USER MOD reduce.3.24.130724 H: found=0, std=0, add=305, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 306 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 31 ASN : amide:sc= -0.515 K(o=-0.51,f=-2.4!) USER MOD Set 1.2: A 35 GLN : amide:sc= 0 X(o=-0.51,f=-0.51) USER MOD Single : A 12 SER OG : rot 31:sc= 0.00574 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 CYS SG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -167:sc=-0.00216 (180deg=-0.0935) USER MOD Single : A 26 TYR OH : rot -82:sc= 0.0359 USER MOD Single : A 28 LYS NZ :NH3+ 134:sc= -0.934 (180deg=-2.51!) USER MOD Single : A 41 LYS NZ :NH3+ 158:sc= -1.07 (180deg=-2.06) USER MOD Single : A 42 SER OG : rot 170:sc= -0.702 USER MOD Single : A 44 THR OG1 : rot 180:sc= 0.00035 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 49 TYR OH : rot 150:sc= 0 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 137 N SER A 12 -0.178 -1.640 4.454 1.00 0.00 N ATOM 138 CA SER A 12 -0.901 -2.085 5.640 1.00 0.00 C ATOM 139 C SER A 12 -1.592 -0.911 6.329 1.00 0.00 C ATOM 140 O SER A 12 -1.390 0.245 5.958 1.00 0.00 O ATOM 141 CB SER A 12 0.056 -2.772 6.618 1.00 0.00 C ATOM 142 OG SER A 12 0.532 -3.996 6.088 1.00 0.00 O ATOM 0 HA SER A 12 -1.663 -2.798 5.324 1.00 0.00 H new ATOM 0 HB2 SER A 12 0.897 -2.113 6.832 1.00 0.00 H new ATOM 0 HB3 SER A 12 -0.454 -2.955 7.564 1.00 0.00 H new ATOM 0 HG SER A 12 0.583 -3.932 5.111 1.00 0.00 H new ATOM 148 N ALA A 13 -2.407 -1.218 7.332 1.00 0.00 N ATOM 149 CA ALA A 13 -3.127 -0.190 8.073 1.00 0.00 C ATOM 150 C ALA A 13 -2.167 0.845 8.649 1.00 0.00 C ATOM 151 O ALA A 13 -2.327 2.045 8.427 1.00 0.00 O ATOM 152 CB ALA A 13 -3.954 -0.821 9.183 1.00 0.00 C ATOM 0 H ALA A 13 -2.585 -2.170 7.650 1.00 0.00 H new ATOM 0 HA ALA A 13 -3.797 0.320 7.381 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -4.486 -0.042 9.728 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -4.673 -1.517 8.750 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -3.296 -1.357 9.867 1.00 0.00 H new ATOM 158 N SER A 14 -1.169 0.373 9.389 1.00 0.00 N ATOM 159 CA SER A 14 -0.185 1.258 10.000 1.00 0.00 C ATOM 160 C SER A 14 0.508 2.113 8.943 1.00 0.00 C ATOM 161 O SER A 14 0.520 3.340 9.032 1.00 0.00 O ATOM 162 CB SER A 14 0.853 0.445 10.776 1.00 0.00 C ATOM 163 OG SER A 14 0.347 0.042 12.037 1.00 0.00 O ATOM 0 H SER A 14 -1.021 -0.618 9.580 1.00 0.00 H new ATOM 0 HA SER A 14 -0.708 1.919 10.691 1.00 0.00 H new ATOM 0 HB2 SER A 14 1.138 -0.434 10.197 1.00 0.00 H new ATOM 0 HB3 SER A 14 1.755 1.041 10.916 1.00 0.00 H new ATOM 0 HG SER A 14 1.029 -0.477 12.512 1.00 0.00 H new ATOM 169 N GLU A 15 1.086 1.454 7.944 1.00 0.00 N ATOM 170 CA GLU A 15 1.782 2.151 6.870 1.00 0.00 C ATOM 171 C GLU A 15 0.877 3.198 6.225 1.00 0.00 C ATOM 172 O GLU A 15 1.273 4.349 6.044 1.00 0.00 O ATOM 173 CB GLU A 15 2.264 1.157 5.813 1.00 0.00 C ATOM 174 CG GLU A 15 3.381 0.247 6.296 1.00 0.00 C ATOM 175 CD GLU A 15 3.636 -0.915 5.356 1.00 0.00 C ATOM 176 OE1 GLU A 15 2.659 -1.588 4.965 1.00 0.00 O ATOM 177 OE2 GLU A 15 4.813 -1.151 5.012 1.00 0.00 O ATOM 0 H GLU A 15 1.086 0.438 7.856 1.00 0.00 H new ATOM 0 HA GLU A 15 2.646 2.657 7.301 1.00 0.00 H new ATOM 0 HB2 GLU A 15 1.422 0.545 5.492 1.00 0.00 H new ATOM 0 HB3 GLU A 15 2.609 1.709 4.938 1.00 0.00 H new ATOM 0 HG2 GLU A 15 4.296 0.829 6.405 1.00 0.00 H new ATOM 0 HG3 GLU A 15 3.129 -0.139 7.284 1.00 0.00 H new ATOM 184 N ALA A 16 -0.339 2.788 5.881 1.00 0.00 N ATOM 185 CA ALA A 16 -1.300 3.689 5.257 1.00 0.00 C ATOM 186 C ALA A 16 -1.452 4.973 6.065 1.00 0.00 C ATOM 187 O ALA A 16 -1.163 6.065 5.573 1.00 0.00 O ATOM 188 CB ALA A 16 -2.647 2.998 5.102 1.00 0.00 C ATOM 0 H ALA A 16 -0.682 1.838 6.024 1.00 0.00 H new ATOM 0 HA ALA A 16 -0.924 3.954 4.269 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -3.355 3.682 4.635 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -2.532 2.112 4.477 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -3.020 2.704 6.083 1.00 0.00 H new ATOM 194 N CYS A 17 -1.909 4.837 7.305 1.00 0.00 N ATOM 195 CA CYS A 17 -2.101 5.988 8.180 1.00 0.00 C ATOM 196 C CYS A 17 -0.881 6.902 8.151 1.00 0.00 C ATOM 197 O CYS A 17 -1.009 8.122 8.040 1.00 0.00 O ATOM 198 CB CYS A 17 -2.372 5.525 9.613 1.00 0.00 C ATOM 199 SG CYS A 17 -2.552 6.875 10.802 1.00 0.00 S ATOM 0 H CYS A 17 -2.153 3.941 7.727 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.962 6.550 7.818 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.280 