USER MOD reduce.3.24.130724 H: found=0, std=0, add=297, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 291 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 28 CYS SG : rot -141:sc= -1.44 USER MOD Set 1.2: A 33 LYS NZ :NH3+ 159:sc= -0.133 (180deg=-0.543) USER MOD Set 1.3: A 45 HIS :FLIP no HE2:sc= -1.46 X(o=-7.7!,f=-7.5) USER MOD Set 1.4: A 48 HIS : no HD1:sc= -4.51! C(o=-7.5!,f=-7.7!) USER MOD Set 2.1: A 17 CYS SG : rot 152:sc= -1.05 USER MOD Set 2.2: A 20 HIS :FLIP no HE2:sc= -1.78 F(o=-3.2,f=-1.6) USER MOD Set 2.3: A 36 CYS SG : rot -39:sc= 0.219 USER MOD Set 2.4: A 39 CYS SG : rot 13:sc= 1.02 USER MOD Single : A 16 HIS :FLIP no HE2:sc= -2.82 F(o=-5.8!,f=-2.8) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= -0.0119 X(o=-0.012,f=-0.28) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 43 GLN : amide:sc= -1.27 X(o=-1.3,f=-1.8) USER MOD Single : A 49 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 168 N ASP A 15 5.607 -0.293 3.271 1.00 0.00 N ATOM 169 CA ASP A 15 4.162 -0.409 3.434 1.00 0.00 C ATOM 170 C ASP A 15 3.655 -1.729 2.860 1.00 0.00 C ATOM 171 O ASP A 15 2.657 -1.761 2.139 1.00 0.00 O ATOM 172 CB ASP A 15 3.455 0.763 2.753 1.00 0.00 C ATOM 173 CG ASP A 15 3.420 2.003 3.624 1.00 0.00 C ATOM 174 OD1 ASP A 15 3.187 1.866 4.843 1.00 0.00 O ATOM 175 OD2 ASP A 15 3.626 3.112 3.087 1.00 0.00 O ATOM 0 HA ASP A 15 3.938 -0.387 4.501 1.00 0.00 H new ATOM 0 HB2 ASP A 15 3.962 0.995 1.816 1.00 0.00 H new ATOM 0 HB3 ASP A 15 2.436 0.471 2.500 1.00 0.00 H new ATOM 180 N HIS A 16 4.349 -2.815 3.184 1.00 0.00 N ATOM 181 CA HIS A 16 3.969 -4.138 2.700 1.00 0.00 C ATOM 182 C HIS A 16 2.744 -4.657 3.446 1.00 0.00 C ATOM 183 O HIS A 16 2.706 -4.655 4.677 1.00 0.00 O ATOM 184 CB HIS A 16 5.132 -5.117 2.861 1.00 0.00 C ATOM 185 CG HIS A 16 6.051 -5.155 1.679 1.00 0.00 C ATOM 186 ND1 HIS A 16 6.500 -6.197 0.941 1.00 0.00 N flip ATOM 187 CD2 HIS A 16 6.619 -4.025 1.130 1.00 0.00 C flip ATOM 188 CE1 HIS A 16 7.323 -5.683 -0.031 1.00 0.00 C flip ATOM 189 NE2 HIS A 16 7.377 -4.370 0.105 1.00 0.00 N flip ATOM 0 H HIS A 16 5.177 -2.805 3.779 1.00 0.00 H new ATOM 0 HA HIS A 16 3.720 -4.054 1.642 1.00 0.00 H new ATOM 0 HB2 HIS A 16 5.705 -4.845 3.748 1.00 0.00 H new ATOM 0 HB3 HIS A 16 4.733 -6.117 3.033 1.00 0.00 H new ATOM 0 HD1 HIS A 16 6.270 -7.181 1.081 1.00 0.00 H new ATOM 0 HD2 HIS A 16 6.468 -3.016 1.483 1.00 0.00 H new ATOM 0 HE1 HIS A 16 7.841 -6.258 -0.784 1.00 0.00 H new ATOM 198 N CYS A 17 1.743 -5.102 2.693 1.00 0.00 N ATOM 199 CA CYS A 17 0.515 -5.623 3.282 1.00 0.00 C ATOM 200 C CYS A 17 0.812 -6.808 4.196 1.00 0.00 C ATOM 201 O CYS A 17 1.457 -7.774 3.789 1.00 0.00 O ATOM 202 CB CYS A 17 -0.463 -6.045 2.184 1.00 0.00 C ATOM 203 SG CYS A 17 -2.141 -6.416 2.786 1.00 0.00 S ATOM 0 H CYS A 17 1.758 -5.112 1.673 1.00 0.00 H new ATOM 0 HA CYS A 17 0.062 -4.831 3.878 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -0.523 -5.250 1.440 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -0.067 -6.926 1.678 1.00 0.00 H new ATOM 0 HG CYS A 17 -3.003 -6.175 1.844 1.00 0.00 H new ATOM 208 N ALA A 18 0.335 -6.727 5.434 1.00 0.00 N ATOM 209 CA ALA A 18 0.546 -7.793 6.406 1.00 0.00 C ATOM 210 C ALA A 18 -0.369 -8.980 6.126 1.00 0.00 C ATOM 211 O ALA A 18 -0.308 -9.999 6.815 1.00 0.00 O ATOM 212 CB ALA A 18 0.322 -7.273 7.818 1.00 0.00 C ATOM 0 H ALA A 18 -0.200 -5.934 5.788 1.00 0.00 H new ATOM 0 HA ALA A 18 1.578 -8.133 6.316 1.00 0.00 H new ATOM 0 HB1 ALA A 18 0.483 -8.080 8.533 1.00 0.00 H new ATOM 0 HB2 ALA A 18 1.021 -6.462 8.022 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -0.699 -6.904 7.912 1.00 0.00 H new ATOM 218 N ARG A 19 -1.217 -8.842 5.112 1.00 0.00 N ATOM 219 CA ARG A 19 -2.146 -9.903 4.743 1.00 0.00 C ATOM 220 C ARG A 19 -1.585 -10.743 3.599 1.00 0.00 C ATOM 221 O ARG A 19 -1.654 -11.973 3.627 1.00 0.00 O ATOM 222 CB ARG A 19 -3.497 -9.309 4.339 1.00 0.00 C ATOM 223 CG ARG A 19 -4.486 -10.341 3.821 1.00 0.00 C ATOM 224 CD ARG A 19 -5.898 -9.781 3.768 1.00 0.00 C ATOM 225 NE ARG A 19 -6.833 -10.713 3.142 1.00 0.00 N ATOM 226 CZ ARG A 19 -7.441 -11.695 3.797 1.00 0.00 C ATOM 227 NH1 ARG A 19 -7.215 -11.873 5.091 1.00 0.00 N ATOM 228 NH2 ARG A 19 -8.278 -12.502 3.157 1.00 0.00 N ATOM 0 H ARG A 19 -1.280 -8.006 4.531 1.00 0.00 H new ATOM 0 HA ARG A 19 -2.285 -10.548 5.610 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -3.933 -8.801 5.199 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -3.337 -8.554 3.570 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -4.185 -10.667 2.825 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -4.466 -11.221 