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= 0.438 USER MOD Set 1.2: A 201 CYS SG : rot -99:sc= -0.137 USER MOD Set 1.3: A 214 HIS : no HE2:sc= 0.412 K(o=-1.6,f=-9.5) USER MOD Set 1.4: A 218 HIS : no HE2:sc= -2.29 K(o=-1.6,f=-4.4) 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 X(o=0,f=-0.47) USER MOD Single : A 203 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 206 SER OG : rot -81:sc= 0.094 USER MOD Single : A 207 GLN : amide:sc= -0.101 K(o=-0.1,f=-1.7!) USER MOD Single : A 208 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 210 SER OG : rot 180:sc= -0.678 USER MOD Single : A 219 THR OG1 : rot 180:sc= -0.612 USER MOD ----------------------------------------------------------------- ATOM 88 N LYS A 194 -4.138 6.891 -1.931 1.00 0.00 N ATOM 89 CA LYS A 194 -4.945 5.688 -2.103 1.00 0.00 C ATOM 90 C LYS A 194 -5.408 5.146 -0.754 1.00 0.00 C ATOM 91 O LYS A 194 -4.787 5.382 0.283 1.00 0.00 O ATOM 92 CB LYS A 194 -4.147 4.616 -2.849 1.00 0.00 C ATOM 93 CG LYS A 194 -3.873 4.964 -4.302 1.00 0.00 C ATOM 94 CD LYS A 194 -5.123 4.822 -5.154 1.00 0.00 C ATOM 95 CE LYS A 194 -5.634 6.175 -5.624 1.00 0.00 C ATOM 96 NZ LYS A 194 -7.072 6.123 -6.007 1.00 0.00 N ATOM 0 HA LYS A 194 -5.825 5.952 -2.690 1.00 0.00 H new ATOM 0 HB2 LYS A 194 -3.198 4.459 -2.336 1.00 0.00 H new ATOM 0 HB3 LYS A 194 -4.692 3.673 -2.806 1.00 0.00 H new ATOM 0 HG2 LYS A 194 -3.500 5.986 -4.368 1.00 0.00 H new ATOM 0 HG3 LYS A 194 -3.090 4.313 -4.692 1.00 0.00 H new ATOM 0 HD2 LYS A 194 -4.906 4.194 -6.018 1.00 0.00 H new ATOM 0 HD3 LYS A 194 -5.900 4.318 -4.580 1.00 0.00 H new ATOM 0 HE2 LYS A 194 -5.496 6.911 -4.832 1.00 0.00 H new ATOM 0 HE3 LYS A 194 -5.043 6.510 -6.476 1.00 0.00 H new ATOM 0 HZ1 LYS A 194 -7.382 7.065 -6.321 1.00 0.00 H new ATOM 0 HZ2 LYS A 194 -7.201 5.440 -6.781 1.00 0.00 H new ATOM 0 HZ3 LYS A 194 -7.639 5.828 -5.187 1.00 0.00 H new ATOM 110 N PRO A 195 -6.522 4.400 -0.766 1.00 0.00 N ATOM 111 CA PRO A 195 -7.091 3.807 0.448 1.00 0.00 C ATOM 112 C PRO A 195 -6.226 2.680 1.003 1.00 0.00 C ATOM 113 O PRO A 195 -6.282 2.370 2.193 1.00 0.00 O ATOM 114 CB PRO A 195 -8.441 3.261 -0.023 1.00 0.00 C ATOM 115 CG PRO A 195 -8.264 3.018 -1.482 1.00 0.00 C ATOM 116 CD PRO A 195 -7.313 4.077 -1.966 1.00 0.00 C ATOM 0 HA PRO A 195 -7.168 4.532 1.258 1.00 0.00 H new ATOM 0 HB2 PRO A 195 -8.701 2.342 0.502 1.00 0.00 H new ATOM 0 HB3 PRO A 195 -9.244 3.974 0.165 1.00 0.00 H new ATOM 0 HG2 PRO A 195 -7.864 2.021 -1.666 1.00 0.00 H new ATOM 0 HG3 PRO A 195 -9.217 3.081 -2.006 1.00 0.00 H new ATOM 0 HD2 PRO A 195 -6.683 3.711 -2.776 1.00 0.00 H new ATOM 0 HD3 PRO A 195 -7.843 4.951 -2.345 1.00 0.00 H new ATOM 124 N TYR A 196 -5.426 2.072 0.134 1.00 0.00 N ATOM 125 CA TYR A 196 -4.550 0.978 0.538 1.00 0.00 C ATOM 126 C TYR A 196 -3.218 1.510 1.056 1.00 0.00 C ATOM 127 O TYR A 196 -2.356 1.921 0.278 1.00 0.00 O ATOM 128 CB TYR A 196 -4.311 0.028 -0.637 1.00 0.00 C ATOM 129 CG TYR A 196 -5.562 -0.285 -1.427 1.00 0.00 C ATOM 130 CD1 