USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 317 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 18 LYS NZ :NH3+ 131:sc= -0.0394 (180deg=-0.26) USER MOD Set 1.2: A 22 ASN : amide:sc= -1.45 K(o=-1.5,f=-0.1) USER MOD Single : A 13 GLN : amide:sc= -0.0166 X(o=-0.017,f=-0.031) USER MOD Single : A 14 SER OG : rot 77:sc= 0.439 USER MOD Single : A 15 GLN : amide:sc= -1.06 K(o=-1.1,f=-0.058) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= -1.78 K(o=-1.8,f=-0.45) USER MOD Single : A 29 CYS SG : rot 92:sc= 0.176 USER MOD Single : A 31 TYR OH : rot 120:sc= -0.453 USER MOD Single : A 32 GLN : amide:sc= -1.44 K(o=-1.4,f=-6.4!) USER MOD Single : A 33 GLN : amide:sc= -0.0731 X(o=-0.073,f=-0.24) USER MOD Single : A 38 SER OG : rot 88:sc= 1.24 USER MOD Single : A 39 TYR OH : rot 180:sc= 0.189 USER MOD ----------------------------------------------------------------- ATOM 105 N ARG A 6 13.416 -4.881 6.188 1.00 0.00 N ATOM 106 CA ARG A 6 12.370 -5.637 5.516 1.00 0.00 C ATOM 107 C ARG A 6 11.053 -5.491 6.273 1.00 0.00 C ATOM 108 O ARG A 6 9.996 -5.334 5.669 1.00 0.00 O ATOM 109 CB ARG A 6 12.740 -7.121 5.424 1.00 0.00 C ATOM 110 CG ARG A 6 11.671 -7.968 4.746 1.00 0.00 C ATOM 111 CD ARG A 6 11.788 -7.921 3.231 1.00 0.00 C ATOM 112 NE ARG A 6 12.864 -8.784 2.748 1.00 0.00 N ATOM 113 CZ ARG A 6 12.735 -9.622 1.724 1.00 0.00 C ATOM 114 NH1 ARG A 6 11.615 -9.642 1.011 1.00 0.00 N ATOM 115 NH2 ARG A 6 13.735 -10.431 1.401 1.00 0.00 N ATOM 0 HA ARG A 6 12.261 -5.240 4.507 1.00 0.00 H new ATOM 0 HB2 ARG A 6 13.676 -7.221 4.874 1.00 0.00 H new ATOM 0 HB3 ARG A 6 12.917 -7.507 6.428 1.00 0.00 H new ATOM 0 HG2 ARG A 6 11.757 -9.000 5.085 1.00 0.00 H new ATOM 0 HG3 ARG A 6 10.684 -7.615 5.045 1.00 0.00 H new ATOM 0 HD2 ARG A 6 10.844 -8.230 2.783 1.00 0.00 H new ATOM 0 HD3 ARG A 6 11.972 -6.895 2.911 1.00 0.00 H new ATOM 0 HE ARG A 6 13.765 -8.741 3.224 1.00 0.00 H new ATOM 0 HH11 ARG A 6 10.848 -9.012 1.248 1.00 0.00 H new ATOM 0 HH12 ARG A 6 11.521 -10.287 0.226 1.00 0.00 H new ATOM 0 HH21 ARG A 6 14.602 -10.410 1.938 1.00 0.00 H new ATOM 0 HH22 ARG A 6 13.637 -11.074 0.616 1.00 0.00 H new ATOM 129 N ASP A 7 11.135 -5.544 7.601 1.00 0.00 N ATOM 130 CA ASP A 7 9.954 -5.435 8.464 1.00 0.00 C ATOM 131 C ASP A 7 9.181 -4.155 8.188 1.00 0.00 C ATOM 132 O ASP A 7 7.952 -4.166 8.118 1.00 0.00 O ATOM 133 CB ASP A 7 10.350 -5.479 9.943 1.00 0.00 C ATOM 134 CG ASP A 7 10.686 -6.873 10.427 1.00 0.00 C ATOM 135 OD1 ASP A 7 9.830 -7.778 10.299 1.00 0.00 O ATOM 136 OD2 ASP A 7 11.805 -7.072 10.944 1.00 0.00 O ATOM 0 H ASP A 7 12.012 -5.663 8.108 1.00 0.00 H new ATOM 0 HA ASP A 7 9.313 -6.287 8.238 1.00 0.00 H new ATOM 0 HB2 ASP A 7 11.210 -4.829 10.102 1.00 0.00 H new ATOM 0 HB3 ASP A 7 9.533 -5.080 10.544 1.00 0.00 H new ATOM 141 N ARG A 8 9.908 -3.055 8.017 1.00 0.00 N ATOM 142 CA ARG A 8 9.295 -1.765 7.709 1.00 0.00 C ATOM 143 C ARG A 8 8.482 -1.848 6.415 1.00 0.00 C ATOM 144 O ARG A 8 7.514 -1.113 6.229 1.00 0.00 O ATOM 145 CB ARG A 8 10.371 -0.680 7.576 1.00 0.00 C ATOM 146 CG ARG A 8 11.289 -0.877 6.380 1.00 0.00 C ATOM 147 CD ARG A 8 12.377 0.180 6.314 1.00 0.00 C ATOM 148 NE ARG A 8 13.191 0.041 5.103 1.00 0.00 N ATOM 149 CZ ARG A 8 14.476 0.388 5.015 1.00 0.00 C ATOM 150 NH1 ARG A 8 15.119 0.857 6.080 1.00 0.00 N ATOM 151 NH2 ARG A 8 15.128 0.246 3.864 1.00 0.00 N ATOM 0 H ARG A 8 10.925 -3.030 8.087 1.00 0.00 H new ATOM 0 HA ARG A 8 8.625 -1.504 8.528 1.00 0.00 H new ATOM 0 HB2 ARG A 8 9.886 0.293 7.495 1.00 0.00 H new ATOM 0 HB3 ARG A 8 10.972 -0.662 8.485 1.00 0.00 H new ATOM 0 HG2 ARG A 8 11.747 -1.865 6.434 1.00 0.00 H new ATOM 0 HG3 ARG A 8 10.700 -0.848 5.463 1.00 0.00 H new ATOM 0 HD2 ARG A 8 11.924 1.171 6.337 1.00 0.00 H new ATOM 0 HD3 ARG A 8 13.016 0.101 7.194 1.00 0.00 H new ATOM 0 HE ARG A 8 12.745 -0.347 4.272 1.00 0.00 H new ATOM 0 HH11 ARG A 8 14.630 0.953 6.970 1.00 0.00 H new ATOM 0 HH12 ARG A 8 16.102 1.121 6.007 1.00 0.00 H new ATOM 0 HH21 ARG A 8 14.645 -0.129 3.047 1.00 0.00 H new ATOM 0 HH22 ARG A 8 16.111 0.512 3.798 1.00 0.00 H new ATOM 165 N LEU A 9 8.876 -2.766 5.538 1.00 0.00 N ATOM 166 CA LEU A 9 8.243 -2.926 4.240 1.00 0.00 C ATOM 167 C LEU A 9 7.160 -3.997 4.283 1.00 0.00 C ATOM 168 O LEU A 9 6.213 -3.964 3.507 1.00 0.00 O ATOM 169 CB LEU A 9 9.297 -3.267 3.192 1.00 0.00 C ATOM 170 CG LEU A 9 10.212 -2.103 2.815 1.00 0.00 C ATOM 171 CD1 LEU A 9 11.324 -2.572 1.890 1.00 0.00 C ATOM 172 CD2 LEU A 9 9.406 -0.996 2.163 1.00 0.00 C ATOM 0 H LEU A 9 9.642 -3.417 5.710 1.00 0.00 H new ATOM 0 HA LEU A 9 7.763 -1.985 3.970 1.00 0.00 H new ATOM 0 HB2 LEU A 9 9.909 -4.089 3.564 1.00 0.00 H new ATOM 0 HB3 LEU A 9 8.795 -3.625 2.293 1.00 0.00 H new ATOM 0 HG LEU A 9 10.670 -1.712 