4.922 9.623 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.556 4.878 9.935 1.00 0.00 H new ATOM 0 HG CYS A 17 -2.780 6.385 11.984 1.00 0.00 H new ATOM 205 N LEU A 18 0.302 6.306 8.253 1.00 0.00 N ATOM 206 CA LEU A 18 1.546 7.067 8.239 1.00 0.00 C ATOM 207 C LEU A 18 1.598 8.006 7.038 1.00 0.00 C ATOM 208 O LEU A 18 1.969 9.173 7.163 1.00 0.00 O ATOM 209 CB LEU A 18 2.747 6.120 8.213 1.00 0.00 C ATOM 210 CG LEU A 18 3.295 5.694 9.575 1.00 0.00 C ATOM 211 CD1 LEU A 18 4.167 4.455 9.435 1.00 0.00 C ATOM 212 CD2 LEU A 18 4.081 6.831 10.213 1.00 0.00 C ATOM 0 H LEU A 18 0.426 5.298 8.346 1.00 0.00 H new ATOM 0 HA LEU A 18 1.585 7.668 9.148 1.00 0.00 H new ATOM 0 HB2 LEU A 18 2.466 5.224 7.660 1.00 0.00 H new ATOM 0 HB3 LEU A 18 3.551 6.600 7.654 1.00 0.00 H new ATOM 0 HG LEU A 18 2.454 5.451 10.224 1.00 0.00 H new ATOM 0 HD11 LEU A 18 4.549 4.166 10.414 1.00 0.00 H new ATOM 0 HD12 LEU A 18 3.575 3.639 9.021 1.00 0.00 H new ATOM 0 HD13 LEU A 18 5.003 4.672 8.770 1.00 0.00 H new ATOM 0 HD21 LEU A 18 4.464 6.510 11.182 1.00 0.00 H new ATOM 0 HD22 LEU A 18 4.915 7.105 9.566 1.00 0.00 H new ATOM 0 HD23 LEU A 18 3.428 7.693 10.348 1.00 0.00 H new ATOM 224 N PHE A 19 1.221 7.489 5.873 1.00 0.00 N ATOM 225 CA PHE A 19 1.223 8.280 4.648 1.00 0.00 C ATOM 226 C PHE A 19 0.220 9.427 4.741 1.00 0.00 C ATOM 227 O PHE A 19 0.597 10.598 4.704 1.00 0.00 O ATOM 228 CB PHE A 19 0.893 7.396 3.443 1.00 0.00 C ATOM 229 CG PHE A 19 0.660 8.170 2.178 1.00 0.00 C ATOM 230 CD1 PHE A 19 1.727 8.605 1.408 1.00 0.00 C ATOM 231 CD2 PHE A 19 -0.627 8.464 1.758 1.00 0.00 C ATOM 232 CE1 PHE A 19 1.516 9.317 0.243 1.00 0.00 C ATOM 233 CE2 PHE A 19 -0.845 9.175 0.593 1.00 0.00 C ATOM 234 CZ PHE A 19 0.226 9.603 -0.165 1.00 0.00 C ATOM 0 H PHE A 19 0.910 6.525 5.752 1.00 0.00 H new ATOM 0 HA PHE A 19 2.220 8.701 4.518 1.00 0.00 H new ATOM 0 HB2 PHE A 19 1.710 6.693 3.284 1.00 0.00 H new ATOM 0 HB3 PHE A 19 0.004 6.806 3.668 1.00 0.00 H new ATOM 0 HD1 PHE A 19 2.736 8.385 1.723 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -1.470 8.134 2.348 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.357 9.650 -0.348 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -1.854 9.396 0.276 1.00 0.00 H new ATOM 0 HZ PHE A 19 0.057 10.160 -1.075 1.00 0.00 H new ATOM 244 N GLU A 20 -1.057 9.080 4.860 1.00 0.00 N ATOM 245 CA GLU A 20 -2.114 10.081 4.956 1.00 0.00 C ATOM 246 C GLU A 20 -1.653 11.282 5.776 1.00 0.00 C ATOM 247 O GLU A 20 -1.789 12.427 5.347 1.00 0.00 O ATOM 248 CB GLU A 20 -3.368 9.471 5.584 1.00 0.00 C ATOM 249 CG GLU A 20 -4.311 8.841 4.573 1.00 0.00 C ATOM 250 CD GLU A 20 -5.305 9.834 4.005 1.00 0.00 C ATOM 251 OE1 GLU A 20 -4.869 10.779 3.314 1.00 0.00 O ATOM 252 OE2 GLU A 20 -6.519 9.667 4.249 1.00 0.00 O ATOM 0 H GLU A 20 -1.385 8.115 4.892 1.00 0.00 H new ATOM 0 HA GLU A 20 -2.350 10.421 3.948 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -3.069 8.715 6.310 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -3.903 10.246 6.133 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -3.729 8.409 3.759 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -4.852 8.022 5.047 1.00 0.00 H new ATOM 259 N GLU A 21 -1.109 11.010 6.959 1.00 0.00 N ATOM 260 CA GLU A 21 -0.630 12.069 7.839 1.00 0.00 C ATOM 261 C GLU A 21 0.612 12.740 7.258 1.00 0.00 C ATOM 262 O GLU A 21 0.823 13.939 7.436 1.00 0.00 O ATOM 263 CB GLU A 21 -0.316 11.505 9.227 1.00 0.00 C ATOM 264 CG GLU A 21 0.823 10.500 9.232 1.00 0.00 C ATOM 265 CD GLU A 21 1.401 10.280 10.617 1.00 0.00 C ATOM 266 OE1 GLU A 21 0.861 9.428 11.355 1.00 0.00 O ATOM 267 OE2 GLU A 21 2.390 10.959 10.963 1.00 0.00 O ATOM 0 H GLU A 21 -0.990 10.067 7.329 1.00 0.00 H new ATOM 0 HA GLU A 21 -1.418 12.817 7.927 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -0.066 12.328 9.896 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -1.211 11.029 9.628 1.00 0.00 H new ATOM 0 HG2 GLU A 21 0.465 9.549 8.836 1.00 0.00 H new ATOM 0 HG3 GLU A 21 1.612 10.847 8.564 1.00 0.00 H new ATOM 274 N ALA A 22 1.431 11.956 6.564 1.00 0.00 N ATOM 275 CA ALA A 22 2.650 12.473 5.956 1.00 0.00 C ATOM 276 C ALA A 22 2.341 13.611 4.989 1.00 0.00 C ATOM 277 O ALA A 22 2.972 14.668 5.037 1.00 0.00 O ATOM 278 CB ALA A 22 3.396 11.357 5.238 1.00 0.00 C ATOM 0 H ALA A 22 1.272 10.960 6.409 1.00 0.00 H new ATOM 0 HA ALA A 22 3.284 12.867 6.750 1.00 0.00 H new ATOM 0 HB1 ALA A 22 4.305 11.757 4.788 1.00 0.00 H new ATOM 0 HB2 ALA A 22 