.00 O ATOM 338 CB SER A 210 -0.815 -4.059 -5.616 1.00 0.00 C ATOM 339 OG SER A 210 -1.733 -3.851 -6.676 1.00 0.00 O ATOM 0 H SER A 210 -2.992 -5.218 -5.526 1.00 0.00 H new ATOM 0 HA SER A 210 -0.406 -6.168 -5.625 1.00 0.00 H new ATOM 0 HB2 SER A 210 -0.975 -3.310 -4.840 1.00 0.00 H new ATOM 0 HB3 SER A 210 0.203 -3.927 -5.981 1.00 0.00 H new ATOM 0 HG SER A 210 -1.614 -2.948 -7.039 1.00 0.00 H new ATOM 345 N LEU A 211 -1.230 -5.047 -2.645 1.00 0.00 N ATOM 346 CA LEU A 211 -0.823 -5.018 -1.245 1.00 0.00 C ATOM 347 C LEU A 211 -0.732 -6.430 -0.675 1.00 0.00 C ATOM 348 O LEU A 211 0.105 -6.711 0.183 1.00 0.00 O ATOM 349 CB LEU A 211 -1.809 -4.187 -0.423 1.00 0.00 C ATOM 350 CG LEU A 211 -1.742 -4.371 1.093 1.00 0.00 C ATOM 351 CD1 LEU A 211 -0.327 -4.130 1.598 1.00 0.00 C ATOM 352 CD2 LEU A 211 -2.723 -3.438 1.788 1.00 0.00 C ATOM 0 H LEU A 211 -2.177 -4.708 -2.816 1.00 0.00 H new ATOM 0 HA LEU A 211 0.164 -4.559 -1.189 1.00 0.00 H new ATOM 0 HB2 LEU A 211 -1.642 -3.134 -0.649 1.00 0.00 H new ATOM 0 HB3 LEU A 211 -2.819 -4.427 -0.754 1.00 0.00 H new ATOM 0 HG LEU A 211 -2.020 -5.399 1.327 1.00 0.00 H new ATOM 0 HD11 LEU A 211 -0.299 -4.265 2.679 1.00 0.00 H new ATOM 0 HD12 LEU A 211 0.354 -4.838 1.126 1.00 0.00 H new ATOM 0 HD13 LEU A 211 -0.021 -3.113 1.352 1.00 0.00 H new ATOM 0 HD21 LEU A 211 -2.661 -3.583 2.867 1.00 0.00 H new ATOM 0 HD22 LEU A 211 -2.476 -2.404 1.546 1.00 0.00 H new ATOM 0 HD23 LEU A 211 -3.736 -3.657 1.450 1.00 0.00 H new ATOM 364 N ILE A 212 -1.598 -7.314 -1.159 1.00 0.00 N ATOM 365 CA ILE A 212 -1.613 -8.698 -0.700 1.00 0.00 C ATOM 366 C ILE A 212 -0.274 -9.379 -0.963 1.00 0.00 C ATOM 367 O ILE A 212 0.154 -10.246 -0.201 1.00 0.00 O ATOM 368 CB ILE A 212 -2.731 -9.506 -1.385 1.00 0.00 C ATOM 369 CG1 ILE A 212 -4.061 -8.754 -1.297 1.00 0.00 C ATOM 370 CG2 ILE A 212 -2.852 -10.884 -0.752 1.00 0.00 C ATOM 371 CD1 ILE A 212 -5.236 -9.542 -1.831 1.00 0.00 C ATOM 0 H ILE A 212 -2.298 -7.097 -1.868 1.00 0.00 H new ATOM 0 HA ILE A 212 -1.800 -8.673 0.374 1.00 0.00 H new ATOM 0 HB ILE A 212 -2.476 -9.632 -2.437 1.00 0.00 H new ATOM 0 HG12 ILE A 212 -4.253 -8.491 -0.257 1.00 0.00 H new ATOM 0 HG13 ILE A 212 -3.978 -7.819 -1.852 1.00 0.00 H new ATOM 0 HG21 ILE A 212 -3.646 -11.443 -1.247 1.00 0.00 H new ATOM 0 HG22 ILE A 212 -1.909 -11.419 -0.862 1.00 0.00 H new ATOM 0 HG23 ILE A 212 -3.088 -10.779 0.307 1.00 0.00 H new ATOM 0 HD11 ILE A 212 -6.145 -8.948 -1.737 1.00 0.00 H new ATOM 0 HD12 ILE A 212 -5.066 -9.782 -2.881 1.00 0.00 H new ATOM 0 HD13 ILE A 212 -5.345 -10.464 -1.261 1.00 0.00 H new ATOM 383 N VAL A 213 0.384 -8.980 -2.047 1.00 0.00 N ATOM 384 CA VAL A 213 1.676 -9.549 -2.410 1.00 0.00 C ATOM 385 C VAL A 213 2.799 -8.938 -1.580 1.00 0.00 C ATOM 386 O VAL A 213 3.931 -9.423 -1.593 1.00 0.00 O ATOM 387 CB VAL A 213 1.983 -9.337 -3.904 1.00 0.00 C ATOM 388 CG1 VAL A 213 3.227 -10.113 -4.310 1.00 0.00 C ATOM 389 CG2 VAL A 213 0.790 -9.743 -4.756 1.00 0.00 C ATOM 0 H VAL A 213 0.043 -8.265 -2.689 1.00 0.00 H new ATOM 0 HA VAL A 213 1.619 -10.618 -2.207 1.00 0.00 H new ATOM 0 HB VAL A 213 2.175 -8.277 -4.070 1.00 0.00 H new ATOM 0 HG11 VAL A 213 3.428 -9.951 -5.369 1.00 0.00 H new ATOM 0 HG12 VAL A 213 4.078 -9.769 -3.722 1.00 0.00 H new ATOM 0 HG13 VAL A 213 3.068 -11.176 -4.130 1.00 0.00 H new ATOM 0 HG21 VAL A 213 1.025 -9.586 -5.809 1.00 0.00 H new ATOM 0 HG22 VAL A 213 0.564 -10.796 -4.587 1.00 0.00 H new ATOM 0 HG23 VAL A 213 -0.075 -9.138 -4.483 1.00 0.00 H new ATOM 399 N HIS A 214 2.478 -7.870 -0.856 1.00 0.00 N ATOM 400 CA HIS A 214 3.460 -7.192 -0.017 1.00 0.00 C ATOM 401 C HIS A 214 3.407 -7.718 1.415 1.00 0.00 C ATOM 402 O HIS A 214 4.426 -7.772 2.104 1.00 0.00 O ATOM 403 CB HIS A 214 3.216 -5.683 -0.028 1.00 0.00 C ATOM 404 CG HIS A 214 3.715 -4.987 1.201 1.00 0.00 C ATOM 405 ND1 HIS A 214 5.029 -4.604 1.368 1.00 0.00 N ATOM 406 CD2 HIS A 214 3.067 -4.602 2.325 1.00 0.00 C ATOM 407 CE1 HIS A 214 5.168 -4.017 2.543 1.00 0.00 C ATOM 408 NE2 HIS A 214 3.992 -4.002 3.143 1.00 0.00 N ATOM 0 H HIS A 214 1.546 -7.456 -0.834 1.00 0.00 H new ATOM 0 HA HIS A 214 4.451 -7.395 -0.423 1.00 0.00 H new ATOM 0 HB2 HIS A 214 3.702 -5.251 -0.903 1.00 0.00 H new ATOM 0 HB3 HIS A 214 2.147 -5.497 -0.132 1.00 0.00 H new ATOM 0 HD1 HIS A 214 5.777 -4.751 0.690 1.00 0.00 H new ATOM 0 HD2 HIS A 214 2.018 -4.741 2.539 1.00 0.00 H new ATOM 0 HE1 HIS A 214 6.087 -3.617 2.945 1.00 0.00 H new ATOM 416 N ILE A 215 2.214 -8.103 1.855 1.00 0.00 N ATOM 417 CA ILE A 215 2.029 -8.623 3.203 1.00 0.00 C ATOM 418 C ILE A 215 2.936 -9.822 3.459 1.00 0.00 C ATOM 419 O ILE A 215 3.233 -10.155 4.606 1.00 0.00 O ATOM 420 CB ILE A 215 0.566 -9.038 3.451 1.00 0.00 C ATOM 421 CG1 ILE A 215 -0.366 -7.840 