USER MOD reduce.3.24.130724 H: found=0, std=0, add=214, rem=0, adj=9 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 175:sc= 0.447 USER MOD Set 1.2: A 201 CYS SG : rot -99:sc= -0.136 USER MOD Set 1.3: A 214 HIS : no HE2:sc= 0.411 K(o=-1.3,f=-9.2) USER MOD Set 1.4: A 218 HIS : no HE2:sc= -2.04 K(o=-1.3,f=-4.1) 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= -0.552 K(o=-0.55,f=-4.3!) 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 X(o=0,f=0) USER MOD Single : A 208 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.188) USER MOD Single : A 210 SER OG : rot 180:sc= -0.619 USER MOD Single : A 219 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 88 N LYS A 194 -4.128 6.882 -1.908 1.00 0.00 N ATOM 89 CA LYS A 194 -4.939 5.684 -2.085 1.00 0.00 C ATOM 90 C LYS A 194 -5.392 5.130 -0.737 1.00 0.00 C ATOM 91 O LYS A 194 -4.763 5.357 0.297 1.00 0.00 O ATOM 92 CB LYS A 194 -4.151 4.617 -2.848 1.00 0.00 C ATOM 93 CG LYS A 194 -3.897 4.972 -4.302 1.00 0.00 C ATOM 94 CD LYS A 194 -5.152 4.811 -5.143 1.00 0.00 C ATOM 95 CE LYS A 194 -4.826 4.760 -6.628 1.00 0.00 C ATOM 96 NZ LYS A 194 -5.436 5.899 -7.369 1.00 0.00 N ATOM 0 HA LYS A 194 -5.823 5.956 -2.662 1.00 0.00 H new ATOM 0 HB2 LYS A 194 -3.195 4.458 -2.349 1.00 0.00 H new ATOM 0 HB3 LYS A 194 -4.695 3.674 -2.803 1.00 0.00 H new ATOM 0 HG2 LYS A 194 -3.542 6.000 -4.370 1.00 0.00 H new ATOM 0 HG3 LYS A 194 -3.107 4.335 -4.700 1.00 0.00 H new ATOM 0 HD2 LYS A 194 -5.671 3.898 -4.852 1.00 0.00 H new ATOM 0 HD3 LYS A 194 -5.831 5.641 -4.947 1.00 0.00 H new ATOM 0 HE2 LYS A 194 -3.745 4.776 -6.763 1.00 0.00 H new ATOM 0 HE3 LYS A 194 -5.186 3.820 -7.047 1.00 0.00 H new ATOM 0 HZ1 LYS A 194 -5.191 5.828 -8.377 1.00 0.00 H new ATOM 0 HZ2 LYS A 194 -6.470 5.869 -7.261 1.00 0.00 H new ATOM 0 HZ3 LYS A 194 -5.074 6.796 -6.987 1.00 0.00 H new ATOM 110 N PRO A 195 -6.507 4.385 -0.747 1.00 0.00 N ATOM 111 CA PRO A 195 -7.067 3.782 0.466 1.00 0.00 C ATOM 112 C PRO A 195 -6.199 2.650 1.005 1.00 0.00 C ATOM 113 O PRO A 195 -6.238 2.337 2.195 1.00 0.00 O ATOM 114 CB PRO A 195 -8.422 3.242 0.001 1.00 0.00 C ATOM 115 CG PRO A 195 -8.256 3.011 -1.461 1.00 0.00 C ATOM 116 CD PRO A 195 -7.308 4.074 -1.943 1.00 0.00 C ATOM 0 HA PRO A 195 -7.137 4.500 1.283 1.00 0.00 H new ATOM 0 HB2 PRO A 195 -8.680 2.319 0.521 1.00 0.00 H new ATOM 0 HB3 PRO A 195 -9.222 3.955 0.201 1.00 0.00 H new ATOM 0 HG2 PRO A 195 -7.858 2.015 -1.656 1.00 0.00 H new ATOM 0 HG3 PRO A 195 -9.213 3.078 -1.978 1.00 0.00 H new ATOM 0 HD2 PRO A 195 -6.685 3.715 -2.762 1.00 0.00 H new ATOM 0 HD3 PRO A 195 -7.841 4.952 -2.309 1.00 0.00 H new ATOM 124 N TYR A 196 -5.415 2.041 0.122 1.00 0.00 N ATOM 125 CA TYR A 196 -4.538 0.942 0.509 1.00 0.00 C ATOM 126 C TYR A 196 -3.202 1.467 1.025 1.00 0.00 C ATOM 127 O TYR A 196 -2.324 1.835 0.245 1.00 0.00 O ATOM 128 CB TYR A 196 -4.307 0.005 -0.678 1.00 0.00 C ATOM 129 CG TYR A 196 -5.562 -0.299 -1.463 1.00 0.00 C ATOM 130 CD1 TYR A 196 -6.392 -1.353 -1.103 1.00 0.00 C