3.658 10.576 5.952 1.00 0.00 H new ATOM 0 HB3 ALA A 22 2.760 10.937 4.459 1.00 0.00 H new ATOM 284 N LEU A 23 1.368 13.390 4.114 1.00 0.00 N ATOM 285 CA LEU A 23 0.975 14.398 3.134 1.00 0.00 C ATOM 286 C LEU A 23 0.429 15.644 3.825 1.00 0.00 C ATOM 287 O LEU A 23 0.449 16.737 3.259 1.00 0.00 O ATOM 288 CB LEU A 23 -0.075 13.829 2.179 1.00 0.00 C ATOM 289 CG LEU A 23 -0.098 14.427 0.773 1.00 0.00 C ATOM 290 CD1 LEU A 23 1.215 14.153 0.055 1.00 0.00 C ATOM 291 CD2 LEU A 23 -1.270 13.872 -0.024 1.00 0.00 C ATOM 0 H LEU A 23 0.835 12.522 4.062 1.00 0.00 H new ATOM 0 HA LEU A 23 1.860 14.679 2.563 1.00 0.00 H new ATOM 0 HB2 LEU A 23 0.086 12.754 2.092 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.059 13.969 2.628 1.00 0.00 H new ATOM 0 HG LEU A 23 -0.223 15.506 0.860 1.00 0.00 H new ATOM 0 HD11 LEU A 23 1.180 14.586 -0.945 1.00 0.00 H new ATOM 0 HD12 LEU A 23 2.036 14.599 0.616 1.00 0.00 H new ATOM 0 HD13 LEU A 23 1.370 13.077 -0.021 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -1.270 14.309 -1.023 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -1.177 12.789 -0.102 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -2.204 14.120 0.481 1.00 0.00 H new ATOM 303 N GLU A 24 -0.055 15.471 5.051 1.00 0.00 N ATOM 304 CA GLU A 24 -0.605 16.583 5.818 1.00 0.00 C ATOM 305 C GLU A 24 0.496 17.316 6.578 1.00 0.00 C ATOM 306 O GLU A 24 0.481 18.542 6.689 1.00 0.00 O ATOM 307 CB GLU A 24 -1.668 16.079 6.797 1.00 0.00 C ATOM 308 CG GLU A 24 -2.903 15.513 6.117 1.00 0.00 C ATOM 309 CD GLU A 24 -3.757 14.682 7.056 1.00 0.00 C ATOM 310 OE1 GLU A 24 -3.202 14.115 8.019 1.00 0.00 O ATOM 311 OE2 GLU A 24 -4.982 14.600 6.825 1.00 0.00 O ATOM 0 H GLU A 24 -0.077 14.573 5.534 1.00 0.00 H new ATOM 0 HA GLU A 24 -1.067 17.281 5.119 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -1.229 15.310 7.432 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -1.967 16.899 7.450 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -3.501 16.332 5.717 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -2.597 14.899 5.270 1.00 0.00 H new ATOM 318 N LYS A 25 1.452 16.556 7.103 1.00 0.00 N ATOM 319 CA LYS A 25 2.562 17.131 7.852 1.00 0.00 C ATOM 320 C LYS A 25 3.607 17.721 6.911 1.00 0.00 C ATOM 321 O LYS A 25 3.849 18.929 6.915 1.00 0.00 O ATOM 322 CB LYS A 25 3.207 16.067 8.744 1.00 0.00 C ATOM 323 CG LYS A 25 3.872 16.637 9.985 1.00 0.00 C ATOM 324 CD LYS A 25 4.812 15.629 10.627 1.00 0.00 C ATOM 325 CE LYS A 25 5.887 16.317 11.454 1.00 0.00 C ATOM 326 NZ LYS A 25 6.918 16.963 10.596 1.00 0.00 N ATOM 0 H LYS A 25 1.480 15.540 7.023 1.00 0.00 H new ATOM 0 HA LYS A 25 2.169 17.932 8.477 1.00 0.00 H new ATOM 0 HB2 LYS A 25 2.445 15.349 9.047 1.00 0.00 H new ATOM 0 HB3 LYS A 25 3.949 15.519 8.163 1.00 0.00 H new ATOM 0 HG2 LYS A 25 4.427 17.537 9.721 1.00 0.00 H new ATOM 0 HG3 LYS A 25 3.109 16.934 10.704 1.00 0.00 H new ATOM 0 HD2 LYS A 25 4.241 14.951 11.262 1.00 0.00 H new ATOM 0 HD3 LYS A 25 5.280 15.022 9.852 1.00 0.00 H new ATOM 0 HE2 LYS A 25 5.426 17.068 12.096 1.00 0.00 H new ATOM 0 HE3 LYS A 25 6.364 15.588 12.108 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 7.739 17.227 11.178 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 7.219 16.299 9.855 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 6.518 17.816 10.155 1.00 0.00 H new ATOM 340 N TYR A 26 4.222 16.864 6.104 1.00 0.00 N ATOM 341 CA TYR A 26 5.241 17.300 5.158 1.00 0.00 C ATOM 342 C TYR A 26 4.603 17.869 3.894 1.00 0.00 C ATOM 343 O TYR A 26 4.741 19.054 3.594 1.00 0.00 O ATOM 344 CB TYR A 26 6.164 16.136 4.797 1.00 0.00 C ATOM 345 CG TYR A 26 7.264 15.900 5.806 1.00 0.00 C ATOM 346 CD1 TYR A 26 8.008 16.958 6.313 1.00 0.00 C ATOM 347 CD2 TYR A 26 7.560 14.619 6.255 1.00 0.00 C ATOM 348 CE1 TYR A 26 9.015 16.748 7.235 1.00 0.00 C ATOM 349 CE2 TYR A 26 8.564 14.398 7.178 1.00 0.00 C ATOM 350 CZ TYR A 26 9.289 15.466 7.664 1.00 0.00 C ATOM 351 OH TYR A 26 10.290 15.251 8.584 1.00 0.00 O ATOM 0 H TYR A 26 4.032 15.862 6.086 1.00 0.00 H new ATOM 0 HA TYR A 26 5.828 18.086 5.633 1.00 0.00 H new ATOM 0 HB2 TYR A 26 5.569 15.228 4.702 1.00 0.00 H new ATOM 0 HB3 TYR A 26 6.612 16.327 3.822 1.00 0.00 H new ATOM 0 HD1 TYR A 26 7.795 17.963 5.980 1.00 0.00 H new ATOM 0 HD2 TYR A 26 6.995 13.781 5.876 1.00 0.00 H new ATOM 0 HE1 TYR A 26 9.584 17.582 7.618 1.00 0.00 H new ATOM 0 HE2 TYR A 26 8.780 13.395 7.517 1.00 0.00 H new ATOM 0 HH TYR A 26 11.156 15.231 8.126 1.00 0.00 H new