USER MOD reduce.3.24.130724 H: found=0, std=0, add=365, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 366 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 21 TYR OH : rot 40:sc= 0.617 USER MOD Set 1.2: A 39 SER OG : rot -81:sc= 1.58 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ -112:sc= -0.285 (180deg=-0.584) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 ASN :FLIP amide:sc= -0.436 F(o=-4!,f=-0.44) USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 SER OG : rot 180:sc= 0.018 USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 MET CE :methyl 160:sc= -4.37 (180deg=-6.45!) USER MOD Single : A 55 GLN : amide:sc= -1.16 K(o=-1.2,f=-1.8) USER MOD Single : A 58 GLN : amide:sc= -0.165 X(o=-0.17,f=-0.13) USER MOD ----------------------------------------------------------------- ATOM 185 N LEU A 15 2.377 -2.333 -4.574 1.00 0.00 N ATOM 186 CA LEU A 15 1.222 -1.577 -4.103 1.00 0.00 C ATOM 187 C LEU A 15 0.234 -1.328 -5.237 1.00 0.00 C ATOM 188 O LEU A 15 -0.936 -1.701 -5.147 1.00 0.00 O ATOM 189 CB LEU A 15 1.672 -0.244 -3.501 1.00 0.00 C ATOM 190 CG LEU A 15 3.071 -0.224 -2.886 1.00 0.00 C ATOM 191 CD1 LEU A 15 4.106 0.174 -3.928 1.00 0.00 C ATOM 192 CD2 LEU A 15 3.118 0.724 -1.696 1.00 0.00 C ATOM 0 HA LEU A 15 0.722 -2.166 -3.334 1.00 0.00 H new ATOM 0 HB2 LEU A 15 1.629 0.517 -4.280 1.00 0.00 H new ATOM 0 HB3 LEU A 15 0.955 0.045 -2.733 1.00 0.00 H new ATOM 0 HG LEU A 15 3.307 -1.228 -2.534 1.00 0.00 H new ATOM 0 HD11 LEU A 15 5.096 0.183 -3.472 1.00 0.00 H new ATOM 0 HD12 LEU A 15 4.091 -0.543 -4.749 1.00 0.00 H new ATOM 0 HD13 LEU A 15 3.874 1.168 -4.311 1.00 0.00 H new ATOM 0 HD21 LEU A 15 4.122 0.725 -1.271 1.00 0.00 H new ATOM 0 HD22 LEU A 15 2.861 1.732 -2.023 1.00 0.00 H new ATOM 0 HD23 LEU A 15 2.405 0.395 -0.940 1.00 0.00 H new ATOM 204 N SER A 16 0.712 -0.695 -6.303 1.00 0.00 N ATOM 205 CA SER A 16 -0.131 -0.395 -7.455 1.00 0.00 C ATOM 206 C SER A 16 -1.158 -1.499 -7.679 1.00 0.00 C ATOM 207 O SER A 16 -2.314 -1.230 -8.012 1.00 0.00 O ATOM 208 CB SER A 16 0.729 -0.220 -8.710 1.00 0.00 C ATOM 209 OG SER A 16 1.571 0.915 -8.597 1.00 0.00 O ATOM 0 H SER A 16 1.678 -0.380 -6.393 1.00 0.00 H new ATOM 0 HA SER A 16 -0.662 0.535 -7.253 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.335 -1.112 -8.867 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.086 -0.114 -9.584 1.00 0.00 H new ATOM 0 HG SER A 16 2.111 1.004 -9.410 1.00 0.00 H new ATOM 215 N LEU A 17 -0.730 -2.743 -7.496 1.00 0.00 N ATOM 216 CA LEU A 17 -1.613 -3.891 -7.677 1.00 0.00 C ATOM 217 C LEU A 17 -2.666 -3.947 -6.576 1.00 0.00 C ATOM 218 O LEU A 17 -3.867 -3.926 -6.849 1.00 0.00 O ATOM 219 CB LEU A 17 -0.801 -5.186 -7.691 1.00 0.00 C ATOM 220 CG LEU A 17 -0.021 -5.479 -8.972 1.00 0.00 C ATOM 221 CD1 LEU A 17 1.058 -6.520 -8.716 1.00 0.00 C ATOM 222 CD2 LEU A 17 -0.961 -5.942 -10.075 1.00 0.00 C ATOM 0 H LEU A 17 0.223 -2.983 -7.222 1.00 0.00 H new ATOM 0 HA LEU A 17 -2.122 -3.780 -8.634 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -0.097 -5.158 -6.860 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -1.480 -6.018 -7.505 1.00 0.00 H new ATOM 0 HG LEU A 17 0.463 -4.558 -9.297 1.00 0.00 H new ATOM 0 HD11 LEU A 17 1.602 -6.715 -9.640 1.00 0.00 H new ATOM 0 HD12 LEU A 17 1.749 -6.149 -7.959 1.00 0.00 H new ATOM 0 HD13 LEU A 17 0.597 -7.443 -8.365 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.388 -6.146 -10.980 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -1.474 -6.850 -9.758 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -1.695 -5.162 -10.279 1.00 0.00 H new ATOM 234 N LEU A 18 -2.208 -4.018 -5.331 1.00 0.00 N ATOM 235 CA LEU A 18 -3.112 -4.076 -4.187 1.00 0.00 C ATOM 236 C LEU A 18 -4.145 -2.955 -4.251 1.00 0.00 C ATOM 237 O LEU A 18 -5.329 -3.173 -3.998 1.00 0.00 O ATOM 238 CB LEU A 18 -2.319 -3.980 -2.882 1.00 0.00 C ATOM 239 CG LEU A 18 -1.611 -5.257 -2.430 1.00 0.00 C ATOM 240 CD1 LEU A 18 -0.532 -4.937 -1.408 1.00 0.00 C ATOM 241 CD2 LEU A 18 -2.613 -6.248 -1.857 1.00 0.00 C ATOM 0 H LEU A 18 -1.218 -4.037 -5.088 1.00 0.00 H new ATOM 0 HA LEU A 18 -3.637 -5.031 -4.218 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -1.572 -3.194 -2.992 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -2.999 -3.666 -2.090 1.00 0.00 H new ATOM 0 HG LEU A 18 -1.136 -5.712 -3.299 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -0.039 -5.859 -1.098 1.00 0.00 H new ATOM 0 HD12 LEU A 18 0.202 -4.265 -1.852 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -0.984 -4.458 -0.540 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -2.091 -7.151 -1.540 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -3.117 -5.801 -1.000 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -3.349 -6.503 -2.619 1.00 0.00 H new ATOM 253 N LYS A 19 -3.688 -1.756 -4.595 1.00 0.00 N ATOM 254 CA LYS A 19 -4.572 -0.600 -4.696 1.00 0.00 C ATOM 255 C LYS A 19 -5.902 -0.987 -5.334 1.00 0.00 C ATOM 256 O LYS A 19 -6.962 -0.528 -4.911 1.00 0.00 O ATOM 257 CB LYS A 19 -3.905 0.507 -5.515 1.00 0.00 C ATOM 258 CG LYS A 19 -2.596 0.998 -4.921 1.00 0.00 C ATOM 259 CD LYS A 19 -2.831 1.939 -3.752 1.00 0.00 C ATOM 260 CE LYS A 19 -1.689 2.931 -3.595 1.00 0.00 C ATOM 261 NZ LYS A 19 -0.417 2.257 -3.212 1.00 0.00 N ATOM 0 H LYS A 19 -2.710 -1.559 -4.809 1.00 0.00 H new ATOM 0 HA LYS A 19 -4.765 -0.232 -3.688 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -3.721 