ATOM 131 CD2 TYR A 196 -5.917 0.467 -2.567 1.00 0.00 C ATOM 132 CE1 TYR A 196 -7.540 -1.635 -1.818 1.00 0.00 C ATOM 133 CE2 TYR A 196 -7.064 0.193 -3.287 1.00 0.00 C ATOM 134 CZ TYR A 196 -7.872 -0.859 -2.909 1.00 0.00 C ATOM 135 OH TYR A 196 -9.014 -1.136 -3.625 1.00 0.00 O ATOM 0 H TYR A 196 -5.369 2.290 -0.866 1.00 0.00 H new ATOM 0 HA TYR A 196 -5.024 0.388 1.312 1.00 0.00 H new ATOM 0 HB2 TYR A 196 -3.571 0.453 -1.345 1.00 0.00 H new ATOM 0 HB3 TYR A 196 -3.881 -0.930 -0.314 1.00 0.00 H new ATOM 0 HD1 TYR A 196 -6.135 -1.963 -0.249 1.00 0.00 H new ATOM 0 HD2 TYR A 196 -5.286 1.290 -2.867 1.00 0.00 H new ATOM 0 HE1 TYR A 196 -8.174 -2.459 -1.524 1.00 0.00 H new ATOM 0 HE2 TYR A 196 -7.327 0.799 -4.141 1.00 0.00 H new ATOM 0 HH TYR A 196 -9.102 -0.495 -4.361 1.00 0.00 H new ATOM 145 N ARG A 197 -3.057 1.498 2.346 1.00 0.00 N ATOM 146 CA ARG A 197 -1.829 1.979 2.968 1.00 0.00 C ATOM 147 C ARG A 197 -1.402 1.060 4.109 1.00 0.00 C ATOM 148 O ARG A 197 -2.062 0.993 5.147 1.00 0.00 O ATOM 149 CB ARG A 197 -2.020 3.403 3.491 1.00 0.00 C ATOM 150 CG ARG A 197 -0.873 3.893 4.360 1.00 0.00 C ATOM 151 CD ARG A 197 -0.452 5.305 3.983 1.00 0.00 C ATOM 152 NE ARG A 197 0.749 5.315 3.154 1.00 0.00 N ATOM 153 CZ ARG A 197 1.385 6.425 2.795 1.00 0.00 C ATOM 154 NH1 ARG A 197 0.936 7.608 3.191 1.00 0.00 N ATOM 155 NH2 ARG A 197 2.473 6.353 2.038 1.00 0.00 N ATOM 0 H ARG A 197 -3.774 1.196 3.006 1.00 0.00 H new ATOM 0 HA ARG A 197 -1.045 1.980 2.211 1.00 0.00 H new ATOM 0 HB2 ARG A 197 -2.137 4.079 2.644 1.00 0.00 H new ATOM 0 HB3 ARG A 197 -2.945 3.449 4.066 1.00 0.00 H new ATOM 0 HG2 ARG A 197 -1.173 3.869 5.408 1.00 0.00 H new ATOM 0 HG3 ARG A 197 -0.023 3.219 4.256 1.00 0.00 H new ATOM 0 HD2 ARG A 197 -1.266 5.795 3.448 1.00 0.00 H new ATOM 0 HD3 ARG A 197 -0.272 5.884 4.889 1.00 0.00 H new ATOM 0 HE ARG A 197 1.120 4.421 2.833 1.00 0.00 H new ATOM 0 HH11 ARG A 197 0.100 7.668 3.773 1.00 0.00 H new ATOM 0 HH12 ARG A 197 1.426 8.458 2.914 1.00 0.00 H new ATOM 0 HH21 ARG A 197 2.822 5.445 1.731 1.00 0.00 H new ATOM 0 HH22 ARG A 197 2.960 7.206 1.763 1.00 0.00 H new ATOM 169 N CYS A 198 -0.295 0.352 3.910 1.00 0.00 N ATOM 170 CA CYS A 198 0.220 -0.564 4.920 1.00 0.00 C ATOM 171 C CYS A 198 0.710 0.200 6.147 1.00 0.00 C ATOM 172 O CYS A 198 1.476 1.156 6.030 1.00 0.00 O ATOM 173 CB CYS A 198 1.358 -1.407 4.342 1.00 0.00 C ATOM 174 SG CYS A 198 1.762 -2.886 5.326 1.00 0.00 S ATOM 0 H CYS A 198 0.263 0.396 3.057 1.00 0.00 H new ATOM 0 HA CYS A 198 -0.592 -1.224 5.225 1.00 0.00 H new ATOM 0 HB2 CYS A 198 1.089 -1.718 3.332 1.00 0.00 H new ATOM 0 HB3 CYS A 198 2.249 -0.785 4.257 1.00 0.00 H new ATOM 0 HG CYS A 198 2.667 -3.585 4.707 1.00 0.00 H new ATOM 179 N ASP A 199 0.264 -0.230 7.322 1.00 0.00 N ATOM 180 CA ASP A 199 0.658 0.411 8.571 1.00 0.00 C ATOM 181 C ASP A 199 1.884 -0.271 9.169 1.00 0.00 C ATOM 182 O ASP A 199 2.473 0.222 10.130 1.00 0.00 O ATOM 183 CB ASP A 199 -0.498 0.379 9.572 1.00 0.00 C ATOM 184 CG ASP A 199 -0.289 