ATOM 361 N GLY A 27 3.903 17.013 3.156 1.00 0.00 N ATOM 362 CA GLY A 27 3.253 17.446 1.932 1.00 0.00 C ATOM 363 C GLY A 27 3.706 16.654 0.723 1.00 0.00 C ATOM 364 O GLY A 27 4.006 15.464 0.827 1.00 0.00 O ATOM 0 H GLY A 27 3.774 16.027 3.384 1.00 0.00 H new ATOM 0 HA2 GLY A 27 2.173 17.347 2.043 1.00 0.00 H new ATOM 0 HA3 GLY A 27 3.461 18.503 1.768 1.00 0.00 H new ATOM 368 N LYS A 28 3.754 17.312 -0.430 1.00 0.00 N ATOM 369 CA LYS A 28 4.174 16.662 -1.666 1.00 0.00 C ATOM 370 C LYS A 28 5.690 16.504 -1.712 1.00 0.00 C ATOM 371 O LYS A 28 6.326 16.818 -2.717 1.00 0.00 O ATOM 372 CB LYS A 28 3.698 17.469 -2.877 1.00 0.00 C ATOM 373 CG LYS A 28 2.193 17.435 -3.077 1.00 0.00 C ATOM 374 CD LYS A 28 1.730 16.088 -3.604 1.00 0.00 C ATOM 375 CE LYS A 28 2.056 15.924 -5.080 1.00 0.00 C ATOM 376 NZ LYS A 28 3.422 15.371 -5.289 1.00 0.00 N ATOM 0 H LYS A 28 3.507 18.296 -0.535 1.00 0.00 H new ATOM 0 HA LYS A 28 3.723 15.670 -1.696 1.00 0.00 H new ATOM 0 HB2 LYS A 28 4.017 18.505 -2.761 1.00 0.00 H new ATOM 0 HB3 LYS A 28 4.184 17.084 -3.773 1.00 0.00 H new ATOM 0 HG2 LYS A 28 1.695 17.647 -2.131 1.00 0.00 H new ATOM 0 HG3 LYS A 28 1.900 18.220 -3.775 1.00 0.00 H new ATOM 0 HD2 LYS A 28 2.207 15.290 -3.034 1.00 0.00 H new ATOM 0 HD3 LYS A 28 0.655 15.988 -3.455 1.00 0.00 H new ATOM 0 HE2 LYS A 28 1.322 15.264 -5.543 1.00 0.00 H new ATOM 0 HE3 LYS A 28 1.975 16.890 -5.579 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 3.384 14.610 -5.997 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 4.054 16.125 -5.625 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 3.784 14.990 -4.391 1.00 0.00 H new ATOM 390 N ASP A 29 6.261 16.015 -0.617 1.00 0.00 N ATOM 391 CA ASP A 29 7.703 15.813 -0.532 1.00 0.00 C ATOM 392 C ASP A 29 8.029 14.378 -0.129 1.00 0.00 C ATOM 393 O ASP A 29 8.414 14.113 1.009 1.00 0.00 O ATOM 394 CB ASP A 29 8.319 16.789 0.472 1.00 0.00 C ATOM 395 CG ASP A 29 8.745 18.093 -0.175 1.00 0.00 C ATOM 396 OD1 ASP A 29 9.661 18.063 -1.022 1.00 0.00 O ATOM 397 OD2 ASP A 29 8.162 19.143 0.167 1.00 0.00 O ATOM 0 H ASP A 29 5.748 15.751 0.224 1.00 0.00 H new ATOM 0 HA ASP A 29 8.129 16.001 -1.518 1.00 0.00 H new ATOM 0 HB2 ASP A 29 7.597 16.997 1.262 1.00 0.00 H new ATOM 0 HB3 ASP A 29 9.183 16.322 0.945 1.00 0.00 H new ATOM 402 N PHE A 30 7.867 13.454 -1.071 1.00 0.00 N ATOM 403 CA PHE A 30 8.142 12.045 -0.814 1.00 0.00 C ATOM 404 C PHE A 30 9.498 11.868 -0.138 1.00 0.00 C ATOM 405 O PHE A 30 9.653 11.045 0.763 1.00 0.00 O ATOM 406 CB PHE A 30 8.102 11.249 -2.120 1.00 0.00 C ATOM 407 CG PHE A 30 7.087 11.759 -3.103 1.00 0.00 C ATOM 408 CD1 PHE A 30 5.817 12.118 -2.683 1.00 0.00 C ATOM 409 CD2 PHE A 30 7.404 11.880 -4.446 1.00 0.00 C ATOM 410 CE1 PHE A 30 4.881 12.588 -3.585 1.00 0.00 C ATOM 411 CE2 PHE A 30 6.472 12.349 -5.353 1.00 0.00 C ATOM 412 CZ PHE A 30 5.209 12.704 -4.921 1.00 0.00 C ATOM 0 H PHE A 30 7.547 13.656 -2.018 1.00 0.00 H new ATOM 0 HA PHE A 30 7.371 11.668 -0.143 1.00 0.00 H new ATOM 0 HB2 PHE A 30 9.089 11.275 -2.582 1.00 0.00 H new ATOM 0 HB3 PHE A 30 7.884 10.205 -1.893 1.00 0.00 H new ATOM 0 HD1 PHE A 30 5.555 12.030 -1.639 1.00 0.00 H new ATOM 0 HD2 PHE A 30 8.391 11.605 -4.788 1.00 0.00 H new ATOM 0 HE1 PHE A 30 3.894 12.864 -3.245 1.00 0.00 H new ATOM 0 HE2 PHE A 30 6.731 12.438 -6.398 1.00 0.00 H new ATOM 0 HZ PHE A 30 4.479 13.072 -5.627 1.00 0.00 H new ATOM 422 N ASN A 31 10.479 12.650 -0.582 1.00 0.00 N ATOM 423 CA ASN A 31 11.824 12.580 -0.021 1.00 0.00 C ATOM 424 C ASN A 31 11.790 12.742 1.495 1.00 0.00 C ATOM 425 O ASN A 31 12.272 11.882 2.233 1.00 0.00 O ATOM 426 CB ASN A 31 12.713 13.658 -0.642 1.00 0.00 C ATOM 427 CG ASN A 31 14.092 13.703 -0.012 1.00 0.00 C ATOM 428 OD1 ASN A 31 14.243 14.078 1.151 1.00 0.00 O ATOM 429 ND2 ASN A 31 15.106 13.321 -0.780 1.00 0.00 N ATOM 0 H ASN A 31 10.367 13.338 -1.327 1.00 0.00 H new ATOM 0 HA ASN A 31 12.238 11.599 -0.253 1.00 0.00 H new ATOM 0 HB2 ASN A 31 12.811 13.473 -1.712 1.00 0.00 H new ATOM 0 HB3 ASN A 31 12.233 14.630 -0.530 1.00 0.00 H new ATOM 0 HD21 ASN A 31 16.057 13.331 -0.411 1.00 0.00 H new ATOM 0 HD22 ASN A 31 14.934 13.018 -1.739 1.00 0.00 H new ATOM 436 N ASP A 32 11.217 13.849 1.953 1.00 0.00 N ATOM 437 CA ASP A 32 11.119 14.124 3.383 1.00 0.00 C ATOM 438 C ASP A 32 10.529 12.930 4.127 1.00 0.00 C ATOM 439 O ASP A 32 11.107 12.445 5.099 1.00 0.00 O ATOM 440 CB ASP A 32 10.262 15.367 3.626 1.00 0.00 C ATOM 441 CG ASP A 32 10.658 16.106 4.890 