4.464 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -6.236 -9.553 4.779 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -5.895 -8.843 3.213 1.00 0.00 H new ATOM 0 HE ARG A 19 -7.029 -10.603 2.147 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -6.573 -11.255 5.586 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -7.684 -12.628 5.591 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -8.455 -12.368 2.161 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -8.745 -13.256 3.661 1.00 0.00 H new ATOM 242 N HIS A 20 -1.031 -10.072 2.595 1.00 0.00 N ATOM 243 CA HIS A 20 -0.458 -10.757 1.441 1.00 0.00 C ATOM 244 C HIS A 20 1.036 -10.471 1.327 1.00 0.00 C ATOM 245 O HIS A 20 1.818 -11.344 0.953 1.00 0.00 O ATOM 246 CB HIS A 20 -1.172 -10.327 0.160 1.00 0.00 C ATOM 247 CG HIS A 20 -2.665 -10.309 0.282 1.00 0.00 C ATOM 248 ND1 HIS A 20 -3.582 -11.283 0.076 1.00 0.00 N flip ATOM 249 CD2 HIS A 20 -3.376 -9.188 0.656 1.00 0.00 C flip ATOM 250 CE1 HIS A 20 -4.817 -10.739 0.328 1.00 0.00 C flip ATOM 251 NE2 HIS A 20 -4.665 -9.474 0.676 1.00 0.00 N flip ATOM 0 H HIS A 20 -0.966 -9.055 2.557 1.00 0.00 H new ATOM 0 HA HIS A 20 -0.595 -11.829 1.581 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -0.827 -9.332 -0.122 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -0.890 -11.003 -0.647 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -3.391 -12.242 -0.213 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -2.946 -8.227 0.895 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -5.760 -11.261 0.254 1.00 0.00 H new ATOM 259 N GLY A 21 1.425 -9.242 1.651 1.00 0.00 N ATOM 260 CA GLY A 21 2.824 -8.863 1.576 1.00 0.00 C ATOM 261 C GLY A 21 3.093 -7.850 0.481 1.00 0.00 C ATOM 262 O GLY A 21 4.154 -7.228 0.449 1.00 0.00 O ATOM 0 H GLY A 21 0.797 -8.502 1.964 1.00 0.00 H new ATOM 0 HA2 GLY A 21 3.137 -8.449 2.534 1.00 0.00 H new ATOM 0 HA3 GLY A 21 3.429 -9.752 1.400 1.00 0.00 H new ATOM 266 N GLU A 22 2.130 -7.686 -0.421 1.00 0.00 N ATOM 267 CA GLU A 22 2.270 -6.744 -1.525 1.00 0.00 C ATOM 268 C GLU A 22 2.315 -5.307 -1.011 1.00 0.00 C ATOM 269 O GLU A 22 1.614 -4.952 -0.064 1.00 0.00 O ATOM 270 CB GLU A 22 1.114 -6.907 -2.514 1.00 0.00 C ATOM 271 CG GLU A 22 1.401 -7.901 -3.627 1.00 0.00 C ATOM 272 CD GLU A 22 2.295 -9.040 -3.175 1.00 0.00 C ATOM 273 OE1 GLU A 22 1.777 -9.986 -2.546 1.00 0.00 O ATOM 274 OE2 GLU A 22 3.511 -8.985 -3.451 1.00 0.00 O ATOM 0 H GLU A 22 1.245 -8.193 -0.409 1.00 0.00 H new ATOM 0 HA GLU A 22 3.209 -6.959 -2.036 1.00 0.00 H new ATOM 0 HB2 GLU A 22 0.225 -7.229 -1.971 1.00 0.00 H new ATOM 0 HB3 GLU A 22 0.885 -5.937 -2.955 1.00 0.00 H new ATOM 0 HG2 GLU A 22 0.460 -8.308 -3.998 1.00 0.00 H new ATOM 0 HG3 GLU A 22 1.874 -7.381 -4.460 1.00 0.00 H new ATOM 281 N LYS A 23 3.146 -4.486 -1.643 1.00 0.00 N ATOM 282 CA LYS A 23 3.285 -3.088 -1.252 1.00 0.00 C ATOM 283 C LYS A 23 1.956 -2.351 -1.387 1.00 0.00 C ATOM 284 O LYS A 23 1.205 -2.573 -2.338 1.00 0.00 O ATOM 285 CB LYS A 23 4.350 -2.400 -2.109 1.00 0.00 C ATOM 286 CG LYS A 23 5.690 -3.115 -2.102 1.00 0.00 C ATOM 287 CD LYS A 23 6.505 -2.786 -3.342 1.00 0.00 C ATOM 288 CE LYS A 23 7.071 -1.376 -3.279 1.00 0.00 C ATOM 289 NZ LYS A 23 8.278 -1.224 -4.138 1.00 0.00 N ATOM 0 H LYS A 23 3.734 -4.764 -2.429 1.00 0.00 H new ATOM 0 HA LYS A 23 3.593 -3.058 -0.207 1.00 0.00 H new ATOM 0 HB2 LYS A 23 3.990 -2.331 -3.135 1.00 0.00 H new ATOM 0 HB3 LYS A 23 4.490 -1.380 -1.751 1.00 0.00 H new ATOM 0 HG2 LYS A 23 6.250 -2.831 -1.211 1.00 0.00 H new ATOM 0 HG3 LYS A 23 5.529 -4.192 -2.047 1.00 0.00 H new ATOM 0 HD2 LYS A 23 7.320 -3.502 -3.443 1.00 0.00 H new ATOM 0 HD3 LYS A 23 5.879 -2.889 -4.228 1.00 0.00 H new ATOM 0 HE2 LYS A 23 6.308 -0.664 -3.595 1.00 0.00 H new ATOM 0 HE3 LYS A 23 7.326 -1.133 -2.248 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 8.634 -0.249 -4.068 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 9.015 -1.885 -3.821 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 8.029 -1.431 -5.126 1.00 0.00 H new ATOM 303 N LEU A 24 1.672 -1.473 -0.431 1.00 0.00 N ATOM 304 CA LEU A 24 0.434 -0.702 -0.445 1.00 0.00 C ATOM 305 C LEU A 24 0.643 0.652 -1.114 1.00 0.00 C ATOM 306 O LEU A 24 1.187 1.578 -0.511 1.00 0.00 O ATOM 307 CB LEU A 24 -0.083 -0.504 0.982 1.00 0.00 C ATOM 308 CG LEU A 24 -0.239 -1.773 1.821 1.00 0.00 C ATOM 309 CD1 LEU A 24 -0.119 -1.452 3.302 1.00 0.00 C ATOM 310 CD2 LEU A 24 -1.571 -2.447 1.525 1.00 0.00 C ATOM 0 H LEU A 24 2.282 -1.278 0.363 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.306 -1.260 -1.019 1.00 0.00 H new ATOM 0 HB2 LEU A 24 0.596 0.171 1.503 