3.724 1.00 0.00 H new ATOM 0 HD11 LEU A 9 11.964 -1.728 1.634 1.00 0.00 H new ATOM 0 HD12 LEU A 9 11.916 -3.337 2.392 1.00 0.00 H new ATOM 0 HD13 LEU A 9 10.890 -2.987 0.981 1.00 0.00 H new ATOM 0 HD21 LEU A 9 10.068 -0.171 1.898 1.00 0.00 H new ATOM 0 HD22 LEU A 9 8.925 -1.378 1.263 1.00 0.00 H new ATOM 0 HD23 LEU A 9 8.645 -0.642 2.859 1.00 0.00 H new ATOM 184 N GLU A 10 7.305 -4.941 5.202 1.00 0.00 N ATOM 185 CA GLU A 10 6.277 -5.949 5.435 1.00 0.00 C ATOM 186 C GLU A 10 5.034 -5.266 5.989 1.00 0.00 C ATOM 187 O GLU A 10 3.897 -5.623 5.666 1.00 0.00 O ATOM 188 CB GLU A 10 6.812 -7.013 6.409 1.00 0.00 C ATOM 189 CG GLU A 10 5.876 -8.191 6.664 1.00 0.00 C ATOM 190 CD GLU A 10 4.836 -7.912 7.734 1.00 0.00 C ATOM 191 OE1 GLU A 10 5.221 -7.490 8.848 1.00 0.00 O ATOM 192 OE2 GLU A 10 3.631 -8.133 7.477 1.00 0.00 O ATOM 0 H GLU A 10 8.126 -5.031 5.800 1.00 0.00 H new ATOM 0 HA GLU A 10 6.014 -6.448 4.502 1.00 0.00 H new ATOM 0 HB2 GLU A 10 7.755 -7.397 6.020 1.00 0.00 H new ATOM 0 HB3 GLU A 10 7.032 -6.532 7.362 1.00 0.00 H new ATOM 0 HG2 GLU A 10 5.370 -8.451 5.734 1.00 0.00 H new ATOM 0 HG3 GLU A 10 6.467 -9.058 6.959 1.00 0.00 H new ATOM 199 N ARG A 11 5.269 -4.244 6.796 1.00 0.00 N ATOM 200 CA ARG A 11 4.190 -3.471 7.378 1.00 0.00 C ATOM 201 C ARG A 11 3.712 -2.429 6.382 1.00 0.00 C ATOM 202 O ARG A 11 2.533 -2.114 6.339 1.00 0.00 O ATOM 203 CB ARG A 11 4.625 -2.806 8.685 1.00 0.00 C ATOM 204 CG ARG A 11 5.201 -3.788 9.691 1.00 0.00 C ATOM 205 CD ARG A 11 5.123 -3.268 11.120 1.00 0.00 C ATOM 206 NE ARG A 11 5.749 -1.954 11.287 1.00 0.00 N ATOM 207 CZ ARG A 11 6.480 -1.611 12.349 1.00 0.00 C ATOM 208 NH1 ARG A 11 6.804 -2.524 13.256 1.00 0.00 N ATOM 209 NH2 ARG A 11 6.927 -0.368 12.477 1.00 0.00 N ATOM 0 H ARG A 11 6.203 -3.931 7.062 1.00 0.00 H new ATOM 0 HA ARG A 11 3.368 -4.147 7.612 1.00 0.00 H new ATOM 0 HB2 ARG A 11 5.370 -2.041 8.466 1.00 0.00 H new ATOM 0 HB3 ARG A 11 3.769 -2.299 9.130 1.00 0.00 H new ATOM 0 HG2 ARG A 11 4.663 -4.733 9.621 1.00 0.00 H new ATOM 0 HG3 ARG A 11 6.241 -3.994 9.439 1.00 0.00 H new ATOM 0 HD2 ARG A 11 4.077 -3.207 11.422 1.00 0.00 H new ATOM 0 HD3 ARG A 11 5.606 -3.982 11.787 1.00 0.00 H new ATOM 0 HE ARG A 11 5.618 -1.262 10.549 1.00 0.00 H new ATOM 0 HH11 ARG A 11 6.494 -3.489 13.142 1.00 0.00 H new ATOM 0 HH12 ARG A 11 7.363 -2.261 14.068 1.00 0.00 H new ATOM 0 HH21 ARG A 11 6.712 0.327 11.763 1.00 0.00 H new ATOM 0 HH22 ARG A 11 7.486 -0.108 13.290 1.00 0.00 H new ATOM 223 N ALA A 12 4.639 -1.912 5.574 1.00 0.00 N ATOM 224 CA ALA A 12 4.289 -1.009 4.479 1.00 0.00 C ATOM 225 C ALA A 12 3.420 -1.729 3.461 1.00 0.00 C ATOM 226 O ALA A 12 2.529 -1.138 2.861 1.00 0.00 O ATOM 227 CB ALA A 12 5.541 -0.460 3.804 1.00 0.00 C ATOM 0 H ALA A 12 5.637 -2.104 5.658 1.00 0.00 H new ATOM 0 HA ALA A 12 3.729 -0.171 4.895 1.00 0.00 H new ATOM 0 HB1 ALA A 12 5.253 0.209 2.993 1.00 0.00 H new ATOM 0 HB2 ALA A 12 6.137 0.089 4.533 1.00 0.00 H new ATOM 0 HB3 ALA A 12 6.129 -1.285 3.402 1.00 0.00 H new ATOM 233 N GLN A 13 3.679 -3.017 3.285 1.00 0.00 N ATOM 234 CA GLN A 13 2.897 -3.839 2.368 1.00 0.00 C ATOM 235 C GLN A 13 1.455 -3.928 2.859 1.00 0.00 C ATOM 236 O GLN A 13 0.503 -3.724 2.102 1.00 0.00 O ATOM 237 CB GLN A 13 3.511 -5.238 2.266 1.00 0.00 C ATOM 238 CG GLN A 13 2.766 -6.185 1.337 1.00 0.00 C ATOM 239 CD GLN A 13 2.792 -5.738 -0.107 1.00 0.00 C ATOM 240 OE1 GLN A 13 1.918 -5.000 -0.562 1.00 0.00 O ATOM 241 NE2 GLN A 13 3.786 -6.201 -0.845 1.00 0.00 N ATOM 0 H GLN A 13 4.426 -3.518 3.766 1.00 0.00 H new ATOM 0 HA GLN A 13 2.906 -3.382 1.379 1.00 0.00 H new ATOM 0 HB2 GLN A 13 4.541 -5.145 1.921 1.00 0.00 H new ATOM 0 HB3 GLN A 13 3.547 -5.679 3.262 1.00 0.00 H new ATOM 0 HG2 GLN A 13 3.206 -7.179 1.412 1.00 0.00 H new ATOM 0 HG3 GLN A 13 1.731 -6.269 1.667 1.00 0.00 H new ATOM 0 HE21 GLN A 13 4.490 -6.810 -0.428 1.00 0.00 H new ATOM 0 HE22 GLN A 13 3.849 -5.949 -1.831 1.00 0.00 H new ATOM 250 N SER A 14 1.310 -4.207 4.148 1.00 0.00 N ATOM 251 CA SER A 14 0.002 -4.325 4.769 1.00 0.00 C ATOM 252 C SER A 14 -0.659 -2.952 4.880 1.00 0.00 C ATOM 253 O SER A 14 -1.854 -2.801 4.617 1.00 0.00 O ATOM 254 CB SER A 14 0.144 -4.959 6.154 1.00 0.00 C ATOM 255 OG SER A 14 0.973 -6.113 6.101 1.00 0.00 O ATOM 0 H SER A 14 2.091 -4.357 4.787 1.00 0.00 H new ATOM 0 HA SER A 14 -0.629 -4.962 4.149 1.00 0.00 H new ATOM 0 HB2 SER A 14 0.567 -4.234 6.849 1.00 0.00 H new ATOM 0 HB3 SER A 14 -0.840 -5.230 6.537 1.00 0.00 H new ATOM 0 HG SER A 14 1.913 -5.839 6.051 1.00 0.00 H new ATOM 261 N GLN A 15 0.131 -1.952 5.262 1.00 0.00 N ATOM 262 CA GLN A 15 -0.355 -0.586 5.399 1.00 0.00 C ATOM 263 C GLN A 15 -0.822 -0.049 4.057 1.00 0.00 C ATOM 264 O GLN A 15 -1.855 0.605 3.974 1.00 