1.337 10.729 1.00 0.00 C ATOM 185 OD1 ASP A 199 -0.279 2.563 10.489 1.00 0.00 O ATOM 186 OD2 ASP A 199 -0.136 0.861 11.873 1.00 0.00 O ATOM 0 H ASP A 199 -0.371 -1.020 7.436 1.00 0.00 H new ATOM 0 HA ASP A 199 0.912 1.449 8.354 1.00 0.00 H new ATOM 0 HB2 ASP A 199 -1.426 0.631 9.059 1.00 0.00 H new ATOM 0 HB3 ASP A 199 -0.612 -0.634 9.959 1.00 0.00 H new ATOM 191 N GLN A 200 2.262 -1.408 8.593 1.00 0.00 N ATOM 192 CA GLN A 200 3.418 -2.158 9.071 1.00 0.00 C ATOM 193 C GLN A 200 4.718 -1.499 8.623 1.00 0.00 C ATOM 194 O GLN A 200 5.701 -1.475 9.364 1.00 0.00 O ATOM 195 CB GLN A 200 3.362 -3.600 8.563 1.00 0.00 C ATOM 196 CG GLN A 200 2.117 -4.353 9.005 1.00 0.00 C ATOM 197 CD GLN A 200 2.178 -4.776 10.460 1.00 0.00 C ATOM 198 OE1 GLN A 200 2.578 -4.000 11.328 1.00 0.00 O ATOM 199 NE2 GLN A 200 1.779 -6.013 10.734 1.00 0.00 N ATOM 0 H GLN A 200 1.785 -1.830 7.796 1.00 0.00 H new ATOM 0 HA GLN A 200 3.391 -2.162 10.161 1.00 0.00 H new ATOM 0 HB2 GLN A 200 3.406 -3.595 7.474 1.00 0.00 H new ATOM 0 HB3 GLN A 200 4.244 -4.135 8.915 1.00 0.00 H new ATOM 0 HG2 GLN A 200 1.241 -3.723 8.850 1.00 0.00 H new ATOM 0 HG3 GLN A 200 1.989 -5.236 8.379 1.00 0.00 H new ATOM 0 HE21 GLN A 200 1.455 -6.622 9.983 1.00 0.00 H new ATOM 0 HE22 GLN A 200 1.797 -6.353 11.695 1.00 0.00 H new ATOM 208 N CYS A 201 4.717 -0.965 7.406 1.00 0.00 N ATOM 209 CA CYS A 201 5.896 -0.306 6.859 1.00 0.00 C ATOM 210 C CYS A 201 5.602 1.157 6.538 1.00 0.00 C ATOM 211 O CYS A 201 6.476 2.015 6.648 1.00 0.00 O ATOM 212 CB CYS A 201 6.371 -1.030 5.598 1.00 0.00 C ATOM 213 SG CYS A 201 5.132 -1.094 4.264 1.00 0.00 S ATOM 0 H CYS A 201 3.912 -0.976 6.780 1.00 0.00 H new ATOM 0 HA CYS A 201 6.684 -0.344 7.611 1.00 0.00 H new ATOM 0 HB2 CYS A 201 7.267 -0.535 5.223 1.00 0.00 H new ATOM 0 HB3 CYS A 201 6.657 -2.048 5.863 1.00 0.00 H new ATOM 0 HG CYS A 201 4.536 -2.249 4.281 1.00 0.00 H new ATOM 218 N GLY A 202 4.363 1.432 6.141 1.00 0.00 N ATOM 219 CA GLY A 202 3.975 2.791 5.810 1.00 0.00 C ATOM 220 C GLY A 202 4.060 3.073 4.323 1.00 0.00 C ATOM 221 O GLY A 202 4.650 4.069 3.905 1.00 0.00 O ATOM 0 H GLY A 202 3.622 0.738 6.043 1.00 0.00 H new ATOM 0 HA2 GLY A 202 2.955 2.968 6.152 1.00 0.00 H new ATOM 0 HA3 GLY A 202 4.617 3.490 6.346 1.00 0.00 H new ATOM 225 N LYS A 203 3.471 2.193 3.521 1.00 0.00 N ATOM 226 CA LYS A 203 3.482 2.350 2.072 1.00 0.00 C ATOM 227 C LYS A 203 2.078 2.627 1.543 1.00 0.00 C ATOM 228 O LYS A 203 1.120 2.709 2.312 1.00 0.00 O ATOM 229 CB LYS A 203 4.050 1.095 1.406 1.00 0.00 C ATOM 230 CG LYS A 203 5.492 1.247 0.952 1.00 0.00 C ATOM 231 CD LYS A 203 5.576 1.786 -0.466 1.00 0.00 C ATOM 232 CE LYS A 203 6.817 2.642 -0.665 1.00 0.00 C ATOM 233 NZ LYS A 203 7.678 2.124 -1.764 1.00 0.00 N ATOM 0 H LYS A 203 2.979 1.362 3.851 1.00 0.00 H new ATOM 0 HA LYS A 203 4.117 3.202 1.830 1.00 0.00 H new ATOM 0 HB2 LYS A 203 3.984 0.261 2.105 1.00 0.00 H new ATOM 0 HB3 LYS A 203 3.432 0.839 0.545 1.00 0.00 H new ATOM 0 HG2 LYS A 203 6.019 1.919 1.629 1.00 