0.140 -6.525 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -4.593 1.348 -5.602 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -2.004 0.145 -4.589 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -2.016 1.509 -5.689 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -3.766 2.480 -3.901 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -2.940 1.361 -2.835 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -1.546 3.471 -4.531 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -1.951 3.669 -2.837 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -0.159 2.527 -2.241 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -0.542 1.226 -3.263 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 0.339 2.547 -3.864 1.00 0.00 H new ATOM 275 N ALA A 20 -5.839 -1.838 -6.355 1.00 0.00 N ATOM 276 CA ALA A 20 -7.038 -2.289 -7.048 1.00 0.00 C ATOM 277 C ALA A 20 -8.139 -2.653 -6.059 1.00 0.00 C ATOM 278 O ALA A 20 -9.289 -2.238 -6.212 1.00 0.00 O ATOM 279 CB ALA A 20 -6.715 -3.476 -7.943 1.00 0.00 C ATOM 0 H ALA A 20 -4.970 -2.228 -6.719 1.00 0.00 H new ATOM 0 HA ALA A 20 -7.400 -1.469 -7.668 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -7.620 -3.803 -8.455 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -5.967 -3.183 -8.680 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -6.326 -4.294 -7.336 1.00 0.00 H new ATOM 285 N TYR A 21 -7.783 -3.434 -5.044 1.00 0.00 N ATOM 286 CA TYR A 21 -8.742 -3.858 -4.031 1.00 0.00 C ATOM 287 C TYR A 21 -9.108 -2.699 -3.110 1.00 0.00 C ATOM 288 O TYR A 21 -10.274 -2.315 -3.009 1.00 0.00 O ATOM 289 CB TYR A 21 -8.172 -5.016 -3.211 1.00 0.00 C ATOM 290 CG TYR A 21 -7.805 -6.223 -4.044 1.00 0.00 C ATOM 291 CD1 TYR A 21 -6.537 -6.349 -4.600 1.00 0.00 C ATOM 292 CD2 TYR A 21 -8.725 -7.239 -4.274 1.00 0.00 C ATOM 293 CE1 TYR A 21 -6.197 -7.450 -5.362 1.00 0.00 C ATOM 294 CE2 TYR A 21 -8.392 -8.345 -5.033 1.00 0.00 C ATOM 295 CZ TYR A 21 -7.128 -8.445 -5.574 1.00 0.00 C ATOM 296 OH TYR A 21 -6.794 -9.544 -6.333 1.00 0.00 O ATOM 0 H TYR A 21 -6.836 -3.786 -4.901 1.00 0.00 H new ATOM 0 HA TYR A 21 -9.646 -4.194 -4.540 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -7.287 -4.671 -2.676 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -8.903 -5.312 -2.459 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -5.805 -5.573 -4.433 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -9.717 -7.163 -3.853 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -5.208 -7.531 -5.789 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -9.118 -9.127 -5.201 1.00 0.00 H new ATOM 0 HH TYR A 21 -5.879 -9.824 -6.119 1.00 0.00 H new ATOM 306 N TYR A 22 -8.104 -2.146 -2.438 1.00 0.00 N ATOM 307 CA TYR A 22 -8.319 -1.031 -1.523 1.00 0.00 C ATOM 308 C TYR A 22 -9.362 -0.065 -2.077 1.00 0.00 C ATOM 309 O TYR A 22 -10.144 0.517 -1.326 1.00 0.00 O ATOM 310 CB TYR A 22 -7.005 -0.292 -1.268 1.00 0.00 C ATOM 311 CG TYR A 22 -7.096 0.747 -0.174 1.00 0.00 C ATOM 312 CD1 TYR A 22 -7.481 2.052 -0.459 1.00 0.00 C ATOM 313 CD2 TYR A 22 -6.798 0.424 1.144 1.00 0.00 C ATOM 314 CE1 TYR A 22 -7.566 3.004 0.538 1.00 0.00 C ATOM 315 CE2 TYR A 22 -6.881 1.370 2.147 1.00 0.00 C ATOM 316 CZ TYR A 22 -7.263 2.659 1.840 1.00 0.00 C ATOM 317 OH TYR A 22 -7.347 3.605 2.836 1.00 0.00 O ATOM 0 H TYR A 22 -7.134 -2.452 -2.510 1.00 0.00 H new ATOM 0 HA TYR A 22 -8.689 -1.434 -0.580 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -6.235 -1.018 -1.005 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -6.685 0.192 -2.191 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -7.717 2.326 -1.477 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -6.496 -0.584 1.388 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -7.868 4.013 0.300 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -6.648 1.101 3.167 1.00 0.00 H new ATOM 0 HH TYR A 22 -7.102 3.199 3.694 1.00 0.00 H new ATOM 327 N ALA A 23 -9.364 0.101 -3.395 1.00 0.00 N ATOM 328 CA ALA A 23 -10.310 0.995 -4.051 1.00 0.00 C ATOM 329 C ALA A 23 -11.729 0.755 -3.549 1.00 0.00 C ATOM 330 O ALA A 23 -12.377 1.665 -3.029 1.00 0.00 O ATOM 331 CB ALA A 23 -10.246 0.816 -5.560 1.00 0.00 C ATOM 0 H ALA A 23 -8.721 -0.372 -4.030 1.00 0.00 H new ATOM 0 HA ALA A 23 -10.033 2.020 -3.806 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -10.958 1.490 -6.037 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -9.240 1.044 -5.911 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -10.495 -0.214 -5.815 1.00 0.00 H new ATOM 337 N LEU A 24 -12.209 -0.474 -3.706 1.00 0.00 N ATOM 338 CA LEU A 24 -13.553 -0.832 -3.269 1.00 0.00 C ATOM 339 C LEU A 24 -13.557 -1.246 -1.800 1.00 0.00 C ATOM 340 O LEU A 24 -14.450 -0.873 -1.042 1.00 0.00 O ATOM 341 CB LEU A 24 -14.105 -1.969 -4.131 1.00 0.00 C ATOM 342 CG LEU A 24 -13.092 -3.022 -4.583 1.00 0.00 C ATOM 343 CD1 LEU A 24 -13.771 -4.370 -4.772 1.00 0.00 C ATOM 344 CD2 LEU A 24 -12.404 -2.585 -5.868 1.00 0.00 C ATOM 0 H LEU A 24 -11.687 -1.239 -4.133 1.00 0.00 H new ATOM 0 HA LEU A 24 -14.190 0.045 -3.382 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -14.895 -2.470 -3.573 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -14.567 -1.535 -5.017 1.00 0.00 H new ATOM 0 HG LEU A 24 -12.334 -3.125 -3.806 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -13.035 -5.106 -5.094 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -14.215 -4.689 -3.829 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -14.550 -4.282 -5.529 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -11.687 -3.347 -6.174 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -13.149 -2.452 -6.652 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -11.883 -1.643 -5.699 1.00 0.00 H new ATOM 356 N ASN A 25 -12.549 -2.018 -1.407 1.00 0.00 N ATOM 357 CA ASN A 25 -12.435 -2.481 -0.029 1.00 0.00 C ATOM 358 C ASN A 25 -11.086 -2.087 0.568 1.00 0.00 C ATOM 359 O ASN A 25 -10.094 -2.798 0.409 1.00 0.00 O ATOM 360 CB ASN A 25 -12.610 -4.001 0.038 1.00 0.00 C ATOM 361 CG ASN A 25 -13.090 -4.467 1.398 1.00 0.00 C ATOM 362 OD1 ASN A 25 -12.418 -4.015 2.450 1.00 0.00 O flip ATOM 363 ND2 ASN A 25 -14.054 -5.226 1.502 1.00 0.00 N flip ATOM 0 H ASN A 25 -11.800 -2.336 -2.023 1.00 0.00 H new ATOM 0 HA ASN A 25 -13.224 -2.005 0.554 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -13.323 -4.316 -0.724 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -11.661 -4.484 -0.195 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -14.541 -5.549 0.666 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -14.365 -5.532 2.424 1.00 0.00 H new ATOM 370 N ALA A 26 -11.059 -0.950 1.255 1.00 0.00 N ATOM 371 CA ALA A 26 -9.834 -0.463 1.877 1.00 0.00 C ATOM 372 C ALA A 26 -9.303 -1.461 2.900 1.00 0.00 C ATOM 373 O ALA A 26 -8.163 -1.915 2.803 1.00 0.00 O ATOM 374 CB ALA A 26 -10.076 0.890 2.531 1.00 0.00 C ATOM 0 H ALA A 26 -11.871 -0.349 1.395 1.00 0.00 H new ATOM 0 HA ALA A 26 -9.081 -0.348 1.098 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -9.153 1.242 2.992 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -10.401 1.606 1.776 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -10.848 0.792 3.294 1.00 0.00 H new ATOM 380 N GLN A 27 -10.136 -1.796 3.880 1.00 0.00 N ATOM 381 CA GLN A 27 -9.749 -2.740 4.921 1.00 0.00 C ATOM 382 C GLN A 27 -10.530 -4.044 4.792 1.00 0.00 C ATOM 383 O GLN A 27 -11.517 -4.277 5.489 1.00 0.00 O ATOM 384 CB GLN A 27 -9.982 -2.128 6.305 1.00 0.00 C ATOM 385 CG GLN A 27 -11.422 -1.712 6.552 1.00 0.00 C ATOM 386 CD GLN A 27 -11.536 -0.554 7.523 1.00 0.00 C ATOM 387 OE1 GLN A 27 -11.440 -0.733 8.736 1.00 0.00 O ATOM 388 NE2 GLN A 27 -11.745 0.646 6.991 1.00 0.00 N ATOM 0 H GLN A 27 -11.083 -1.428 3.975 1.00 0.00 H new ATOM 0 HA GLN A 27 -8.688 -2.960 4.801 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -9.685 -2.849 7.066 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -9.336 -1.258 6.422 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -11.883 -1.434 5.605 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -11.981 -2.563 6.941 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -11.818 0.749 5.979 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -11.832 1.463 7.595 1.00 0.00 H new ATOM 397 N PRO A 28 -10.075 -4.915 3.880 1.00 0.00 N ATOM 398 CA PRO A 28 -10.717 -6.212 3.637 1.00 0.00 C ATOM 399 C PRO A 28 -10.525 -7.179 4.799 1.00 0.00 C ATOM 400 O PRO A 28 -9.624 -7.007 5.621 1.00 0.00 O ATOM 401 CB PRO A 28 -10.004 -6.731 2.385 1.00 0.00 C ATOM 402 CG PRO A 28 -8.676 -6.057 2.399 1.00 0.00 C ATOM 403 CD PRO A 28 -8.904 -4.703 3.013 1.00 0.00 C ATOM 0 HA PRO A 28 -11.797 -6.118 3.521 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -9.898 -7.816 2.411 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -10.562 -6.487 1.481 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -7.953 -6.631 2.978 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -8.275 -5.965 1.390 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -8.037 -4.369 3.583 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -9.098 -3.945 2.254 1.00 0.00 H new ATOM 411 N SER A 29 -11.377 -8.199 4.862 1.00 0.00 N ATOM 412 CA SER A 29 -11.302 -9.193 5.926 1.00 0.00 C ATOM 413 C SER A 29 -10.262 -10.261 5.600 1.00 0.00 C ATOM 414 O SER A 29 -9.572 -10.181 4.585 1.00 0.00 O ATOM 415 CB SER A 29 -12.670 -9.844 6.141 1.00 0.00 C ATOM 416 OG SER A 29 -13.239 -10.252 4.908 1.00 0.00 O ATOM 0 H SER A 29 -12.127 -8.358 4.189 1.00 0.00 H new ATOM 0 HA SER A 29 -11.001 -8.686 6.843 1.00 0.00 H new ATOM 0 HB2 SER A 29 -12.567 -10.706 6.801 1.00 0.00 H new ATOM 0 HB3 SER A 29 -13.337 -9.140 6.638 1.00 0.00 H new ATOM 0 HG SER A 29 -14.112 -10.667 5.072 1.00 0.00 H new ATOM 422 N ALA A 30 -10.158 -11.261 6.470 1.00 0.00 N ATOM 423 CA ALA A 30 -9.205 -12.346 6.275 1.00 0.00 C ATOM 424 C ALA A 30 -9.592 -13.207 5.076 1.00 0.00 C ATOM 425 O ALA A 30 -8.833 -13.324 4.115 1.00 0.00 O ATOM 426 CB ALA A 30 -9.111 -13.199 7.531 1.00 0.00 C ATOM 0 H ALA A 30 -10.722 -11.342 7.316 1.00 0.00 H new ATOM 0 HA ALA A 30 -8.228 -11.907 6.074 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -8.395 -14.005 7.370 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -8.781 -12.582 8.366 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -10.090 -13.622 7.758 1.00 0.00 H new ATOM 432 N GLU A 31 -10.775 -13.809 5.144 1.00 0.00 N ATOM 433 CA GLU A 31 -11.260 -14.661 4.064 1.00 0.00 C ATOM 434 C GLU A 31 -10.895 -14.076 2.704 1.00 0.00 C ATOM 435 O GLU A 31 -10.566 -14.807 1.770 1.00 0.00 O ATOM 436 CB GLU A 31 -12.777 -14.837 4.165 1.00 0.00 C ATOM 437 CG GLU A 31 -13.204 -15.830 5.232 1.00 0.00 C ATOM 438 CD GLU A 31 -13.318 -15.198 6.606 1.00 0.00 C ATOM 439 OE1 GLU A 31 -14.259 -14.405 6.818 1.00 0.00 O ATOM 440 OE2 GLU A 31 -12.465 -15.497 7.469 1.00 0.00 O ATOM 0 H GLU A 31 -11.414 -13.723 5.934 1.00 0.00 H new ATOM 0 HA GLU A 31 -10.781 -15.635 4.162 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -13.233 -13.870 4.377 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -13.161 -15.166 3.200 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -14.165 -16.264 4.955 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -12.484 -16.648 5.271 1.00 0.00 H new ATOM 447 N GLU A 32 -10.954 -12.752 2.599 1.00 0.00 N ATOM 448 CA GLU A 32 -10.631 -12.070 1.352 1.00 0.00 C ATOM 449 C GLU A 32 -9.126 -11.852 1.225 1.00 0.00 C ATOM 450 O GLU A 32 -8.513 -12.242 0.231 1.00 0.00 O ATOM 451 CB GLU A 32 -11.360 -10.726 1.277 1.00 0.00 C ATOM 452 CG GLU A 32 -12.757 -10.822 0.688 1.00 0.00 C ATOM 453 CD GLU A 32 -12.757 -10.757 -0.828 1.00 0.00 C ATOM 454 OE1 GLU A 32 -11.864 -11.372 -1.447 1.00 0.00 O ATOM 455 OE2 GLU A 32 -13.648 -10.091 -1.392 1.00 0.00 O ATOM 0 H GLU A 32 -11.222 -12.131 3.362 1.00 0.00 H new ATOM 0 HA GLU A 32 -10.960 -12.701 0.526 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -11.426 -10.302 2.279 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -10.769 -10.035 0.677 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -13.219 -11.756 1.008 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -13.370 -10.012 1.083 1.00 0.00 H new ATOM 462 N LEU A 33 -8.537 -11.228 2.239 1.00 0.00 N ATOM 463 CA LEU A 33 -7.103 -10.958 2.242 1.00 0.00 C ATOM 464 C LEU A 33 -6.331 -12.112 1.612 1.00 0.00 C ATOM 465 O LEU A 33 -5.667 -11.944 0.589 1.00 0.00 O ATOM 466 CB LEU A 33 -6.612 -10.720 3.671 1.00 0.00 C ATOM 467 CG LEU A 33 -6.824 -9.312 4.228 1.00 0.00 C ATOM 468 CD1 LEU A 33 -6.832 -9.334 5.748 1.00 0.00 C ATOM 469 CD2 LEU A 33 -5.748 -8.366 3.712 1.00 0.00 C ATOM 0 H LEU A 33 -9.030 -10.899 3.069 1.00 0.00 H new ATOM 0 HA LEU A 33 -6.926 -10.060 1.650 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -7.114 -11.429 4.329 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -5.547 -10.948 3.711 1.00 0.00 H new ATOM 0 HG LEU A 33 -7.793 -8.950 3.886 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -6.984 -8.323 6.126 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -7.639 -9.977 6.098 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -5.879 -9.717 6.111 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -5.915 -7.369 4.119 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -4.767 -8.726 4.024 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -5.790 -8.326 2.624 1.00 0.00 H new ATOM 481 N SER A 34 -6.423 -13.286 2.229 1.00 0.00 N ATOM 482 CA SER A 34 -5.731 -14.468 1.730 1.00 0.00 C ATOM 483 C SER A 34 -5.856 -14.571 0.213 1.00 0.00 C ATOM 484 O SER A 34 -4.857 -14.626 -0.502 1.00 0.00 O ATOM 485 CB SER A 34 -6.294 -15.730 2.387 1.00 0.00 C ATOM 486 OG SER A 34 -5.825 -16.897 1.735 1.00 0.00 O ATOM 0 H SER A 34 -6.970 -13.444 3.075 1.00 0.00 H new ATOM 0 HA SER A 34 -4.675 -14.375 1.984 1.00 0.00 H new ATOM 0 HB2 SER A 34 -6.006 -15.756 3.438 1.00 0.00 H new ATOM 0 HB3 SER A 34 -7.383 -15.705 2.356 1.00 0.00 H new ATOM 0 HG SER A 34 -6.198 -17.690 2.175 1.00 0.00 H new ATOM 492 N LYS A 35 -7.093 -14.597 -0.270 1.00 0.00 N ATOM 493 CA LYS A 35 -7.353 -14.693 -1.702 1.00 0.00 C ATOM 494 C LYS A 35 -6.642 -13.576 -2.460 1.00 0.00 C ATOM 495 O LYS A 35 -5.866 -13.835 -3.380 1.00 0.00 O ATOM 496 CB LYS A 35 -8.859 -14.630 -1.973 1.00 0.00 C ATOM 497 CG LYS A 35 -9.261 -15.233 -3.307 1.00 0.00 C ATOM 498 CD LYS A 35 -10.702 -15.719 -3.288 1.00 0.00 C ATOM 499 CE LYS A 35 -11.256 -15.876 -4.696 1.00 0.00 C ATOM 500 NZ LYS A 35 -11.855 -14.611 -5.201 1.00 0.00 N ATOM 0 H LYS A 35 -7.932 -14.553 0.309 1.00 0.00 H new ATOM 0 HA LYS A 35 -6.966 -15.650 -2.053 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -9.386 -15.152 -1.174 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -9.182 -13.590 -1.942 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -9.137 -14.490 -4.095 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -8.599 -16.065 -3.546 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -10.758 -16.674 -2.765 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -11.318 -15.013 -2.730 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -10.458 -16.193 -5.367 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -12.010 -16.663 -4.704 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -12.221 -14.760 -6.163 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -12.634 -14.322 -4.575 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -11.130 -13.866 -5.218 1.00 0.00 H new ATOM 514 N ILE A 36 -6.911 -12.336 -2.067 1.00 0.00 N ATOM 515 CA ILE A 36 -6.295 -11.181 -2.707 1.00 0.00 C ATOM 516 C ILE A 36 -4.784 -11.359 -2.825 1.00 0.00 C ATOM 517 O ILE A 36 -4.163 -10.863 -3.765 1.00 0.00 O ATOM 518 CB ILE A 36 -6.589 -9.884 -1.932 1.00 0.00 C ATOM 519 CG1 ILE A 36 -8.096 -9.639 -1.855 1.00 0.00 C ATOM 520 CG2 ILE A 36 -5.888 -8.703 -2.589 1.00 0.00 C ATOM 521 CD1 ILE A 36 -8.486 -8.572 -0.856 1.00 0.00 C ATOM 0 H ILE A 36 -7.552 -12.105 -1.308 1.00 0.00 H new ATOM 0 HA ILE A 36 -6.729 -11.104 -3.704 1.00 0.00 H new ATOM 0 HB ILE A 36 -6.206 -9.991 -0.917 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -8.460 -9.352 -2.841 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -8.594 -10.572 -1.591 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -6.106 -7.793 -2.029 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -4.812 -8.876 -2.595 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -6.244 -8.593 -3.613 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -9.569 -8.452 -0.856 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -8.153 -8.866 0.139 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -8.017 -7.627 -1.131 1.00 0.00 H new ATOM 533 N ALA A 37 -4.201 -12.070 -1.866 1.00 0.00 N ATOM 534 CA ALA A 37 -2.765 -12.317 -1.865 1.00 0.00 C ATOM 535 C ALA A 37 -2.393 -13.400 -2.871 1.00 0.00 C ATOM 536 O ALA A 37 -1.290 -13.400 -3.419 1.00 0.00 O ATOM 537 CB ALA A 37 -2.298 -12.709 -0.471 1.00 0.00 C ATOM 0 H ALA A 37 -4.701 -12.485 -1.080 1.00 0.00 H new ATOM 0 HA ALA A 37 -2.263 -11.395 -2.160 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -1.223 -12.891 -0.485 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -2.521 -11.902 0.228 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -2.815 -13.615 -0.156 1.00 0.00 H new ATOM 543 N ASP A 38 -3.319 -14.322 -3.112 1.00 0.00 N ATOM 544 CA ASP A 38 -3.089 -15.411 -4.054 1.00 0.00 C ATOM 545 C ASP A 38 -2.957 -14.878 -5.478 1.00 0.00 C ATOM 546 O ASP A 38 -2.397 -15.542 -6.351 1.00 0.00 O ATOM 547 CB ASP A 38 -4.229 -16.428 -3.981 1.00 0.00 C ATOM 548 CG ASP A 38 -4.051 -17.571 -4.961 1.00 0.00 C ATOM 549 OD1 ASP A 38 -4.474 -17.424 -6.127 1.00 0.00 O ATOM 550 OD2 ASP A 38 -3.484 -18.610 -4.563 1.00 0.00 O ATOM 0 H ASP A 38 -4.237 -14.337 -2.667 1.00 0.00 H new ATOM 0 HA ASP A 38 -2.156 -15.904 -3.781 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -4.291 -16.828 -2.969 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -5.174 -15.924 -4.183 1.00 0.00 H new ATOM 555 N SER A 39 -3.477 -13.677 -5.706 1.00 0.00 N ATOM 556 CA SER A 39 -3.422 -13.058 -7.025 1.00 0.00 C ATOM 557 C SER A 39 -2.045 -12.458 -7.286 1.00 0.00 C ATOM 558 O SER A 39 -1.449 -12.678 -8.342 1.00 0.00 O ATOM 559 CB SER A 39 -4.494 -11.974 -7.147 1.00 0.00 C ATOM 560 OG SER A 39 -4.233 -10.896 -6.266 1.00 0.00 O ATOM 0 H SER A 39 -3.941 -13.113 -4.994 1.00 0.00 H new ATOM 0 HA SER A 39 -3.610 -13.831 -7.770 1.00 0.00 H new ATOM 0 HB2 SER A 39 -4.530 -11.608 -8.173 1.00 0.00 H new ATOM 0 HB3 SER A 39 -5.473 -12.400 -6.926 1.00 0.00 H new ATOM 0 HG SER A 39 -4.540 -11.129 -5.365 1.00 0.00 H new ATOM 566 N VAL A 40 -1.542 -11.699 -6.317 1.00 0.00 N ATOM 567 CA VAL A 40 -0.235 -11.066 -6.440 1.00 0.00 C ATOM 568 C VAL A 40 0.879 -12.025 -6.033 1.00 0.00 C ATOM 569 O VAL A 40 2.011 -11.609 -5.792 1.00 0.00 O ATOM 570 CB VAL A 40 -0.143 -9.794 -5.579 1.00 0.00 C ATOM 571 CG1 VAL A 40 -1.003 -8.686 -6.168 1.00 0.00 C ATOM 572 CG2 VAL A 40 -0.551 -10.091 -4.144 1.00 0.00 C ATOM 0 H VAL A 40 -2.021 -11.508 -5.437 1.00 0.00 H new ATOM 0 HA VAL A 40 -0.112 -10.794 -7.488 1.00 0.00 H new ATOM 0 HB VAL A 40 0.893 -9.454 -5.575 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -0.925 -7.795 -5.545 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -0.659 -8.455 -7.176 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -2.042 -9.013 -6.205 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -0.480 -9.180 -3.550 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -1.578 -10.457 -4.126 1.00 0.00 H new ATOM 0 HG23 VAL A 40 0.112 -10.849 -3.727 1.00 0.00 H new ATOM 582 N ASN A 41 0.549 -13.310 -5.959 1.00 0.00 N ATOM 583 CA ASN A 41 1.522 -14.328 -5.580 1.00 0.00 C ATOM 584 C ASN A 41 2.191 -13.975 -4.255 1.00 0.00 C ATOM 585 O ASN A 41 3.351 -14.318 -4.023 1.00 0.00 O ATOM 586 CB ASN A 41 2.580 -14.484 -6.673 1.00 0.00 C ATOM 587 CG ASN A 41 1.968 -14.638 -8.052 1.00 0.00 C ATOM 588 OD1 ASN A 41 2.028 -13.725 -8.875 1.00 0.00 O ATOM 589 ND2 ASN A 41 1.375 -15.798 -8.311 1.00 0.00 N ATOM 0 H ASN A 41 -0.384 -13.671 -6.156 1.00 0.00 H new ATOM 0 HA ASN A 41 0.993 -15.273 -5.459 1.00 0.00 H new ATOM 0 HB2 ASN A 41 3.237 -13.615 -6.665 1.00 0.00 H new ATOM 0 HB3 ASN A 41 3.199 -15.354 -6.454 1.00 0.00 H new ATOM 0 HD21 ASN A 41 0.946 -15.959 -9.222 1.00 0.00 H new ATOM 0 HD22 ASN A 41 1.349 -16.528 -7.599 1.00 0.00 H new ATOM 596 N LEU A 42 1.452 -13.290 -3.390 1.00 0.00 N ATOM 597 CA LEU A 42 1.973 -12.890 -2.088 1.00 0.00 C ATOM 598 C LEU A 42 1.191 -13.556 -0.961 1.00 0.00 C ATOM 599 O LEU A 42 0.030 -13.936 -1.117 1.00 0.00 O ATOM 600 CB LEU A 42 1.913 -11.369 -1.937 1.00 0.00 C ATOM 601 CG LEU A 42 3.015 -10.581 -2.646 1.00 0.00 C ATOM 602 CD1 LEU A 42 2.717 -9.090 -2.601 1.00 0.00 C ATOM 603 CD2 LEU A 42 4.369 -10.874 -2.017 1.00 0.00 C ATOM 0 H LEU A 42 0.490 -13.000 -3.567 1.00 0.00 H new ATOM 0 HA LEU A 42 3.012 -13.214 -2.025 1.00 0.00 H new ATOM 0 HB2 LEU A 42 0.949 -11.024 -2.311 1.00 0.00 H new ATOM 0 HB3 LEU A 42 1.947 -11.128 -0.875 1.00 0.00 H new ATOM 0 HG LEU A 42 3.046 -10.894 -3.690 1.00 0.00 H new ATOM 0 HD11 LEU A 42 3.512 -8.545 -3.110 1.00 0.00 H new ATOM 0 HD12 LEU A 42 1.767 -8.894 -3.097 1.00 0.00 H new ATOM 0 HD13 LEU A 42 2.659 -8.762 -1.563 1.00 0.00 H new ATOM 0 HD21 LEU A 42 5.141 -10.305 -2.534 1.00 0.00 H new ATOM 0 HD22 LEU A 42 4.351 -10.589 -0.965 1.00 0.00 H new ATOM 0 HD23 LEU A 42 4.586 -11.939 -2.100 1.00 0.00 H new ATOM 615 N PRO A 43 1.837 -13.698 0.207 1.00 0.00 N ATOM 616 CA PRO A 43 1.220 -14.315 1.383 1.00 0.00 C ATOM 617 C PRO A 43 0.123 -13.444 1.986 1.00 0.00 C ATOM 618 O PRO A 43 -0.097 -12.314 