1.00 0.00 C ATOM 442 OD1 ASP A 32 11.137 15.446 5.836 1.00 0.00 O ATOM 443 OD2 ASP A 32 10.490 17.342 4.933 1.00 0.00 O ATOM 0 H ASP A 32 10.813 14.571 1.356 1.00 0.00 H new ATOM 0 HA ASP A 32 12.124 14.305 3.764 1.00 0.00 H new ATOM 0 HB2 ASP A 32 10.352 16.039 2.773 1.00 0.00 H new ATOM 0 HB3 ASP A 32 9.214 15.075 3.693 1.00 0.00 H new ATOM 448 N ILE A 33 9.375 12.462 3.663 1.00 0.00 N ATOM 449 CA ILE A 33 8.708 11.325 4.283 1.00 0.00 C ATOM 450 C ILE A 33 9.602 10.089 4.273 1.00 0.00 C ATOM 451 O ILE A 33 10.063 9.635 5.320 1.00 0.00 O ATOM 452 CB ILE A 33 7.383 10.992 3.573 1.00 0.00 C ATOM 453 CG1 ILE A 33 6.475 12.223 3.537 1.00 0.00 C ATOM 454 CG2 ILE A 33 6.684 9.833 4.268 1.00 0.00 C ATOM 455 CD1 ILE A 33 5.551 12.258 2.340 1.00 0.00 C ATOM 0 H ILE A 33 8.883 12.853 2.860 1.00 0.00 H new ATOM 0 HA ILE A 33 8.496 11.609 5.314 1.00 0.00 H new ATOM 0 HB ILE A 33 7.603 10.695 2.548 1.00 0.00 H new ATOM 0 HG12 ILE A 33 5.877 12.250 4.448 1.00 0.00 H new ATOM 0 HG13 ILE A 33 7.093 13.121 3.535 1.00 0.00 H new ATOM 0 HG21 ILE A 33 5.749 9.611 3.753 1.00 0.00 H new ATOM 0 HG22 ILE A 33 7.328 8.954 4.246 1.00 0.00 H new ATOM 0 HG23 ILE A 33 6.473 10.103 5.303 1.00 0.00 H new ATOM 0 HD11 ILE A 33 4.937 13.158 2.380 1.00 0.00 H new ATOM 0 HD12 ILE A 33 6.142 12.263 1.424 1.00 0.00 H new ATOM 0 HD13 ILE A 33 4.907 11.379 2.352 1.00 0.00 H new ATOM 467 N ARG A 34 9.844 9.551 3.082 1.00 0.00 N ATOM 468 CA ARG A 34 10.683 8.368 2.934 1.00 0.00 C ATOM 469 C ARG A 34 11.951 8.494 3.774 1.00 0.00 C ATOM 470 O ARG A 34 12.580 7.492 4.116 1.00 0.00 O ATOM 471 CB ARG A 34 11.052 8.159 1.463 1.00 0.00 C ATOM 472 CG ARG A 34 12.204 7.190 1.257 1.00 0.00 C ATOM 473 CD ARG A 34 12.740 7.257 -0.164 1.00 0.00 C ATOM 474 NE ARG A 34 13.520 6.072 -0.512 1.00 0.00 N ATOM 475 CZ ARG A 34 14.810 5.930 -0.223 1.00 0.00 C ATOM 476 NH1 ARG A 34 15.459 6.895 0.416 1.00 0.00 N ATOM 477 NH2 ARG A 34 15.451 4.822 -0.571 1.00 0.00 N ATOM 0 H ARG A 34 9.471 9.916 2.206 1.00 0.00 H new ATOM 0 HA ARG A 34 10.118 7.505 3.286 1.00 0.00 H new ATOM 0 HB2 ARG A 34 10.178 7.790 0.927 1.00 0.00 H new ATOM 0 HB3 ARG A 34 11.314 9.121 1.023 1.00 0.00 H new ATOM 0 HG2 ARG A 34 13.004 7.420 1.960 1.00 0.00 H new ATOM 0 HG3 ARG A 34 11.871 6.175 1.474 1.00 0.00 H new ATOM 0 HD2 ARG A 34 11.908 7.361 -0.861 1.00 0.00 H new ATOM 0 HD3 ARG A 34 13.362 8.145 -0.275 1.00 0.00 H new ATOM 0 HE ARG A 34 13.049 5.312 -1.003 1.00 0.00 H new ATOM 0 HH11 ARG A 34 14.968 7.747 0.686 1.00 0.00 H new ATOM 0 HH12 ARG A 34 16.449 6.784 0.637 1.00 0.00 H new ATOM 0 HH21 ARG A 34 14.954 4.078 -1.061 1.00 0.00 H new ATOM 0 HH22 ARG A 34 16.441 4.714 -0.349 1.00 0.00 H new ATOM 491 N GLN A 35 12.318 9.727 4.103 1.00 0.00 N ATOM 492 CA GLN A 35 13.510 9.982 4.902 1.00 0.00 C ATOM 493 C GLN A 35 13.350 9.423 6.313 1.00 0.00 C ATOM 494 O GLN A 35 14.075 8.513 6.716 1.00 0.00 O ATOM 495 CB GLN A 35 13.797 11.483 4.965 1.00 0.00 C ATOM 496 CG GLN A 35 15.239 11.812 5.318 1.00 0.00 C ATOM 497 CD GLN A 35 15.566 13.280 5.124 1.00 0.00 C ATOM 498 OE1 GLN A 35 15.731 13.747 3.997 1.00 0.00 O ATOM 499 NE2 GLN A 35 15.662 14.016 6.225 1.00 0.00 N ATOM 0 H GLN A 35 11.807 10.566 3.829 1.00 0.00 H new ATOM 0 HA GLN A 35 14.351 9.479 4.424 1.00 0.00 H new ATOM 0 HB2 GLN A 35 13.556 11.931 4.001 1.00 0.00 H new ATOM 0 HB3 GLN A 35 13.138 11.940 5.703 1.00 0.00 H new ATOM 0 HG2 GLN A 35 15.427 11.536 6.355 1.00 0.00 H new ATOM 0 HG3 GLN A 35 15.907 11.210 4.701 1.00 0.00 H new ATOM 0 HE21 GLN A 35 15.517 13.587 7.139 1.00 0.00 H new ATOM 0 HE22 GLN A 35 15.880 15.010 6.157 1.00 0.00 H new ATOM 508 N ASP A 36 12.398 9.975 7.056 1.00 0.00 N ATOM 509 CA ASP A 36 12.142 9.531 8.422 1.00 0.00 C ATOM 510 C ASP A 36 10.860 8.707 8.494 1.00 0.00 C ATOM 511 O ASP A 36 10.874 7.554 8.927 1.00 0.00 O ATOM 512 CB ASP A 36 12.043 10.733 9.362 1.00 0.00 C ATOM 513 CG ASP A 36 13.396 11.159 9.899 1.00 0.00 C ATOM 514 OD1 ASP A 36 14.376 11.132 9.126 1.00 0.00 O ATOM 515 OD2 ASP A 36 13.474 11.519 11.093 1.00 0.00 O ATOM 0 H ASP A 36 11.791 10.730 6.737 1.00 0.00 H new ATOM 0 HA ASP A 36 12.975 8.902 8.735 1.00 0.00 H new ATOM 0 HB2 ASP A 36 11.586 11.569 8.832 1.00 0.00 H new ATOM 0 HB3 ASP A 36 11.386 10.486 10.196 1.00 0.00 H new ATOM 520 N PHE A 37 9.752 9.307 8.070 1.00 0.00 N ATOM 521 CA PHE A 37 8.461 8.629 8.089 1.00 0.00 C ATOM 522 C PHE A 37 8.620 7.146 7.770 1.00 0.00 C ATOM 523 O PHE A 37 8.361 6.287 8.614 1.00 0.00 O ATOM 