0.00 H new ATOM 0 HG3 LYS A 203 5.995 0.282 1.006 1.00 0.00 H new ATOM 0 HD2 LYS A 203 5.589 0.955 -1.172 1.00 0.00 H new ATOM 0 HD3 LYS A 203 4.686 2.377 -0.685 1.00 0.00 H new ATOM 0 HE2 LYS A 203 6.519 3.666 -0.889 1.00 0.00 H new ATOM 0 HE3 LYS A 203 7.390 2.672 0.262 1.00 0.00 H new ATOM 0 HZ1 LYS A 203 8.513 2.735 -1.868 1.00 0.00 H new ATOM 0 HZ2 LYS A 203 7.983 1.156 -1.539 1.00 0.00 H new ATOM 0 HZ3 LYS A 203 7.140 2.119 -2.654 1.00 0.00 H new ATOM 247 N ALA A 204 1.963 2.769 0.227 1.00 0.00 N ATOM 248 CA ALA A 204 0.676 3.032 -0.403 1.00 0.00 C ATOM 249 C ALA A 204 0.538 2.263 -1.713 1.00 0.00 C ATOM 250 O ALA A 204 1.490 2.158 -2.486 1.00 0.00 O ATOM 251 CB ALA A 204 0.502 4.525 -0.645 1.00 0.00 C ATOM 0 H ALA A 204 2.746 2.706 -0.424 1.00 0.00 H new ATOM 0 HA ALA A 204 -0.108 2.690 0.273 1.00 0.00 H new ATOM 0 HB1 ALA A 204 -0.464 4.707 -1.116 1.00 0.00 H new ATOM 0 HB2 ALA A 204 0.548 5.055 0.306 1.00 0.00 H new ATOM 0 HB3 ALA A 204 1.298 4.883 -1.298 1.00 0.00 H new ATOM 257 N PHE A 205 -0.653 1.726 -1.956 1.00 0.00 N ATOM 258 CA PHE A 205 -0.915 0.965 -3.172 1.00 0.00 C ATOM 259 C PHE A 205 -2.194 1.447 -3.851 1.00 0.00 C ATOM 260 O PHE A 205 -3.109 1.942 -3.194 1.00 0.00 O ATOM 261 CB PHE A 205 -1.025 -0.527 -2.851 1.00 0.00 C ATOM 262 CG PHE A 205 0.074 -1.031 -1.960 1.00 0.00 C ATOM 263 CD1 PHE A 205 -0.027 -0.920 -0.583 1.00 0.00 C ATOM 264 CD2 PHE A 205 1.207 -1.617 -2.500 1.00 0.00 C ATOM 265 CE1 PHE A 205 0.984 -1.383 0.239 1.00 0.00 C ATOM 266 CE2 PHE A 205 2.221 -2.082 -1.683 1.00 0.00 C ATOM 267 CZ PHE A 205 2.108 -1.966 -0.312 1.00 0.00 C ATOM 0 H PHE A 205 -1.452 1.804 -1.327 1.00 0.00 H new ATOM 0 HA PHE A 205 -0.081 1.122 -3.856 1.00 0.00 H new ATOM 0 HB2 PHE A 205 -1.986 -0.718 -2.373 1.00 0.00 H new ATOM 0 HB3 PHE A 205 -1.015 -1.093 -3.783 1.00 0.00 H new ATOM 0 HD1 PHE A 205 -0.905 -0.467 -0.147 1.00 0.00 H new ATOM 0 HD2 PHE A 205 1.299 -1.712 -3.572 1.00 0.00 H new ATOM 0 HE1 PHE A 205 0.895 -1.289 1.311 1.00 0.00 H new ATOM 0 HE2 PHE A 205 3.100 -2.535 -2.117 1.00 0.00 H new ATOM 0 HZ PHE A 205 2.897 -2.331 0.329 1.00 0.00 H new ATOM 277 N SER A 206 -2.248 1.298 -5.171 1.00 0.00 N ATOM 278 CA SER A 206 -3.412 1.721 -5.940 1.00 0.00 C ATOM 279 C SER A 206 -4.499 0.651 -5.915 1.00 0.00 C ATOM 280 O SER A 206 -5.687 0.957 -6.012 1.00 0.00 O ATOM 281 CB SER A 206 -3.012 2.024 -7.386 1.00 0.00 C ATOM 282 OG SER A 206 -2.649 0.838 -8.073 1.00 0.00 O ATOM 0 H SER A 206 -1.500 0.888 -5.730 1.00 0.00 H new ATOM 0 HA SER A 206 -3.809 2.627 -5.482 1.00 0.00 H new ATOM 0 HB2 SER A 206 -3.841 2.508 -7.902 1.00 0.00 H new ATOM 0 HB3 SER A 206 -2.177 2.725 -7.397 1.00 0.00 H new ATOM 0 HG SER A 206 -2.399 1.057 -8.995 1.00 0.00 H new ATOM 288 N GLN A 207 -4.082 -0.604 -5.783 1.00 0.00 N ATOM 289 CA GLN A 207 -5.019 -1.720 -5.745 1.00 0.00 C ATOM 290 C GLN A 207 -4.836 -2.542 -4.474 1.00 0.00 C ATOM 291 O GLN A 207 -3.818 -2.430 -3.790 1.00 0.00 O ATOM 292 CB GLN A 207 -4.833 -2.611 -6.974 1.00 