USER MOD reduce.3.24.130724 H: found=0, std=0, add=305, rem=0, adj=10 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 Single : A 12 SER OG : rot 180:sc= -0.0817 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+ -162:sc= -0.0308 (180deg=-0.254) USER MOD Single : A 26 TYR OH : rot -88:sc= 0.652 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 ASN : amide:sc= 0 X(o=0,f=-0.14) USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot 180:sc= 0.0142 USER MOD Single : A 45 SER OG : rot 49:sc= -0.852 USER MOD Single : A 49 TYR OH : rot 165:sc= 0 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 137 N SER A 12 0.723 -1.854 5.098 1.00 0.00 N ATOM 138 CA SER A 12 -0.080 -2.317 6.223 1.00 0.00 C ATOM 139 C SER A 12 -0.956 -1.191 6.764 1.00 0.00 C ATOM 140 O SER A 12 -0.794 -0.030 6.393 1.00 0.00 O ATOM 141 CB SER A 12 0.824 -2.854 7.334 1.00 0.00 C ATOM 142 OG SER A 12 0.066 -3.509 8.337 1.00 0.00 O ATOM 0 HA SER A 12 -0.727 -3.120 5.871 1.00 0.00 H new ATOM 0 HB2 SER A 12 1.551 -3.548 6.912 1.00 0.00 H new ATOM 0 HB3 SER A 12 1.387 -2.033 7.778 1.00 0.00 H new ATOM 0 HG SER A 12 0.667 -3.845 9.034 1.00 0.00 H new ATOM 148 N ALA A 13 -1.888 -1.546 7.644 1.00 0.00 N ATOM 149 CA ALA A 13 -2.790 -0.567 8.238 1.00 0.00 C ATOM 150 C ALA A 13 -2.016 0.616 8.808 1.00 0.00 C ATOM 151 O ALA A 13 -2.278 1.767 8.458 1.00 0.00 O ATOM 152 CB ALA A 13 -3.636 -1.219 9.322 1.00 0.00 C ATOM 0 H ALA A 13 -2.037 -2.504 7.961 1.00 0.00 H new ATOM 0 HA ALA A 13 -3.449 -0.193 7.454 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -4.305 -0.477 9.757 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -4.224 -2.027 8.888 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -2.985 -1.621 10.099 1.00 0.00 H new ATOM 158 N SER A 14 -1.062 0.327 9.687 1.00 0.00 N ATOM 159 CA SER A 14 -0.254 1.368 10.309 1.00 0.00 C ATOM 160 C SER A 14 0.431 2.228 9.252 1.00 0.00 C ATOM 161 O SER A 14 0.284 3.450 9.240 1.00 0.00 O ATOM 162 CB SER A 14 0.794 0.746 11.234 1.00 0.00 C ATOM 163 OG SER A 14 1.185 1.656 12.247 1.00 0.00 O ATOM 0 H SER A 14 -0.830 -0.621 9.984 1.00 0.00 H new ATOM 0 HA SER A 14 -0.916 2.004 10.897 1.00 0.00 H new ATOM 0 HB2 SER A 14 0.391 -0.158 11.689 1.00 0.00 H new ATOM 0 HB3 SER A 14 1.666 0.448 10.652 1.00 0.00 H new ATOM 0 HG SER A 14 1.854 1.234 12.826 1.00 0.00 H new ATOM 169 N GLU A 15 1.180 1.580 8.365 1.00 0.00 N ATOM 170 CA GLU A 15 1.889 2.286 7.304 1.00 0.00 C ATOM 171 C GLU A 15 0.943 3.206 6.537 1.00 0.00 C ATOM 172 O GLU A 15 1.284 4.348 6.233 1.00 0.00 O ATOM 173 CB GLU A 15 2.538 1.288 6.343 1.00 0.00 C ATOM 174 CG GLU A 15 3.805 0.651 6.892 1.00 0.00 C ATOM 175 CD GLU A 15 3.519 -0.520 7.810 1.00 0.00 C ATOM 176 OE1 GLU A 15 2.974 -0.293 8.910 1.00 0.00 O ATOM 177 OE2 GLU A 15 3.839 -1.665 7.429 1.00 0.00 O ATOM 0 H GLU A 15 1.311 0.569 8.360 1.00 0.00 H new ATOM 0 HA GLU A 15 2.667 2.895 7.764 1.00 0.00 H new ATOM 0 HB2 GLU A 15 1.819 0.503 6.107 1.00 0.00 H new ATOM 0 HB3 GLU A 15 2.773 1.797 5.408 1.00 0.00 H new ATOM 0 HG2 GLU A 15 4.426 0.314 6.062 1.00 0.00 H new ATOM 0 HG3 GLU A 15 4.379 1.402 7.435 1.00 0.00 H new ATOM 184 N ALA A 16 -0.244 2.697 6.226 1.00 0.00 N ATOM 185 CA ALA A 16 -1.239 3.473 5.496 1.00 0.00 C ATOM 186 C ALA A 16 -1.486 4.820 6.166 1.00 0.00 C ATOM 187 O ALA A 16 -1.342 5.871 5.540 1.00 0.00 O ATOM 188 CB ALA A 16 -2.540 2.691 5.385 1.00 0.00 C ATOM 0 H ALA A 16 -0.540 1.751 6.468 1.00 0.00 H new ATOM 0 HA ALA A 16 -0.853 3.661 4.494 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -3.274 3.282 4.838 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -2.359 1.756 4.855 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -2.920 2.474 6.383 1.00 0.00 H new ATOM 194 N CYS A 17 -1.859 4.782 7.440 1.00 0.00 N ATOM 195 CA CYS A 17 -2.127 6.001 8.196 1.00 0.00 C ATOM 196 C CYS A 17 -0.921 6.935 8.166 1.00 0.00 C ATOM 197 O CYS A 17 -1.057 8.134 7.919 1.00 0.00 O ATOM 198 CB CYS A 17 -2.489 5.661 9.642 1.00 0.00 C ATOM 199 SG CYS A 17 -4.242 5.301 9.900 1.00 0.00 S ATOM 0 H CYS A 17 -1.983 3.920 7.972 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.970 6.510 7.729 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -1.902 4.799 9.959 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.202 6.495 10.283 1.00 0.00 H new ATOM 0 HG CYS A 17 -4.448 5.023 11.153 1.00 0.00 H new ATOM 205 N LEU A 18 0.258 6.379 8.422 1.00 0.00 N ATOM 206 CA LEU A 18 1.488 7.162 