TYR A 196 -6.398 -1.331 -1.057 1.00 0.00 C ATOM 131 CD2 TYR A 196 -5.908 0.466 -2.544 1.00 0.00 C ATOM 132 CE1 TYR A 196 -7.541 -1.621 -1.776 1.00 0.00 C ATOM 133 CE2 TYR A 196 -7.050 0.185 -3.268 1.00 0.00 C ATOM 134 CZ TYR A 196 -7.863 -0.860 -2.881 1.00 0.00 C ATOM 135 OH TYR A 196 -9.002 -1.145 -3.599 1.00 0.00 O ATOM 0 H TYR A 196 -5.366 2.318 -0.854 1.00 0.00 H new ATOM 0 HA TYR A 196 -5.040 0.432 1.344 1.00 0.00 H new ATOM 0 HB2 TYR A 196 -3.571 0.469 -1.305 1.00 0.00 H new ATOM 0 HB3 TYR A 196 -3.887 -0.903 -0.260 1.00 0.00 H new ATOM 0 HD1 TYR A 196 -6.150 -1.928 -0.192 1.00 0.00 H new ATOM 0 HD2 TYR A 196 -5.273 1.284 -2.851 1.00 0.00 H new ATOM 0 HE1 TYR A 196 -8.179 -2.439 -1.475 1.00 0.00 H new ATOM 0 HE2 TYR A 196 -7.305 0.780 -4.132 1.00 0.00 H new ATOM 0 HH TYR A 196 -9.084 -0.515 -4.346 1.00 0.00 H new ATOM 145 N ARG A 197 -3.056 1.499 2.375 1.00 0.00 N ATOM 146 CA ARG A 197 -1.829 1.980 2.998 1.00 0.00 C ATOM 147 C ARG A 197 -1.398 1.057 4.135 1.00 0.00 C ATOM 148 O ARG A 197 -2.050 0.994 5.178 1.00 0.00 O ATOM 149 CB ARG A 197 -2.025 3.402 3.527 1.00 0.00 C ATOM 150 CG ARG A 197 -0.883 3.887 4.406 1.00 0.00 C ATOM 151 CD ARG A 197 -0.553 5.347 4.135 1.00 0.00 C ATOM 152 NE ARG A 197 -0.162 6.054 5.351 1.00 0.00 N ATOM 153 CZ ARG A 197 -0.008 7.372 5.417 1.00 0.00 C ATOM 154 NH1 ARG A 197 -0.210 8.121 4.342 1.00 0.00 N ATOM 155 NH2 ARG A 197 0.350 7.943 6.560 1.00 0.00 N ATOM 0 H ARG A 197 -3.759 1.162 3.033 1.00 0.00 H new ATOM 0 HA ARG A 197 -1.045 1.986 2.241 1.00 0.00 H new ATOM 0 HB2 ARG A 197 -2.137 4.083 2.683 1.00 0.00 H new ATOM 0 HB3 ARG A 197 -2.954 3.444 4.096 1.00 0.00 H new ATOM 0 HG2 ARG A 197 -1.151 3.762 5.455 1.00 0.00 H new ATOM 0 HG3 ARG A 197 0.000 3.274 4.228 1.00 0.00 H new ATOM 0 HD2 ARG A 197 0.255 5.407 3.405 1.00 0.00 H new ATOM 0 HD3 ARG A 197 -1.419 5.838 3.693 1.00 0.00 H new ATOM 0 HE ARG A 197 0.002 5.506 6.196 1.00 0.00 H new ATOM 0 HH11 ARG A 197 -0.484 7.686 3.461 1.00 0.00 H new ATOM 0 HH12 ARG A 197 -0.091 9.133 4.396 1.00 0.00 H new ATOM 0 HH21 ARG A 197 0.507 7.370 7.389 1.00 0.00 H new ATOM 0 HH22 ARG A 197 0.468 8.955 6.610 1.00 0.00 H new ATOM 169 N CYS A 198 -0.298 0.343 3.925 1.00 0.00 N ATOM 170 CA CYS A 198 0.220 -0.577 4.931 1.00 0.00 C ATOM 171 C CYS A 198 0.707 0.181 6.162 1.00 0.00 C ATOM 172 O CYS A 198 1.466 1.143 6.052 1.00 0.00 O ATOM 173 CB CYS A 198 1.362 -1.412 4.348 1.00 0.00 C ATOM 174 SG CYS A 198 1.767 -2.898 5.320 1.00 0.00 S ATOM 0 H CYS A 198 0.252 0.383 3.067 1.00 0.00 H new ATOM 0 HA CYS A 198 -0.590 -1.241 5.232 1.00 0.00 H new ATOM 0 HB2 CYS A 198 1.096 -1.715 3.335 1.00 0.00 H new ATOM 0 HB3 CYS A 198 2.252 -0.787 4.271 1.00 0.00 H new ATOM 0 HG CYS A 198 2.688 -3.580 4.706 1.00 0.00 H new ATOM 179 N ASP A 199 0.265 -0.261 7.335 1.00 0.00 N ATOM 180 CA ASP A 199 0.656 0.374 8.588 1.00 0.00 C ATOM 181 C ASP A 199 1.888 -0.304 9.179 1.00 0.00 C ATOM 182 O ASP A 199 2.474 0.186 10.144 1.00 0.00 O ATOM 183 CB ASP A 199 -0.498 0.327 9.590 