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -1.051 -0.005 0.931 1.00 0.00 H new ATOM 0 HG LEU A 24 0.562 -2.463 1.554 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -0.233 -2.367 3.883 1.00 0.00 H new ATOM 0 HD12 LEU A 24 0.859 -1.015 3.501 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -0.898 -0.744 3.585 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -1.665 -3.348 2.131 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -2.386 -1.763 1.763 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -1.617 -2.713 0.469 1.00 0.00 H new ATOM 322 N LEU A 25 0.205 0.763 -2.363 1.00 0.00 N ATOM 323 CA LEU A 25 0.342 2.005 -3.115 1.00 0.00 C ATOM 324 C LEU A 25 -1.017 2.661 -3.336 1.00 0.00 C ATOM 325 O LEU A 25 -1.107 3.761 -3.883 1.00 0.00 O ATOM 326 CB LEU A 25 1.017 1.738 -4.462 1.00 0.00 C ATOM 327 CG LEU A 25 2.278 0.874 -4.420 1.00 0.00 C ATOM 328 CD1 LEU A 25 1.944 -0.535 -3.955 1.00 0.00 C ATOM 329 CD2 LEU A 25 2.947 0.841 -5.787 1.00 0.00 C ATOM 0 H LEU A 25 -0.248 0.007 -2.877 1.00 0.00 H new ATOM 0 HA LEU A 25 0.963 2.686 -2.533 1.00 0.00 H new ATOM 0 HB2 LEU A 25 0.293 1.257 -5.120 1.00 0.00 H new ATOM 0 HB3 LEU A 25 1.272 2.696 -4.915 1.00 0.00 H new ATOM 0 HG LEU A 25 2.974 1.315 -3.707 1.00 0.00 H new ATOM 0 HD11 LEU A 25 2.853 -1.135 -3.931 1.00 0.00 H new ATOM 0 HD12 LEU A 25 1.509 -0.495 -2.956 1.00 0.00 H new ATOM 0 HD13 LEU A 25 1.229 -0.986 -4.644 1.00 0.00 H new ATOM 0 HD21 LEU A 25 3.843 0.222 -5.739 1.00 0.00 H new ATOM 0 HD22 LEU A 25 2.256 0.424 -6.520 1.00 0.00 H new ATOM 0 HD23 LEU A 25 3.222 1.854 -6.082 1.00 0.00 H new ATOM 341 N LEU A 26 -2.074 1.979 -2.907 1.00 0.00 N ATOM 342 CA LEU A 26 -3.430 2.496 -3.056 1.00 0.00 C ATOM 343 C LEU A 26 -4.004 2.915 -1.706 1.00 0.00 C ATOM 344 O LEU A 26 -3.555 2.452 -0.658 1.00 0.00 O ATOM 345 CB LEU A 26 -4.331 1.441 -3.700 1.00 0.00 C ATOM 346 CG LEU A 26 -3.787 0.776 -4.965 1.00 0.00 C ATOM 347 CD1 LEU A 26 -4.346 -0.631 -5.111 1.00 0.00 C ATOM 348 CD2 LEU A 26 -4.118 1.613 -6.192 1.00 0.00 C ATOM 0 H LEU A 26 -2.018 1.067 -2.453 1.00 0.00 H new ATOM 0 HA LEU A 26 -3.389 3.373 -3.701 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -4.531 0.664 -2.962 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -5.287 1.906 -3.940 1.00 0.00 H new ATOM 0 HG LEU A 26 -2.703 0.707 -4.878 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -3.948 -1.089 -6.017 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -4.058 -1.228 -4.246 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -5.433 -0.586 -5.175 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -3.723 1.125 -7.083 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -5.200 1.714 -6.283 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -3.669 2.601 -6.091 1.00 0.00 H new ATOM 360 N PHE A 27 -5.000 3.794 -1.740 1.00 0.00 N ATOM 361 CA PHE A 27 -5.637 4.275 -0.520 1.00 0.00 C ATOM 362 C PHE A 27 -7.156 4.179 -0.625 1.00 0.00 C ATOM 363 O PHE A 27 -7.784 4.903 -1.398 1.00 0.00 O ATOM 364 CB PHE A 27 -5.225 5.722 -0.241 1.00 0.00 C ATOM 365 CG PHE A 27 -5.644 6.214 1.115 1.00 0.00 C ATOM 366 CD1 PHE A 27 -6.958 6.582 1.357 1.00 0.00 C ATOM 367 CD2 PHE A 27 -4.725 6.308 2.147 1.00 0.00 C ATOM 368 CE1 PHE A 27 -7.348 7.035 2.603 1.00 0.00 C ATOM 369 CE2 PHE A 27 -5.109 6.760 3.396 1.00 0.00 C ATOM 370 CZ PHE A 27 -6.421 7.125 3.624 1.00 0.00 C ATOM 0 H PHE A 27 -5.383 4.188 -2.599 1.00 0.00 H new ATOM 0 HA PHE A 27 -5.307 3.644 0.305 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -4.142 5.807 -0.331 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -5.660 6.368 -1.003 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -7.686 6.514 0.562 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -3.697 6.025 1.974 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -8.375 7.318 2.779 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -4.383 6.828 4.193 1.00 0.00 H new ATOM 0 HZ PHE A 27 -6.722 7.480 4.598 1.00 0.00 H new ATOM 380 N CYS A 28 -7.742 3.279 0.158 1.00 0.00 N ATOM 381 CA CYS A 28 -9.187 3.085 0.154 1.00 0.00 C ATOM 382 C CYS A 28 -9.892 4.237 0.865 1.00 0.00 C ATOM 383 O CYS A 28 -9.470 4.666 1.939 1.00 0.00 O ATOM 384 CB CYS A 28 -9.547 1.759 0.826 1.00 0.00 C ATOM 385 SG CYS A 28 -11.063 0.984 0.179 1.00 0.00 S ATOM 0 H CYS A 28 -7.237 2.672 0.804 1.00 0.00 H new ATOM 0 HA CYS A 28 -9.523 3.061 -0.883 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -8.716 1.064 0.703 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -9.666 1.927 1.896 1.00 0.00 H new ATOM 0 HG CYS A 28 -11.730 0.451 1.159 1.00 0.00 H new ATOM 390 