8.426 1.00 0.00 C ATOM 207 C LEU A 18 1.592 8.020 7.170 1.00 0.00 C ATOM 208 O LEU A 18 2.092 9.144 7.212 1.00 0.00 O ATOM 209 CB LEU A 18 2.703 6.238 8.529 1.00 0.00 C ATOM 210 CG LEU A 18 3.181 5.913 9.944 1.00 0.00 C ATOM 211 CD1 LEU A 18 4.009 4.637 9.949 1.00 0.00 C ATOM 212 CD2 LEU A 18 3.983 7.073 10.518 1.00 0.00 C ATOM 0 H LEU A 18 0.388 5.389 8.629 1.00 0.00 H new ATOM 0 HA LEU A 18 1.467 7.822 9.293 1.00 0.00 H new ATOM 0 HB2 LEU A 18 2.466 5.302 8.023 1.00 0.00 H new ATOM 0 HB3 LEU A 18 3.529 6.695 7.984 1.00 0.00 H new ATOM 0 HG LEU A 18 2.305 5.756 10.574 1.00 0.00 H new ATOM 0 HD11 LEU A 18 4.340 4.422 10.965 1.00 0.00 H new ATOM 0 HD12 LEU A 18 3.403 3.809 9.582 1.00 0.00 H new ATOM 0 HD13 LEU A 18 4.878 4.765 9.303 1.00 0.00 H new ATOM 0 HD21 LEU A 18 4.315 6.823 11.526 1.00 0.00 H new ATOM 0 HD22 LEU A 18 4.851 7.263 9.887 1.00 0.00 H new ATOM 0 HD23 LEU A 18 3.358 7.965 10.553 1.00 0.00 H new ATOM 224 N PHE A 19 1.115 7.484 6.051 1.00 0.00 N ATOM 225 CA PHE A 19 1.153 8.200 4.783 1.00 0.00 C ATOM 226 C PHE A 19 0.187 9.382 4.796 1.00 0.00 C ATOM 227 O PHE A 19 0.600 10.535 4.678 1.00 0.00 O ATOM 228 CB PHE A 19 0.807 7.256 3.628 1.00 0.00 C ATOM 229 CG PHE A 19 0.777 7.934 2.289 1.00 0.00 C ATOM 230 CD1 PHE A 19 1.955 8.219 1.617 1.00 0.00 C ATOM 231 CD2 PHE A 19 -0.427 8.285 1.701 1.00 0.00 C ATOM 232 CE1 PHE A 19 1.932 8.842 0.383 1.00 0.00 C ATOM 233 CE2 PHE A 19 -0.456 8.908 0.467 1.00 0.00 C ATOM 234 CZ PHE A 19 0.725 9.187 -0.193 1.00 0.00 C ATOM 0 H PHE A 19 0.697 6.555 5.998 1.00 0.00 H new ATOM 0 HA PHE A 19 2.164 8.581 4.640 1.00 0.00 H new ATOM 0 HB2 PHE A 19 1.536 6.446 3.600 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -0.166 6.803 3.819 1.00 0.00 H new ATOM 0 HD1 PHE A 19 2.902 7.951 2.062 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -1.354 8.070 2.212 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.857 9.059 -0.130 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -1.402 9.176 0.019 1.00 0.00 H new ATOM 0 HZ PHE A 19 0.705 9.674 -1.157 1.00 0.00 H new ATOM 244 N GLU A 20 -1.100 9.084 4.940 1.00 0.00 N ATOM 245 CA GLU A 20 -2.125 10.121 4.967 1.00 0.00 C ATOM 246 C GLU A 20 -1.630 11.355 5.715 1.00 0.00 C ATOM 247 O GLU A 20 -1.725 12.476 5.216 1.00 0.00 O ATOM 248 CB GLU A 20 -3.401 9.591 5.623 1.00 0.00 C ATOM 249 CG GLU A 20 -4.313 8.841 4.666 1.00 0.00 C ATOM 250 CD GLU A 20 -5.603 8.390 5.321 1.00 0.00 C ATOM 251 OE1 GLU A 20 -6.549 9.202 5.389 1.00 0.00 O ATOM 252 OE2 GLU A 20 -5.668 7.225 5.765 1.00 0.00 O ATOM 0 H GLU A 20 -1.458 8.134 5.040 1.00 0.00 H new ATOM 0 HA GLU A 20 -2.346 10.405 3.938 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -3.129 8.929 6.445 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -3.951 10.427 6.055 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -4.547 9.482 3.816 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -3.786 7.971 4.274 1.00 0.00 H new ATOM 259 N GLU A 21 -1.102 11.139 6.917 1.00 0.00 N ATOM 260 CA GLU A 21 -0.594 12.235 7.735 1.00 0.00 C ATOM 261 C GLU A 21 0.693 12.803 7.143 1.00 0.00 C ATOM 262 O GLU A 21 0.977 13.993 7.278 1.00 0.00 O ATOM 263 CB GLU A 21 -0.342 11.757 9.167 1.00 0.00 C ATOM 264 CG GLU A 21 0.786 10.746 9.281 1.00 0.00 C ATOM 265 CD GLU A 21 0.979 10.245 10.699 1.00 0.00 C ATOM 266 OE1 GLU A 21 -0.009 10.232 11.462 1.00 0.00 O ATOM 267 OE2 GLU A 21 2.118 9.867 11.046 1.00 0.00 O ATOM 0 H GLU A 21 -1.015 10.217 7.345 1.00 0.00 H new ATOM 0 HA GLU A 21 -1.346 13.024 7.750 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -0.111 12.619 9.793 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -1.257 11.314 9.560 1.00 0.00 H new ATOM 0 HG2 GLU A 21 0.578 9.900 8.626 1.00 0.00 H new ATOM 0 HG3 GLU A 21 1.713 11.200 8.931 1.00 0.00 H new ATOM 274 N ALA A 22 1.467 11.944 6.488 1.00 0.00 N ATOM 275 CA ALA A 22 2.722 12.360 5.875 1.00 0.00 C ATOM 276 C ALA A 22 2.486 13.424 4.808 1.00 0.00 C ATOM 277 O ALA A 22 3.331 14.290 4.582 1.00 0.00 O ATOM 278 CB ALA A 22 3.440 11.161 5.276 1.00 0.00 C ATOM 0 H ALA A 22 1.247 10.955 6.368 1.00 0.00 H new ATOM 0 HA ALA A 22 3.350 12.795 6.652 1.00 0.00 H new ATOM 0 HB1 ALA A 22 4.376 11.487 4.822 1.00 0.00 H new ATOM 0 HB2 ALA A 22 3.651 10.434 6.060 1.00 0.00 H new ATOM 0 HB3 ALA A 22 2.808 10.701 4.516 1.00 0.00 H new ATOM 284 N LEU A 23 1.332 13.353 4.154 1.00 0.00 N ATOM 285 CA LEU A 23 0.983 14.310 3.110 1.00 0.00 C