524 CB PHE A 37 7.506 9.279 7.085 1.00 0.00 C ATOM 525 CG PHE A 37 6.698 10.402 7.666 1.00 0.00 C ATOM 526 CD1 PHE A 37 7.322 11.483 8.268 1.00 0.00 C ATOM 527 CD2 PHE A 37 5.313 10.378 7.611 1.00 0.00 C ATOM 528 CE1 PHE A 37 6.581 12.520 8.805 1.00 0.00 C ATOM 529 CE2 PHE A 37 4.567 11.412 8.145 1.00 0.00 C ATOM 530 CZ PHE A 37 5.201 12.483 8.744 1.00 0.00 C ATOM 0 H PHE A 37 9.722 10.261 7.709 1.00 0.00 H new ATOM 0 HA PHE A 37 8.044 8.723 9.092 1.00 0.00 H new ATOM 0 HB2 PHE A 37 8.082 9.656 6.240 1.00 0.00 H new ATOM 0 HB3 PHE A 37 6.829 8.519 6.695 1.00 0.00 H new ATOM 0 HD1 PHE A 37 8.400 11.516 8.318 1.00 0.00 H new ATOM 0 HD2 PHE A 37 4.811 9.542 7.146 1.00 0.00 H new ATOM 0 HE1 PHE A 37 7.080 13.357 9.271 1.00 0.00 H new ATOM 0 HE2 PHE A 37 3.489 11.382 8.094 1.00 0.00 H new ATOM 0 HZ PHE A 37 4.619 13.290 9.164 1.00 0.00 H new ATOM 540 N LEU A 38 9.048 6.852 6.547 1.00 0.00 N ATOM 541 CA LEU A 38 9.241 5.472 6.115 1.00 0.00 C ATOM 542 C LEU A 38 10.564 5.314 5.373 1.00 0.00 C ATOM 543 O LEU A 38 10.653 5.515 4.161 1.00 0.00 O ATOM 544 CB LEU A 38 8.084 5.030 5.218 1.00 0.00 C ATOM 545 CG LEU A 38 6.684 5.149 5.820 1.00 0.00 C ATOM 546 CD1 LEU A 38 5.651 5.385 4.729 1.00 0.00 C ATOM 547 CD2 LEU A 38 6.341 3.900 6.620 1.00 0.00 C ATOM 0 H LEU A 38 9.268 7.551 5.837 1.00 0.00 H new ATOM 0 HA LEU A 38 9.265 4.840 7.003 1.00 0.00 H new ATOM 0 HB2 LEU A 38 8.115 5.620 4.302 1.00 0.00 H new ATOM 0 HB3 LEU A 38 8.248 3.991 4.933 1.00 0.00 H new ATOM 0 HG LEU A 38 6.671 6.005 6.495 1.00 0.00 H new ATOM 0 HD11 LEU A 38 4.661 5.467 5.177 1.00 0.00 H new ATOM 0 HD12 LEU A 38 5.887 6.307 4.198 1.00 0.00 H new ATOM 0 HD13 LEU A 38 5.664 4.550 4.029 1.00 0.00 H new ATOM 0 HD21 LEU A 38 5.341 4.001 7.042 1.00 0.00 H new ATOM 0 HD22 LEU A 38 6.372 3.029 5.966 1.00 0.00 H new ATOM 0 HD23 LEU A 38 7.064 3.774 7.426 1.00 0.00 H new ATOM 559 N PRO A 39 11.619 4.945 6.115 1.00 0.00 N ATOM 560 CA PRO A 39 12.956 4.749 5.549 1.00 0.00 C ATOM 561 C PRO A 39 13.032 3.518 4.651 1.00 0.00 C ATOM 562 O PRO A 39 13.869 3.444 3.752 1.00 0.00 O ATOM 563 CB PRO A 39 13.842 4.566 6.783 1.00 0.00 C ATOM 564 CG PRO A 39 12.922 4.053 7.836 1.00 0.00 C ATOM 565 CD PRO A 39 11.587 4.689 7.565 1.00 0.00 C ATOM 0 HA PRO A 39 13.254 5.583 4.913 1.00 0.00 H new ATOM 0 HB2 PRO A 39 14.652 3.863 6.588 1.00 0.00 H new ATOM 0 HB3 PRO A 39 14.302 5.507 7.083 1.00 0.00 H new ATOM 0 HG2 PRO A 39 12.852 2.966 7.797 1.00 0.00 H new ATOM 0 HG3 PRO A 39 13.284 4.313 8.831 1.00 0.00 H new ATOM 0 HD2 PRO A 39 10.764 4.028 7.838 1.00 0.00 H new ATOM 0 HD3 PRO A 39 11.458 5.610 8.133 1.00 0.00 H new ATOM 573 N TRP A 40 12.151 2.555 4.902 1.00 0.00 N ATOM 574 CA TRP A 40 12.118 1.327 4.116 1.00 0.00 C ATOM 575 C TRP A 40 11.342 1.531 2.819 1.00 0.00 C ATOM 576 O TRP A 40 11.740 1.042 1.762 1.00 0.00 O ATOM 577 CB TRP A 40 11.489 0.195 4.928 1.00 0.00 C ATOM 578 CG TRP A 40 10.166 0.559 5.530 1.00 0.00 C ATOM 579 CD1 TRP A 40 8.942 0.471 4.933 1.00 0.00 C ATOM 580 CD2 TRP A 40 9.936 1.072 6.847 1.00 0.00 C ATOM 581 NE1 TRP A 40 7.964 0.898 5.799 1.00 0.00 N ATOM 582 CE2 TRP A 40 8.548 1.271 6.981 1.00 0.00 C ATOM 583 CE3 TRP A 40 10.767 1.378 7.928 1.00 0.00 C ATOM 584 CZ2 TRP A 40 7.975 1.764 8.150 1.00 0.00 C ATOM 585 CZ3 TRP A 40 10.198 1.869 9.088 1.00 0.00 C ATOM 586 CH2 TRP A 40 8.813 2.057 9.192 1.00 0.00 C ATOM 0 H TRP A 40 11.451 2.601 5.643 1.00 0.00 H new ATOM 0 HA TRP A 40 13.144 1.058 3.865 1.00 0.00 H new ATOM 0 HB2 TRP A 40 11.360 -0.675 4.285 1.00 0.00 H new ATOM 0 HB3 TRP A 40 12.175 -0.096 5.724 1.00 0.00 H new ATOM 0 HD1 TRP A 40 8.767 0.118 3.927 1.00 0.00 H new ATOM 0 HE1 TRP A 40 6.965 0.932 5.595 1.00 0.00 H new ATOM 0 HE3 TRP A 40 11.835 1.233 7.858 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 6.908 1.910 8.232 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 10.831 2.112 9.928 1.00 0.00 H new ATOM 0 HH2 TRP A 40 8.399 2.441 10.113 1.00 0.00 H new ATOM 597 N LYS A 41 10.233 2.258 2.906 1.00 0.00 N ATOM 598 CA LYS A 41 9.402 2.529 1.740 1.00 0.00 C ATOM 599 C LYS A 41 10.184 3.294 0.679 1.00 0.00 C ATOM 600 O LYS A 41 10.795 4.324 0.967 1.00 0.00 O ATOM 601 CB LYS A 41 8.160 3.325 2.146 1.00 0.00 C ATOM 602 CG LYS A 41 7.112 2.494 2.866 1.00 0.00 C ATOM 603 CD LYS A 41 6.316 1.639 1.893 1.00 0.00 C ATOM 604 CE LYS A 41 5.329 0.739 2.622 1.00 0.00 C ATOM 605 NZ LYS A 41 4.167 1.504 3.152 1.00 0.00 N ATOM 0 H LYS A 41 9.889 2.670 3.773 1.00 0.00 H