3.258 1.00 0.00 C ATOM 422 CG2 ILE A 215 0.410 -9.618 4.849 1.00 0.00 C ATOM 423 CD1 ILE A 215 -1.814 -8.228 3.054 1.00 0.00 C ATOM 0 H ILE A 215 1.361 -8.064 1.297 1.00 0.00 H new ATOM 0 HA ILE A 215 2.291 -7.819 3.890 1.00 0.00 H new ATOM 0 HB ILE A 215 0.294 -9.807 2.728 1.00 0.00 H new ATOM 0 HG12 ILE A 215 -0.292 -7.188 4.129 1.00 0.00 H new ATOM 0 HG13 ILE A 215 -0.028 -7.262 2.398 1.00 0.00 H new ATOM 0 HG21 ILE A 215 -0.629 -9.907 5.009 1.00 0.00 H new ATOM 0 HG22 ILE A 215 1.050 -10.494 4.953 1.00 0.00 H new ATOM 0 HG23 ILE A 215 0.697 -8.869 5.588 1.00 0.00 H new ATOM 0 HD11 ILE A 215 -2.417 -7.329 2.924 1.00 0.00 H new ATOM 0 HD12 ILE A 215 -1.901 -8.855 2.167 1.00 0.00 H new ATOM 0 HD13 ILE A 215 -2.169 -8.780 3.924 1.00 0.00 H new ATOM 435 N ARG A 216 3.373 -10.467 2.381 1.00 0.00 N ATOM 436 CA ARG A 216 4.247 -11.629 2.488 1.00 0.00 C ATOM 437 C ARG A 216 5.498 -11.295 3.295 1.00 0.00 C ATOM 438 O ARG A 216 6.114 -12.175 3.897 1.00 0.00 O ATOM 439 CB ARG A 216 4.642 -12.126 1.097 1.00 0.00 C ATOM 440 CG ARG A 216 3.456 -12.530 0.235 1.00 0.00 C ATOM 441 CD ARG A 216 3.899 -12.967 -1.152 1.00 0.00 C ATOM 442 NE ARG A 216 4.855 -14.069 -1.100 1.00 0.00 N ATOM 443 CZ ARG A 216 5.521 -14.515 -2.159 1.00 0.00 C ATOM 444 NH1 ARG A 216 5.336 -13.956 -3.347 1.00 0.00 N ATOM 445 NH2 ARG A 216 6.375 -15.523 -2.032 1.00 0.00 N ATOM 0 H ARG A 216 3.136 -10.204 1.424 1.00 0.00 H new ATOM 0 HA ARG A 216 3.701 -12.417 3.006 1.00 0.00 H new ATOM 0 HB2 ARG A 216 5.202 -11.343 0.586 1.00 0.00 H new ATOM 0 HB3 ARG A 216 5.312 -12.980 1.202 1.00 0.00 H new ATOM 0 HG2 ARG A 216 2.914 -13.343 0.718 1.00 0.00 H new ATOM 0 HG3 ARG A 216 2.764 -11.692 0.150 1.00 0.00 H new ATOM 0 HD2 ARG A 216 3.027 -13.271 -1.732 1.00 0.00 H new ATOM 0 HD3 ARG A 216 4.349 -12.121 -1.672 1.00 0.00 H new ATOM 0 HE ARG A 216 5.021 -14.521 -0.201 1.00 0.00 H new ATOM 0 HH11 ARG A 216 4.681 -13.181 -3.450 1.00 0.00 H new ATOM 0 HH12 ARG A 216 5.849 -14.301 -4.158 1.00 0.00 H new ATOM 0 HH21 ARG A 216 6.521 -15.956 -1.120 1.00 0.00 H new ATOM 0 HH22 ARG A 216 6.886 -15.864 -2.846 1.00 0.00 H new ATOM 459 N VAL A 217 5.869 -10.019 3.302 1.00 0.00 N ATOM 460 CA VAL A 217 7.046 -9.568 4.035 1.00 0.00 C ATOM 461 C VAL A 217 6.725 -9.348 5.509 1.00 0.00 C ATOM 462 O VAL A 217 7.607 -9.418 6.365 1.00 0.00 O ATOM 463 CB VAL A 217 7.611 -8.263 3.443 1.00 0.00 C ATOM 464 CG1 VAL A 217 7.815 -8.402 1.942 1.00 0.00 C ATOM 465 CG2 VAL A 217 6.690 -7.094 3.758 1.00 0.00 C ATOM 0 H VAL A 217 5.371 -9.279 2.808 1.00 0.00 H new ATOM 0 HA VAL A 217 7.796 -10.354 3.943 1.00 0.00 H new ATOM 0 HB VAL A 217 8.581 -8.066 3.900 1.00 0.00 H new ATOM 0 HG11 VAL A 217 8.215 -7.470 1.541 1.00 0.00 H new ATOM 0 HG12 VAL A 217 8.516 -9.213 1.744 1.00 0.00 H new ATOM 0 HG13 VAL A 217 6.861 -8.623 1.464 1.00 0.00 H new ATOM 0 HG21 VAL A 217 7.104 -6.180 3.333 1.00 0.00 H new ATOM 0 HG22 VAL A 217 5.706 -7.281 3.329 1.00 0.00 H new ATOM 0 HG23 VAL A 217 6.600 -6.983 4.839 1.00 0.00 H new ATOM 475 N HIS A 218 5.456 -9.081 5.799 1.00 0.00 N ATOM 476 CA HIS A 218 5.017 -8.851 7.171 1.00 0.00 C ATOM 477 C HIS A 218 4.401 -10.114 7.763 1.00 0.00 C ATOM 478 O HIS A 218 5.017 -10.791 8.588 1.00 0.00 O ATOM 479 CB HIS A 218 4.005 -7.705 7.220 1.00 0.00 C ATOM 480 CG HIS A 218 4.580 -6.381 6.821 1.00 0.00 C ATOM 481 ND1 HIS A 218 5.638 -5.791 7.479 1.00 0.00 N ATOM 482 CD2 HIS A 218 4.239 -5.532 5.823 1.00 0.00 C ATOM 483 CE1 HIS A 218 5.922 -4.635 6.904 1.00 0.00 C ATOM 484 NE2 HIS A 218 5.088 -4.455 5.896 1.00 0.00 N ATOM 0 H HIS A 218 4.713 -9.018 5.103 1.00 0.00 H new ATOM 0 HA HIS A 218 5.890 -8.581 7.765 1.00 0.00 H new ATOM 0 HB2 HIS A 218 3.168 -7.942 6.562 1.00 0.00 H new ATOM 0 HB3 HIS A 218 3.604 -7.628 8.231 1.00 0.00 H new ATOM 0 HD1 HIS A 218 6.126 -6.185 8.284 1.00 0.00 H new ATOM 0 HD2 HIS A 218 3.447 -5.675 5.103 1.00 0.00 H new ATOM 0 HE1 HIS A 218 6.703 -3.954 7.207 1.00 0.00 H new ATOM 492 N THR A 219 3.181 -10.428 7.339 1.00 0.00 N ATOM 493 CA THR A 219 2.481 -11.609 7.828 1.00 0.00 C ATOM 494 C THR A 219 2.537 -12.742 6.811 1.00 0.00 C ATOM 495 O THR A 219 2.615 -12.505 5.606 1.00 0.00 O ATOM 496 CB THR A 219 1.007 -11.295 8.150 1.00 0.00 C ATOM 497 OG1 THR A 219 0.770 -9.888 8.038 1.00 0.00 O ATOM 498 CG2 THR A 219 0.648 -11.765 9.552 1.00 0.00 C ATOM 0 H THR A 219 2.657 -9.880 6.657 1.00 0.00 H new ATOM 0 HA THR A 219 2.987 -11.920 8.742 1.00 0.00 H new ATOM 0 HB THR A 219 0.380 -11.826 7.434 1.00 0.00 H new ATOM 0 HG1 THR A 219 -0.169 -9.697 8.242 1.00 0.00 H new ATOM 0 HG21 THR A 219 -0.397 -11.533 9.757 1.00 0.00 H new ATOM 0 HG22 THR A 219 0.802 -12.842 9.625 1.00 0.00 H new ATOM 0 HG23 THR A 219 1.282 -11.258 10.279 1.00 0.00 H new