ATOM 286 C LEU A 23 0.411 15.590 3.712 1.00 0.00 C ATOM 287 O LEU A 23 0.469 16.655 3.099 1.00 0.00 O ATOM 288 CB LEU A 23 -0.027 13.693 2.141 1.00 0.00 C ATOM 289 CG LEU A 23 0.033 14.196 0.698 1.00 0.00 C ATOM 290 CD1 LEU A 23 1.331 13.763 0.036 1.00 0.00 C ATOM 291 CD2 LEU A 23 -1.166 13.692 -0.092 1.00 0.00 C ATOM 0 H LEU A 23 0.622 12.642 4.328 1.00 0.00 H new ATOM 0 HA LEU A 23 1.893 14.562 2.565 1.00 0.00 H new ATOM 0 HB2 LEU A 23 0.119 12.613 2.134 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.030 13.877 2.527 1.00 0.00 H new ATOM 0 HG LEU A 23 0.002 15.285 0.711 1.00 0.00 H new ATOM 0 HD11 LEU A 23 1.356 14.130 -0.990 1.00 0.00 H new ATOM 0 HD12 LEU A 23 2.176 14.173 0.589 1.00 0.00 H new ATOM 0 HD13 LEU A 23 1.393 12.675 0.034 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -1.107 14.059 -1.117 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -1.166 12.602 -0.097 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -2.084 14.053 0.371 1.00 0.00 H new ATOM 303 N GLU A 24 -0.139 15.476 4.917 1.00 0.00 N ATOM 304 CA GLU A 24 -0.720 16.625 5.603 1.00 0.00 C ATOM 305 C GLU A 24 0.343 17.378 6.398 1.00 0.00 C ATOM 306 O GLU A 24 0.270 18.597 6.553 1.00 0.00 O ATOM 307 CB GLU A 24 -1.847 16.174 6.534 1.00 0.00 C ATOM 308 CG GLU A 24 -3.047 15.596 5.803 1.00 0.00 C ATOM 309 CD GLU A 24 -4.022 14.906 6.736 1.00 0.00 C ATOM 310 OE1 GLU A 24 -4.748 15.614 7.465 1.00 0.00 O ATOM 311 OE2 GLU A 24 -4.059 13.658 6.739 1.00 0.00 O ATOM 0 H GLU A 24 -0.195 14.601 5.438 1.00 0.00 H new ATOM 0 HA GLU A 24 -1.129 17.298 4.850 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -1.458 15.426 7.225 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -2.173 17.024 7.134 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -3.563 16.395 5.271 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -2.702 14.884 5.053 1.00 0.00 H new ATOM 318 N LYS A 25 1.328 16.643 6.901 1.00 0.00 N ATOM 319 CA LYS A 25 2.407 17.239 7.680 1.00 0.00 C ATOM 320 C LYS A 25 3.505 17.776 6.768 1.00 0.00 C ATOM 321 O LYS A 25 3.761 18.980 6.731 1.00 0.00 O ATOM 322 CB LYS A 25 2.993 16.209 8.649 1.00 0.00 C ATOM 323 CG LYS A 25 4.064 16.776 9.565 1.00 0.00 C ATOM 324 CD LYS A 25 5.447 16.654 8.948 1.00 0.00 C ATOM 325 CE LYS A 25 6.454 17.545 9.658 1.00 0.00 C ATOM 326 NZ LYS A 25 6.198 18.988 9.398 1.00 0.00 N ATOM 0 H LYS A 25 1.402 15.633 6.783 1.00 0.00 H new ATOM 0 HA LYS A 25 1.993 18.071 8.249 1.00 0.00 H new ATOM 0 HB2 LYS A 25 2.188 15.796 9.257 1.00 0.00 H new ATOM 0 HB3 LYS A 25 3.416 15.384 8.077 1.00 0.00 H new ATOM 0 HG2 LYS A 25 3.849 17.824 9.773 1.00 0.00 H new ATOM 0 HG3 LYS A 25 4.043 16.251 10.520 1.00 0.00 H new ATOM 0 HD2 LYS A 25 5.779 15.617 8.998 1.00 0.00 H new ATOM 0 HD3 LYS A 25 5.401 16.924 7.893 1.00 0.00 H new ATOM 0 HE2 LYS A 25 6.413 17.356 10.731 1.00 0.00 H new ATOM 0 HE3 LYS A 25 7.461 17.290 9.328 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 7.049 19.539 9.629 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 5.960 19.123 8.395 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 5.405 19.312 9.988 1.00 0.00 H new ATOM 340 N TYR A 26 4.149 16.877 6.032 1.00 0.00 N ATOM 341 CA TYR A 26 5.220 17.261 5.121 1.00 0.00 C ATOM 342 C TYR A 26 4.653 17.853 3.833 1.00 0.00 C ATOM 343 O TYR A 26 4.936 18.999 3.486 1.00 0.00 O ATOM 344 CB TYR A 26 6.099 16.053 4.795 1.00 0.00 C ATOM 345 CG TYR A 26 7.259 15.875 5.748 1.00 0.00 C ATOM 346 CD1 TYR A 26 8.055 16.953 6.115 1.00 0.00 C ATOM 347 CD2 TYR A 26 7.559 14.628 6.284 1.00 0.00 C ATOM 348 CE1 TYR A 26 9.117 16.794 6.985 1.00 0.00 C ATOM 349 CE2 TYR A 26 8.617 14.460 7.155 1.00 0.00 C ATOM 350 CZ TYR A 26 9.393 15.546 7.503 1.00 0.00 C ATOM 351 OH TYR A 26 10.449 15.384 8.370 1.00 0.00 O ATOM 0 H TYR A 26 3.948 15.877 6.049 1.00 0.00 H new ATOM 0 HA TYR A 26 5.826 18.021 5.614 1.00 0.00 H new ATOM 0 HB2 TYR A 26 5.485 15.152 4.811 1.00 0.00 H new ATOM 0 HB3 TYR A 26 6.485 16.158 3.781 1.00 0.00 H new ATOM 0 HD1 TYR A 26 7.840 17.932 5.713 1.00 0.00 H new ATOM 0 HD2 TYR A 26 6.954 13.775 6.014 1.00 0.00 H new ATOM 0 HE1 TYR A 26 9.727 17.642 7.258 1.00 0.00 H new ATOM 0 HE2 TYR A 26 8.836 13.484 7.562 1.00 0.00 H new ATOM 0 HH TYR A 26 11.266 15.201 7.860 1.00 0.00 H new ATOM 361 N GLY A 27 3.849 17.061 3.129 1.00 0.00 N ATOM 362 CA GLY A 27 3.254 17.524 1.888 1.00 0.00 C ATOM 363 C GLY A 27 3.708 16.712 0.691 1.00 0.00 C ATOM 364 O