new ATOM 0 HA LYS A 41 9.092 1.573 1.318 1.00 0.00 H new ATOM 0 HB2 LYS A 41 8.463 4.150 2.791 1.00 0.00 H new ATOM 0 HB3 LYS A 41 7.713 3.764 1.254 1.00 0.00 H new ATOM 0 HG2 LYS A 41 7.597 1.853 3.603 1.00 0.00 H new ATOM 0 HG3 LYS A 41 6.436 3.152 3.412 1.00 0.00 H new ATOM 0 HD2 LYS A 41 5.778 2.283 1.197 1.00 0.00 H new ATOM 0 HD3 LYS A 41 6.998 1.029 1.301 1.00 0.00 H new ATOM 0 HE2 LYS A 41 4.974 -0.036 1.943 1.00 0.00 H new ATOM 0 HE3 LYS A 41 5.837 0.234 3.444 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 3.365 0.859 3.300 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 4.426 1.947 4.056 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 3.897 2.241 2.470 1.00 0.00 H new ATOM 619 N SER A 42 10.162 2.786 -0.549 1.00 0.00 N ATOM 620 CA SER A 42 10.872 3.422 -1.652 1.00 0.00 C ATOM 621 C SER A 42 10.382 4.851 -1.863 1.00 0.00 C ATOM 622 O SER A 42 9.564 5.360 -1.093 1.00 0.00 O ATOM 623 CB SER A 42 10.689 2.614 -2.938 1.00 0.00 C ATOM 624 OG SER A 42 9.550 3.052 -3.659 1.00 0.00 O ATOM 0 H SER A 42 9.660 1.936 -0.805 1.00 0.00 H new ATOM 0 HA SER A 42 11.932 3.454 -1.398 1.00 0.00 H new ATOM 0 HB2 SER A 42 11.578 2.712 -3.562 1.00 0.00 H new ATOM 0 HB3 SER A 42 10.585 1.557 -2.695 1.00 0.00 H new ATOM 0 HG SER A 42 9.545 2.636 -4.546 1.00 0.00 H new ATOM 630 N LEU A 43 10.885 5.495 -2.910 1.00 0.00 N ATOM 631 CA LEU A 43 10.499 6.866 -3.224 1.00 0.00 C ATOM 632 C LEU A 43 9.184 6.898 -3.995 1.00 0.00 C ATOM 633 O LEU A 43 8.233 7.573 -3.596 1.00 0.00 O ATOM 634 CB LEU A 43 11.598 7.553 -4.038 1.00 0.00 C ATOM 635 CG LEU A 43 11.498 9.075 -4.151 1.00 0.00 C ATOM 636 CD1 LEU A 43 10.210 9.474 -4.854 1.00 0.00 C ATOM 637 CD2 LEU A 43 11.578 9.718 -2.775 1.00 0.00 C ATOM 0 H LEU A 43 11.562 5.089 -3.556 1.00 0.00 H new ATOM 0 HA LEU A 43 10.362 7.403 -2.285 1.00 0.00 H new ATOM 0 HB2 LEU A 43 12.561 7.304 -3.593 1.00 0.00 H new ATOM 0 HB3 LEU A 43 11.594 7.133 -5.044 1.00 0.00 H new ATOM 0 HG LEU A 43 12.338 9.432 -4.746 1.00 0.00 H new ATOM 0 HD11 LEU A 43 10.156 10.560 -4.925 1.00 0.00 H new ATOM 0 HD12 LEU A 43 10.193 9.043 -5.855 1.00 0.00 H new ATOM 0 HD13 LEU A 43 9.356 9.105 -4.286 1.00 0.00 H new ATOM 0 HD21 LEU A 43 11.505 10.801 -2.875 1.00 0.00 H new ATOM 0 HD22 LEU A 43 10.758 9.355 -2.155 1.00 0.00 H new ATOM 0 HD23 LEU A 43 12.528 9.460 -2.307 1.00 0.00 H new ATOM 649 N THR A 44 9.133 6.163 -5.102 1.00 0.00 N ATOM 650 CA THR A 44 7.934 6.107 -5.928 1.00 0.00 C ATOM 651 C THR A 44 6.801 5.388 -5.205 1.00 0.00 C ATOM 652 O THR A 44 5.673 5.879 -5.157 1.00 0.00 O ATOM 653 CB THR A 44 8.207 5.394 -7.266 1.00 0.00 C ATOM 654 OG1 THR A 44 9.518 5.724 -7.739 1.00 0.00 O ATOM 655 CG2 THR A 44 7.173 5.787 -8.310 1.00 0.00 C ATOM 0 H THR A 44 9.909 5.598 -5.447 1.00 0.00 H new ATOM 0 HA THR A 44 7.639 7.137 -6.127 1.00 0.00 H new ATOM 0 HB THR A 44 8.141 4.319 -7.099 1.00 0.00 H new ATOM 0 HG1 THR A 44 9.684 5.265 -8.589 1.00 0.00 H new ATOM 0 HG21 THR A 44 7.387 5.271 -9.246 1.00 0.00 H new ATOM 0 HG22 THR A 44 6.179 5.508 -7.961 1.00 0.00 H new ATOM 0 HG23 THR A 44 7.211 6.864 -8.473 1.00 0.00 H new ATOM 663 N SER A 45 7.109 4.224 -4.641 1.00 0.00 N ATOM 664 CA SER A 45 6.114 3.437 -3.922 1.00 0.00 C ATOM 665 C SER A 45 5.169 4.340 -3.137 1.00 0.00 C ATOM 666 O SER A 45 3.954 4.302 -3.329 1.00 0.00 O ATOM 667 CB SER A 45 6.801 2.452 -2.975 1.00 0.00 C ATOM 668 OG SER A 45 5.883 1.487 -2.489 1.00 0.00 O ATOM 0 H SER A 45 8.039 3.806 -4.668 1.00 0.00 H new ATOM 0 HA SER A 45 5.530 2.880 -4.654 1.00 0.00 H new ATOM 0 HB2 SER A 45 7.618 1.952 -3.495 1.00 0.00 H new ATOM 0 HB3 SER A 45 7.241 2.994 -2.138 1.00 0.00 H new ATOM 0 HG SER A 45 6.347 0.868 -1.887 1.00 0.00 H new ATOM 674 N ILE A 46 5.737 5.154 -2.253 1.00 0.00 N ATOM 675 CA ILE A 46 4.947 6.068 -1.439 1.00 0.00 C ATOM 676 C ILE A 46 4.007 6.902 -2.303 1.00 0.00 C ATOM 677 O ILE A 46 2.870 7.172 -1.918 1.00 0.00 O ATOM 678 CB ILE A 46 5.846 7.014 -0.619 1.00 0.00 C ATOM 679 CG1 ILE A 46 6.647 6.221 0.415 1.00 0.00 C ATOM 680 CG2 ILE A 46 5.007 8.086 0.060 1.00 0.00 C ATOM 681 CD1 ILE A 46 7.982 6.848 0.756 1.00 0.00 C ATOM 0 H ILE A 46 6.742 5.199 -2.083 1.00 0.00 H new ATOM 0 HA ILE A 46 4.361 5.454 -0.756 1.00 0.00 H new ATOM 0 HB ILE A 46 6.546 7.504 -1.295 1.00 0.00 H new ATOM 0 HG12 ILE A 46 6.056 6.126 1.326 1.00 0.00 H new ATOM 0 HG13 ILE A 46 6.814 5.212 0.037 1.00 0.00 H new ATOM 0 HG21 ILE A 46 5.656 8.746 0.635 1.00 0.00 H new ATOM 0 HG22 ILE A 46 