0.00 O ATOM 265 CB GLN A 15 0.745 0.321 5.957 1.00 0.00 C ATOM 266 CG GLN A 15 0.275 1.737 6.257 1.00 0.00 C ATOM 267 CD GLN A 15 -0.770 1.793 7.353 1.00 0.00 C ATOM 268 OE1 GLN A 15 -1.646 2.656 7.349 1.00 0.00 O ATOM 269 NE2 GLN A 15 -0.671 0.891 8.318 1.00 0.00 N ATOM 0 H GLN A 15 1.120 -2.067 5.484 1.00 0.00 H new ATOM 0 HA GLN A 15 -1.197 -0.595 6.092 1.00 0.00 H new ATOM 0 HB2 GLN A 15 1.141 -0.122 6.871 1.00 0.00 H new ATOM 0 HB3 GLN A 15 1.566 0.364 5.242 1.00 0.00 H new ATOM 0 HG2 GLN A 15 1.132 2.345 6.548 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -0.135 2.178 5.349 1.00 0.00 H new ATOM 0 HE21 GLN A 15 0.069 0.190 8.287 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -1.335 0.897 9.092 1.00 0.00 H new ATOM 278 N GLY A 16 -0.056 -0.337 3.012 1.00 0.00 N ATOM 279 CA GLY A 16 -0.407 0.104 1.678 1.00 0.00 C ATOM 280 C GLY A 16 -1.740 -0.445 1.233 1.00 0.00 C ATOM 281 O GLY A 16 -2.540 0.264 0.623 1.00 0.00 O ATOM 0 H GLY A 16 0.810 -0.873 3.068 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -0.437 1.193 1.653 1.00 0.00 H new ATOM 0 HA3 GLY A 16 0.367 -0.210 0.977 1.00 0.00 H new ATOM 285 N TYR A 17 -1.992 -1.710 1.551 1.00 0.00 N ATOM 286 CA TYR A 17 -3.262 -2.335 1.223 1.00 0.00 C ATOM 287 C TYR A 17 -4.401 -1.603 1.923 1.00 0.00 C ATOM 288 O TYR A 17 -5.375 -1.203 1.290 1.00 0.00 O ATOM 289 CB TYR A 17 -3.250 -3.815 1.614 1.00 0.00 C ATOM 290 CG TYR A 17 -4.530 -4.542 1.268 1.00 0.00 C ATOM 291 CD1 TYR A 17 -4.857 -4.821 -0.052 1.00 0.00 C ATOM 292 CD2 TYR A 17 -5.414 -4.940 2.262 1.00 0.00 C ATOM 293 CE1 TYR A 17 -6.030 -5.476 -0.372 1.00 0.00 C ATOM 294 CE2 TYR A 17 -6.588 -5.596 1.951 1.00 0.00 C ATOM 295 CZ TYR A 17 -6.891 -5.861 0.633 1.00 0.00 C ATOM 296 OH TYR A 17 -8.065 -6.506 0.322 1.00 0.00 O ATOM 0 H TYR A 17 -1.333 -2.320 2.035 1.00 0.00 H new ATOM 0 HA TYR A 17 -3.416 -2.270 0.146 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -2.416 -4.308 1.115 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -3.073 -3.898 2.686 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -4.183 -4.521 -0.841 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -5.179 -4.733 3.296 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -6.271 -5.685 -1.404 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -7.265 -5.900 2.736 1.00 0.00 H new ATOM 0 HH TYR A 17 -8.555 -6.708 1.146 1.00 0.00 H new ATOM 306 N LYS A 18 -4.261 -1.404 3.227 1.00 0.00 N ATOM 307 CA LYS A 18 -5.267 -0.693 4.001 1.00 0.00 C ATOM 308 C LYS A 18 -5.385 0.751 3.518 1.00 0.00 C ATOM 309 O LYS A 18 -6.476 1.310 3.475 1.00 0.00 O ATOM 310 CB LYS A 18 -4.907 -0.722 5.489 1.00 0.00 C ATOM 311 CG LYS A 18 -5.953 -0.082 6.386 1.00 0.00 C ATOM 312 CD LYS A 18 -5.526 -0.102 7.844 1.00 0.00 C ATOM 313 CE LYS A 18 -6.590 0.510 8.739 1.00 0.00 C ATOM 314 NZ LYS A 18 -7.869 -0.257 8.697 1.00 0.00 N ATOM 0 H LYS A 18 -3.460 -1.726 3.770 1.00 0.00 H new ATOM 0 HA LYS A 18 -6.228 -1.188 3.861 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -4.761 -1.757 5.798 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.956 -0.210 5.633 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -6.124 0.947 6.070 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -6.900 -0.610 6.276 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -5.333 -1.129 8.155 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -4.591 0.447 7.959 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -6.223 0.546 9.765 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -6.775 1.539 8.430 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -8.196 -0.440 9.667 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -8.588 0.295 8.188 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -7.716 -1.161 8.207 1.00 0.00 H new ATOM 328 N ALA A 19 -4.258 1.340 3.139 1.00 0.00 N ATOM 329 CA ALA A 19 -4.238 2.700 2.618 1.00 0.00 C ATOM 330 C ALA A 19 -4.948 2.780 1.271 1.00 0.00 C ATOM 331 O ALA A 19 -5.417 3.839 0.867 1.00 0.00 O ATOM 332 CB ALA A 19 -2.813 3.206 2.500 1.00 0.00 C ATOM 0 H ALA A 19 -3.342 0.894 3.183 1.00 0.00 H new ATOM 0 HA ALA A 19 -4.774 3.338 3.321 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -2.819 4.223 2.109 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.341 3.198 3.483 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -2.253 2.561 1.823 1.00 0.00 H new ATOM 338 N GLY A 20 -5.026 1.659 0.585 1.00 0.00 N ATOM 339 CA GLY A 20 -5.780 1.601 -0.646 1.00 0.00 C ATOM 340 C GLY A 20 -7.247 1.865 -0.405 1.00 0.00 C ATOM 341 O GLY A 20 -7.892 2.594 -1.160 1.00 0.00 O ATOM 0 H GLY A 20 -4.580 0.783 0.857 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -5.387 2.335 -1.350 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -5.656 