GLY A 27 3.965 15.513 0.805 1.00 0.00 O ATOM 0 H GLY A 27 3.599 16.109 3.395 1.00 0.00 H new ATOM 0 HA2 GLY A 27 2.168 17.473 1.968 1.00 0.00 H new ATOM 0 HA3 GLY A 27 3.513 18.571 1.733 1.00 0.00 H new ATOM 368 N LYS A 28 3.804 17.365 -0.461 1.00 0.00 N ATOM 369 CA LYS A 28 4.230 16.698 -1.686 1.00 0.00 C ATOM 370 C LYS A 28 5.742 16.494 -1.698 1.00 0.00 C ATOM 371 O LYS A 28 6.409 16.780 -2.693 1.00 0.00 O ATOM 372 CB LYS A 28 3.806 17.513 -2.909 1.00 0.00 C ATOM 373 CG LYS A 28 2.430 17.147 -3.438 1.00 0.00 C ATOM 374 CD LYS A 28 2.333 17.364 -4.939 1.00 0.00 C ATOM 375 CE LYS A 28 3.079 16.284 -5.708 1.00 0.00 C ATOM 376 NZ LYS A 28 3.356 16.694 -7.112 1.00 0.00 N ATOM 0 H LYS A 28 3.592 18.357 -0.573 1.00 0.00 H new ATOM 0 HA LYS A 28 3.749 15.721 -1.723 1.00 0.00 H new ATOM 0 HB2 LYS A 28 3.817 18.572 -2.651 1.00 0.00 H new ATOM 0 HB3 LYS A 28 4.540 17.371 -3.702 1.00 0.00 H new ATOM 0 HG2 LYS A 28 2.216 16.104 -3.206 1.00 0.00 H new ATOM 0 HG3 LYS A 28 1.674 17.748 -2.933 1.00 0.00 H new ATOM 0 HD2 LYS A 28 1.285 17.369 -5.240 1.00 0.00 H new ATOM 0 HD3 LYS A 28 2.742 18.342 -5.193 1.00 0.00 H new ATOM 0 HE2 LYS A 28 4.019 16.062 -5.202 1.00 0.00 H new ATOM 0 HE3 LYS A 28 2.491 15.366 -5.707 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 3.865 15.931 -7.602 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 2.458 16.882 -7.602 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 3.938 17.556 -7.114 1.00 0.00 H new ATOM 390 N ASP A 29 6.275 15.995 -0.589 1.00 0.00 N ATOM 391 CA ASP A 29 7.707 15.748 -0.472 1.00 0.00 C ATOM 392 C ASP A 29 7.980 14.303 -0.068 1.00 0.00 C ATOM 393 O ASP A 29 8.387 14.030 1.062 1.00 0.00 O ATOM 394 CB ASP A 29 8.329 16.703 0.548 1.00 0.00 C ATOM 395 CG ASP A 29 8.780 18.008 -0.079 1.00 0.00 C ATOM 396 OD1 ASP A 29 8.182 18.415 -1.096 1.00 0.00 O ATOM 397 OD2 ASP A 29 9.731 18.620 0.449 1.00 0.00 O ATOM 0 H ASP A 29 5.736 15.753 0.243 1.00 0.00 H new ATOM 0 HA ASP A 29 8.161 15.924 -1.447 1.00 0.00 H new ATOM 0 HB2 ASP A 29 7.604 16.913 1.334 1.00 0.00 H new ATOM 0 HB3 ASP A 29 9.182 16.218 1.023 1.00 0.00 H new ATOM 402 N PHE A 30 7.750 13.381 -0.996 1.00 0.00 N ATOM 403 CA PHE A 30 7.969 11.962 -0.735 1.00 0.00 C ATOM 404 C PHE A 30 9.363 11.723 -0.162 1.00 0.00 C ATOM 405 O PHE A 30 9.572 10.801 0.625 1.00 0.00 O ATOM 406 CB PHE A 30 7.788 11.153 -2.020 1.00 0.00 C ATOM 407 CG PHE A 30 6.774 11.738 -2.961 1.00 0.00 C ATOM 408 CD1 PHE A 30 5.496 12.041 -2.521 1.00 0.00 C ATOM 409 CD2 PHE A 30 7.099 11.986 -4.285 1.00 0.00 C ATOM 410 CE1 PHE A 30 4.560 12.579 -3.384 1.00 0.00 C ATOM 411 CE2 PHE A 30 6.168 12.524 -5.152 1.00 0.00 C ATOM 412 CZ PHE A 30 4.896 12.822 -4.701 1.00 0.00 C ATOM 0 H PHE A 30 7.412 13.590 -1.935 1.00 0.00 H new ATOM 0 HA PHE A 30 7.233 11.635 -0.001 1.00 0.00 H new ATOM 0 HB2 PHE A 30 8.747 11.081 -2.532 1.00 0.00 H new ATOM 0 HB3 PHE A 30 7.488 10.138 -1.761 1.00 0.00 H new ATOM 0 HD1 PHE A 30 5.228 11.855 -1.492 1.00 0.00 H new ATOM 0 HD2 PHE A 30 8.092 11.756 -4.643 1.00 0.00 H new ATOM 0 HE1 PHE A 30 3.567 12.809 -3.028 1.00 0.00 H new ATOM 0 HE2 PHE A 30 6.434 12.712 -6.182 1.00 0.00 H new ATOM 0 HZ PHE A 30 4.167 13.244 -5.377 1.00 0.00 H new ATOM 422 N ASN A 31 10.313 12.562 -0.562 1.00 0.00 N ATOM 423 CA ASN A 31 11.688 12.442 -0.090 1.00 0.00 C ATOM 424 C ASN A 31 11.749 12.538 1.432 1.00 0.00 C ATOM 425 O ASN A 31 12.234 11.627 2.102 1.00 0.00 O ATOM 426 CB ASN A 31 12.562 13.530 -0.717 1.00 0.00 C ATOM 427 CG ASN A 31 14.006 13.093 -0.872 1.00 0.00 C ATOM 428 OD1 ASN A 31 14.376 12.476 -1.871 1.00 0.00 O ATOM 429 ND2 ASN A 31 14.829 13.411 0.119 1.00 0.00 N ATOM 0 H ASN A 31 10.156 13.332 -1.212 1.00 0.00 H new ATOM 0 HA ASN A 31 12.066 11.465 -0.391 1.00 0.00 H new ATOM 0 HB2 ASN A 31 12.159 13.798 -1.694 1.00 0.00 H new ATOM 0 HB3 ASN A 31 12.521 14.427 -0.099 1.00 0.00 H new ATOM 0 HD21 ASN A 31 15.812 13.143 0.071 1.00 0.00 H new ATOM 0 HD22 ASN A 31 14.479 13.923 0.928 1.00 0.00 H new ATOM 436 N ASP A 32 11.256 13.649 1.969 1.00 0.00 N ATOM 437 CA ASP A 32 11.254 13.865 3.411 1.00 0.00 C ATOM 438 C ASP A 32 10.620 12.683 4.137 1.00 0.00 C ATOM 439 O ASP A 32 11.197 12.138 5.078 1.00 0.00 O ATOM 440 CB ASP A 32 10.504 15.153 3.755 1.00 0.00 C ATOM 441 CG ASP A 32 11.025 15.808 5.018 1.00 0.00 C ATOM 442 OD1 ASP A 32 11.446 15.074 5.936 1.00 0.00 O ATOM 443 OD2 ASP A 32 11.013 17.055 5.088 1.00 0.00 O ATOM 0 H ASP A 32 