0.00 C ATOM 293 CG GLN A 207 -4.816 -1.843 -8.286 1.00 0.00 C ATOM 294 CD GLN A 207 -5.760 -2.429 -9.318 1.00 0.00 C ATOM 295 OE1 GLN A 207 -6.662 -1.749 -9.807 1.00 0.00 O ATOM 296 NE2 GLN A 207 -5.556 -3.697 -9.655 1.00 0.00 N ATOM 0 H GLN A 207 -3.102 -0.873 -5.701 1.00 0.00 H new ATOM 0 HA GLN A 207 -6.030 -1.313 -5.750 1.00 0.00 H new ATOM 0 HB2 GLN A 207 -3.899 -3.163 -6.874 1.00 0.00 H new ATOM 0 HB3 GLN A 207 -5.637 -3.347 -7.004 1.00 0.00 H new ATOM 0 HG2 GLN A 207 -5.089 -0.804 -8.098 1.00 0.00 H new ATOM 0 HG3 GLN A 207 -3.802 -1.839 -8.687 1.00 0.00 H new ATOM 0 HE21 GLN A 207 -4.796 -4.223 -9.224 1.00 0.00 H new ATOM 0 HE22 GLN A 207 -6.159 -4.145 -10.345 1.00 0.00 H new ATOM 305 N LYS A 208 -5.829 -3.369 -4.162 1.00 0.00 N ATOM 306 CA LYS A 208 -5.778 -4.211 -2.973 1.00 0.00 C ATOM 307 C LYS A 208 -4.846 -5.399 -3.187 1.00 0.00 C ATOM 308 O LYS A 208 -3.935 -5.637 -2.394 1.00 0.00 O ATOM 309 CB LYS A 208 -7.180 -4.708 -2.615 1.00 0.00 C ATOM 310 CG LYS A 208 -7.387 -4.927 -1.126 1.00 0.00 C ATOM 311 CD LYS A 208 -6.387 -5.925 -0.565 1.00 0.00 C ATOM 312 CE LYS A 208 -6.780 -6.383 0.831 1.00 0.00 C ATOM 313 NZ LYS A 208 -7.049 -5.232 1.737 1.00 0.00 N ATOM 0 H LYS A 208 -6.679 -3.474 -4.717 1.00 0.00 H new ATOM 0 HA LYS A 208 -5.390 -3.611 -2.150 1.00 0.00 H new ATOM 0 HB2 LYS A 208 -7.914 -3.986 -2.973 1.00 0.00 H new ATOM 0 HB3 LYS A 208 -7.370 -5.644 -3.141 1.00 0.00 H new ATOM 0 HG2 LYS A 208 -7.288 -3.977 -0.600 1.00 0.00 H new ATOM 0 HG3 LYS A 208 -8.400 -5.286 -0.948 1.00 0.00 H new ATOM 0 HD2 LYS A 208 -6.322 -6.788 -1.227 1.00 0.00 H new ATOM 0 HD3 LYS A 208 -5.396 -5.471 -0.535 1.00 0.00 H new ATOM 0 HE2 LYS A 208 -7.668 -7.013 0.770 1.00 0.00 H new ATOM 0 HE3 LYS A 208 -5.982 -6.996 1.250 1.00 0.00 H new ATOM 0 HZ1 LYS A 208 -7.113 -5.570 2.718 1.00 0.00 H new ATOM 0 HZ2 LYS A 208 -6.276 -4.541 1.659 1.00 0.00 H new ATOM 0 HZ3 LYS A 208 -7.946 -4.780 1.467 1.00 0.00 H new ATOM 327 N GLY A 209 -5.078 -6.142 -4.266 1.00 0.00 N ATOM 328 CA GLY A 209 -4.250 -7.295 -4.565 1.00 0.00 C ATOM 329 C GLY A 209 -2.769 -6.986 -4.465 1.00 0.00 C ATOM 330 O GLY A 209 -2.006 -7.753 -3.876 1.00 0.00 O ATOM 0 H GLY A 209 -5.825 -5.965 -4.938 1.00 0.00 H new ATOM 0 HA2 GLY A 209 -4.497 -8.104 -3.877 1.00 0.00 H new ATOM 0 HA3 GLY A 209 -4.477 -7.651 -5.570 1.00 0.00 H new ATOM 334 N SER A 210 -2.360 -5.862 -5.044 1.00 0.00 N ATOM 335 CA SER A 210 -0.959 -5.456 -5.023 1.00 0.00 C ATOM 336 C SER A 210 -0.409 -5.480 -3.600 1.00 0.00 C ATOM 337 O SER A 210 0.735 -5.877 -3.371 1.00 0.00 O ATOM 338 CB SER A 210 -0.802 -4.056 -5.619 1.00 0.00 C ATOM 339 OG SER A 210 -1.720 -3.847 -6.678 1.00 0.00 O ATOM 0 H SER A 210 -2.979 -5.216 -5.534 1.00 0.00 H new ATOM 0 HA SER A 210 -0.392 -6.165 -5.626 1.00 0.00 H new ATOM 0 HB2 SER A 210 -0.960 -3.307 -4.843 1.00 0.00 H new ATOM 0 HB3 SER A 210 0.216 -3.925 -5.985 1.00 0.00 H new ATOM 0 HG SER A 210 -1.601 -2.945 -7.041 1.00 0.00 H new ATOM 345 N LEU A 211 -1.230 -5.054 -2.647 