1.00 0.00 C ATOM 184 CG ASP A 199 -1.570 1.355 9.288 1.00 0.00 C ATOM 185 OD1 ASP A 199 -2.276 1.194 8.270 1.00 0.00 O ATOM 186 OD2 ASP A 199 -1.703 2.322 10.068 1.00 0.00 O ATOM 0 H ASP A 199 -0.364 -1.056 7.444 1.00 0.00 H new ATOM 0 HA ASP A 199 0.902 1.415 8.378 1.00 0.00 H new ATOM 0 HB2 ASP A 199 -0.941 -0.669 9.582 1.00 0.00 H new ATOM 0 HB3 ASP A 199 -0.110 0.496 10.595 1.00 0.00 H new ATOM 191 N GLN A 200 2.273 -1.434 8.595 1.00 0.00 N ATOM 192 CA GLN A 200 3.434 -2.180 9.066 1.00 0.00 C ATOM 193 C GLN A 200 4.729 -1.512 8.616 1.00 0.00 C ATOM 194 O GLN A 200 5.715 -1.486 9.353 1.00 0.00 O ATOM 195 CB GLN A 200 3.384 -3.620 8.552 1.00 0.00 C ATOM 196 CG GLN A 200 2.153 -4.386 9.009 1.00 0.00 C ATOM 197 CD GLN A 200 2.415 -5.231 10.240 1.00 0.00 C ATOM 198 OE1 GLN A 200 2.977 -4.754 11.227 1.00 0.00 O ATOM 199 NE2 GLN A 200 2.008 -6.494 10.189 1.00 0.00 N ATOM 0 H GLN A 200 1.798 -1.853 7.795 1.00 0.00 H new ATOM 0 HA GLN A 200 3.411 -2.190 10.156 1.00 0.00 H new ATOM 0 HB2 GLN A 200 3.411 -3.609 7.462 1.00 0.00 H new ATOM 0 HB3 GLN A 200 4.276 -4.148 8.888 1.00 0.00 H new ATOM 0 HG2 GLN A 200 1.349 -3.681 9.221 1.00 0.00 H new ATOM 0 HG3 GLN A 200 1.808 -5.028 8.199 1.00 0.00 H new ATOM 0 HE21 GLN A 200 1.546 -6.848 9.351 1.00 0.00 H new ATOM 0 HE22 GLN A 200 2.157 -7.110 10.988 1.00 0.00 H new ATOM 208 N CYS A 201 4.721 -0.972 7.402 1.00 0.00 N ATOM 209 CA CYS A 201 5.894 -0.305 6.852 1.00 0.00 C ATOM 210 C CYS A 201 5.590 1.156 6.534 1.00 0.00 C ATOM 211 O CYS A 201 6.458 2.021 6.644 1.00 0.00 O ATOM 212 CB CYS A 201 6.372 -1.025 5.590 1.00 0.00 C ATOM 213 SG CYS A 201 5.131 -1.093 4.258 1.00 0.00 S ATOM 0 H CYS A 201 3.913 -0.984 6.780 1.00 0.00 H new ATOM 0 HA CYS A 201 6.685 -0.338 7.602 1.00 0.00 H new ATOM 0 HB2 CYS A 201 7.265 -0.525 5.215 1.00 0.00 H new ATOM 0 HB3 CYS A 201 6.663 -2.042 5.853 1.00 0.00 H new ATOM 0 HG CYS A 201 4.540 -2.251 4.274 1.00 0.00 H new ATOM 218 N GLY A 202 4.349 1.424 6.138 1.00 0.00 N ATOM 219 CA GLY A 202 3.951 2.780 5.810 1.00 0.00 C ATOM 220 C GLY A 202 4.039 3.066 4.323 1.00 0.00 C ATOM 221 O GLY A 202 4.609 4.076 3.910 1.00 0.00 O ATOM 0 H GLY A 202 3.612 0.726 6.039 1.00 0.00 H new ATOM 0 HA2 GLY A 202 2.929 2.948 6.149 1.00 0.00 H new ATOM 0 HA3 GLY A 202 4.586 3.483 6.350 1.00 0.00 H new ATOM 225 N LYS A 203 3.474 2.174 3.517 1.00 0.00 N ATOM 226 CA LYS A 203 3.490 2.334 2.068 1.00 0.00 C ATOM 227 C LYS A 203 2.088 2.611 1.535 1.00 0.00 C ATOM 228 O LYS A 203 1.128 2.692 2.301 1.00 0.00 O ATOM 229 CB LYS A 203 4.062 1.080 1.402 1.00 0.00 C ATOM 230 CG LYS A 203 5.512 1.226 0.975 1.00 0.00 C ATOM 231 CD LYS A 203 5.626 1.658 -0.477 1.00 0.00 C ATOM 232 CE LYS A 203 6.756 2.656 -0.675 1.00 0.00 C ATOM 233 NZ LYS A 203 6.880 3.079 -2.097 1.00 0.00 N ATOM 0 H LYS A 203 2.999 1.332 3.843 1.00 0.00 H new ATOM 0 HA LYS A 203 4.125 3.187 1.829 1.00 0.00 H new ATOM 0 HB2 LYS A 203 3.978 0.241 2.093 1.00 0.00 H new ATOM 0 HB3 LYS A 203 3.458 0.835 0.529 1.00 0.00 H new ATOM 0 HG2 