10.853 14.414 1.427 1.00 0.00 H new ATOM 0 HA ASP A 32 12.289 13.958 3.741 1.00 0.00 H new ATOM 0 HB2 ASP A 32 10.591 15.853 2.924 1.00 0.00 H new ATOM 0 HB3 ASP A 32 9.444 14.931 3.875 1.00 0.00 H new ATOM 448 N ILE A 33 9.429 12.293 3.693 1.00 0.00 N ATOM 449 CA ILE A 33 8.718 11.176 4.301 1.00 0.00 C ATOM 450 C ILE A 33 9.591 9.925 4.344 1.00 0.00 C ATOM 451 O ILE A 33 10.048 9.512 5.410 1.00 0.00 O ATOM 452 CB ILE A 33 7.419 10.854 3.538 1.00 0.00 C ATOM 453 CG1 ILE A 33 6.538 12.101 3.441 1.00 0.00 C ATOM 454 CG2 ILE A 33 6.669 9.721 4.223 1.00 0.00 C ATOM 455 CD1 ILE A 33 5.374 11.945 2.487 1.00 0.00 C ATOM 0 H ILE A 33 8.937 12.734 2.916 1.00 0.00 H new ATOM 0 HA ILE A 33 8.469 11.478 5.318 1.00 0.00 H new ATOM 0 HB ILE A 33 7.677 10.534 2.528 1.00 0.00 H new ATOM 0 HG12 ILE A 33 6.155 12.344 4.432 1.00 0.00 H new ATOM 0 HG13 ILE A 33 7.150 12.944 3.120 1.00 0.00 H new ATOM 0 HG21 ILE A 33 5.754 9.505 3.672 1.00 0.00 H new ATOM 0 HG22 ILE A 33 7.297 8.830 4.246 1.00 0.00 H new ATOM 0 HG23 ILE A 33 6.418 10.015 5.242 1.00 0.00 H new ATOM 0 HD11 ILE A 33 4.793 12.867 2.468 1.00 0.00 H new ATOM 0 HD12 ILE A 33 5.750 11.733 1.486 1.00 0.00 H new ATOM 0 HD13 ILE A 33 4.740 11.123 2.818 1.00 0.00 H new ATOM 467 N ARG A 34 9.819 9.329 3.178 1.00 0.00 N ATOM 468 CA ARG A 34 10.638 8.126 3.084 1.00 0.00 C ATOM 469 C ARG A 34 11.903 8.261 3.926 1.00 0.00 C ATOM 470 O ARG A 34 12.513 7.264 4.310 1.00 0.00 O ATOM 471 CB ARG A 34 11.011 7.852 1.625 1.00 0.00 C ATOM 472 CG ARG A 34 12.195 6.912 1.466 1.00 0.00 C ATOM 473 CD ARG A 34 12.642 6.822 0.015 1.00 0.00 C ATOM 474 NE ARG A 34 13.269 8.058 -0.443 1.00 0.00 N ATOM 475 CZ ARG A 34 14.530 8.383 -0.183 1.00 0.00 C ATOM 476 NH1 ARG A 34 15.296 7.566 0.527 1.00 0.00 N ATOM 477 NH2 ARG A 34 15.030 9.527 -0.634 1.00 0.00 N ATOM 0 H ARG A 34 9.449 9.659 2.287 1.00 0.00 H new ATOM 0 HA ARG A 34 10.055 7.289 3.468 1.00 0.00 H new ATOM 0 HB2 ARG A 34 10.149 7.427 1.112 1.00 0.00 H new ATOM 0 HB3 ARG A 34 11.240 8.798 1.133 1.00 0.00 H new ATOM 0 HG2 ARG A 34 13.024 7.261 2.082 1.00 0.00 H new ATOM 0 HG3 ARG A 34 11.925 5.920 1.827 1.00 0.00 H new ATOM 0 HD2 ARG A 34 13.345 5.996 -0.097 1.00 0.00 H new ATOM 0 HD3 ARG A 34 11.782 6.597 -0.616 1.00 0.00 H new ATOM 0 HE ARG A 34 12.708 8.708 -0.993 1.00 0.00 H new ATOM 0 HH11 ARG A 34 14.917 6.685 0.875 1.00 0.00 H new ATOM 0 HH12 ARG A 34 16.264 7.818 0.725 1.00 0.00 H new ATOM 0 HH21 ARG A 34 14.445 10.158 -1.181 1.00 0.00 H new ATOM 0 HH22 ARG A 34 15.999 9.775 -0.433 1.00 0.00 H new ATOM 491 N GLN A 35 12.290 9.502 4.208 1.00 0.00 N ATOM 492 CA GLN A 35 13.482 9.766 5.004 1.00 0.00 C ATOM 493 C GLN A 35 13.307 9.263 6.433 1.00 0.00 C ATOM 494 O GLN A 35 14.017 8.360 6.875 1.00 0.00 O ATOM 495 CB GLN A 35 13.793 11.264 5.012 1.00 0.00 C ATOM 496 CG GLN A 35 15.266 11.579 5.218 1.00 0.00 C ATOM 497 CD GLN A 35 16.059 11.533 3.927 1.00 0.00 C ATOM 498 OE1 GLN A 35 16.821 10.597 3.687 1.00 0.00 O ATOM 499 NE2 GLN A 35 15.883 12.547 3.087 1.00 0.00 N ATOM 0 H GLN A 35 11.796 10.338 3.897 1.00 0.00 H new ATOM 0 HA GLN A 35 14.316 9.231 4.551 1.00 0.00 H new ATOM 0 HB2 GLN A 35 13.466 11.700 4.068 1.00 0.00 H new ATOM 0 HB3 GLN A 35 13.214 11.743 5.802 1.00 0.00 H new ATOM 0 HG2 GLN A 35 15.363 12.569 5.664 1.00 0.00 H new ATOM 0 HG3 GLN A 35 15.690 10.867 5.926 1.00 0.00 H new ATOM 0 HE21 GLN A 35 15.241 13.302 3.327 1.00 0.00 H new ATOM 0 HE22 GLN A 35 16.390 12.570 2.202 1.00 0.00 H new ATOM 508 N ASP A 36 12.357 9.853 7.149 1.00 0.00 N ATOM 509 CA ASP A 36 12.087 9.464 8.528 1.00 0.00 C ATOM 510 C ASP A 36 10.791 8.663 8.624 1.00 0.00 C ATOM 511 O ASP A 36 10.786 7.526 9.094 1.00 0.00 O ATOM 512 CB ASP A 36 12.003 10.702 9.423 1.00 0.00 C ATOM 513 CG ASP A 36 13.358 11.127 9.952 1.00 0.00 C ATOM 514 OD1 ASP A 36 13.891 10.433 10.843 1.00 0.00 O ATOM 515 OD2 ASP A 36 13.885 12.153 9.475 1.00 0.00 O ATOM 0 H ASP A 36 11.761 10.602 6.798 1.00 0.00 H new ATOM 0 HA ASP A 36 12.909 8.834 8.869 1.00 0.00 H new ATOM 0 HB2 ASP A 36 11.562 11.524 8.860 1.00 0.00 H new ATOM 0 HB3 ASP A 36 11.337 10.496 10.261 1.00 0.00 H new ATOM 520 N PHE A 37 9.695 9.265 8.174 1.00 0.00 N ATOM 521 CA PHE A 37 8.394 8.609 8.211 1.00 0.00 C ATOM 522 C PHE A 37 8.533 7.109 7.968 1.00 0.00 C ATOM 523 O PHE A 37 8.282 6.299 8.861 1.00 0.00 O ATOM 524 CB PHE A 37 7.460 9.221 7.163 1.00 0.00 C ATOM 525 CG PHE A 37 6.713 10.426 7.658 1.00 0.00 C ATOM 