1.00 0.00 N ATOM 346 CA LEU A 211 -0.827 -5.025 -1.245 1.00 0.00 C ATOM 347 C LEU A 211 -0.735 -6.438 -0.677 1.00 0.00 C ATOM 348 O LEU A 211 0.102 -6.719 0.181 1.00 0.00 O ATOM 349 CB LEU A 211 -1.818 -4.196 -0.426 1.00 0.00 C ATOM 350 CG LEU A 211 -1.756 -4.383 1.090 1.00 0.00 C ATOM 351 CD1 LEU A 211 -0.342 -4.148 1.599 1.00 0.00 C ATOM 352 CD2 LEU A 211 -2.736 -3.447 1.783 1.00 0.00 C ATOM 0 H LEU A 211 -2.180 -4.724 -2.819 1.00 0.00 H new ATOM 0 HA LEU A 211 0.159 -4.564 -1.184 1.00 0.00 H new ATOM 0 HB2 LEU A 211 -1.651 -3.142 -0.649 1.00 0.00 H new ATOM 0 HB3 LEU A 211 -2.827 -4.437 -0.761 1.00 0.00 H new ATOM 0 HG LEU A 211 -2.038 -5.410 1.322 1.00 0.00 H new ATOM 0 HD11 LEU A 211 -0.317 -4.285 2.680 1.00 0.00 H new ATOM 0 HD12 LEU A 211 0.337 -4.858 1.127 1.00 0.00 H new ATOM 0 HD13 LEU A 211 -0.032 -3.132 1.355 1.00 0.00 H new ATOM 0 HD21 LEU A 211 -2.678 -3.594 2.862 1.00 0.00 H new ATOM 0 HD22 LEU A 211 -2.484 -2.414 1.543 1.00 0.00 H new ATOM 0 HD23 LEU A 211 -3.748 -3.662 1.441 1.00 0.00 H new ATOM 364 N ILE A 212 -1.600 -7.322 -1.161 1.00 0.00 N ATOM 365 CA ILE A 212 -1.614 -8.706 -0.704 1.00 0.00 C ATOM 366 C ILE A 212 -0.275 -9.386 -0.968 1.00 0.00 C ATOM 367 O ILE A 212 0.150 -10.259 -0.211 1.00 0.00 O ATOM 368 CB ILE A 212 -2.731 -9.515 -1.389 1.00 0.00 C ATOM 369 CG1 ILE A 212 -4.062 -8.764 -1.300 1.00 0.00 C ATOM 370 CG2 ILE A 212 -2.852 -10.893 -0.757 1.00 0.00 C ATOM 371 CD1 ILE A 212 -5.236 -9.550 -1.839 1.00 0.00 C ATOM 0 H ILE A 212 -2.301 -7.105 -1.870 1.00 0.00 H new ATOM 0 HA ILE A 212 -1.801 -8.681 0.370 1.00 0.00 H new ATOM 0 HB ILE A 212 -2.475 -9.641 -2.441 1.00 0.00 H new ATOM 0 HG12 ILE A 212 -4.255 -8.506 -0.259 1.00 0.00 H new ATOM 0 HG13 ILE A 212 -3.979 -7.827 -1.851 1.00 0.00 H new ATOM 0 HG21 ILE A 212 -3.646 -11.452 -1.252 1.00 0.00 H new ATOM 0 HG22 ILE A 212 -1.909 -11.428 -0.867 1.00 0.00 H new ATOM 0 HG23 ILE A 212 -3.089 -10.788 0.302 1.00 0.00 H new ATOM 0 HD11 ILE A 212 -6.145 -8.957 -1.744 1.00 0.00 H new ATOM 0 HD12 ILE A 212 -5.065 -9.786 -2.889 1.00 0.00 H new ATOM 0 HD13 ILE A 212 -5.345 -10.475 -1.273 1.00 0.00 H new ATOM 383 N VAL A 213 0.387 -8.979 -2.046 1.00 0.00 N ATOM 384 CA VAL A 213 1.680 -9.546 -2.409 1.00 0.00 C ATOM 385 C VAL A 213 2.802 -8.932 -1.579 1.00 0.00 C ATOM 386 O VAL A 213 3.935 -9.415 -1.594 1.00 0.00 O ATOM 387 CB VAL A 213 1.986 -9.334 -3.904 1.00 0.00 C ATOM 388 CG1 VAL A 213 3.229 -10.111 -4.309 1.00 0.00 C ATOM 389 CG2 VAL A 213 0.793 -9.740 -4.754 1.00 0.00 C ATOM 0 H VAL A 213 0.049 -8.258 -2.684 1.00 0.00 H new ATOM 0 HA VAL A 213 1.625 -10.615 -2.205 1.00 0.00 H new ATOM 0 HB VAL A 213 2.178 -8.274 -4.072 1.00 0.00 H new ATOM 0 HG11 VAL A 213 3.430 -9.950 -5.368 1.00 0.00 H new ATOM 0 HG12 VAL A 213 4.080 -9.767 -3.722 1.00 0.00 H new ATOM 0 HG13 VAL A 213 3.069 -11.174 -4.128 1.00 0.00 H new ATOM 0 HG21 VAL A 213 1.027 -9.584 -5.807 1.00 0.00 H new ATOM 0 HG22 VAL A 213 0.567 -10.793 -4.585 1.00 0.00 H new ATOM 0 HG23 VAL A 213 -0.071 -9.135 -4.480 1.00 0.00 H new ATOM 399 N HIS A 214 2.480 -7.865 -0.856 1.00 0.00 N ATOM 400 CA HIS A 214 3.461 -7.185 -0.018 1.00 0.00 C ATOM 401 C HIS A 214 3.410 -7.709 1.414 1.00 0.00 C ATOM 402 O HIS A 214 4.431 -7.771 2.099 1.00 0.00 O ATOM 403 CB HIS A 214 3.214 -5.676 -0.029 1.00 0.00 C ATOM 404 CG HIS A 214 3.714 -4.977 1.198 1.00 0.00 C ATOM 405 ND1 HIS A 214 5.029 -4.601 1.366 1.00 0.00 N ATOM 406 CD2 HIS A 214 3.065 -4.585 2.319 1.00 0.00 C ATOM 407 CE1 HIS A 214 5.169 -4.010 2.539 1.00 0.00 C ATOM 408 NE2 HIS A 214 3.992 -3.987 3.137 1.00 0.00 N ATOM 0 H HIS A 214 1.547 -7.452 -0.833 1.00 0.00 H new ATOM 0 HA HIS A 214 4.452 -7.387 -0.425 1.00 0.00 H new ATOM 0 HB2 HIS A 214 3.697 -5.244 -0.905 1.00 0.00 H new ATOM 0 HB3 HIS A 214 2.144 -5.492 -0.131 1.00 0.00 H new ATOM 0 HD1 HIS A 214 5.777 -4.755 0.690 1.00 0.00 H new ATOM 0 HD2 HIS A 214 2.014 -4.718 2.531 1.00 0.00 H new ATOM 0 HE1 HIS A 214 6.090 -3.613 2.941 1.00 0.00 H new ATOM 416 N ILE A 215 2.215 -8.085 1.859 1.00 0.00 N ATOM 417 CA ILE A 215 2.032 -8.604 3.209 1.00 0.00 C ATOM 418 C ILE A 215 2.929 -9.811 3.460 1.00 0.00 C ATOM 419 O ILE A 215 3.228 -10.148 4.605 1.00 0.00 O ATOM 420 CB ILE A 215 0.567 -9.005 3.464 1.00 0.00 C ATOM 421 CG1 ILE A 215 -0.356 -7.800 3.269 1.00 0.00 C ATOM 422 CG2 ILE A 215 0.411 -9.578 4.864 1.00 0.00 C ATOM 423 CD1 ILE A 215 -1.805 -8.177 3.059 1.00 0.00 C ATOM 0 H ILE A 215 1.360 -8.040 1.305 1.00 0.00 H new ATOM 0 HA ILE A 215 2.305 -7.802 3.895 1.00 0.00 H new ATOM 0 HB ILE A 215 0.286 -9.774 2.745 1.00 0.00 H new ATOM 0 HG12 ILE A 215 -0.281 -7.150 4.141 1.00 0.00 H new ATOM 0 HG13 ILE A 215 -0.011 -7.223 2.411 1.00 0.00 H new ATOM 0 HG21 ILE A 215 -0.630 -9.857 5.029 1.00 0.00 H new ATOM 0 HG22 ILE A 215 1.044 -10.459 4.969 1.00 0.00 H new ATOM 0 HG23 ILE A 215 0.707 -8.829 5.599 1.00 0.00 H new ATOM 0 HD11 ILE A 215 -2.401 -7.274 2.928 1.00 0.00 H new ATOM 0 HD12 ILE A 215 -1.893 -8.802 2.170 1.00 0.00 H new ATOM 0 HD13 ILE A 215 -2.167 -8.728 3.927 1.00 0.00 H new ATOM 435 N ARG A 216 3.356 -10.458 2.380 1.00 0.00 N ATOM 436 CA ARG A 216 4.220 -11.628 2.483 1.00 0.00 C ATOM 437 C ARG A 216 5.477 -11.308 3.287 1.00 0.00 C ATOM 438 O ARG A 216 6.085 -12.193 3.888 1.00 0.00 O ATOM 439 CB ARG A 216 4.607 -12.127 1.090 1.00 0.00 C ATOM 440 CG ARG A 216 3.424 -12.281 0.148 1.00 0.00 C ATOM 441 CD ARG A 216 3.819 -13.006 -1.129 1.00 0.00 C ATOM 442 NE ARG A 216 5.051 -12.471 -1.704 1.00 0.00 N ATOM 443 CZ ARG A 216 5.812 -13.140 -2.562 1.00 0.00 C ATOM 444 NH1 ARG A 216 5.470 -14.363 -2.944 1.00 0.00 N ATOM 445 NH2 ARG A 216 6.919 -12.586 -3.041 1.00 0.00 N ATOM 0 H ARG A 216 3.118 -10.192 1.425 1.00 0.00 H new ATOM 0 HA ARG A 216 3.667 -12.411 3.002 1.00 0.00 H new ATOM 0 HB2 ARG A 216 5.323 -11.432 0.650 1.00 0.00 H new ATOM 0 HB3 ARG A 216 5.113 -13.088 1.185 1.00 0.00 H new ATOM 0 HG2 ARG A 216 2.628 -12.832 0.649 1.00 0.00 H new ATOM 0 HG3 ARG A 216 3.024 -11.298 -0.099 1.00 0.00 H new ATOM 0 HD2 ARG