N GLN A 29 -10.966 4.730 0.259 1.00 0.00 N ATOM 391 CA GLN A 29 -11.729 5.832 0.834 1.00 0.00 C ATOM 392 C GLN A 29 -12.848 5.310 1.730 1.00 0.00 C ATOM 393 O GLN A 29 -13.128 5.880 2.784 1.00 0.00 O ATOM 394 CB GLN A 29 -12.314 6.709 -0.274 1.00 0.00 C ATOM 395 CG GLN A 29 -11.322 7.707 -0.848 1.00 0.00 C ATOM 396 CD GLN A 29 -11.280 9.004 -0.066 1.00 0.00 C ATOM 397 OE1 GLN A 29 -12.315 9.616 0.200 1.00 0.00 O ATOM 398 NE2 GLN A 29 -10.080 9.432 0.309 1.00 0.00 N ATOM 0 H GLN A 29 -11.328 4.384 -0.630 1.00 0.00 H new ATOM 0 HA GLN A 29 -11.051 6.431 1.442 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -12.679 6.069 -1.077 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -13.175 7.250 0.119 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -10.328 7.261 -0.857 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -11.585 7.920 -1.884 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -9.248 8.894 0.067 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -9.990 10.299 0.839 1.00 0.00 H new ATOM 407 N GLU A 30 -13.483 4.223 1.302 1.00 0.00 N ATOM 408 CA GLU A 30 -14.572 3.626 2.066 1.00 0.00 C ATOM 409 C GLU A 30 -14.098 3.208 3.455 1.00 0.00 C ATOM 410 O GLU A 30 -14.823 3.349 4.439 1.00 0.00 O ATOM 411 CB GLU A 30 -15.141 2.415 1.324 1.00 0.00 C ATOM 412 CG GLU A 30 -16.052 2.784 0.165 1.00 0.00 C ATOM 413 CD GLU A 30 -17.378 3.360 0.625 1.00 0.00 C ATOM 414 OE1 GLU A 30 -18.223 2.584 1.116 1.00 0.00 O ATOM 415 OE2 GLU A 30 -17.568 4.587 0.494 1.00 0.00 O ATOM 0 H GLU A 30 -13.262 3.739 0.432 1.00 0.00 H new ATOM 0 HA GLU A 30 -15.355 4.376 2.179 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -14.316 1.809 0.948 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -15.696 1.796 2.029 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -15.547 3.509 -0.473 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -16.236 1.899 -0.443 1.00 0.00 H new ATOM 422 N ASP A 31 -12.875 2.693 3.525 1.00 0.00 N ATOM 423 CA ASP A 31 -12.302 2.254 4.792 1.00 0.00 C ATOM 424 C ASP A 31 -11.257 3.247 5.289 1.00 0.00 C ATOM 425 O ASP A 31 -10.954 3.303 6.480 1.00 0.00 O ATOM 426 CB ASP A 31 -11.675 0.867 4.640 1.00 0.00 C ATOM 427 CG ASP A 31 -12.691 -0.188 4.251 1.00 0.00 C ATOM 428 OD1 ASP A 31 -13.302 -0.787 5.161 1.00 0.00 O ATOM 429 OD2 ASP A 31 -12.875 -0.417 3.037 1.00 0.00 O ATOM 0 H ASP A 31 -12.262 2.569 2.719 1.00 0.00 H new ATOM 0 HA ASP A 31 -13.105 2.202 5.527 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -10.890 0.907 3.885 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -11.200 0.581 5.579 1.00 0.00 H new ATOM 434 N GLY A 32 -10.706 4.030 4.366 1.00 0.00 N ATOM 435 CA GLY A 32 -9.699 5.010 4.729 1.00 0.00 C ATOM 436 C GLY A 32 -8.380 4.371 5.113 1.00 0.00 C ATOM 437 O GLY A 32 -7.631 4.914 5.925 1.00 0.00 O ATOM 0 H GLY A 32 -10.939 4.003 3.373 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -9.540 5.690 3.892 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -10.064 5.610 5.562 1.00 0.00 H new ATOM 441 N LYS A 33 -8.094 3.211 4.531 1.00 0.00 N ATOM 442 CA LYS A 33 -6.857 2.495 4.816 1.00 0.00 C ATOM 443 C LYS A 33 -6.174 2.053 3.526 1.00 0.00 C ATOM 444 O LYS A 33 -6.836 1.661 2.565 1.00 0.00 O ATOM 445 CB LYS A 33 -7.140 1.278 5.700 1.00 0.00 C ATOM 446 CG LYS A 33 -8.291 0.421 5.203 1.00 0.00 C ATOM 447 CD LYS A 33 -7.801 -0.715 4.322 1.00 0.00 C ATOM 448 CE LYS A 33 -7.112 -1.797 5.139 1.00 0.00 C ATOM 449 NZ LYS A 33 -8.024 -2.389 6.157 1.00 0.00 N ATOM 0 H LYS A 33 -8.704 2.747 3.858 1.00 0.00 H new ATOM 0 HA LYS A 33 -6.188 3.173 5.346 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -6.241 0.665 5.759 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -7.361 1.618 6.712 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -8.836 0.013 6.054 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -8.992 1.041 4.643 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -8.643 -1.147 3.781 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -7.109 -0.325 3.575 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -6.753 -2.582 4.473 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -6.238 -1.376 5.636 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -7.668 -3.324 6.440 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -8.065 -1.768 6.990 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -8.977 -2.489 5.753 1.00 0.00 H new ATOM 463 N VAL A 34 -4.846 2.116 3.512 1.00 0.00 N ATOM 464 CA VAL A 34 -4.074 1.719 2.341 1.00 0.00 C ATOM 465 C VAL A 34 -4.176 0.217 2.099 1.00 0.00 C ATOM 466 O VAL A 34 -3.944 -0.585 3.004 1.00 0.00 O ATOM 