0.620 -1.105 1.00 0.00 H new ATOM 345 N LEU A 21 -7.770 1.279 0.661 1.00 0.00 N ATOM 346 CA LEU A 21 -9.165 1.467 1.030 1.00 0.00 C ATOM 347 C LEU A 21 -9.327 2.721 1.886 1.00 0.00 C ATOM 348 O LEU A 21 -10.082 3.633 1.553 1.00 0.00 O ATOM 349 CB LEU A 21 -9.696 0.257 1.817 1.00 0.00 C ATOM 350 CG LEU A 21 -9.670 -1.108 1.111 1.00 0.00 C ATOM 351 CD1 LEU A 21 -9.872 -0.972 -0.391 1.00 0.00 C ATOM 352 CD2 LEU A 21 -8.385 -1.854 1.425 1.00 0.00 C ATOM 0 H LEU A 21 -7.247 0.667 1.288 1.00 0.00 H new ATOM 0 HA LEU A 21 -9.736 1.574 0.108 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -9.117 0.172 2.737 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -10.726 0.468 2.106 1.00 0.00 H new ATOM 0 HG LEU A 21 -10.506 -1.692 1.496 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -9.847 -1.959 -0.852 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -10.837 -0.504 -0.587 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -9.077 -0.355 -0.811 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -8.389 -2.817 0.914 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -7.531 -1.267 1.086 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -8.311 -2.014 2.501 1.00 0.00 H new ATOM 364 N ASN A 22 -8.583 2.756 2.981 1.00 0.00 N ATOM 365 CA ASN A 22 -8.745 3.773 4.008 1.00 0.00 C ATOM 366 C ASN A 22 -7.837 4.971 3.788 1.00 0.00 C ATOM 367 O ASN A 22 -8.209 6.099 4.103 1.00 0.00 O ATOM 368 CB ASN A 22 -8.433 3.175 5.379 1.00 0.00 C ATOM 369 CG ASN A 22 -9.543 2.302 5.941 1.00 0.00 C ATOM 370 OD1 ASN A 22 -9.675 2.160 7.155 1.00 0.00 O ATOM 371 ND2 ASN A 22 -10.353 1.720 5.073 1.00 0.00 N ATOM 0 H ASN A 22 -7.848 2.078 3.183 1.00 0.00 H new ATOM 0 HA ASN A 22 -9.779 4.115 3.956 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -7.521 2.583 5.306 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -8.232 3.985 6.080 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -11.117 1.131 5.404 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -10.214 1.860 4.072 1.00 0.00 H new ATOM 378 N GLY A 23 -6.650 4.734 3.248 1.00 0.00 N ATOM 379 CA GLY A 23 -5.660 5.796 3.161 1.00 0.00 C ATOM 380 C GLY A 23 -5.949 6.762 2.034 1.00 0.00 C ATOM 381 O GLY A 23 -5.425 7.878 2.012 1.00 0.00 O ATOM 0 H GLY A 23 -6.353 3.834 2.871 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -5.632 6.341 4.105 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.673 5.358 3.016 1.00 0.00 H new ATOM 385 N ARG A 24 -6.800 6.319 1.117 1.00 0.00 N ATOM 386 CA ARG A 24 -7.211 7.102 -0.049 1.00 0.00 C ATOM 387 C ARG A 24 -6.049 7.346 -1.018 1.00 0.00 C ATOM 388 O ARG A 24 -5.971 6.721 -2.076 1.00 0.00 O ATOM 389 CB ARG A 24 -7.840 8.427 0.390 1.00 0.00 C ATOM 390 CG ARG A 24 -8.277 9.312 -0.765 1.00 0.00 C ATOM 391 CD ARG A 24 -8.939 10.584 -0.269 1.00 0.00 C ATOM 392 NE ARG A 24 -9.344 11.454 -1.371 1.00 0.00 N ATOM 393 CZ ARG A 24 -10.546 12.021 -1.471 1.00 0.00 C ATOM 394 NH1 ARG A 24 -11.468 11.797 -0.541 1.00 0.00 N ATOM 395 NH2 ARG A 24 -10.818 12.816 -2.496 1.00 0.00 N ATOM 0 H ARG A 24 -7.231 5.396 1.160 1.00 0.00 H new ATOM 0 HA ARG A 24 -7.959 6.519 -0.586 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -8.704 8.217 1.021 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -7.123 8.973 1.003 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -7.412 9.566 -1.378 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -8.971 8.764 -1.403 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -9.812 10.328 0.331 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -8.250 11.121 0.383 1.00 0.00 H new ATOM 0 HE ARG A 24 -8.665 11.639 -2.109 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -11.256 11.190 0.251 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -12.387 12.232 -0.619 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -10.108 12.993 -3.207 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -11.737 13.251 -2.574 1.00 0.00 H new ATOM 409 N SER A 25 -5.143 8.231 -0.641 1.00 0.00 N ATOM 410 CA SER A 25 -4.074 8.666 -1.529 1.00 0.00 C ATOM 411 C SER A 25 -2.762 7.952 -1.232 1.00 0.00 C ATOM 412 O SER A 25 -2.615 7.282 -0.207 1.00 0.00 O ATOM 413 CB SER A 25 -3.864 10.168 -1.374 1.00 0.00 C ATOM 414 OG SER A 25 -5.056 10.885 -1.648 1.00 0.00 O ATOM 0 H SER A 25 -5.125 8.667 0.281 1.00 0.00 H new ATOM 0 HA SER A 25 -4.372 8.421 -2.548 1.00 0.00 H new ATOM 0 HB2 SER A 25 -3.529 10.388 -0.360 1.00 0.00 H new ATOM 0 HB3 SER A 25 -3.075 10.499 -2.049 1.00 0.00 H new ATOM 0 HG SER A 25 -4.893 11.845 -1.539 1.00 0.00 H new ATOM 420 N GLN A 26 -1.802 8.129 -2.134 1.00 0.00 N ATOM 421 CA GLN A 26 -0.457 7.592 -1.955 1.00 0.00 C ATOM 422 C GLN A 26 0.339 8.494 -1.024 1.00 0.00 C