526 CD1 PHE A 37 7.394 11.562 8.067 1.00 0.00 C ATOM 527 CD2 PHE A 37 5.328 10.424 7.714 1.00 0.00 C ATOM 528 CE1 PHE A 37 6.709 12.673 8.523 1.00 0.00 C ATOM 529 CE2 PHE A 37 4.638 11.532 8.168 1.00 0.00 C ATOM 530 CZ PHE A 37 5.329 12.657 8.574 1.00 0.00 C ATOM 0 H PHE A 37 9.682 10.206 7.780 1.00 0.00 H new ATOM 0 HA PHE A 37 7.967 8.761 9.202 1.00 0.00 H new ATOM 0 HB2 PHE A 37 8.044 9.500 6.286 1.00 0.00 H new ATOM 0 HB3 PHE A 37 6.743 8.466 6.841 1.00 0.00 H new ATOM 0 HD1 PHE A 37 8.473 11.579 8.029 1.00 0.00 H new ATOM 0 HD2 PHE A 37 4.782 9.547 7.399 1.00 0.00 H new ATOM 0 HE1 PHE A 37 7.252 13.552 8.839 1.00 0.00 H new ATOM 0 HE2 PHE A 37 3.559 11.518 8.205 1.00 0.00 H new ATOM 0 HZ PHE A 37 4.791 13.523 8.931 1.00 0.00 H new ATOM 540 N LEU A 38 8.934 6.747 6.755 1.00 0.00 N ATOM 541 CA LEU A 38 9.107 5.344 6.394 1.00 0.00 C ATOM 542 C LEU A 38 10.421 5.132 5.649 1.00 0.00 C ATOM 543 O LEU A 38 10.502 5.276 4.429 1.00 0.00 O ATOM 544 CB LEU A 38 7.936 4.872 5.530 1.00 0.00 C ATOM 545 CG LEU A 38 6.549 4.977 6.165 1.00 0.00 C ATOM 546 CD1 LEU A 38 5.488 5.185 5.096 1.00 0.00 C ATOM 547 CD2 LEU A 38 6.243 3.733 6.987 1.00 0.00 C ATOM 0 H LEU A 38 9.146 7.405 6.005 1.00 0.00 H new ATOM 0 HA LEU A 38 9.133 4.758 7.313 1.00 0.00 H new ATOM 0 HB2 LEU A 38 7.936 5.451 4.606 1.00 0.00 H new ATOM 0 HB3 LEU A 38 8.110 3.832 5.254 1.00 0.00 H new ATOM 0 HG LEU A 38 6.540 5.840 6.831 1.00 0.00 H new ATOM 0 HD11 LEU A 38 4.507 5.257 5.566 1.00 0.00 H new ATOM 0 HD12 LEU A 38 5.697 6.105 4.550 1.00 0.00 H new ATOM 0 HD13 LEU A 38 5.498 4.342 4.405 1.00 0.00 H new ATOM 0 HD21 LEU A 38 5.252 3.825 7.431 1.00 0.00 H new ATOM 0 HD22 LEU A 38 6.271 2.855 6.342 1.00 0.00 H new ATOM 0 HD23 LEU A 38 6.986 3.627 7.777 1.00 0.00 H new ATOM 559 N PRO A 39 11.477 4.781 6.398 1.00 0.00 N ATOM 560 CA PRO A 39 12.805 4.538 5.830 1.00 0.00 C ATOM 561 C PRO A 39 12.854 3.266 4.991 1.00 0.00 C ATOM 562 O PRO A 39 13.804 3.043 4.239 1.00 0.00 O ATOM 563 CB PRO A 39 13.699 4.398 7.065 1.00 0.00 C ATOM 564 CG PRO A 39 12.782 3.948 8.148 1.00 0.00 C ATOM 565 CD PRO A 39 11.453 4.591 7.858 1.00 0.00 C ATOM 0 HA PRO A 39 13.110 5.336 5.153 1.00 0.00 H new ATOM 0 HB2 PRO A 39 14.497 3.675 6.896 1.00 0.00 H new ATOM 0 HB3 PRO A 39 14.176 5.345 7.318 1.00 0.00 H new ATOM 0 HG2 PRO A 39 12.696 2.861 8.160 1.00 0.00 H new ATOM 0 HG3 PRO A 39 13.156 4.249 9.127 1.00 0.00 H new ATOM 0 HD2 PRO A 39 10.623 3.955 8.167 1.00 0.00 H new ATOM 0 HD3 PRO A 39 11.342 5.539 8.385 1.00 0.00 H new ATOM 573 N TRP A 40 11.826 2.437 5.123 1.00 0.00 N ATOM 574 CA TRP A 40 11.751 1.187 4.374 1.00 0.00 C ATOM 575 C TRP A 40 10.801 1.317 3.190 1.00 0.00 C ATOM 576 O TRP A 40 10.062 0.386 2.868 1.00 0.00 O ATOM 577 CB TRP A 40 11.293 0.048 5.288 1.00 0.00 C ATOM 578 CG TRP A 40 9.953 0.291 5.914 1.00 0.00 C ATOM 579 CD1 TRP A 40 8.731 0.065 5.347 1.00 0.00 C ATOM 580 CD2 TRP A 40 9.700 0.810 7.224 1.00 0.00 C ATOM 581 NE1 TRP A 40 7.733 0.412 6.227 1.00 0.00 N ATOM 582 CE2 TRP A 40 8.302 0.871 7.386 1.00 0.00 C ATOM 583 CE3 TRP A 40 10.519 1.227 8.277 1.00 0.00 C ATOM 584 CZ2 TRP A 40 7.708 1.333 8.557 1.00 0.00 C ATOM 585 CZ3 TRP A 40 9.927 1.686 9.439 1.00 0.00 C ATOM 586 CH2 TRP A 40 8.533 1.734 9.572 1.00 0.00 C ATOM 0 H TRP A 40 11.033 2.607 5.741 1.00 0.00 H new ATOM 0 HA TRP A 40 12.747 0.961 3.993 1.00 0.00 H new ATOM 0 HB2 TRP A 40 11.255 -0.877 4.713 1.00 0.00 H new ATOM 0 HB3 TRP A 40 12.033 -0.097 6.075 1.00 0.00 H new ATOM 0 HD1 TRP A 40 8.572 -0.328 4.354 1.00 0.00 H new ATOM 0 HE1 TRP A 40 6.732 0.340 6.046 1.00 0.00 H new ATOM 0 HE3 TRP A 40 11.594 1.191 8.185 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 6.634 1.373 8.661 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 10.550 2.013 10.258 1.00 0.00 H new ATOM 0 HH2 TRP A 40 8.101 2.095 10.494 1.00 0.00 H new ATOM 597 N LYS A 41 10.826 2.476 2.542 1.00 0.00 N ATOM 598 CA LYS A 41 9.968 2.729 1.390 1.00 0.00 C ATOM 599 C LYS A 41 10.736 3.452 0.288 1.00 0.00 C ATOM 600 O LYS A 41 11.745 4.108 0.549 1.00 0.00 O ATOM 601 CB LYS A 41 8.752 3.558 1.806 1.00 0.00 C ATOM 602 CG LYS A 41 7.856 2.860 2.815 1.00 0.00 C ATOM 603 CD LYS A 41 6.785 2.028 2.128 1.00 0.00 C ATOM 604 CE LYS A 41 6.084 1.102 3.110 1.00 0.00 C ATOM 605 NZ LYS A 41 5.279 0.061 2.413 1.00 0.00 N ATOM 0 H LYS A 41 11.432 3.257 2.795 1.00 0.00 H new ATOM 0 HA LYS A 41 9.630 1.768 1.003 1.00 0.00 H new ATOM 0 HB2 LYS