467 CB VAL A 34 -2.590 2.105 2.490 1.00 0.00 C ATOM 468 CG1 VAL A 34 -2.353 3.520 1.985 1.00 0.00 C ATOM 469 CG2 VAL A 34 -2.147 1.965 3.938 1.00 0.00 C ATOM 0 H VAL A 34 -4.283 2.438 4.299 1.00 0.00 H new ATOM 0 HA VAL A 34 -4.496 2.251 1.488 1.00 0.00 H new ATOM 0 HB VAL A 34 -1.992 1.424 1.884 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -1.299 3.775 2.098 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -2.630 3.582 0.933 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -2.959 4.218 2.562 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -1.096 2.242 4.025 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -2.748 2.621 4.568 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -2.278 0.932 4.260 1.00 0.00 H new ATOM 479 N ILE A 35 -4.524 -0.156 0.872 1.00 0.00 N ATOM 480 CA ILE A 35 -4.654 -1.562 0.510 1.00 0.00 C ATOM 481 C ILE A 35 -3.812 -1.895 -0.717 1.00 0.00 C ATOM 482 O ILE A 35 -3.469 -1.014 -1.506 1.00 0.00 O ATOM 483 CB ILE A 35 -6.121 -1.937 0.229 1.00 0.00 C ATOM 484 CG1 ILE A 35 -6.618 -1.230 -1.034 1.00 0.00 C ATOM 485 CG2 ILE A 35 -6.997 -1.581 1.421 1.00 0.00 C ATOM 486 CD1 ILE A 35 -7.893 -1.819 -1.595 1.00 0.00 C ATOM 0 H ILE A 35 -4.721 0.495 0.112 1.00 0.00 H new ATOM 0 HA ILE A 35 -4.295 -2.141 1.361 1.00 0.00 H new ATOM 0 HB ILE A 35 -6.181 -3.013 0.068 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -6.782 -0.176 -0.810 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -5.840 -1.276 -1.796 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -8.031 -1.852 1.207 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -6.654 -2.126 2.300 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -6.935 -0.509 1.611 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -8.186 -1.268 -2.489 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -7.728 -2.866 -1.851 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -8.685 -1.748 -0.850 1.00 0.00 H new ATOM 498 N CYS A 36 -3.483 -3.173 -0.873 1.00 0.00 N ATOM 499 CA CYS A 36 -2.682 -3.624 -2.004 1.00 0.00 C ATOM 500 C CYS A 36 -3.565 -4.248 -3.081 1.00 0.00 C ATOM 501 O CYS A 36 -4.783 -4.335 -2.926 1.00 0.00 O ATOM 502 CB CYS A 36 -1.631 -4.635 -1.541 1.00 0.00 C ATOM 503 SG CYS A 36 -2.328 -6.200 -0.921 1.00 0.00 S ATOM 0 H CYS A 36 -3.759 -3.915 -0.230 1.00 0.00 H new ATOM 0 HA CYS A 36 -2.178 -2.756 -2.430 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -0.960 -4.852 -2.372 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -1.028 -4.182 -0.755 1.00 0.00 H new ATOM 0 HG CYS A 36 -3.406 -5.954 -0.238 1.00 0.00 H new ATOM 508 N TRP A 37 -2.942 -4.682 -4.171 1.00 0.00 N ATOM 509 CA TRP A 37 -3.671 -5.299 -5.273 1.00 0.00 C ATOM 510 C TRP A 37 -4.556 -6.435 -4.773 1.00 0.00 C ATOM 511 O TRP A 37 -5.776 -6.405 -4.942 1.00 0.00 O ATOM 512 CB TRP A 37 -2.694 -5.824 -6.327 1.00 0.00 C ATOM 513 CG TRP A 37 -1.392 -5.081 -6.352 1.00 0.00 C ATOM 514 CD1 TRP A 37 -0.139 -5.622 -6.309 1.00 0.00 C ATOM 515 CD2 TRP A 37 -1.216 -3.662 -6.424 1.00 0.00 C ATOM 516 NE1 TRP A 37 0.805 -4.625 -6.350 1.00 0.00 N ATOM 517 CE2 TRP A 37 0.170 -3.414 -6.422 1.00 0.00 C ATOM 518 CE3 TRP A 37 -2.095 -2.578 -6.493 1.00 0.00 C ATOM 519 CZ2 TRP A 37 0.696 -2.126 -6.484 1.00 0.00 C ATOM 520 CZ3 TRP A 37 -1.572 -1.300 -6.554 1.00 0.00 C ATOM 521 CH2 TRP A 37 -0.187 -1.083 -6.550 1.00 0.00 C ATOM 0 H TRP A 37 -1.934 -4.618 -4.315 1.00 0.00 H new ATOM 0 HA TRP A 37 -4.309 -4.539 -5.724 1.00 0.00 H new ATOM 0 HB2 TRP A 37 -2.498 -6.879 -6.137 1.00 0.00 H new ATOM 0 HB3 TRP A 37 -3.161 -5.758 -7.310 1.00 0.00 H new ATOM 0 HD1 TRP A 37 0.078 -6.678 -6.251 1.00 0.00 H new ATOM 0 HE1 TRP A 37 1.815 -4.764 -6.330 1.00 0.00 H new ATOM 0 HE3 TRP A 37 -3.163 -2.736 -6.499 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 1.763 -1.957 -6.480 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 -2.242 -0.454 -6.606 1.00 0.00 H new ATOM 0 HH2 TRP A 37 0.190 -0.072 -6.600 1.00 0.00 H new ATOM 532 N LEU A 38 -3.936 -7.435 -4.156 1.00 0.00 N ATOM 533 CA LEU A 38 -4.669 -8.581 -3.630 1.00 0.00 C ATOM 534 C LEU A 38 -5.896 -8.130 -2.845 1.00 0.00 C ATOM 535 O LEU A 38 -6.973 -8.714 -2.965 1.00 0.00 O ATOM 536 CB LEU A 38 -3.759 -9.426 -2.736 1.00 0.00 C ATOM 537 CG LEU A 38 -2.718 -10.282 -3.457 1.00 0.00 C ATOM 538 CD1 LEU A 38 -3.396 -11.324 -4.333 1.00 0.00 C ATOM 539 CD2 LEU A 38 -1.789 -9.407 -4.287 1.00 0.00 C ATOM 0 H LEU A 38 -2.928 -7.475 -4.008 1.00 0.00 H new ATOM 0 HA LEU A 38 -5.003 -9.185 -4.473 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -3.239 -8.760 -2.048 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -4.385 -10.083 -2.132 1.00 0.00 H new ATOM 0 HG LEU A 38 -2.121 -10.801 -2.707 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -2.638 -11.923 -4.838 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -4.018 -11.971 -3.714 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -4.019 -10.825 -5.076 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -1.055 -10.034 -4.793 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -2.371 -8.859 -5.028 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -1.275 -8.701 -3.635 1.00 0.00 H new ATOM 551 N CYS A 39 -5.726 -7.084 -2.042 1.00 0.00 N ATOM 552 CA CYS A 39 -6.819 -6.552 -1.237 1.00 0.00 C ATOM 553 C CYS A 39 -7.897 -5.936 -2.124 1.00 0.00 C ATOM 554 O CYS A 39 -9.042 -6.389 -2.132 1.00 0.00 O ATOM 555 CB CYS A 39 -6.293 -5.505 -0.254 1.00 0.00 C ATOM 556 SG CYS A 39 -5.491 -6.208 1.223 1.00 0.00 S ATOM 0 H CYS A 39 -4.841 -6.588 -1.932 1.00 0.00 H new ATOM 0 HA CYS A 39 -7.260 -7.377 -0.677 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -5.580 -4.863 -0.771 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -7.121 -4.871 0.063 1.00 0.00 H new ATOM 0 HG CYS A 39 -5.281 -7.478 1.040 1.00 0.00 H new ATOM 561 N GLU A 40 -7.523 -4.902 -2.870 1.00 0.00 N ATOM 562 CA GLU A 40 -8.458 -4.224 -3.760 1.00 0.00 C ATOM 563 C GLU A 40 -9.249 -5.232 -4.588 1.00 0.00 C ATOM 564 O GLU A 40 -10.467 -5.117 -4.728 1.00 0.00 O ATOM 565 CB GLU A 40 -7.710 -3.262 -4.686 1.00 0.00 C ATOM 566 CG GLU A 40 -8.606 -2.576 -5.704 1.00 0.00 C ATOM 567 CD GLU A 40 -9.961 -2.206 -5.132 1.00 0.00 C ATOM 568 OE1 GLU A 40 -10.018 -1.812 -3.948 1.00 0.00 O ATOM 569 OE2 GLU A 40 -10.963 -2.309 -5.869 1.00 0.00 O ATOM 0 H GLU A 40 -6.579 -4.515 -2.876 1.00 0.00 H new ATOM 0 HA GLU A 40 -9.157 -3.656 -3.146 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -7.213 -2.503 -4.082 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -6.930 -3.811 -5.213 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -8.112 -1.676 -6.069 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -8.745 -3.234 -6.562 1.00 0.00 H new ATOM 576 N ARG A 41 -8.548 -6.220 -5.135 1.00 0.00 N ATOM 577 CA ARG A 41 -9.184 -7.248 -5.951 1.00 0.00 C ATOM 578 C ARG A 41 -10.039 -8.173 -5.090 1.00 0.00 C ATOM 579 O ARG A 41 -10.934 -8.853 -5.592 1.00 0.00 O ATOM 580 CB ARG A 41 -8.126 -8.062 -6.699 1.00 0.00 C ATOM 581 CG ARG A 41 -7.320 -8.985 -5.800 1.00 0.00 C ATOM 582 CD ARG A 41 -6.437 -9.921 -6.611 1.00 0.00 C ATOM 583 NE ARG A 41 -7.219 -10.910 -7.347 1.00 0.00 N ATOM 584 CZ ARG A 41 -6.709 -12.036 -7.833 1.00 0.00 C ATOM 585 NH1 ARG A 41 -5.424 -12.314 -7.662 1.00 0.00 N ATOM 586 NH2 ARG A 41 -7.484 -12.887 -8.492 1.00 0.00 N ATOM 0 H ARG A 41 -7.540 -6.330 -5.028 1.00 0.00 H new ATOM 0 HA ARG A 41 -9.831 -6.754 -6.675 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -8.615 -8.656 -7.470 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -7.446 -7.378 -7.207 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -6.701 -8.391 -5.128 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -7.997 -9.570 -5.177 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -5.838 -9.338 -7.311 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -5.742 -10.432 -5.945 1.00 0.00 H new ATOM 0 HE ARG A 41 -8.211 -10.726 -7.496 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -4.824 -11.662 -7.156 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -5.035 -13.180 -8.036 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -8.473 -12.677 -8.626 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -7.091 -13.751 -8.865 1.00 0.00 H new ATOM 600 N SER A 42 -9.755 -8.194 -3.791 1.00 0.00 N ATOM 601 CA SER A 42 -10.495 -9.039 -2.861 1.00 0.00 C ATOM 602 C SER A 42 -11.907 -8.504 -2.646 1.00 0.00 C ATOM 603 O SER A 42 -12.112 -7.297 -2.519 1.00 0.00 O ATOM 604 CB SER A 42 -9.760 -9.125 -1.522 1.00 0.00 C ATOM 605 OG SER A 42 -10.213 -10.232 -0.762 1.00 0.00 O ATOM 0 H SER A 42 -9.018 -7.636 -3.359 1.00 0.00 H new ATOM 0 HA SER A 42 -10.566 -10.037 -3.293 1.00 0.00 H new ATOM 0 HB2 SER A 42 -8.688 -9.214 -1.697 1.00 0.00 H new ATOM 0 HB3 SER A 42 -9.915 -8.205 -0.959 1.00 0.00 H new ATOM 0 HG SER A 42 -9.727 -10.266 0.088 1.00 0.00 H new ATOM 611 N GLN A 43 -12.878 -9.411 -2.606 1.00 0.00 N ATOM 612 CA GLN A 43 -14.271 -9.030 -2.407 1.00 0.00 C ATOM 613 C GLN A 43 -14.431 -8.194 -1.142 1.00 0.00 C ATOM 614 O GLN A 43 -15.471 -7.572 -0.926 1.00 0.00 O ATOM 615 CB GLN A 43 -15.155 -10.276 -2.325 1.00 0.00 C ATOM 616 CG GLN A 43 -16.642 -9.974 -2.417 1.00 0.00 C ATOM 617 CD GLN A 43 -17.268 -9.701 -1.064 