ATOM 423 O GLN A 26 1.464 8.182 -0.631 1.00 0.00 O ATOM 424 CB GLN A 26 0.241 7.486 -3.305 1.00 0.00 C ATOM 425 CG GLN A 26 -0.631 6.846 -4.369 1.00 0.00 C ATOM 426 CD GLN A 26 0.000 6.854 -5.747 1.00 0.00 C ATOM 427 OE1 GLN A 26 -0.693 6.899 -6.762 1.00 0.00 O ATOM 428 NE2 GLN A 26 1.320 6.816 -5.795 1.00 0.00 N ATOM 0 H GLN A 26 -1.932 8.645 -3.004 1.00 0.00 H new ATOM 0 HA GLN A 26 -0.524 6.598 -1.513 1.00 0.00 H new ATOM 0 HB2 GLN A 26 0.537 8.482 -3.635 1.00 0.00 H new ATOM 0 HB3 GLN A 26 1.155 6.903 -3.192 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -0.846 5.817 -4.082 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -1.585 7.371 -4.411 1.00 0.00 H new ATOM 0 HE21 GLN A 26 1.861 6.779 -4.931 1.00 0.00 H new ATOM 0 HE22 GLN A 26 1.798 6.824 -6.696 1.00 0.00 H new ATOM 437 N GLU A 27 -0.265 9.626 -0.687 1.00 0.00 N ATOM 438 CA GLU A 27 0.303 10.566 0.265 1.00 0.00 C ATOM 439 C GLU A 27 0.421 9.916 1.640 1.00 0.00 C ATOM 440 O GLU A 27 1.188 10.359 2.495 1.00 0.00 O ATOM 441 CB GLU A 27 -0.589 11.807 0.351 1.00 0.00 C ATOM 442 CG GLU A 27 -0.066 12.876 1.296 1.00 0.00 C ATOM 443 CD GLU A 27 -1.090 13.950 1.592 1.00 0.00 C ATOM 444 OE1 GLU A 27 -1.205 14.910 0.802 1.00 0.00 O ATOM 445 OE2 GLU A 27 -1.787 13.842 2.624 1.00 0.00 O ATOM 0 H GLU A 27 -1.165 9.917 -1.068 1.00 0.00 H new ATOM 0 HA GLU A 27 1.298 10.857 -0.071 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -0.694 12.236 -0.645 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -1.585 11.505 0.675 1.00 0.00 H new ATOM 0 HG2 GLU A 27 0.243 12.408 2.231 1.00 0.00 H new ATOM 0 HG3 GLU A 27 0.821 13.336 0.861 1.00 0.00 H new ATOM 452 N ALA A 28 -0.333 8.844 1.831 1.00 0.00 N ATOM 453 CA ALA A 28 -0.388 8.145 3.104 1.00 0.00 C ATOM 454 C ALA A 28 0.782 7.174 3.267 1.00 0.00 C ATOM 455 O ALA A 28 0.678 6.186 3.991 1.00 0.00 O ATOM 456 CB ALA A 28 -1.715 7.412 3.215 1.00 0.00 C ATOM 0 H ALA A 28 -0.924 8.435 1.107 1.00 0.00 H new ATOM 0 HA ALA A 28 -0.307 8.878 3.906 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -1.761 6.886 4.168 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -2.533 8.130 3.157 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -1.803 6.694 2.400 1.00 0.00 H new ATOM 462 N CYS A 29 1.897 7.464 2.604 1.00 0.00 N ATOM 463 CA CYS A 29 3.091 6.631 2.706 1.00 0.00 C ATOM 464 C CYS A 29 4.219 7.382 3.422 1.00 0.00 C ATOM 465 O CYS A 29 5.094 7.970 2.785 1.00 0.00 O ATOM 466 CB CYS A 29 3.547 6.191 1.311 1.00 0.00 C ATOM 467 SG CYS A 29 4.893 4.984 1.319 1.00 0.00 S ATOM 0 H CYS A 29 1.999 8.271 1.989 1.00 0.00 H new ATOM 0 HA CYS A 29 2.845 5.746 3.293 1.00 0.00 H new ATOM 0 HB2 CYS A 29 2.695 5.766 0.780 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.865 7.070 0.751 1.00 0.00 H new ATOM 0 HG CYS A 29 4.398 3.782 1.310 1.00 0.00 H new ATOM 473 N PRO A 30 4.189 7.403 4.765 1.00 0.00 N ATOM 474 CA PRO A 30 5.186 8.103 5.583 1.00 0.00 C ATOM 475 C PRO A 30 6.360 7.218 6.015 1.00 0.00 C ATOM 476 O PRO A 30 6.877 7.366 7.125 1.00 0.00 O ATOM 477 CB PRO A 30 4.349 8.482 6.800 1.00 0.00 C ATOM 478 CG PRO A 30 3.435 7.317 6.989 1.00 0.00 C ATOM 479 CD PRO A 30 3.142 6.787 5.606 1.00 0.00 C ATOM 0 HA PRO A 30 5.659 8.927 5.049 1.00 0.00 H new ATOM 0 HB2 PRO A 30 4.973 8.646 7.678 1.00 0.00 H new ATOM 0 HB3 PRO A 30 3.791 9.403 6.629 1.00 0.00 H new ATOM 0 HG2 PRO A 30 3.902 6.552 7.609 1.00 0.00 H new ATOM 0 HG3 PRO A 30 2.517 7.619 7.493 1.00 0.00 H new ATOM 0 HD2 PRO A 30 3.193 5.699 5.575 1.00 0.00 H new ATOM 0 HD3 PRO A 30 2.143 7.069 5.273 1.00 0.00 H new ATOM 487 N TYR A 31 6.797 6.317 5.147 1.00 0.00 N ATOM 488 CA TYR A 31 7.809 5.337 5.533 1.00 0.00 C ATOM 489 C TYR A 31 9.134 5.550 4.808 1.00 0.00 C ATOM 490 O TYR A 31 10.166 5.767 5.439 1.00 0.00 O ATOM 491 CB TYR A 31 7.286 3.921 5.283 1.00 0.00 C ATOM 492 CG TYR A 31 6.038 3.607 6.078 1.00 0.00 C ATOM 493 CD1 TYR A 31 6.107 3.398 7.449 1.00 0.00 C ATOM 494 CD2 TYR A 31 4.792 3.542 5.466 1.00 0.00 C ATOM 495 CE1 TYR A 31 4.971 3.130 8.188 1.00 0.00 C ATOM 496 CE2 TYR A 31 3.649 3.281 6.201 1.00 0.00 C ATOM 497 CZ TYR A 31 3.746 3.073 7.561 1.00 0.00 C ATOM 498 OH TYR A 31 2.609 2.818 8.300 1.00 0.00 O ATOM 0 H TYR A 31 6.474 6.242 4.183 1.00 0.00 H new ATOM 0 HA TYR A 31 8.005 5.472 6.597 1.00 0.00 H new ATOM 0 HB2 TYR A 31 7.074 3.799 4.221 1.00 0.00 H new ATOM 0 HB3 TYR A 31 8.064 3.201 5.538 1.00 0.00 H new ATOM 0 HD1 TYR A 31 7.065 3.446 7.946 1.00 0.00 H new ATOM 0 HD2 TYR A 31 4.715 3.698 4.400 1.00 0.00 H new ATOM 0 HE1 TYR A 31 5.043 2.966 9.253 1.00 0.00 H new ATOM 0 HE2 TYR A 31 2.687 3.240 5.713 1.00 0.00 H new ATOM 0 HH TYR A 31 1.986 3.570 8.212 1.00 0.00 H new ATOM 508 N GLN A 32 9.097 5.493 3.490 1.00 0.00 N ATOM 