4.477 8.666 -0.695 1.00 0.00 H new ATOM 0 HG23 ILE A 46 4.286 7.615 0.728 1.00 0.00 H new ATOM 0 HD11 ILE A 46 8.495 6.232 1.495 1.00 0.00 H new ATOM 0 HD12 ILE A 46 8.592 6.918 -0.145 1.00 0.00 H new ATOM 0 HD13 ILE A 46 7.822 7.846 1.164 1.00 0.00 H new ATOM 693 N ILE A 47 4.490 7.304 -3.474 1.00 0.00 N ATOM 694 CA ILE A 47 3.691 8.104 -4.395 1.00 0.00 C ATOM 695 C ILE A 47 2.475 7.327 -4.885 1.00 0.00 C ATOM 696 O ILE A 47 1.338 7.769 -4.722 1.00 0.00 O ATOM 697 CB ILE A 47 4.521 8.558 -5.610 1.00 0.00 C ATOM 698 CG1 ILE A 47 5.740 9.362 -5.152 1.00 0.00 C ATOM 699 CG2 ILE A 47 3.662 9.380 -6.560 1.00 0.00 C ATOM 700 CD1 ILE A 47 6.758 9.592 -6.247 1.00 0.00 C ATOM 0 H ILE A 47 5.430 7.089 -3.807 1.00 0.00 H new ATOM 0 HA ILE A 47 3.358 8.983 -3.843 1.00 0.00 H new ATOM 0 HB ILE A 47 4.873 7.674 -6.142 1.00 0.00 H new ATOM 0 HG12 ILE A 47 5.406 10.326 -4.769 1.00 0.00 H new ATOM 0 HG13 ILE A 47 6.220 8.839 -4.325 1.00 0.00 H new ATOM 0 HG21 ILE A 47 4.262 9.694 -7.414 1.00 0.00 H new ATOM 0 HG22 ILE A 47 2.824 8.776 -6.908 1.00 0.00 H new ATOM 0 HG23 ILE A 47 3.284 10.260 -6.039 1.00 0.00 H new ATOM 0 HD11 ILE A 47 7.594 10.168 -5.851 1.00 0.00 H new ATOM 0 HD12 ILE A 47 7.120 8.632 -6.614 1.00 0.00 H new ATOM 0 HD13 ILE A 47 6.294 10.142 -7.066 1.00 0.00 H new ATOM 712 N GLU A 48 2.722 6.167 -5.485 1.00 0.00 N ATOM 713 CA GLU A 48 1.646 5.328 -5.998 1.00 0.00 C ATOM 714 C GLU A 48 0.427 5.387 -5.083 1.00 0.00 C ATOM 715 O GLU A 48 -0.687 5.661 -5.531 1.00 0.00 O ATOM 716 CB GLU A 48 2.121 3.881 -6.139 1.00 0.00 C ATOM 717 CG GLU A 48 2.728 3.568 -7.498 1.00 0.00 C ATOM 718 CD GLU A 48 3.121 2.111 -7.639 1.00 0.00 C ATOM 719 OE1 GLU A 48 4.012 1.661 -6.888 1.00 0.00 O ATOM 720 OE2 GLU A 48 2.538 1.420 -8.501 1.00 0.00 O ATOM 0 H GLU A 48 3.658 5.787 -5.628 1.00 0.00 H new ATOM 0 HA GLU A 48 1.361 5.707 -6.980 1.00 0.00 H new ATOM 0 HB2 GLU A 48 2.859 3.673 -5.364 1.00 0.00 H new ATOM 0 HB3 GLU A 48 1.278 3.212 -5.964 1.00 0.00 H new ATOM 0 HG2 GLU A 48 2.013 3.825 -8.279 1.00 0.00 H new ATOM 0 HG3 GLU A 48 3.607 4.194 -7.652 1.00 0.00 H new ATOM 727 N TYR A 49 0.645 5.128 -3.799 1.00 0.00 N ATOM 728 CA TYR A 49 -0.436 5.150 -2.820 1.00 0.00 C ATOM 729 C TYR A 49 -1.311 6.387 -3.000 1.00 0.00 C ATOM 730 O TYR A 49 -2.539 6.303 -2.967 1.00 0.00 O ATOM 731 CB TYR A 49 0.132 5.117 -1.400 1.00 0.00 C ATOM 732 CG TYR A 49 -0.918 5.273 -0.324 1.00 0.00 C ATOM 733 CD1 TYR A 49 -1.572 6.483 -0.134 1.00 0.00 C ATOM 734 CD2 TYR A 49 -1.255 4.210 0.505 1.00 0.00 C ATOM 735 CE1 TYR A 49 -2.532 6.631 0.848 1.00 0.00 C ATOM 736 CE2 TYR A 49 -2.214 4.347 1.489 1.00 0.00 C ATOM 737 CZ TYR A 49 -2.849 5.560 1.657 1.00 0.00 C ATOM 738 OH TYR A 49 -3.805 5.702 2.638 1.00 0.00 O ATOM 0 H TYR A 49 1.560 4.900 -3.411 1.00 0.00 H new ATOM 0 HA TYR A 49 -1.052 4.265 -2.979 1.00 0.00 H new ATOM 0 HB2 TYR A 49 0.657 4.174 -1.250 1.00 0.00 H new ATOM 0 HB3 TYR A 49 0.870 5.913 -1.294 1.00 0.00 H new ATOM 0 HD1 TYR A 49 -1.326 7.324 -0.766 1.00 0.00 H new ATOM 0 HD2 TYR A 49 -0.758 3.260 0.377 1.00 0.00 H new ATOM 0 HE1 TYR A 49 -3.031 7.579 0.981 1.00 0.00 H new ATOM 0 HE2 TYR A 49 -2.465 3.510 2.123 1.00 0.00 H new ATOM 0 HH TYR A 49 -4.253 4.843 2.785 1.00 0.00 H new ATOM 748 N TYR A 50 -0.669 7.534 -3.193 1.00 0.00 N ATOM 749 CA TYR A 50 -1.387 8.789 -3.377 1.00 0.00 C ATOM 750 C TYR A 50 -2.510 8.630 -4.398 1.00 0.00 C ATOM 751 O TYR A 50 -3.626 9.107 -4.189 1.00 0.00 O ATOM 752 CB TYR A 50 -0.424 9.889 -3.830 1.00 0.00 C ATOM 753 CG TYR A 50 -1.105 11.209 -4.117 1.00 0.00 C ATOM 754 CD1 TYR A 50 -1.465 12.066 -3.086 1.00 0.00 C ATOM 755 CD2 TYR A 50 -1.389 11.596 -5.421 1.00 0.00 C ATOM 756 CE1 TYR A 50 -2.089 13.272 -3.343 1.00 0.00 C ATOM 757 CE2 TYR A 50 -2.011 12.800 -5.689 1.00 0.00 C ATOM 758 CZ TYR A 50 -2.359 13.635 -4.647 1.00 0.00 C ATOM 759 OH TYR A 50 -2.978 14.835 -4.910 1.00 0.00 O ATOM 0 H TYR A 50 0.347 7.620 -3.226 1.00 0.00 H new ATOM 0 HA TYR A 50 -1.827 9.070 -2.420 1.00 0.00 H new ATOM 0 HB2 TYR A 50 0.331 10.039 -3.059 1.00 0.00 H new ATOM 0 HB3 TYR A 50 0.098 9.556 -4.727 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -1.254 11.785 -2.065 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -1.119 10.944 -6.239 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -2.364 13.926 -2.529 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -2.224 13.086 -6.708 1.00 0.00 H new ATOM 0 HH TYR A 50 -3.094 14.938 -5.878 1.00 0.00 H new