1.00 0.00 C ATOM 618 OE1 GLN A 43 -17.005 -10.409 -0.091 1.00 0.00 O ATOM 619 NE2 GLN A 43 -18.102 -8.670 -0.994 1.00 0.00 N ATOM 0 H GLN A 43 -12.725 -10.414 -2.709 1.00 0.00 H new ATOM 0 HA GLN A 43 -14.583 -8.427 -3.260 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -14.881 -10.959 -3.129 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -14.955 -10.792 -1.386 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -16.794 -9.110 -3.064 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -17.151 -10.816 -2.885 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -18.291 -8.110 -1.825 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -18.553 -8.438 -0.109 1.00 0.00 H new ATOM 628 N GLU A 44 -13.395 -8.184 -0.309 1.00 0.00 N ATOM 629 CA GLU A 44 -13.423 -7.424 0.935 1.00 0.00 C ATOM 630 C GLU A 44 -13.302 -5.928 0.661 1.00 0.00 C ATOM 631 O GLU A 44 -13.954 -5.111 1.313 1.00 0.00 O ATOM 632 CB GLU A 44 -12.292 -7.878 1.861 1.00 0.00 C ATOM 633 CG GLU A 44 -12.618 -7.729 3.337 1.00 0.00 C ATOM 634 CD GLU A 44 -11.799 -8.657 4.212 1.00 0.00 C ATOM 635 OE1 GLU A 44 -10.589 -8.813 3.941 1.00 0.00 O ATOM 636 OE2 GLU A 44 -12.366 -9.228 5.167 1.00 0.00 O ATOM 0 H GLU A 44 -12.527 -8.693 -0.473 1.00 0.00 H new ATOM 0 HA GLU A 44 -14.379 -7.610 1.424 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -12.060 -8.922 1.652 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -11.395 -7.301 1.635 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -12.441 -6.698 3.642 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -13.678 -7.930 3.493 1.00 0.00 H new ATOM 643 N HIS A 45 -12.461 -5.575 -0.306 1.00 0.00 N ATOM 644 CA HIS A 45 -12.254 -4.177 -0.667 1.00 0.00 C ATOM 645 C HIS A 45 -12.673 -3.920 -2.111 1.00 0.00 C ATOM 646 O HIS A 45 -12.509 -2.815 -2.628 1.00 0.00 O ATOM 647 CB HIS A 45 -10.787 -3.791 -0.473 1.00 0.00 C ATOM 648 CG HIS A 45 -10.425 -3.510 0.952 1.00 0.00 C ATOM 649 ND1 HIS A 45 -9.662 -4.207 1.826 1.00 0.00 N flip ATOM 650 CD2 HIS A 45 -10.864 -2.394 1.634 1.00 0.00 C flip ATOM 651 CE1 HIS A 45 -9.653 -3.507 3.008 1.00 0.00 C flip ATOM 652 NE2 HIS A 45 -10.385 -2.417 2.865 1.00 0.00 N flip ATOM 0 H HIS A 45 -11.912 -6.238 -0.854 1.00 0.00 H new ATOM 0 HA HIS A 45 -12.874 -3.563 -0.013 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -10.155 -4.597 -0.848 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -10.569 -2.909 -1.075 1.00 0.00 H new ATOM 0 HD1 HIS A 45 -9.183 -5.088 1.641 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -11.500 -1.622 1.226 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -9.132 -3.800 3.908 1.00 0.00 H new ATOM 660 N ARG A 46 -13.215 -4.948 -2.757 1.00 0.00 N ATOM 661 CA ARG A 46 -13.656 -4.834 -4.141 1.00 0.00 C ATOM 662 C ARG A 46 -14.742 -3.771 -4.280 1.00 0.00 C ATOM 663 O ARG A 46 -15.577 -3.603 -3.393 1.00 0.00 O ATOM 664 CB ARG A 46 -14.178 -6.181 -4.645 1.00 0.00 C ATOM 665 CG ARG A 46 -15.659 -6.398 -4.380 1.00 0.00 C ATOM 666 CD ARG A 46 -16.515 -5.827 -5.500 1.00 0.00 C ATOM 667 NE ARG A 46 -16.570 -6.718 -6.655 1.00 0.00 N ATOM 668 CZ ARG A 46 -15.761 -6.612 -7.704 1.00 0.00 C ATOM 669 NH1 ARG A 46 -14.840 -5.659 -7.741 1.00 0.00 N ATOM 670 NH2 ARG A 46 -15.872 -7.461 -8.717 1.00 0.00 N ATOM 0 H ARG A 46 -13.359 -5.869 -2.343 1.00 0.00 H new ATOM 0 HA ARG A 46 -12.800 -4.535 -4.745 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -13.995 -6.254 -5.717 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -13.611 -6.982 -4.170 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -15.859 -7.464 -4.276 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -15.933 -5.928 -3.435 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -17.525 -5.650 -5.130 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -16.114 -4.861 -5.806 1.00 0.00 H new ATOM 0 HE ARG A 46 -17.267 -7.462 -6.657 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -14.751 -5.005 -6.963 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -14.220 -5.580 -8.547 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -16.579 -8.196 -8.691 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -15.251 -7.379 -9.522 1.00 0.00 H new ATOM 684 N GLY A 47 -14.723 -3.055 -5.401 1.00 0.00 N ATOM 685 CA GLY A 47 -15.709 -2.018 -5.635 1.00 0.00 C ATOM 686 C GLY A 47 -15.343 -0.707 -4.966 1.00 0.00 C ATOM 687 O GLY A 47 -15.730 0.365 -5.432 1.00 0.00 O ATOM 0 H GLY A 47 -14.042 -3.176 -6.151 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -15.815 -1.857 -6.708 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -16.678 -2.353 -5.265 1.00 0.00 H new ATOM 691 