509 CA GLN A 32 10.298 5.571 2.672 1.00 0.00 C ATOM 510 C GLN A 32 9.875 5.962 1.260 1.00 0.00 C ATOM 511 O GLN A 32 8.680 6.114 1.006 1.00 0.00 O ATOM 512 CB GLN A 32 11.029 4.209 2.698 1.00 0.00 C ATOM 513 CG GLN A 32 12.354 4.151 1.943 1.00 0.00 C ATOM 514 CD GLN A 32 13.430 5.053 2.524 1.00 0.00 C ATOM 515 OE1 GLN A 32 13.140 6.084 3.123 1.00 0.00 O ATOM 516 NE2 GLN A 32 14.683 4.669 2.341 1.00 0.00 N ATOM 0 H GLN A 32 8.235 5.391 2.954 1.00 0.00 H new ATOM 0 HA GLN A 32 10.993 6.319 3.055 1.00 0.00 H new ATOM 0 HB2 GLN A 32 11.213 3.937 3.737 1.00 0.00 H new ATOM 0 HB3 GLN A 32 10.363 3.453 2.283 1.00 0.00 H new ATOM 0 HG2 GLN A 32 12.716 3.123 1.942 1.00 0.00 H new ATOM 0 HG3 GLN A 32 12.182 4.429 0.903 1.00 0.00 H new ATOM 0 HE21 GLN A 32 14.883 3.805 1.837 1.00 0.00 H new ATOM 0 HE22 GLN A 32 15.449 5.237 2.704 1.00 0.00 H new ATOM 525 N GLN A 33 10.814 6.144 0.350 1.00 0.00 N ATOM 526 CA GLN A 33 10.462 6.478 -1.012 1.00 0.00 C ATOM 527 C GLN A 33 10.469 5.255 -1.923 1.00 0.00 C ATOM 528 O GLN A 33 9.418 4.697 -2.230 1.00 0.00 O ATOM 529 CB GLN A 33 11.422 7.521 -1.554 1.00 0.00 C ATOM 530 CG GLN A 33 11.257 8.898 -0.938 1.00 0.00 C ATOM 531 CD GLN A 33 9.945 9.549 -1.319 1.00 0.00 C ATOM 532 OE1 GLN A 33 8.933 9.382 -0.643 1.00 0.00 O ATOM 533 NE2 GLN A 33 9.958 10.301 -2.406 1.00 0.00 N ATOM 0 H GLN A 33 11.815 6.067 0.529 1.00 0.00 H new ATOM 0 HA GLN A 33 9.447 6.876 -0.998 1.00 0.00 H new ATOM 0 HB2 GLN A 33 12.444 7.180 -1.386 1.00 0.00 H new ATOM 0 HB3 GLN A 33 11.285 7.599 -2.633 1.00 0.00 H new ATOM 0 HG2 GLN A 33 11.317 8.817 0.147 1.00 0.00 H new ATOM 0 HG3 GLN A 33 12.082 9.536 -1.256 1.00 0.00 H new ATOM 0 HE21 GLN A 33 10.821 10.413 -2.938 1.00 0.00 H new ATOM 0 HE22 GLN A 33 9.105 10.769 -2.712 1.00 0.00 H new ATOM 542 N VAL A 34 11.652 4.815 -2.315 1.00 0.00 N ATOM 543 CA VAL A 34 11.783 3.757 -3.306 1.00 0.00 C ATOM 544 C VAL A 34 11.404 2.412 -2.707 1.00 0.00 C ATOM 545 O VAL A 34 10.600 1.665 -3.276 1.00 0.00 O ATOM 546 CB VAL A 34 13.220 3.680 -3.861 1.00 0.00 C ATOM 547 CG1 VAL A 34 13.337 2.567 -4.887 1.00 0.00 C ATOM 548 CG2 VAL A 34 13.633 5.018 -4.457 1.00 0.00 C ATOM 0 H VAL A 34 12.539 5.174 -1.962 1.00 0.00 H new ATOM 0 HA VAL A 34 11.104 3.995 -4.125 1.00 0.00 H new ATOM 0 HB VAL A 34 13.898 3.452 -3.038 1.00 0.00 H new ATOM 0 HG11 VAL A 34 14.358 2.528 -5.267 1.00 0.00 H new ATOM 0 HG12 VAL A 34 13.087 1.614 -4.420 1.00 0.00 H new ATOM 0 HG13 VAL A 34 12.650 2.758 -5.711 1.00 0.00 H new ATOM 0 HG21 VAL A 34 14.649 4.946 -4.844 1.00 0.00 H new ATOM 0 HG22 VAL A 34 12.954 5.280 -5.268 1.00 0.00 H new ATOM 0 HG23 VAL A 34 13.592 5.788 -3.686 1.00 0.00 H new ATOM 558 N ASP A 35 11.969 2.130 -1.542 1.00 0.00 N ATOM 559 CA ASP A 35 11.706 0.882 -0.835 1.00 0.00 C ATOM 560 C ASP A 35 10.219 0.775 -0.567 1.00 0.00 C ATOM 561 O ASP A 35 9.546 -0.193 -0.950 1.00 0.00 O ATOM 562 CB ASP A 35 12.450 0.846 0.510 1.00 0.00 C ATOM 563 CG ASP A 35 13.943 1.072 0.390 1.00 0.00 C ATOM 564 OD1 ASP A 35 14.351 2.213 0.079 1.00 0.00 O ATOM 565 OD2 ASP A 35 14.713 0.119 0.634 1.00 0.00 O ATOM 0 H ASP A 35 12.618 2.754 -1.062 1.00 0.00 H new ATOM 0 HA ASP A 35 12.052 0.053 -1.452 1.00 0.00 H new ATOM 0 HB2 ASP A 35 12.029 1.606 1.168 1.00 0.00 H new ATOM 0 HB3 ASP A 35 12.275 -0.119 0.985 1.00 0.00 H new ATOM 570 N ALA A 36 9.716 1.819 0.068 1.00 0.00 N ATOM 571 CA ALA A 36 8.335 1.885 0.474 1.00 0.00 C ATOM 572 C ALA A 36 7.407 1.703 -0.702 1.00 0.00 C ATOM 573 O ALA A 36 6.588 0.808 -0.689 1.00 0.00 O ATOM 574 CB ALA A 36 8.067 3.200 1.158 1.00 0.00 C ATOM 0 H ALA A 36 10.261 2.645 0.315 1.00 0.00 H new ATOM 0 HA ALA A 36 8.144 1.071 1.173 1.00 0.00 H new ATOM 0 HB1 ALA A 36 7.022 3.245 1.463 1.00 0.00 H new ATOM 0 HB2 ALA A 36 8.706 3.290 2.037 1.00 0.00 H new ATOM 0 HB3 ALA A 36 8.280 4.018 0.470 1.00 0.00 H new ATOM 580 N ARG A 37 7.557 2.520 -1.731 1.00 0.00 N ATOM 581 CA ARG A 37 6.630 2.495 -2.856 1.00 0.00 C ATOM 582 C ARG A 37 6.628 1.138 -3.559 1.00 0.00 C ATOM 583 O ARG A 37 5.621 0.749 -4.142 1.00 0.00 O ATOM 584 CB ARG A 37 6.947 3.624 -3.839 1.00 0.00 C ATOM 585 CG ARG A 37 6.560 4.986 -3.289 1.00 0.00 C ATOM 586 CD ARG A 37 6.993 6.131 -4.187 1.00 0.00 C ATOM 587 NE ARG A 37 6.508 7.410 -3.666 1.00 0.00 N ATOM 588 CZ ARG A 37 6.679 8.589 -4.257 1.00 0.00 C ATOM 589 NH1 ARG A 37 7.332 8.677 -5.410 1.00 0.00 N ATOM 590 NH2 ARG A 37 6.178 9.678 -3.690 1.00 0.00 N ATOM 0 H ARG A 37 8.307 3.206 -1.813 1.00 0.00 H new ATOM 0 HA ARG A 37 5.626 2.654 -2.462 1.00 0.00 H new ATOM 0 HB2 ARG A 37 8.013 3.616 -4.069 1.00 0.00 H new ATOM 0 HB3 ARG A 37 6.418 3.448 -4.775 1.00 0.00 H new ATOM 0 HG2 ARG A 37 5.479 5.024 -3.156 1.00 0.00 H new ATOM 0 HG3 ARG A 37 7.008 