LYS A 203 6.008 1.958 1.613 1.00 0.00 H new ATOM 0 HG3 LYS A 203 6.030 0.277 1.115 1.00 0.00 H new ATOM 0 HD2 LYS A 203 5.797 0.784 -1.105 1.00 0.00 H new ATOM 0 HD3 LYS A 203 4.685 2.103 -0.800 1.00 0.00 H new ATOM 0 HE2 LYS A 203 6.581 3.531 -0.050 1.00 0.00 H new ATOM 0 HE3 LYS A 203 7.695 2.211 -0.345 1.00 0.00 H new ATOM 0 HZ1 LYS A 203 7.661 3.759 -2.190 1.00 0.00 H new ATOM 0 HZ2 LYS A 203 7.072 2.247 -2.691 1.00 0.00 H new ATOM 0 HZ3 LYS A 203 5.993 3.526 -2.405 1.00 0.00 H new ATOM 247 N ALA A 204 1.977 2.754 0.218 1.00 0.00 N ATOM 248 CA ALA A 204 0.692 3.018 -0.416 1.00 0.00 C ATOM 249 C ALA A 204 0.554 2.241 -1.721 1.00 0.00 C ATOM 250 O ALA A 204 1.515 2.106 -2.479 1.00 0.00 O ATOM 251 CB ALA A 204 0.523 4.509 -0.667 1.00 0.00 C ATOM 0 H ALA A 204 2.762 2.691 -0.430 1.00 0.00 H new ATOM 0 HA ALA A 204 -0.094 2.684 0.261 1.00 0.00 H new ATOM 0 HB1 ALA A 204 -0.441 4.691 -1.141 1.00 0.00 H new ATOM 0 HB2 ALA A 204 0.568 5.045 0.281 1.00 0.00 H new ATOM 0 HB3 ALA A 204 1.321 4.861 -1.321 1.00 0.00 H new ATOM 257 N PHE A 205 -0.646 1.732 -1.977 1.00 0.00 N ATOM 258 CA PHE A 205 -0.909 0.967 -3.191 1.00 0.00 C ATOM 259 C PHE A 205 -2.188 1.447 -3.870 1.00 0.00 C ATOM 260 O PHE A 205 -3.103 1.944 -3.214 1.00 0.00 O ATOM 261 CB PHE A 205 -1.020 -0.524 -2.865 1.00 0.00 C ATOM 262 CG PHE A 205 0.082 -1.028 -1.978 1.00 0.00 C ATOM 263 CD1 PHE A 205 -0.010 -0.909 -0.601 1.00 0.00 C ATOM 264 CD2 PHE A 205 1.210 -1.620 -2.522 1.00 0.00 C ATOM 265 CE1 PHE A 205 1.004 -1.371 0.217 1.00 0.00 C ATOM 266 CE2 PHE A 205 2.227 -2.085 -1.709 1.00 0.00 C ATOM 267 CZ PHE A 205 2.123 -1.961 -0.337 1.00 0.00 C ATOM 0 H PHE A 205 -1.452 1.835 -1.361 1.00 0.00 H new ATOM 0 HA PHE A 205 -0.075 1.121 -3.876 1.00 0.00 H new ATOM 0 HB2 PHE A 205 -1.979 -0.712 -2.382 1.00 0.00 H new ATOM 0 HB3 PHE A 205 -1.015 -1.092 -3.795 1.00 0.00 H new ATOM 0 HD1 PHE A 205 -0.883 -0.450 -0.162 1.00 0.00 H new ATOM 0 HD2 PHE A 205 1.296 -1.720 -3.594 1.00 0.00 H new ATOM 0 HE1 PHE A 205 0.921 -1.271 1.289 1.00 0.00 H new ATOM 0 HE2 PHE A 205 3.101 -2.544 -2.146 1.00 0.00 H new ATOM 0 HZ PHE A 205 2.915 -2.325 0.301 1.00 0.00 H new ATOM 277 N SER A 206 -2.243 1.296 -5.190 1.00 0.00 N ATOM 278 CA SER A 206 -3.407 1.718 -5.960 1.00 0.00 C ATOM 279 C SER A 206 -4.493 0.647 -5.933 1.00 0.00 C ATOM 280 O SER A 206 -5.681 0.951 -6.032 1.00 0.00 O ATOM 281 CB SER A 206 -3.007 2.018 -7.406 1.00 0.00 C ATOM 282 OG SER A 206 -1.844 1.296 -7.774 1.00 0.00 O ATOM 0 H SER A 206 -1.495 0.885 -5.748 1.00 0.00 H new ATOM 0 HA SER A 206 -3.804 2.625 -5.505 1.00 0.00 H new ATOM 0 HB2 SER A 206 -3.827 1.758 -8.075 1.00 0.00 H new ATOM 0 HB3 SER A 206 -2.827 3.087 -7.523 1.00 0.00 H new ATOM 0 HG SER A 206 -1.050 1.763 -7.441 1.00 0.00 H new ATOM 288 N GLN A 207 -4.075 -0.608 -5.800 1.00 0.00 N ATOM 289 CA GLN A 207 -5.012 -1.724 -5.761 1.00 0.00 C ATOM 290 C GLN A 207 -4.836 -2.538 -4.483 1.00 0.00 C ATOM 291 O GLN A 207 -3.822 -2.422 -3.795 1.00 0.00 O ATOM 292 CB GLN A 207 -4.818 -2.623 -6.983 1.00 0.00 C ATOM 293 CG GLN A 207 -5.239 -1.972 -8.290 1.00 0.00 C ATOM 294 CD GLN A 207 -6.731 -2.078 -8.540 1.00 0.00 C ATOM 295 OE1 GLN A 207 -7.394 -2.985 -8.036 1.00 0.00 O ATOM 296 NE2 GLN A 207 -7.268 -1.148 -9.322 1.00 0.00 N ATOM 0 H GLN A 207 -3.095 -0.877 -5.718 1.00 0.00 H new ATOM 0 HA GLN A 207 -6.023 -1.317 -5.775 1.00 0.00 H new ATOM 0 HB2 GLN A 207 -3.768 -2.909 -7.051 1.00 0.00 H new ATOM 0 HB3 GLN A 207 -5.390 -3.541 -6.843 1.00 0.00 H new ATOM 0 HG2 GLN A 207 -4.950 -0.921 -8.278 1.00 0.00 H new ATOM 0 HG3 GLN A 207 -4.702 -2.441 -9.115 1.00 0.00 H new ATOM 0 HE21 GLN A 207 -6.681 -0.414 -9.719 1.00 0.00 H new ATOM 0 HE22 GLN A 207 -8.267 -1.168 -9.526 1.00 0.00 H new ATOM 305 N LYS A 208 -5.831 -3.362 -4.171 1.00 0.00 N ATOM 306 CA LYS A 208 -5.787 -4.197 -2.976 1.00 0.00 C ATOM 307 C LYS A 208 -4.859 -5.390 -3.180 1.00 0.00 C ATOM 308 O LYS A 208 -3.952 -5.626 -2.382 1.00 0.00 O ATOM 309 CB LYS A 208 -7.193 -4.686 -2.619 1.00 0.00 C ATOM 310 CG LYS A 208 -7.403 -4.897 -1.130 1.00 0.00 C ATOM 311 CD LYS A 208 -7.152 -6.341 -0.730 1.00 0.00 C ATOM 312 CE LYS A 208 -6.248 -6.433 0.490 1.00 0.00 C ATOM 313 NZ LYS A 208 -6.649 -7.545 1.395 1.00 0.00 N ATOM 0 H LYS A 208 -6.678 -3.469 -4.729 1.00 0.00 H new ATOM 0 HA LYS A 208 -5.399 -3.594 -2.155 1.00 0.00 H new ATOM 0 HB2 LYS A 208 -7.923 -3.963 -2.982 1.00 0.00 H new ATOM 0 HB3 LYS A 208 -7.386 -5.623 -3.141 1.00 0.00 H new ATOM 0 HG2 LYS A 208 -6.734 -4.242 -0.571 1.00 0.00 H new ATOM 0 HG3 LYS A 208 -8.422 -4.616 -0.862 1.00 0.00 H new ATOM 0 HD2 LYS A 208 -8.102 -6.831 -0.518 1.00 0.00 H new ATOM 0 HD3 LYS A 208 -6.696 -6.876 -1.563 1.00 0.00 H new ATOM 0 HE2 LYS A 208 -5.217 -6.581 0.168 1.00 0.00 H new ATOM 0 HE3 LYS A 208 -6.279 -5.491 1.037 1.00 0.00 H new ATOM 0 HZ1 LYS A 208 -6.009 -7.574 2.214 1.00 0.00 H new ATOM 0 HZ2 LYS A 208 -7.624 -7.391 1.723 1.00 0.00 H new ATOM 0 HZ3 LYS A 208 -6.595 -8.448 0.881 1.00 0.00 H new ATOM 327 N GLY A 209 -5.091 -6.139 -4.254 1.00 0.00 N ATOM 328 CA GLY A 209 -4.266 -7.297 -4.543 1.00 0.00 C ATOM 329 C GLY A 209 -2.784 -6.990 -4.452 1.00 0.00 C ATOM 330 O GLY A 209 -2.020 -7.754 -3.861 1.00 0.00 O ATOM 0 H GLY A 209 -5.836 -5.964 -4.929 1.00 0.00 H new ATOM 0 HA2 GLY A 209 -4.512 -8.098 -3.845 1.00 0.00 H new ATOM 0 HA3 GLY A 209 -4.497 -7.664 -5.543 1.00 0.00 H new ATOM 334 N SER A 210 -2.376 -5.870 -5.040 1.00 0.00 N ATOM 335 CA SER A 210 -0.974 -5.468 -5.028 1.00 0.00 C ATOM 336 C SER A 210 -0.416 -5.485 -3.608 1.00 0.00 C ATOM 337 O SER A 210 0.727 -5.885 -3.383 1.00 0.00 O ATOM 338 CB SER A 210 -0.818 -4.071 -5.633 1.00 0.00 C ATOM 339 OG SER A 210 -1.729 -3.873 -6.700 1.00 0.00 O ATOM 0 H SER A 210 -2.996 -5.225 -5.530 1.00 0.00 H new ATOM 0 HA SER A 210 -0.411 -6.182 -5.629 1.00 0.00 H new ATOM 0 HB2 SER A 210 -0.985 -3.317 -4.863 1.00 0.00 H new ATOM 0 HB3 SER A 210 0.202 -3.939 -5.993 1.00 0.00 H new ATOM 0 HG SER A 210 -1.611 -2.973 -7.068 1.00 0.00 H new ATOM 345 N LEU A 211 -1.231 -5.048 -2.654 1.00 0.00 N ATOM 346 CA LEU A 211 -0.821 -5.013 -1.255 1.00 0.00 C ATOM 347 C LEU A 211 -0.729 -6.422 -0.678 1.00 0.00 C ATOM 348 O LEU A 211 0.110 -6.699 0.180 1.00 0.00 O ATOM 349 CB LEU A 211 -1.805 -4.177 -0.435 1.00 0.00 C ATOM 350 CG LEU A 211 -1.742 -4.361 1.082 1.00 0.00 C ATOM 351 CD1 LEU A 211 -0.323 -4.145 1.586 1.00 0.00 C ATOM 352 CD2 LEU A 211 -2.707 -3.411 1.775 1.00 0.00 C ATOM 0 H LEU A 211 -2.179 -4.713 -2.824 1.00 0.00 H new ATOM 0 HA LEU A 211 0.167 -4.555 -1.204 1.00 0.00 H new ATOM 0 HB2 LEU A 211 -1.632 -3.125 -0.661 1.00 0.00 H new ATOM 0 HB3 LEU A 211 -2.816 -4.413 -0.768 1.00 0.00 H new ATOM 0 HG LEU A 211 -2.038 -5.383 1.318 1.00 0.00 H new ATOM 0 HD11 LEU A 211 -0.296 -4.280 2.667 1.00 0.00 H new ATOM 0 HD12 LEU A 211 0.344 -4.866 1.114 1.00 0.00 H new ATOM 0 HD13 LEU A 211 0.001 -3.134 1.338 1.00 0.00 H new ATOM 0 HD21 LEU A 211 -2.649 -3.556 2.854 1.00 0.00 H new ATOM 0 HD22 LEU A 211 -2.442 -2.382 1.532 1.00 0.00 H new ATOM 0 HD23 LEU A 211 -3.723 -3.613 1.436 1.00 0.00 H new ATOM 364 N ILE A 212 -1.595 -7.309 -1.156 1.00 0.00 N ATOM 365 CA ILE A 212 -1.610 -8.690 -0.691 1.00 0.00 C ATOM 366 C ILE A 212 -0.273 -9.373 -0.957 1.00 0.00 C ATOM 367 O ILE A 212 0.156 -10.241 -0.195 1.00 0.00 O ATOM 368 CB ILE A 212 -2.731 -9.500 -1.367 1.00 0.00 C ATOM 369 CG1 ILE A 212 -4.059 -8.746 -1.280 1.00 0.00 C ATOM 370 CG2 ILE A 212 -2.853 -10.874 -0.725 1.00 0.00 C ATOM 371 CD1 ILE A 212 -5.238 -9.534 -1.806 1.00 0.00 C ATOM 0 H ILE A 212 -2.296 -7.096 -1.866 1.00 0.00 H new ATOM 0 HA ILE A 212 -1.793 -8.660 0.383 1.00 0.00 H new ATOM 0 HB ILE A 212 -2.479 -9.633 -2.419 1.00 0.00 H new ATOM 0 HG12 ILE A 212 -4.247 -8.477 -0.241 1.00 0.00 H new ATOM 0 HG13 ILE A 212 -3.976 -7.815 -1.840 1.00 0.00 H new ATOM 0 HG21 ILE A 212 -3.650 -11.435 -1.214 1.00 0.00 H new ATOM 0 HG22 ILE A 212 -1.911 -11.412 -0.834 1.00 0.00 H new ATOM 0 HG23 ILE A 212 -3.086 -10.761 0.334 1.00 0.00 H new ATOM 0 HD11 ILE A 212 -6.145 -8.937 -1.713 1.00 0.00 H new ATOM 0 HD12 ILE A 212 -5.072 -9.781 -2.855 1.00 0.00 H new ATOM 0 HD13 ILE A 212 -5.347 -10.453 -1.230 1.00 0.00 H new ATOM 383 N VAL A 213 0.384 -8.975 -2.042 1.00 0.00 N ATOM 384 CA VAL A 213 1.674 -9.547 -2.407 1.00 0.00 C ATOM 385 C VAL A 213 2.800 -8.936 -1.580 1.00 0.00 C ATOM 386 O VAL A 213 3.932 -9.422 -1.597 1.00 0.00 O ATOM 387 CB VAL A 213 1.978 -9.337 -3.902 1.00 0.00 C ATOM 388 CG1 VAL A 213 3.220 -10.116 -4.310 1.00 0.00 C ATOM 389 CG2 VAL A 213 0.782 -9.743 -4.750 1.00 0.00 C ATOM 0 H VAL A 213 0.044 -8.259 -2.683 1.00 0.00 H new ATOM 0 HA VAL A 213 1.616 -10.616 -2.202 1.00 0.00 H new ATOM 0 HB VAL A 213 2.172 -8.278 -4.070 1.00 0.00 H new ATOM 0 HG11 VAL A 213 3.419 -9.955 -5.370 1.00 0.00 H new ATOM 0 HG12 VAL A 213 4.073 -9.773 -3.725 1.00 0.00 H new ATOM 0 HG13 VAL A 213 3.059 -11.179 -4.128 1.00 0.00 H new ATOM 0 HG21 VAL A 213 1.014 -9.588 -5.804 1.00 0.00 H new ATOM 0 HG22 VAL A 213 0.555 -10.795 -4.579 1.00 0.00 H new ATOM 0 HG23 