1.549 1.00 0.00 O ATOM 619 CB PRO A 43 2.387 -14.459 2.362 1.00 0.00 C ATOM 620 CG PRO A 43 3.355 -13.399 1.957 1.00 0.00 C ATOM 621 CD PRO A 43 3.222 -13.268 0.465 1.00 0.00 C ATOM 0 HA PRO A 43 0.732 -15.259 1.139 1.00 0.00 H new ATOM 0 HB2 PRO A 43 2.059 -14.322 3.392 1.00 0.00 H new ATOM 0 HB3 PRO A 43 2.836 -15.450 2.299 1.00 0.00 H new ATOM 0 HG2 PRO A 43 3.131 -12.455 2.454 1.00 0.00 H new ATOM 0 HG3 PRO A 43 4.373 -13.672 2.236 1.00 0.00 H new ATOM 0 HD2 PRO A 43 3.393 -12.243 0.135 1.00 0.00 H new ATOM 0 HD3 PRO A 43 3.942 -13.896 -0.059 1.00 0.00 H new ATOM 629 N LEU A 44 -0.562 -13.976 2.993 1.00 0.00 N ATOM 630 CA LEU A 44 -1.637 -13.246 3.657 1.00 0.00 C ATOM 631 C LEU A 44 -1.074 -12.184 4.595 1.00 0.00 C ATOM 632 O LEU A 44 -1.723 -11.174 4.866 1.00 0.00 O ATOM 633 CB LEU A 44 -2.530 -14.212 4.437 1.00 0.00 C ATOM 634 CG LEU A 44 -3.324 -13.605 5.594 1.00 0.00 C ATOM 635 CD1 LEU A 44 -4.411 -12.681 5.069 1.00 0.00 C ATOM 636 CD2 LEU A 44 -3.927 -14.703 6.461 1.00 0.00 C ATOM 0 H LEU A 44 -0.392 -14.910 3.367 1.00 0.00 H new ATOM 0 HA LEU A 44 -2.233 -12.749 2.892 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -3.233 -14.669 3.740 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -1.906 -15.014 4.832 1.00 0.00 H new ATOM 0 HG LEU A 44 -2.642 -13.017 6.208 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -4.965 -12.259 5.907 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -3.957 -11.876 4.492 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -5.092 -13.245 4.431 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -4.489 -14.253 7.280 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -4.595 -15.318 5.857 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -3.129 -15.325 6.867 1.00 0.00 H new ATOM 648 N ASP A 45 0.137 -12.420 5.089 1.00 0.00 N ATOM 649 CA ASP A 45 0.789 -11.482 5.996 1.00 0.00 C ATOM 650 C ASP A 45 1.225 -10.223 5.253 1.00 0.00 C ATOM 651 O ASP A 45 0.839 -9.111 5.614 1.00 0.00 O ATOM 652 CB ASP A 45 1.997 -12.141 6.662 1.00 0.00 C ATOM 653 CG ASP A 45 2.775 -13.023 5.708 1.00 0.00 C ATOM 654 OD1 ASP A 45 3.646 -12.493 4.986 1.00 0.00 O ATOM 655 OD2 ASP A 45 2.515 -14.245 5.682 1.00 0.00 O ATOM 0 H ASP A 45 0.687 -13.253 4.877 1.00 0.00 H new ATOM 0 HA ASP A 45 0.071 -11.198 6.765 1.00 0.00 H new ATOM 0 HB2 ASP A 45 2.656 -11.368 7.057 1.00 0.00 H new ATOM 0 HB3 ASP A 45 1.660 -12.737 7.510 1.00 0.00 H new ATOM 660 N VAL A 46 2.035 -10.405 4.214 1.00 0.00 N ATOM 661 CA VAL A 46 2.526 -9.285 3.421 1.00 0.00 C ATOM 662 C VAL A 46 1.393 -8.328 3.064 1.00 0.00 C ATOM 663 O VAL A 46 1.522 -7.113 3.215 1.00 0.00 O ATOM 664 CB VAL A 46 3.202 -9.767 2.125 1.00 0.00 C ATOM 665 CG1 VAL A 46 3.415 -8.605 1.168 1.00 0.00 C ATOM 666 CG2 VAL A 46 4.520 -10.458 2.439 1.00 0.00 C ATOM 0 H VAL A 46 2.365 -11.319 3.902 1.00 0.00 H new ATOM 0 HA VAL A 46 3.262 -8.763 4.032 1.00 0.00 H new ATOM 0 HB VAL A 46 2.545 -10.489 1.640 1.00 0.00 H new ATOM 0 HG11 VAL A 46 3.894 -8.966 0.258 1.00 0.00 H new ATOM 0 HG12 VAL A 46 2.453 -8.158 0.919 1.00 0.00 H new ATOM 0 HG13 VAL A 46 4.051 -7.857 1.640 1.00 0.00 H new ATOM 0 HG21 VAL A 46 4.985 -10.793 1.512 1.00 0.00 H new ATOM 0 HG22 VAL A 46 5.185 -9.760 2.947 1.00 0.00 H new ATOM 0 HG23 VAL A 46 4.336 -11.318 3.083 1.00 0.00 H new ATOM 676 N VAL A 47 0.283 -8.885 2.589 1.00 0.00 N ATOM 677 CA VAL A 47 -0.874 -8.082 2.210 1.00 0.00 C ATOM 678 C VAL A 47 -1.487 -7.396 3.427 1.00 0.00 C ATOM 679 O VAL A 47 -1.899 -6.237 3.357 1.00 0.00 O ATOM 680 CB VAL A 47 -1.950 -8.939 1.520 1.00 0.00 C ATOM 681 CG1 VAL A 47 -3.208 -8.119 1.273 1.00 0.00 C ATOM 682 CG2 VAL A 47 -1.417 -9.517 0.218 1.00 0.00 C ATOM 0 H VAL A 47 0.161 -9.889 2.458 1.00 0.00 H new ATOM 0 HA VAL A 47 -0.520 -7.326 1.509 1.00 0.00 H new ATOM 0 HB VAL A 47 -2.208 -9.767 2.180 1.00 0.00 H new ATOM 0 HG11 VAL A 47 -3.958 -8.741 0.784 1.00 0.00 H new ATOM 0 HG12 VAL A 47 -3.600 -7.758 2.224 1.00 0.00 H new ATOM 0 HG13 VAL A 47 -2.969 -7.269 0.633 1.00 0.00 H new ATOM 0 HG21 VAL A 47 -2.191 -10.120 -0.256 1.00 0.00 H new ATOM 0 HG22 VAL A 47 -1.130 -8.705 -0.450 1.00 0.00 H new ATOM 0 HG23 VAL A 47 -0.548 -10.141 0.426 1.00 0.00 H new ATOM 692 N LYS A 48 -1.545 -8.118 4.540 1.00 0.00 N ATOM 693 CA LYS A 48 -2.107 -7.580 5.774 1.00 0.00 C ATOM 694 C LYS A 48 -1.343 -6.339 6.224 1.00 0.00 C ATOM 695 O LYS A 48 -1.933 -5.283 6.453 1.00 0.00 O ATOM 696 CB LYS A 48 -2.075 -8.640 6.876 1.00 0.00 C ATOM 697 CG LYS A 48 -3.323 -9.505 6.926 1.00 0.00 C ATOM 698 CD LYS A 48 -3.185 -10.627 7.941 1.00 0.00 C ATOM 699 CE LYS A 48 -3.578 -10.166 9.337 1.00 0.00 C ATOM 700 NZ LYS A 48 -2.977 -11.025 10.395 1.00 0.00 N ATOM 0 H LYS A 48 -1.209 -9.078 4.614 1.00 0.00 H new ATOM 0 HA LYS A 48 -3.142 -7.297 5.580 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -1.205 -9.280 6.727 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -1.947 -8.146 7.839 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -4.185 -8.888 7.180 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -3.514 -9.927 5.939 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -3.812 -11.467 7.644 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -2.156 -10.986 7.951 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -3.258 -9.134 9.482 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -4.664 -10.180 9.432 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -3.269 -10.678 11.331 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -3.302 -12.005 10.272 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -1.940 -10.992 10.321 1.00 0.00 H new ATOM 714 N LYS A 49 -0.027 -6.472 6.346 1.00 0.00 N ATOM 715 CA LYS A 49 0.820 -5.362 6.766 1.00 0.00 C ATOM 716 C LYS A 49 0.554 -4.124 5.916 1.00 0.00 C ATOM 717 O LYS A 49 0.090 -3.101 6.420 1.00 0.00 O ATOM 718 CB LYS A 49 2.296 -5.753 6.669 1.00 0.00 C ATOM 719 CG LYS A 49 2.842 -6.386 7.937 1.00 0.00 C ATOM 720 CD LYS A 49 2.290 -7.788 8.144 1.00 0.00 C ATOM 721 CE LYS A 49 3.208 -8.623 9.024 1.00 0.00 C ATOM 722 NZ LYS A 49 3.235 -8.126 10.426 1.00 0.00 N ATOM 0 H LYS A 49 0.477 -7.339 6.160 1.00 0.00 H new ATOM 0 HA LYS A 49 0.581 -5.128 7.803 1.00 0.00 H new ATOM 0 HB2 LYS A 49 2.425 -6.450 5.841 1.00 0.00 H new ATOM 0 HB3 LYS A 49 2.884 -4.866 6.434 1.00 0.00 H new ATOM 0 HG2 LYS A 49 3.930 -6.427 7.885 1.00 0.00 H new ATOM 0 HG3 LYS A 49 2.587 -5.763 8.794 1.00 0.00 H new ATOM 0 HD2 LYS A 49 1.302 -7.728 8.601 1.00 0.00 H new ATOM 0 HD3 LYS A 49 2.165 -8.278 7.178 1.00 0.00 H new ATOM 0 HE2 LYS A 49 2.876 -9.661 9.013 1.00 0.00 H new ATOM 0 HE3 LYS A 49 4.218 -8.607 8.614 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 3.872 -8.721 10.993 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 3.576 -7.144 10.440 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 2.276 -8.165 10.827 1.00 0.00 H new ATOM 736 N TRP A 50 0.852 -4.224 4.625 1.00 0.00 N ATOM 737 CA TRP A 50 0.642 -3.112 3.705 1.00 0.00 C ATOM 738 C TRP A 50 -0.644 -2.365 4.037 1.00 0.00 C ATOM 739 O TRP A 50 -0.625 -1.158 4.288 1.00 0.00 O ATOM 740 CB TRP A 50 0.594 -3.618 2.262 1.00 0.00 C ATOM 741 CG TRP A 50 0.369 -2.531 1.258 1.00 0.00 C ATOM 742 CD1 TRP A 50 1.325 -1.847 0.560 1.00 0.00 C ATOM 743 CD2 TRP A 50 -0.893 -1.998 0.839 1.00 0.00 C ATOM 744 NE1 TRP A 50 0.733 -0.923 -0.266 1.00 0.00 N ATOM 745 CE2 TRP A 50 -0.627 -0.996 -0.115 1.00 0.00 C ATOM 746 CE3 TRP A 50 -2.221 -2.271 1.176 1.00 0.00 C ATOM 747 CZ2 TRP A 50 -1.640 -0.268 -0.732 1.00 0.00 C ATOM 748 CZ3 TRP A 50 -3.226 -1.548 0.563 1.00 0.00 C ATOM 749 CH2 TRP A 50 -2.932 -0.556 -0.384 1.00 0.00 C ATOM 0 H TRP A 50 1.239 -5.063 4.192 1.00 0.00 H new ATOM 0 HA TRP A 50 1.479 -2.422 3.813 1.00 0.00 H new ATOM 0 HB2 TRP A 50 1.530 -4.127 2.032 1.00 0.00 H new ATOM 0 HB3 TRP A 50 -0.202 -4.357 2.170 1.00 0.00 H new ATOM 0 HD1 TRP A 50 2.389 -2.009 0.646 1.00 0.00 H new ATOM 0 HE1 TRP A 50 1.226 -0.285 -0.891 1.00 0.00 H new ATOM 0 HE3 TRP A 50 -2.458 -3.034 1.903 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 -1.415 0.497 -1.460 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 -4.256 -1.750 0.817 1.00 0.00 H new ATOM 0 HH2 TRP A 50 -3.740 -0.009 -0.847 1.00 0.00 H new ATOM 760 N PHE A 51 -1.760 -3.086 4.037 1.00 0.00 N ATOM 761 CA PHE A 51 -3.057 -2.489 4.337 1.00 0.00 C ATOM 762 C PHE A 51 -2.985 -1.648 5.609 1.00 0.00 C ATOM 763 O PHE A 51 -3.385 -0.484 5.619 1.00 0.00 O ATOM 764 CB PHE A 51 -4.119 -3.578 4.492 1.00 0.00 C ATOM 765 CG PHE A 51 -4.797 -3.941 3.202 1.00 0.00 C ATOM 766 CD1 PHE A 51 -5.542 -3.002 2.506 1.00 0.00 C ATOM 767 CD2 PHE A 51 -4.691 -5.222 2.684 1.00 0.00 C ATOM 768 CE1 PHE A 51 -6.167 -3.331 1.319 1.00 0.00 C ATOM 769 CE2 PHE A 51 -5.313 -5.558 1.496 1.00 0.00 C ATOM 770 CZ PHE A 51 -6.053 -4.612 0.813 1.00 0.00 C ATOM 0 H PHE A 51 -1.793 -4.085 3.833 1.00 0.00 H new ATOM 0 HA PHE A 51 -3.332 -1.839 3.506 1.00 0.00 H new ATOM 0 HB2 PHE A 51 -3.655 -4.470 4.913 1.00 0.00 H new ATOM 0 HB3 PHE A 51 -4.871 -3.242 5.207 1.00 0.00 H new ATOM 0 HD1 PHE A 51 -5.635 -2.000 2.897 1.00 0.00 H new ATOM 0 HD2 PHE A 51 -4.116 -5.966 3.215 1.00 0.00 H new ATOM 0 HE1 PHE A 51 -6.744 -2.589 0.787 1.00 0.00 H new ATOM 0 HE2 PHE A 51 -5.221 -6.559 1.102 1.00 0.00 H new ATOM 0 HZ PHE A 51 -6.541 -4.873 -0.114 1.00 0.00 H new ATOM 780 N GLU A 52 -2.476 -2.247 6.680 1.00 0.00 N ATOM 781 CA GLU A 52 -2.355 -1.555 7.958 1.00 0.00 C ATOM 782 C GLU A 52 -1.407 -0.364 7.843 1.00 0.00 C ATOM 783 O GLU A 52 -1.501 0.595 8.609 1.00 0.00 O ATOM 784 CB GLU A 52 -1.857 -2.515 9.039 1.00 0.00 C ATOM 785 CG GLU A 52 -2.922 -3.478 9.536 1.00 0.00 C ATOM 786 CD GLU A 52 -4.076 -2.770 10.219 1.00 0.00 C ATOM 787 OE1 GLU A 52 -3.839 -2.102 11.249 1.00 0.00 O ATOM 788 OE2 GLU A 52 -5.217 -2.881 9.723 1.00 0.00 O ATOM 0 H GLU A 52 -2.141 -3.210 6.689 1.00 0.00 H new ATOM 0 HA GLU A 52 -3.342 -1.187 8.238 1.00 0.00 H new ATOM 0 HB2 GLU A 52 -1.017 -3.087 8.646 1.00 0.00 H new ATOM 0 HB3 GLU A 52 -1.481 -1.936 9.882 1.00 0.00 H new ATOM 0 HG2 GLU A 52 -3.303 -4.058 8.695 1.00 0.00 H new ATOM 0 HG3 GLU A 52 -2.471 -4.185 10.232 1.00 0.00 H new ATOM 795 N LYS A 53 -0.494 -0.434 6.881 1.00 0.00 N ATOM 796 CA LYS A 53 0.472 0.637 6.663 1.00 0.00 C ATOM 797 C LYS A 53 -0.172 1.812 5.933 1.00 0.00 C ATOM 798 O LYS A 53 0.082 2.970 6.257 1.00 0.00 O ATOM 799 CB LYS A 53 1.667 0.117 5.860 1.00 0.00 C ATOM 800 CG LYS A 53 2.789 -0.432 6.725 1.00 0.00 C ATOM 801 CD LYS A 53 2.528 -1.874 7.127 1.00 0.00 C ATOM 802 CE LYS A 53 3.733 -2.485 7.826 1.00 0.00 C ATOM 803 NZ LYS A 53 3.922 -1.927 9.194 1.00 0.00 N ATOM 0 H LYS A 53 -0.402 -1.221 6.239 1.00 0.00 H new ATOM 0 HA LYS A 53 0.818 0.984 7.637 1.00 0.00 H new ATOM 0 HB2 LYS A 53 1.326 -0.666 5.182 1.00 0.00 H new ATOM 0 HB3 LYS A 53 2.058 0.925 5.242 1.00 0.00 H new