5.115 -2.303 1.00 0.00 H new ATOM 0 HD2 ARG A 37 8.080 6.151 -4.260 1.00 0.00 H new ATOM 0 HD3 ARG A 37 6.609 5.974 -5.195 1.00 0.00 H new ATOM 0 HE ARG A 37 6.000 7.396 -2.782 1.00 0.00 H new ATOM 0 HH11 ARG A 37 7.707 7.836 -5.849 1.00 0.00 H new ATOM 0 HH12 ARG A 37 7.459 9.585 -5.856 1.00 0.00 H new ATOM 0 HH21 ARG A 37 5.668 9.606 -2.810 1.00 0.00 H new ATOM 0 HH22 ARG A 37 6.303 10.588 -4.134 1.00 0.00 H new ATOM 604 N SER A 38 7.729 0.399 -3.458 1.00 0.00 N ATOM 605 CA SER A 38 7.811 -0.910 -4.083 1.00 0.00 C ATOM 606 C SER A 38 6.924 -1.909 -3.342 1.00 0.00 C ATOM 607 O SER A 38 6.311 -2.780 -3.957 1.00 0.00 O ATOM 608 CB SER A 38 9.264 -1.389 -4.127 1.00 0.00 C ATOM 609 OG SER A 38 10.070 -0.477 -4.863 1.00 0.00 O ATOM 0 H SER A 38 8.568 0.684 -2.953 1.00 0.00 H new ATOM 0 HA SER A 38 7.450 -0.834 -5.109 1.00 0.00 H new ATOM 0 HB2 SER A 38 9.651 -1.488 -3.113 1.00 0.00 H new ATOM 0 HB3 SER A 38 9.313 -2.377 -4.585 1.00 0.00 H new ATOM 0 HG SER A 38 10.403 0.223 -4.263 1.00 0.00 H new ATOM 615 N TYR A 39 6.842 -1.771 -2.023 1.00 0.00 N ATOM 616 CA TYR A 39 5.954 -2.622 -1.230 1.00 0.00 C ATOM 617 C TYR A 39 4.591 -1.966 -0.998 1.00 0.00 C ATOM 618 O TYR A 39 3.550 -2.542 -1.303 1.00 0.00 O ATOM 619 CB TYR A 39 6.597 -2.978 0.110 1.00 0.00 C ATOM 620 CG TYR A 39 7.445 -4.228 0.063 1.00 0.00 C ATOM 621 CD1 TYR A 39 8.785 -4.177 -0.296 1.00 0.00 C ATOM 622 CD2 TYR A 39 6.901 -5.463 0.388 1.00 0.00 C ATOM 623 CE1 TYR A 39 9.556 -5.325 -0.335 1.00 0.00 C ATOM 624 CE2 TYR A 39 7.663 -6.613 0.349 1.00 0.00 C ATOM 625 CZ TYR A 39 8.990 -6.540 -0.010 1.00 0.00 C ATOM 626 OH TYR A 39 9.753 -7.688 -0.046 1.00 0.00 O ATOM 0 H TYR A 39 7.372 -1.087 -1.483 1.00 0.00 H new ATOM 0 HA TYR A 39 5.793 -3.536 -1.802 1.00 0.00 H new ATOM 0 HB2 TYR A 39 7.215 -2.143 0.440 1.00 0.00 H new ATOM 0 HB3 TYR A 39 5.813 -3.109 0.856 1.00 0.00 H new ATOM 0 HD1 TYR A 39 9.232 -3.227 -0.549 1.00 0.00 H new ATOM 0 HD2 TYR A 39 5.862 -5.525 0.677 1.00 0.00 H new ATOM 0 HE1 TYR A 39 10.597 -5.270 -0.619 1.00 0.00 H new ATOM 0 HE2 TYR A 39 7.220 -7.566 0.599 1.00 0.00 H new ATOM 0 HH TYR A 39 9.201 -8.456 0.212 1.00 0.00 H new ATOM 636 N TRP A 40 4.627 -0.747 -0.485 1.00 0.00 N ATOM 637 CA TRP A 40 3.438 -0.010 -0.076 1.00 0.00 C ATOM 638 C TRP A 40 2.483 0.213 -1.247 1.00 0.00 C ATOM 639 O TRP A 40 1.281 -0.032 -1.130 1.00 0.00 O ATOM 640 CB TRP A 40 3.876 1.332 0.522 1.00 0.00 C ATOM 641 CG TRP A 40 2.799 2.096 1.221 1.00 0.00 C ATOM 642 CD1 TRP A 40 2.508 2.063 2.552 1.00 0.00 C ATOM 643 CD2 TRP A 40 1.888 3.030 0.631 1.00 0.00 C ATOM 644 NE1 TRP A 40 1.469 2.915 2.828 1.00 0.00 N ATOM 645 CE2 TRP A 40 1.074 3.521 1.664 1.00 0.00 C ATOM 646 CE3 TRP A 40 1.682 3.496 -0.670 1.00 0.00 C ATOM 647 CZ2 TRP A 40 0.073 4.456 1.440 1.00 0.00 C ATOM 648 CZ3 TRP A 40 0.686 4.425 -0.892 1.00 0.00 C ATOM 649 CH2 TRP A 40 -0.108 4.899 0.158 1.00 0.00 C ATOM 0 H TRP A 40 5.495 -0.232 -0.338 1.00 0.00 H new ATOM 0 HA TRP A 40 2.898 -0.595 0.669 1.00 0.00 H new ATOM 0 HB2 TRP A 40 4.687 1.150 1.227 1.00 0.00 H new ATOM 0 HB3 TRP A 40 4.281 1.953 -0.277 1.00 0.00 H new ATOM 0 HD1 TRP A 40 3.021 1.455 3.283 1.00 0.00 H new ATOM 0 HE1 TRP A 40 1.058 3.072 3.748 1.00 0.00 H new ATOM 0 HE3 TRP A 40 2.291 3.136 -1.486 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -0.542 4.821 2.249 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 0.517 4.792 -1.893 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -0.878 5.628 -0.047 1.00 0.00 H new ATOM 660 N LEU A 41 3.014 0.657 -2.386 1.00 0.00 N ATOM 661 CA LEU A 41 2.173 0.952 -3.543 1.00 0.00 C ATOM 662 C LEU A 41 1.647 -0.328 -4.172 1.00 0.00 C ATOM 663 O LEU A 41 0.705 -0.299 -4.966 1.00 0.00 O ATOM 664 CB LEU A 41 2.935 1.777 -4.582 1.00 0.00 C ATOM 665 CG LEU A 41 2.461 3.223 -4.737 1.00 0.00 C ATOM 666 CD1 LEU A 41 3.378 3.988 -5.674 1.00 0.00 C ATOM 667 CD2 LEU A 41 1.029 3.264 -5.250 1.00 0.00 C ATOM 0 H LEU A 41 4.011 0.818 -2.531 1.00 0.00 H new ATOM 0 HA LEU A 41 1.325 1.540 -3.193 1.00 0.00 H new ATOM 0 HB2 LEU A 41 3.991 1.784 -4.314 1.00 0.00 H new ATOM 0 HB3 LEU A 41 2.855 1.279 -5.548 1.00 0.00 H new ATOM 0 HG LEU A 41 2.492 3.699 -3.757 1.00 0.00 H new ATOM 0 HD11 LEU A 41 3.024 5.014 -5.771 1.00 0.00 H new ATOM 0 HD12 LEU A 41 4.391 3.990 -5.271 1.00 0.00 H new ATOM 0 HD13 LEU A 41 3.378 3.510 -6.654 1.00 0.00 H new ATOM 0 HD21 LEU A 41 0.709 4.301 -5.354 1.00 0.00 H new ATOM 0 HD22 LEU A 41 0.976 2.769 -6.220 1.00 0.00 H new ATOM 0 HD23 LEU A 41 0.375 2.752 -4.544 1.00 0.00 H new ATOM 679 N GLY A 42 2.264 -1.448 -3.823 1.00 0.00 N ATOM 680 CA GLY A 42 1.786 -2.729 -4.293 1.00 0.00 C ATOM 681 C GLY A 42 0.439 -3.056 -3.698 1.00 0.00 C ATOM 682 O GLY A 42 -0.517 -3.350 -4.421 1.00 0.00 O ATOM 0 H GLY A 42 3.087 -1.491 -3.222 1.00 0.00 H new ATOM 0 HA2 GLY A 42 1.714 -2.717 -5.381 1.00 0.00 H new ATOM 0 HA3 GLY A 42 2.502 -3.507 -4.030 1.00 0.00 H new ATOM 686 N GLY A 43 0.362 -2.972 -2.374 1.00 0.00 N ATOM 687 CA GLY A 43 -0.890 -3.197 -1.682 1.00 0.00 C ATOM 688 C GLY A 43 -1.932 -2.150 -2.019 1.00 0.00 C ATOM 689 O GLY A 43 -3.117 -2.460 -2.119 1.00 0.00 O ATOM 0 H GLY A 43 1.151 -2.751 -1.766 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -1.273 -4.184 -1.941 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -0.713 -3.196 -0.606 1.00 0.00 H new ATOM 693 N TRP A 44 -1.482 -0.912 -2.202 1.00 0.00 N ATOM 694 CA TRP A 44 -2.375 0.193 -2.544 1.00 0.00 C ATOM 695 C TRP A 44 -3.124 -0.114 -3.836 1.00 0.00 C ATOM 696 O TRP A 44 -4.352 -0.002 -3.903 1.00 0.00 O ATOM 697 CB TRP A 44 -1.575 1.491 -2.692 1.00 0.00 C ATOM 698 CG TRP A 44 -2.431 2.721 -2.764 1.00 0.00 C ATOM 699 CD1 TRP A 44 -2.985 3.389 -1.711 1.00 0.00 C ATOM 700 CD2 TRP A 44 -2.829 3.431 -3.944 1.00 0.00 C ATOM 701 NE1 TRP A 44 -3.706 4.468 -2.164 1.00 0.00 N ATOM 702 CE2 TRP A 44 -3.624 4.517 -3.531 1.00 0.00 C ATOM 703 CE3 TRP A 44 -2.592 3.253 -5.311 1.00 0.00 C ATOM 704 CZ2 TRP A 44 -4.180 5.422 -4.435 1.00 0.00 C ATOM 705 CZ3 TRP A 44 -3.143 4.155 -6.206 1.00 0.00 C ATOM 706 CH2 TRP A 44 -3.929 5.225 -5.763 1.00 0.00 C ATOM 0 H TRP A 44 -0.500 -0.647 -2.119 1.00 0.00 H new ATOM 0 HA TRP A 44 -3.101 0.318 -1.741 1.00 0.00 H new ATOM 0 HB2 TRP A 44 -0.891 1.584 -1.849 1.00 0.00 H new ATOM 0 HB3 TRP A 44 -0.964 1.431 -3.593 1.00 0.00 H new ATOM 0 HD1 TRP A 44 -2.873 3.111 -0.673 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -4.219 5.126 -1.577 1.00 0.00 H new ATOM 0 HE3 TRP A 44 -1.991 2.428 -5.662 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -4.787 6.249 -4.097 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 -2.963 4.031 -7.264 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -4.346 5.910 -6.487 1.00 0.00 H new ATOM 717 N ARG A 45 -2.376 -0.522 -4.856 1.00 0.00 N ATOM 718 CA ARG A 45 -2.961 -0.893 -6.138 1.00 0.00 C ATOM 719 C ARG A 45 -3.822 -2.145 -5.993 1.00 0.00 C ATOM 720 O ARG A 45 -4.883 -2.256 -6.606 1.00 0.00 O ATOM 721 CB ARG A 45 -1.865 -1.148 -7.172 1.00 0.00 C ATOM 722 CG ARG A 45 -1.180 0.111 -7.677 1.00 0.00 C ATOM 723 CD ARG A 45 0.053 -0.222 -8.505 1.00 0.00 C ATOM 724 NE ARG A 45 1.162 -0.686 -7.670 1.00 0.00 N ATOM 725 CZ ARG A 45 2.071 -1.586 -8.055 1.00 0.00 C ATOM 726 NH1 ARG A 45 1.930 -2.228 -9.207 1.00 0.00 N ATOM 727 NH2 ARG A 45 3.090 -1.880 -7.255 1.00 0.00 N ATOM 0 H ARG A 45 -1.360 -0.604 -4.818 1.00 0.00 H new ATOM 0 HA ARG A 45 -3.587 -0.066 -6.474 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -1.114 -1.806 -6.734 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -2.298 -1.678 -8.020 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -1.879 0.691 -8.280 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -0.894 0.736 -6.831 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -0.197 -0.991 -9.236 1.00 0.00 H new ATOM 0 HD3 ARG A 45 0.364 0.660 -9.064 1.00 0.00 H new ATOM 0 HE ARG A 45 1.246 -0.296 -6.731 1.00 0.00 H new ATOM 0 HH11 ARG A 45 1.125 -2.035 -9.803 1.00 0.00 H new ATOM 0 HH12 ARG A 45 2.627 -2.914 -9.497 1.00 0.00 H new ATOM 0 HH21 ARG A 45 3.177 -1.419 -6.349 1.00 0.00 H new ATOM 0 HH22 ARG A 45 3.786 -2.567 -7.546 1.00 0.00 H new ATOM 741 N ASP A 46 -3.357 -3.074 -5.165 1.00 0.00 N ATOM 742 CA ASP A 46 -4.043 -4.350 -4.966 1.00 0.00 C ATOM 743 C ASP A 46 -5.430 -4.128 -4.381 1.00 0.00 C ATOM 744 O ASP A 46 -6.424 -4.673 -4.875 1.00 0.00 O ATOM 745 CB ASP A 46 -3.222 -5.250 -4.041 1.00 0.00 C ATOM 746 CG ASP A 46 -3.758 -6.665 -3.972 1.00 0.00 C ATOM 747 OD1 ASP A 46 -3.833 -7.325 -5.032 1.00 0.00 O ATOM 748 OD2 ASP A 46 -4.084 -7.133 -2.863 1.00 0.00 O ATOM 0 H ASP A 46 -2.503 -2.968 -4.617 1.00 0.00 H new ATOM 0 HA ASP A 46 -4.150 -4.838 -5.935 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -2.189 -5.274 -4.388 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -3.212 -4.821 -3.039 1.00 0.00 H new ATOM 753 N ALA A 47 -5.488 -3.311 -3.339 1.00 0.00 N ATOM 754 CA ALA A 47 -6.745 -2.971 -2.683 1.00 0.00 C ATOM 755 C ALA A 47 -7.723 -2.344 -3.666 1.00 0.00 C ATOM 756 O ALA A 47 -8.882 -2.757 -3.760 1.00 0.00 O ATOM 757 CB ALA A 47 -6.485 -2.020 -1.533 1.00 0.00 C ATOM 0 H ALA A 47 -4.669 -2.866 -2.925 1.00 0.00 H new ATOM 0 HA ALA A 47 -7.190 -3.889 -2.300 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -7.428 -1.770 -1.047 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -5.820 -2.495 -0.812 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -6.019 -1.110 -1.912 1.00 0.00 H new