VAL A 213 -0.081 -9.137 -4.476 1.00 0.00 H new ATOM 399 N HIS A 214 2.483 -7.866 -0.857 1.00 0.00 N ATOM 400 CA HIS A 214 3.468 -7.188 -0.023 1.00 0.00 C ATOM 401 C HIS A 214 3.416 -7.709 1.411 1.00 0.00 C ATOM 402 O HIS A 214 4.436 -7.759 2.100 1.00 0.00 O ATOM 403 CB HIS A 214 3.227 -5.678 -0.037 1.00 0.00 C ATOM 404 CG HIS A 214 3.726 -4.980 1.190 1.00 0.00 C ATOM 405 ND1 HIS A 214 5.041 -4.601 1.358 1.00 0.00 N ATOM 406 CD2 HIS A 214 3.077 -4.591 2.313 1.00 0.00 C ATOM 407 CE1 HIS A 214 5.180 -4.010 2.532 1.00 0.00 C ATOM 408 NE2 HIS A 214 4.003 -3.991 3.131 1.00 0.00 N ATOM 0 H HIS A 214 1.552 -7.450 -0.832 1.00 0.00 H new ATOM 0 HA HIS A 214 4.457 -7.395 -0.431 1.00 0.00 H new ATOM 0 HB2 HIS A 214 3.714 -5.249 -0.912 1.00 0.00 H new ATOM 0 HB3 HIS A 214 2.159 -5.490 -0.143 1.00 0.00 H new ATOM 0 HD1 HIS A 214 5.790 -4.753 0.682 1.00 0.00 H new ATOM 0 HD2 HIS A 214 2.027 -4.727 2.526 1.00 0.00 H new ATOM 0 HE1 HIS A 214 6.100 -3.611 2.933 1.00 0.00 H new ATOM 416 N ILE A 215 2.224 -8.095 1.852 1.00 0.00 N ATOM 417 CA ILE A 215 2.041 -8.612 3.203 1.00 0.00 C ATOM 418 C ILE A 215 2.944 -9.814 3.458 1.00 0.00 C ATOM 419 O ILE A 215 3.240 -10.148 4.605 1.00 0.00 O ATOM 420 CB ILE A 215 0.578 -9.021 3.455 1.00 0.00 C ATOM 421 CG1 ILE A 215 -0.351 -7.820 3.260 1.00 0.00 C ATOM 422 CG2 ILE A 215 0.422 -9.595 4.856 1.00 0.00 C ATOM 423 CD1 ILE A 215 -1.800 -8.204 3.060 1.00 0.00 C ATOM 0 H ILE A 215 1.371 -8.060 1.294 1.00 0.00 H new ATOM 0 HA ILE A 215 2.308 -7.808 3.888 1.00 0.00 H new ATOM 0 HB ILE A 215 0.302 -9.791 2.735 1.00 0.00 H new ATOM 0 HG12 ILE A 215 -0.273 -7.166 4.128 1.00 0.00 H new ATOM 0 HG13 ILE A 215 -0.013 -7.246 2.397 1.00 0.00 H new ATOM 0 HG21 ILE A 215 -0.618 -9.879 5.019 1.00 0.00 H new ATOM 0 HG22 ILE A 215 1.059 -10.473 4.963 1.00 0.00 H new ATOM 0 HG23 ILE A 215 0.712 -8.844 5.591 1.00 0.00 H new ATOM 0 HD11 ILE A 215 -2.400 -7.304 2.928 1.00 0.00 H new ATOM 0 HD12 ILE A 215 -1.891 -8.833 2.175 1.00 0.00 H new ATOM 0 HD13 ILE A 215 -2.155 -8.752 3.933 1.00 0.00 H new ATOM 435 N ARG A 216 3.379 -10.460 2.381 1.00 0.00 N ATOM 436 CA ARG A 216 4.249 -11.625 2.488 1.00 0.00 C ATOM 437 C ARG A 216 5.502 -11.296 3.296 1.00 0.00 C ATOM 438 O ARG A 216 6.115 -12.177 3.897 1.00 0.00 O ATOM 439 CB ARG A 216 4.644 -12.123 1.096 1.00 0.00 C ATOM 440 CG ARG A 216 3.455 -12.418 0.196 1.00 0.00 C ATOM 441 CD ARG A 216 3.901 -12.856 -1.190 1.00 0.00 C ATOM 442 NE ARG A 216 4.934 -11.978 -1.735 1.00 0.00 N ATOM 443 CZ ARG A 216 5.720 -12.312 -2.753 1.00 0.00 C ATOM 444 NH1 ARG A 216 5.592 -13.497 -3.332 1.00 0.00 N ATOM 445 NH2 ARG A 216 6.637 -11.459 -3.192 1.00 0.00 N ATOM 0 H ARG A 216 3.143 -10.196 1.424 1.00 0.00 H new ATOM 0 HA ARG A 216 3.699 -12.411 3.006 1.00 0.00 H new ATOM 0 HB2 ARG A 216 5.275 -11.374 0.617 1.00 0.00 H new ATOM 0 HB3 ARG A 216 5.244 -13.027 1.199 1.00 0.00 H new ATOM 0 HG2 ARG A 216 2.842 -13.199 0.646 1.00 0.00 H new ATOM 0 HG3 ARG A 216 2.830 -11.529 0.114 1.00 0.00 H new ATOM 0 