A 41 9.094 4.503 2.229 1.00 0.00 H new ATOM 0 HB3 LYS A 41 8.167 3.799 0.919 1.00 0.00 H new ATOM 0 HG2 LYS A 41 8.460 2.219 3.457 1.00 0.00 H new ATOM 0 HG3 LYS A 41 7.384 3.602 3.459 1.00 0.00 H new ATOM 0 HD2 LYS A 41 6.053 2.688 1.662 1.00 0.00 H new ATOM 0 HD3 LYS A 41 7.237 1.439 1.330 1.00 0.00 H new ATOM 0 HE2 LYS A 41 6.825 0.621 3.748 1.00 0.00 H new ATOM 0 HE3 LYS A 41 5.435 1.687 3.761 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 4.817 -0.550 3.117 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 4.555 0.519 1.824 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 5.902 -0.514 1.811 1.00 0.00 H new ATOM 619 N SER A 42 10.252 3.328 -0.944 1.00 0.00 N ATOM 620 CA SER A 42 10.893 3.969 -2.085 1.00 0.00 C ATOM 621 C SER A 42 10.266 5.331 -2.369 1.00 0.00 C ATOM 622 O SER A 42 9.215 5.668 -1.823 1.00 0.00 O ATOM 623 CB SER A 42 10.786 3.077 -3.324 1.00 0.00 C ATOM 624 OG SER A 42 11.735 2.025 -3.279 1.00 0.00 O ATOM 0 H SER A 42 9.418 2.789 -1.177 1.00 0.00 H new ATOM 0 HA SER A 42 11.945 4.118 -1.842 1.00 0.00 H new ATOM 0 HB2 SER A 42 9.781 2.661 -3.391 1.00 0.00 H new ATOM 0 HB3 SER A 42 10.944 3.675 -4.221 1.00 0.00 H new ATOM 0 HG SER A 42 11.645 1.469 -4.081 1.00 0.00 H new ATOM 630 N LEU A 43 10.917 6.108 -3.227 1.00 0.00 N ATOM 631 CA LEU A 43 10.425 7.433 -3.586 1.00 0.00 C ATOM 632 C LEU A 43 9.088 7.338 -4.316 1.00 0.00 C ATOM 633 O LEU A 43 8.086 7.901 -3.875 1.00 0.00 O ATOM 634 CB LEU A 43 11.447 8.161 -4.460 1.00 0.00 C ATOM 635 CG LEU A 43 11.317 9.682 -4.521 1.00 0.00 C ATOM 636 CD1 LEU A 43 9.963 10.081 -5.086 1.00 0.00 C ATOM 637 CD2 LEU A 43 11.521 10.290 -3.141 1.00 0.00 C ATOM 0 H LEU A 43 11.788 5.843 -3.687 1.00 0.00 H new ATOM 0 HA LEU A 43 10.277 7.999 -2.666 1.00 0.00 H new ATOM 0 HB2 LEU A 43 12.445 7.916 -4.097 1.00 0.00 H new ATOM 0 HB3 LEU A 43 11.372 7.769 -5.474 1.00 0.00 H new ATOM 0 HG LEU A 43 12.091 10.067 -5.184 1.00 0.00 H new ATOM 0 HD11 LEU A 43 9.890 11.168 -5.121 1.00 0.00 H new ATOM 0 HD12 LEU A 43 9.855 9.677 -6.093 1.00 0.00 H new ATOM 0 HD13 LEU A 43 9.172 9.685 -4.449 1.00 0.00 H new ATOM 0 HD21 LEU A 43 11.425 11.374 -3.203 1.00 0.00 H new ATOM 0 HD22 LEU A 43 10.769 9.898 -2.456 1.00 0.00 H new ATOM 0 HD23 LEU A 43 12.515 10.034 -2.774 1.00 0.00 H new ATOM 649 N THR A 44 9.081 6.620 -5.435 1.00 0.00 N ATOM 650 CA THR A 44 7.869 6.451 -6.225 1.00 0.00 C ATOM 651 C THR A 44 6.847 5.592 -5.488 1.00 0.00 C ATOM 652 O THR A 44 5.679 5.963 -5.372 1.00 0.00 O ATOM 653 CB THR A 44 8.175 5.806 -7.591 1.00 0.00 C ATOM 654 OG1 THR A 44 9.477 6.200 -8.038 1.00 0.00 O ATOM 655 CG2 THR A 44 7.134 6.209 -8.625 1.00 0.00 C ATOM 0 H THR A 44 9.901 6.147 -5.814 1.00 0.00 H new ATOM 0 HA THR A 44 7.455 7.446 -6.385 1.00 0.00 H new ATOM 0 HB THR A 44 8.145 4.723 -7.472 1.00 0.00 H new ATOM 0 HG1 THR A 44 9.665 5.785 -8.906 1.00 0.00 H new ATOM 0 HG21 THR A 44 7.371 5.742 -9.581 1.00 0.00 H new ATOM 0 HG22 THR A 44 6.148 5.881 -8.295 1.00 0.00 H new ATOM 0 HG23 THR A 44 7.136 7.293 -8.740 1.00 0.00 H new ATOM 663 N SER A 45 7.294 4.444 -4.992 1.00 0.00 N ATOM 664 CA SER A 45 6.418 3.530 -4.268 1.00 0.00 C ATOM 665 C SER A 45 5.426 4.302 -3.402 1.00 0.00 C ATOM 666 O SER A 45 4.213 4.136 -3.531 1.00 0.00 O ATOM 667 CB SER A 45 7.242 2.581 -3.397 1.00 0.00 C ATOM 668 OG SER A 45 7.959 1.652 -4.191 1.00 0.00 O ATOM 0 H SER A 45 8.259 4.124 -5.078 1.00 0.00 H new ATOM 0 HA SER A 45 5.859 2.946 -4.999 1.00 0.00 H new ATOM 0 HB2 SER A 45 7.938 3.156 -2.786 1.00 0.00 H new ATOM 0 HB3 SER A 45 6.583 2.047 -2.712 1.00 0.00 H new ATOM 0 HG SER A 45 8.431 2.128 -4.906 1.00 0.00 H new ATOM 674 N ILE A 46 5.952 5.143 -2.519 1.00 0.00 N ATOM 675 CA ILE A 46 5.114 5.941 -1.632 1.00 0.00 C ATOM 676 C ILE A 46 4.111 6.773 -2.424 1.00 0.00 C ATOM 677 O ILE A 46 2.963 6.938 -2.010 1.00 0.00 O ATOM 678 CB ILE A 46 5.960 6.880 -0.752 1.00 0.00 C ATOM 679 CG1 ILE A 46 6.818 6.068 0.221 1.00 0.00 C ATOM 680 CG2 ILE A 46 5.063 7.847 0.006 1.00 0.00 C ATOM 681 CD1 ILE A 46 7.820 6.904 0.986 1.00 0.00 C ATOM 0 H ILE A 46 6.954 5.290 -2.398 1.00 0.00 H new ATOM 0 HA ILE A 46 4.577 5.241 -0.992 1.00 0.00 H new ATOM 0 HB ILE A 46 6.622 7.458 -1.396 1.00 0.00 H new ATOM 0 HG12 ILE A 46 6.165 5.559 0.930 1.00 0.00 H new ATOM 0 HG13 ILE A 46 7.350 5.296 -0.334 1.00 0.00 H new ATOM 0 HG21 ILE A 46 5.676 8.504 0.623 1.00 0.00 H new ATOM 0 HG22 ILE A 46 4.491 8.445 -0.703 1.00 0.00 H