N HIS A 48 -14.596 -0.793 -3.870 1.00 0.00 N ATOM 692 CA HIS A 48 -14.178 0.395 -3.135 1.00 0.00 C ATOM 693 C HIS A 48 -13.266 1.270 -3.990 1.00 0.00 C ATOM 694 O HIS A 48 -12.336 0.777 -4.628 1.00 0.00 O ATOM 695 CB HIS A 48 -13.461 -0.003 -1.845 1.00 0.00 C ATOM 696 CG HIS A 48 -14.235 -0.969 -1.003 1.00 0.00 C ATOM 697 ND1 HIS A 48 -13.771 -1.459 0.200 1.00 0.00 N ATOM 698 CD2 HIS A 48 -15.449 -1.535 -1.194 1.00 0.00 C ATOM 699 CE1 HIS A 48 -14.666 -2.286 0.711 1.00 0.00 C ATOM 700 NE2 HIS A 48 -15.694 -2.349 -0.116 1.00 0.00 N ATOM 0 H HIS A 48 -14.268 -1.673 -3.472 1.00 0.00 H new ATOM 0 HA HIS A 48 -15.070 0.969 -2.883 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -12.497 -0.445 -2.096 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -13.258 0.894 -1.260 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -16.104 -1.376 -2.038 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -14.573 -2.819 1.645 1.00 0.00 H new ATOM 0 HE2 HIS A 48 -16.534 -2.911 0.024 1.00 0.00 H new ATOM 708 N HIS A 49 -13.539 2.571 -3.998 1.00 0.00 N ATOM 709 CA HIS A 49 -12.743 3.514 -4.775 1.00 0.00 C ATOM 710 C HIS A 49 -11.383 3.743 -4.122 1.00 0.00 C ATOM 711 O HIS A 49 -11.292 4.308 -3.031 1.00 0.00 O ATOM 712 CB HIS A 49 -13.484 4.844 -4.916 1.00 0.00 C ATOM 713 CG HIS A 49 -14.654 4.781 -5.850 1.00 0.00 C ATOM 714 ND1 HIS A 49 -15.962 4.869 -5.423 1.00 0.00 N ATOM 715 CD2 HIS A 49 -14.707 4.640 -7.195 1.00 0.00 C ATOM 716 CE1 HIS A 49 -16.769 4.783 -6.465 1.00 0.00 C ATOM 717 NE2 HIS A 49 -16.032 4.644 -7.553 1.00 0.00 N ATOM 0 H HIS A 49 -14.305 2.996 -3.475 1.00 0.00 H new ATOM 0 HA HIS A 49 -12.584 3.088 -5.766 1.00 0.00 H new ATOM 0 HB2 HIS A 49 -13.831 5.163 -3.933 1.00 0.00 H new ATOM 0 HB3 HIS A 49 -12.787 5.603 -5.270 1.00 0.00 H new ATOM 0 HD2 HIS A 49 -13.864 4.542 -7.862 1.00 0.00 H new ATOM 0 HE1 HIS A 49 -17.848 4.820 -6.433 1.00 0.00 H new ATOM 0 HE2 HIS A 49 -16.390 4.554 -8.504 1.00 0.00 H new ATOM 726 N THR A 50 -10.326 3.301 -4.797 1.00 0.00 N ATOM 727 CA THR A 50 -8.971 3.456 -4.282 1.00 0.00 C ATOM 728 C THR A 50 -8.170 4.438 -5.130 1.00 0.00 C ATOM 729 O THR A 50 -8.434 4.605 -6.321 1.00 0.00 O ATOM 730 CB THR A 50 -8.229 2.107 -4.239 1.00 0.00 C ATOM 731 OG1 THR A 50 -8.149 1.550 -5.556 1.00 0.00 O ATOM 732 CG2 THR A 50 -8.935 1.130 -3.311 1.00 0.00 C ATOM 0 H THR A 50 -10.382 2.833 -5.701 1.00 0.00 H new ATOM 0 HA THR A 50 -9.060 3.845 -3.268 1.00 0.00 H new ATOM 0 HB THR A 50 -7.223 2.283 -3.858 1.00 0.00 H new ATOM 0 HG1 THR A 50 -7.674 0.693 -5.521 1.00 0.00 H new ATOM 0 HG21 THR A 50 -8.393 0.185 -3.297 1.00 0.00 H new ATOM 0 HG22 THR A 50 -8.968 1.544 -2.303 1.00 0.00 H new ATOM 0 HG23 THR A 50 -9.951 0.960 -3.667 1.00 0.00 H new ATOM 740 N PHE A 51 -7.189 5.085 -4.509 1.00 0.00 N ATOM 741 CA PHE A 51 -6.348 6.050 -5.207 1.00 0.00 C ATOM 742 C PHE A 51 -4.880 5.858 -4.841 1.00 0.00 C ATOM 743 O PHE A 51 -4.538 5.465 -3.726 1.00 0.00 O ATOM 744 CB PHE A 51 -6.787 7.477 -4.871 1.00 0.00 C ATOM 745 CG PHE A 51 -8.260 7.709 -5.050 1.00 0.00 C ATOM 746 CD1 PHE A 51 -9.171 7.193 -4.143 1.00 0.00 C ATOM 747 CD2 PHE A 51 -8.734 8.443 -6.125 1.00 0.00 C ATOM 748 CE1 PHE A 51 -10.528 7.405 -4.304 1.00 0.00 C ATOM 749 CE2 PHE A 51 -10.089 8.659 -6.291 1.00 0.00 C ATOM 750 CZ PHE A 51 -10.987 8.138 -5.381 1.00 0.00 C ATOM 0 H PHE A 51 -6.957 4.958 -3.524 1.00 0.00 H new ATOM 0 HA PHE A 51 -6.461 5.885 -6.278 1.00 0.00 H new ATOM 0 HB2 PHE A 51 -6.515 7.699 -3.839 1.00 0.00 H new ATOM 0 HB3 PHE A 51 -6.238 8.176 -5.502 1.00 0.00 H new ATOM 0 HD1 PHE A 51 -8.817 6.618 -3.300 1.00 0.00 H new ATOM 0 HD2 PHE A 51 -8.037 8.851 -6.842 1.00 0.00 H new ATOM 0 HE1 PHE A 51 -11.228 6.998 -3.589 1.00 0.00 H new ATOM 0 HE2 PHE A 51 -10.445 9.235 -7.132 1.00 0.00 H new ATOM 0 HZ PHE A 51 -12.046 8.303 -5.511 1.00 0.00 H new ATOM 760 N PRO A 52 -3.989 6.141 -5.803 1.00 0.00 N ATOM 761 CA PRO A 52 -2.542 6.007 -5.606 1.00 0.00 C ATOM 762 C PRO A 52 -1.988 7.056 -4.648 1.00 0.00 C ATOM 763 O PRO A 52 -1.588 8.144 -5.064 1.00 0.00 O ATOM 764 CB PRO A 52 -1.972 6.214 -7.012 1.00 0.00 C ATOM 765 CG PRO A 52 -2.995 7.035 -7.718 1.00 0.00 C ATOM 766 CD PRO A 52 -4.325 6.615 -7.156 1.00 0.00 C ATOM 0 HA PRO A 52 -2.279 5.048 -5.161 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -1.009 6.724 -6.978 1.00 0.00 H new ATOM 0 HB3 PRO A 52 -1.810 5.262 -7.518 1.00 0.00 H new ATOM 0 HG2 PRO A 52 -2.821 8.099 -7.555 1.00 0.00 H new ATOM 0 HG3 PRO A 52 -2.956 6.866 -8.794 1.00 0.00 H new ATOM 0 HD2 PRO A 52 -5.030 7.446 -7.127 1.00 0.00 H new ATOM 0 HD3 PRO A 52 -4.784 5.828 -7.755 1.00 0.00 H new