ATOM 0 HG2 LYS A 53 3.732 -0.370 6.182 1.00 0.00 H new ATOM 0 HG3 LYS A 53 2.895 0.183 7.619 1.00 0.00 H new ATOM 0 HD2 LYS A 53 1.662 -1.918 7.788 1.00 0.00 H new ATOM 0 HD3 LYS A 53 2.283 -2.461 6.242 1.00 0.00 H new ATOM 0 HE2 LYS A 53 3.607 -3.566 7.889 1.00 0.00 H new ATOM 0 HE3 LYS A 53 4.629 -2.302 7.232 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 4.753 -2.368 9.637 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 4.067 -0.899 9.133 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 3.078 -2.123 9.769 1.00 0.00 H new ATOM 817 N MET A 54 -1.009 1.502 4.948 1.00 0.00 N ATOM 818 CA MET A 54 -1.692 2.533 4.175 1.00 0.00 C ATOM 819 C MET A 54 -2.775 3.210 5.009 1.00 0.00 C ATOM 820 O MET A 54 -2.882 4.435 5.026 1.00 0.00 O ATOM 821 CB MET A 54 -2.308 1.929 2.911 1.00 0.00 C ATOM 822 CG MET A 54 -2.924 2.961 1.982 1.00 0.00 C ATOM 823 SD MET A 54 -4.311 2.304 1.036 1.00 0.00 S ATOM 824 CE MET A 54 -3.668 2.421 -0.632 1.00 0.00 C ATOM 0 H MET A 54 -1.230 0.547 4.667 1.00 0.00 H new ATOM 0 HA MET A 54 -0.956 3.284 3.888 1.00 0.00 H new ATOM 0 HB2 MET A 54 -1.539 1.378 2.370 1.00 0.00 H new ATOM 0 HB3 MET A 54 -3.074 1.208 3.199 1.00 0.00 H new ATOM 0 HG2 MET A 54 -3.261 3.816 2.568 1.00 0.00 H new ATOM 0 HG3 MET A 54 -2.161 3.327 1.295 1.00 0.00 H new ATOM 0 HE1 MET A 54 -4.227 1.751 -1.285 1.00 0.00 H new ATOM 0 HE2 MET A 54 -3.770 3.445 -0.990 1.00 0.00 H new ATOM 0 HE3 MET A 54 -2.615 2.138 -0.637 1.00 0.00 H new ATOM 834 N GLN A 55 -3.576 2.403 5.697 1.00 0.00 N ATOM 835 CA GLN A 55 -4.653 2.927 6.532 1.00 0.00 C ATOM 836 C GLN A 55 -4.098 3.818 7.637 1.00 0.00 C ATOM 837 O GLN A 55 -4.780 4.723 8.119 1.00 0.00 O ATOM 838 CB GLN A 55 -5.457 1.777 7.143 1.00 0.00 C ATOM 839 CG GLN A 55 -6.474 1.173 6.187 1.00 0.00 C ATOM 840 CD GLN A 55 -7.040 -0.139 6.693 1.00 0.00 C ATOM 841 OE1 GLN A 55 -7.747 -0.176 7.700 1.00 0.00 O ATOM 842 NE2 GLN A 55 -6.734 -1.225 5.993 1.00 0.00 N ATOM 0 H GLN A 55 -3.501 1.386 5.694 1.00 0.00 H new ATOM 0 HA GLN A 55 -5.310 3.526 5.902 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -4.769 0.997 7.470 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -5.975 2.138 8.031 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -7.288 1.881 6.034 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -6.004 1.012 5.217 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -6.144 -1.148 5.164 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -7.089 -2.136 6.284 1.00 0.00 H new ATOM 851 N ALA A 56 -2.857 3.556 8.038 1.00 0.00 N ATOM 852 CA ALA A 56 -2.211 4.337 9.086 1.00 0.00 C ATOM 853 C ALA A 56 -1.671 5.652 8.536 1.00 0.00 C ATOM 854 O ALA A 56 -1.582 6.647 9.255 1.00 0.00 O ATOM 855 CB ALA A 56 -1.092 3.532 9.729 1.00 0.00 C ATOM 0 H ALA A 56 -2.280 2.809 7.652 1.00 0.00 H new ATOM 0 HA ALA A 56 -2.958 4.571 9.845 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -0.618 4.127 10.510 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -1.503 2.622 10.166 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -0.352 3.270 8.973 1.00 0.00 H new ATOM 861 N GLY A 57 -1.309 5.650 7.257 1.00 0.00 N ATOM 862 CA GLY A 57 -0.780 6.850 6.633 1.00 0.00 C ATOM 863 C GLY A 57 0.713 6.765 6.388 1.00 0.00 C ATOM 864 O GLY A 57 1.397 7.786 6.331 1.00 0.00 O ATOM 0 H GLY A 57 -1.372 4.839 6.641 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -1.292 7.019 5.685 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -0.993 7.710 7.268 1.00 0.00 H new ATOM 868 N GLN A 58 1.219 5.544 6.244 1.00 0.00 N ATOM 869 CA GLN A 58 2.642 5.332 6.005 1.00 0.00 C ATOM 870 C GLN A 58 2.933 5.220 4.512 1.00 0.00 C ATOM 871 O GLN A 58 3.895 5.804 4.012 1.00 0.00 O ATOM 872 CB GLN A 58 3.117 4.069 6.726 1.00 0.00 C ATOM 873 CG GLN A 58 2.841 4.080 8.220 1.00 0.00 C ATOM 874 CD GLN A 58 3.187 5.405 8.869 1.00 0.00 C ATOM 875 OE1 GLN A 58 4.357 5.713 9.094 1.00 0.00 O ATOM 876 NE2 GLN A 58 2.167 6.200 9.173 1.00 0.00 N ATOM 0 H GLN A 58 0.666 4.688 6.289 1.00 0.00 H new ATOM 0 HA GLN A 58 3.184 6.193 6.398 1.00 0.00 H new ATOM 0 HB2 GLN A 58 2.629 3.202 6.281 1.00 0.00 H new ATOM 0 HB3 GLN A 58 4.188 3.950 6.564 1.00 0.00 H new ATOM 0 HG2 GLN A 58 1.787 3.860 8.392 1.00 0.00 H new ATOM 0 HG3 GLN A 58 3.415 3.286 8.697 1.00 0.00 H new ATOM 0 HE21 GLN A 58 1.212 5.905 8.969 1.00 0.00 H new ATOM 0 HE22 GLN A 58 2.339 7.105 9.610 1.00 0.00 H new ATOM 885 N ILE A 59 2.097 4.467 3.806 1.00 0.00 N ATOM 886 CA ILE A 59 2.266 4.279 2.371 1.00 0.00 C ATOM 887 C ILE A 59 2.076 5.593 1.619 1.00 0.00 C ATOM 888 O ILE A 59 1.039 6.245 1.739 1.00 0.00 O ATOM 889 CB ILE A 59 1.273 3.239 1.818 1.00 0.00 C ATOM 890 CG1 ILE A 59 1.372 1.936 2.615 1.00 0.00 C ATOM 891 CG2 ILE A 59 1.539 2.985 0.342 1.00 0.00 C ATOM 892 CD1 ILE A 59 2.680 1.202 2.414 1.00 0.00 C ATOM 0 H ILE A 59 1.296 3.977 4.204 1.00 0.00 H new ATOM 0 HA ILE A 59 3.283 3.917 2.218 1.00 0.00 H new ATOM 0 HB ILE A 59 0.261 3.632 1.922 1.00 0.00 H new ATOM 0 HG12 ILE A 59 1.248 2.158 3.675 1.00 0.00 H new ATOM 0 HG13 ILE A 59 0.549 1.281 2.328 1.00 0.00 H new ATOM 0 HG21 ILE A 59 0.829 2.248 -0.034 1.00 0.00 H new ATOM 0 HG22 ILE A 59 1.424 3.916 -0.214 1.00 0.00 H new ATOM 0 HG23 ILE A 59 2.554 2.609 0.215 1.00 0.00 H new ATOM 0 HD11 ILE A 59 2.680 0.289 3.009 1.00 0.00 H new ATOM 0 HD12 ILE A 59 2.797 0.949 1.360 1.00 0.00 H new ATOM 0 HD13 ILE A 59 3.507 1.839 2.728 1.00 0.00 H new