A 216 3.949 -14.067 -0.918 1.00 0.00 H new ATOM 0 HD3 ARG A 216 3.013 -12.922 -1.858 1.00 0.00 H new ATOM 0 HE ARG A 216 5.342 -11.532 -1.431 1.00 0.00 H new ATOM 0 HH11 ARG A 216 4.620 -14.792 -2.579 1.00 0.00 H new ATOM 0 HH12 ARG A 216 6.057 -14.874 -3.603 1.00 0.00 H new ATOM 0 HH21 ARG A 216 7.186 -11.645 -2.750 1.00 0.00 H new ATOM 0 HH22 ARG A 216 7.503 -13.101 -3.700 1.00 0.00 H new ATOM 459 N VAL A 217 5.860 -10.035 3.293 1.00 0.00 N ATOM 460 CA VAL A 217 7.044 -9.596 4.023 1.00 0.00 C ATOM 461 C VAL A 217 6.727 -9.367 5.497 1.00 0.00 C ATOM 462 O VAL A 217 7.609 -9.447 6.352 1.00 0.00 O ATOM 463 CB VAL A 217 7.623 -8.300 3.427 1.00 0.00 C ATOM 464 CG1 VAL A 217 7.826 -8.447 1.926 1.00 0.00 C ATOM 465 CG2 VAL A 217 6.716 -7.119 3.737 1.00 0.00 C ATOM 0 H VAL A 217 5.368 -9.290 2.801 1.00 0.00 H new ATOM 0 HA VAL A 217 7.784 -10.391 3.932 1.00 0.00 H new ATOM 0 HB VAL A 217 8.594 -8.112 3.885 1.00 0.00 H new ATOM 0 HG11 VAL A 217 8.236 -7.521 1.522 1.00 0.00 H new ATOM 0 HG12 VAL A 217 8.518 -9.266 1.731 1.00 0.00 H new ATOM 0 HG13 VAL A 217 6.869 -8.659 1.449 1.00 0.00 H new ATOM 0 HG21 VAL A 217 7.141 -6.211 3.308 1.00 0.00 H new ATOM 0 HG22 VAL A 217 5.729 -7.296 3.308 1.00 0.00 H new ATOM 0 HG23 VAL A 217 6.627 -7.002 4.817 1.00 0.00 H new ATOM 475 N HIS A 218 5.461 -9.083 5.787 1.00 0.00 N ATOM 476 CA HIS A 218 5.027 -8.843 7.158 1.00 0.00 C ATOM 477 C HIS A 218 4.417 -10.104 7.763 1.00 0.00 C ATOM 478 O HIS A 218 5.033 -10.766 8.600 1.00 0.00 O ATOM 479 CB HIS A 218 4.012 -7.700 7.202 1.00 0.00 C ATOM 480 CG HIS A 218 4.585 -6.375 6.807 1.00 0.00 C ATOM 481 ND1 HIS A 218 5.642 -5.785 7.467 1.00 0.00 N ATOM 482 CD2 HIS A 218 4.244 -5.524 5.811 1.00 0.00 C ATOM 483 CE1 HIS A 218 5.925 -4.628 6.896 1.00 0.00 C ATOM 484 NE2 HIS A 218 5.091 -4.446 5.888 1.00 0.00 N ATOM 0 H HIS A 218 4.719 -9.014 5.091 1.00 0.00 H new ATOM 0 HA HIS A 218 5.901 -8.565 7.746 1.00 0.00 H new ATOM 0 HB2 HIS A 218 3.180 -7.939 6.540 1.00 0.00 H new ATOM 0 HB3 HIS A 218 3.606 -7.625 8.211 1.00 0.00 H new ATOM 0 HD1 HIS A 218 6.130 -6.180 8.271 1.00 0.00 H new ATOM 0 HD2 HIS A 218 3.453 -5.666 5.090 1.00 0.00 H new ATOM 0 HE1 HIS A 218 6.705 -3.947 7.201 1.00 0.00 H new ATOM 492 N THR A 219 3.202 -10.432 7.335 1.00 0.00 N ATOM 493 CA THR A 219 2.508 -11.612 7.836 1.00 0.00 C ATOM 494 C THR A 219 2.452 -12.708 6.777 1.00 0.00 C ATOM 495 O THR A 219 2.446 -12.427 5.579 1.00 0.00 O ATOM 496 CB THR A 219 1.073 -11.273 8.283 1.00 0.00 C ATOM 497 OG1 THR A 219 0.975 -9.879 8.597 1.00 0.00 O ATOM 498 CG2 THR A 219 0.674 -12.101 9.495 1.00 0.00 C ATOM 0 H THR A 219 2.678 -9.897 6.642 1.00 0.00 H new ATOM 0 HA THR A 219 3.074 -11.970 8.696 1.00 0.00 H new ATOM 0 HB THR A 219 0.395 -11.509 7.463 1.00 0.00 H new ATOM 0 HG1 THR A 219 0.060 -9.671 8.879 1.00 0.00 H new ATOM 0 HG21 THR A 219 -0.343 -11.844 9.792 1.00 0.00 H new ATOM 0 HG22 THR A 219 0.722 -13.161 9.244 1.00 0.00 H new ATOM 0 HG23 THR A 219 1.356 -11.892 10.319 1.00 0.00 H new