new ATOM 0 HG23 ILE A 46 4.378 7.286 0.642 1.00 0.00 H new ATOM 0 HD11 ILE A 46 8.393 6.263 1.656 1.00 0.00 H new ATOM 0 HD12 ILE A 46 8.497 7.393 0.285 1.00 0.00 H new ATOM 0 HD13 ILE A 46 7.294 7.660 1.569 1.00 0.00 H new ATOM 693 N ILE A 47 4.551 7.293 -3.564 1.00 0.00 N ATOM 694 CA ILE A 47 3.691 8.104 -4.416 1.00 0.00 C ATOM 695 C ILE A 47 2.484 7.306 -4.898 1.00 0.00 C ATOM 696 O ILE A 47 1.341 7.734 -4.737 1.00 0.00 O ATOM 697 CB ILE A 47 4.456 8.644 -5.639 1.00 0.00 C ATOM 698 CG1 ILE A 47 5.651 9.486 -5.188 1.00 0.00 C ATOM 699 CG2 ILE A 47 3.529 9.461 -6.526 1.00 0.00 C ATOM 700 CD1 ILE A 47 6.569 9.888 -6.322 1.00 0.00 C ATOM 0 H ILE A 47 5.499 7.167 -3.919 1.00 0.00 H new ATOM 0 HA ILE A 47 3.351 8.944 -3.811 1.00 0.00 H new ATOM 0 HB ILE A 47 4.828 7.799 -6.219 1.00 0.00 H new ATOM 0 HG12 ILE A 47 5.285 10.385 -4.691 1.00 0.00 H new ATOM 0 HG13 ILE A 47 6.223 8.924 -4.450 1.00 0.00 H new ATOM 0 HG21 ILE A 47 4.085 9.835 -7.386 1.00 0.00 H new ATOM 0 HG22 ILE A 47 2.708 8.833 -6.870 1.00 0.00 H new ATOM 0 HG23 ILE A 47 3.129 10.301 -5.958 1.00 0.00 H new ATOM 0 HD11 ILE A 47 7.394 10.483 -5.929 1.00 0.00 H new ATOM 0 HD12 ILE A 47 6.964 8.994 -6.805 1.00 0.00 H new ATOM 0 HD13 ILE A 47 6.011 10.477 -7.050 1.00 0.00 H new ATOM 712 N GLU A 48 2.746 6.143 -5.487 1.00 0.00 N ATOM 713 CA GLU A 48 1.680 5.286 -5.991 1.00 0.00 C ATOM 714 C GLU A 48 0.449 5.362 -5.092 1.00 0.00 C ATOM 715 O GLU A 48 -0.669 5.555 -5.569 1.00 0.00 O ATOM 716 CB GLU A 48 2.165 3.837 -6.089 1.00 0.00 C ATOM 717 CG GLU A 48 2.831 3.506 -7.413 1.00 0.00 C ATOM 718 CD GLU A 48 3.224 2.046 -7.521 1.00 0.00 C ATOM 719 OE1 GLU A 48 3.402 1.401 -6.467 1.00 0.00 O ATOM 720 OE2 GLU A 48 3.351 1.547 -8.658 1.00 0.00 O ATOM 0 H GLU A 48 3.686 5.773 -5.627 1.00 0.00 H new ATOM 0 HA GLU A 48 1.404 5.638 -6.985 1.00 0.00 H new ATOM 0 HB2 GLU A 48 2.869 3.643 -5.280 1.00 0.00 H new ATOM 0 HB3 GLU A 48 1.317 3.168 -5.941 1.00 0.00 H new ATOM 0 HG2 GLU A 48 2.153 3.757 -8.229 1.00 0.00 H new ATOM 0 HG3 GLU A 48 3.719 4.127 -7.534 1.00 0.00 H new ATOM 727 N TYR A 49 0.665 5.208 -3.790 1.00 0.00 N ATOM 728 CA TYR A 49 -0.427 5.257 -2.824 1.00 0.00 C ATOM 729 C TYR A 49 -1.279 6.506 -3.027 1.00 0.00 C ATOM 730 O TYR A 49 -2.508 6.443 -3.009 1.00 0.00 O ATOM 731 CB TYR A 49 0.125 5.228 -1.398 1.00 0.00 C ATOM 732 CG TYR A 49 -0.949 5.198 -0.334 1.00 0.00 C ATOM 733 CD1 TYR A 49 -1.767 6.299 -0.114 1.00 0.00 C ATOM 734 CD2 TYR A 49 -1.144 4.068 0.452 1.00 0.00 C ATOM 735 CE1 TYR A 49 -2.749 6.275 0.858 1.00 0.00 C ATOM 736 CE2 TYR A 49 -2.124 4.036 1.425 1.00 0.00 C ATOM 737 CZ TYR A 49 -2.924 5.142 1.624 1.00 0.00 C ATOM 738 OH TYR A 49 -3.901 5.113 2.593 1.00 0.00 O ATOM 0 H TYR A 49 1.585 5.048 -3.379 1.00 0.00 H new ATOM 0 HA TYR A 49 -1.057 4.381 -2.981 1.00 0.00 H new ATOM 0 HB2 TYR A 49 0.764 4.353 -1.282 1.00 0.00 H new ATOM 0 HB3 TYR A 49 0.754 6.104 -1.243 1.00 0.00 H new ATOM 0 HD1 TYR A 49 -1.633 7.188 -0.712 1.00 0.00 H new ATOM 0 HD2 TYR A 49 -0.519 3.201 0.299 1.00 0.00 H new ATOM 0 HE1 TYR A 49 -3.376 7.140 1.017 1.00 0.00 H new ATOM 0 HE2 TYR A 49 -2.263 3.150 2.027 1.00 0.00 H new ATOM 0 HH TYR A 49 -4.056 4.187 2.873 1.00 0.00 H new ATOM 748 N TYR A 50 -0.616 7.641 -3.221 1.00 0.00 N ATOM 749 CA TYR A 50 -1.310 8.906 -3.425 1.00 0.00 C ATOM 750 C TYR A 50 -2.416 8.758 -4.466 1.00 0.00 C ATOM 751 O TYR A 50 -3.488 9.352 -4.339 1.00 0.00 O ATOM 752 CB TYR A 50 -0.323 9.989 -3.864 1.00 0.00 C ATOM 753 CG TYR A 50 -0.983 11.305 -4.212 1.00 0.00 C ATOM 754 CD1 TYR A 50 -1.655 12.044 -3.246 1.00 0.00 C ATOM 755 CD2 TYR A 50 -0.934 11.808 -5.506 1.00 0.00 C ATOM 756 CE1 TYR A 50 -2.259 13.246 -3.559 1.00 0.00 C ATOM 757 CE2 TYR A 50 -1.533 13.010 -5.828 1.00 0.00 C ATOM 758 CZ TYR A 50 -2.195 13.726 -4.851 1.00 0.00 C ATOM 759 OH TYR A 50 -2.796 14.922 -5.168 1.00 0.00 O ATOM 0 H TYR A 50 0.401 7.710 -3.241 1.00 0.00 H new ATOM 0 HA TYR A 50 -1.763 9.200 -2.478 1.00 0.00 H new ATOM 0 HB2 TYR A 50 0.400 10.155 -3.066 1.00 0.00 H new ATOM 0 HB3 TYR A 50 0.234 9.631 -4.730 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -1.706 11.672 -2.233 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -0.419 11.249 -6.273 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -2.779 13.807 -2.796 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -1.484 13.388 -6.839 1.00 0.00 H new ATOM 0 HH TYR A 50 -2.657 15.116 -6.118 1.00 0.00 H new