HD2 ARG A 216 4.280 -13.877 -1.143 1.00 0.00 H new ATOM 0 HD3 ARG A 216 3.042 -12.866 -1.861 1.00 0.00 H new ATOM 0 HE ARG A 216 5.059 -11.059 -1.311 1.00 0.00 H new ATOM 0 HH11 ARG A 216 4.889 -14.155 -2.996 1.00 0.00 H new ATOM 0 HH12 ARG A 216 6.197 -13.751 -4.113 1.00 0.00 H new ATOM 0 HH21 ARG A 216 6.739 -10.546 -2.748 1.00 0.00 H new ATOM 0 HH22 ARG A 216 7.240 -11.716 -3.973 1.00 0.00 H new ATOM 459 N VAL A 217 5.876 -10.020 3.304 1.00 0.00 N ATOM 460 CA VAL A 217 7.055 -9.574 4.037 1.00 0.00 C ATOM 461 C VAL A 217 6.732 -9.348 5.510 1.00 0.00 C ATOM 462 O VAL A 217 7.613 -9.419 6.368 1.00 0.00 O ATOM 463 CB VAL A 217 7.627 -8.274 3.443 1.00 0.00 C ATOM 464 CG1 VAL A 217 7.837 -8.419 1.943 1.00 0.00 C ATOM 465 CG2 VAL A 217 6.709 -7.099 3.749 1.00 0.00 C ATOM 0 H VAL A 217 5.380 -9.277 2.811 1.00 0.00 H new ATOM 0 HA VAL A 217 7.801 -10.364 3.948 1.00 0.00 H new ATOM 0 HB VAL A 217 8.595 -8.080 3.905 1.00 0.00 H new ATOM 0 HG11 VAL A 217 8.242 -7.490 1.541 1.00 0.00 H new ATOM 0 HG12 VAL A 217 8.536 -9.233 1.750 1.00 0.00 H new ATOM 0 HG13 VAL A 217 6.884 -8.638 1.462 1.00 0.00 H new ATOM 0 HG21 VAL A 217 7.129 -6.188 3.322 1.00 0.00 H new ATOM 0 HG22 VAL A 217 5.726 -7.283 3.316 1.00 0.00 H new ATOM 0 HG23 VAL A 217 6.614 -6.983 4.829 1.00 0.00 H new ATOM 475 N HIS A 218 5.463 -9.075 5.797 1.00 0.00 N ATOM 476 CA HIS A 218 5.023 -8.839 7.168 1.00 0.00 C ATOM 477 C HIS A 218 4.404 -10.100 7.764 1.00 0.00 C ATOM 478 O HIS A 218 5.019 -10.776 8.589 1.00 0.00 O ATOM 479 CB HIS A 218 4.014 -7.692 7.211 1.00 0.00 C ATOM 480 CG HIS A 218 4.592 -6.370 6.810 1.00 0.00 C ATOM 481 ND1 HIS A 218 5.646 -5.777 7.472 1.00 0.00 N ATOM 482 CD2 HIS A 218 4.258 -5.526 5.805 1.00 0.00 C ATOM 483 CE1 HIS A 218 5.934 -4.625 6.893 1.00 0.00 C ATOM 484 NE2 HIS A 218 5.107 -4.449 5.879 1.00 0.00 N ATOM 0 H HIS A 218 4.722 -9.012 5.099 1.00 0.00 H new ATOM 0 HA HIS A 218 5.895 -8.568 7.763 1.00 0.00 H new ATOM 0 HB2 HIS A 218 3.179 -7.929 6.552 1.00 0.00 H new ATOM 0 HB3 HIS A 218 3.611 -7.612 8.220 1.00 0.00 H new ATOM 0 HD1 HIS A 218 6.128 -6.167 8.282 1.00 0.00 H new ATOM 0 HD2 HIS A 218 3.471 -5.673 5.080 1.00 0.00 H new ATOM 0 HE1 HIS A 218 6.714 -3.943 7.198 1.00 0.00 H new ATOM 492 N THR A 219 3.183 -10.411 7.341 1.00 0.00 N ATOM 493 CA THR A 219 2.480 -11.589 7.834 1.00 0.00 C ATOM 494 C THR A 219 2.471 -12.701 6.792 1.00 0.00 C ATOM 495 O THR A 219 2.507 -12.439 5.590 1.00 0.00 O ATOM 496 CB THR A 219 1.027 -11.254 8.223 1.00 0.00 C ATOM 497 OG1 THR A 219 0.671 -9.961 7.721 1.00 0.00 O ATOM 498 CG2 THR A 219 0.851 -11.283 9.734 1.00 0.00 C ATOM 0 H THR A 219 2.660 -9.863 6.658 1.00 0.00 H new ATOM 0 HA THR A 219 3.017 -11.929 8.719 1.00 0.00 H new ATOM 0 HB THR A 219 0.373 -12.007 7.782 1.00 0.00 H new ATOM 0 HG1 THR A 219 -0.254 -9.756 7.971 1.00 0.00 H new ATOM 0 HG21 THR A 219 -0.182 -11.043 9.985 1.00 0.00 H new ATOM 0 HG22 THR A 219 1.094 -12.277 10.110 1.00 0.00 H new ATOM 0 HG23 THR A 219 1.515 -10.549 10.192 1.00 0.00 H new