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 154:sc= -1.43 USER MOD Set 1.2: A 33 LYS NZ :NH3+ -170:sc= -1.01 (180deg=-1.11) USER MOD Set 1.3: A 45 HIS : no HD1:sc= -2.24 K(o=-8.3,f=-9.1) USER MOD Set 1.4: A 48 HIS :FLIP no HD1:sc= -3.58! C(o=-9.1!,f=-8.3!) USER MOD Set 2.1: A 17 CYS SG : rot 152:sc= -1.18 USER MOD Set 2.2: A 20 HIS :FLIP no HE2:sc= -2.46 F(o=-4!,f=-2) USER MOD Set 2.3: A 36 CYS SG : rot -40:sc= 0.52 USER MOD Set 2.4: A 39 CYS SG : rot 6:sc= 1.13 USER MOD Set 3.1: A 16 HIS :FLIP no HE2:sc= -2.43 F(o=-5.6!,f=-2.4) USER MOD Set 3.2: A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= -1.87! C(o=-1.9!,f=-2.1!) USER MOD Single : A 42 SER OG : rot 59:sc= 1.01 USER MOD Single : A 43 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 49 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 50 THR OG1 : rot -170:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 168 N ASP A 15 5.748 -0.571 3.314 1.00 0.00 N ATOM 169 CA ASP A 15 4.306 -0.666 3.506 1.00 0.00 C ATOM 170 C ASP A 15 3.761 -1.957 2.903 1.00 0.00 C ATOM 171 O ASP A 15 2.763 -1.944 2.182 1.00 0.00 O ATOM 172 CB ASP A 15 3.606 0.540 2.879 1.00 0.00 C ATOM 173 CG ASP A 15 3.791 1.805 3.693 1.00 0.00 C ATOM 174 OD1 ASP A 15 3.076 1.970 4.704 1.00 0.00 O ATOM 175 OD2 ASP A 15 4.651 2.631 3.320 1.00 0.00 O ATOM 0 HA ASP A 15 4.107 -0.675 4.578 1.00 0.00 H new ATOM 0 HB2 ASP A 15 3.994 0.699 1.873 1.00 0.00 H new ATOM 0 HB3 ASP A 15 2.541 0.328 2.780 1.00 0.00 H new ATOM 180 N HIS A 16 4.423 -3.070 3.202 1.00 0.00 N ATOM 181 CA HIS A 16 4.006 -4.370 2.688 1.00 0.00 C ATOM 182 C HIS A 16 2.808 -4.903 3.469 1.00 0.00 C ATOM 183 O HIS A 16 2.837 -4.974 4.698 1.00 0.00 O ATOM 184 CB HIS A 16 5.162 -5.367 2.762 1.00 0.00 C ATOM 185 CG HIS A 16 6.062 -5.330 1.565 1.00 0.00 C ATOM 186 ND1 HIS A 16 6.481 -6.319 0.742 1.00 0.00 N flip ATOM 187 CD2 HIS A 16 6.644 -4.171 1.097 1.00 0.00 C flip ATOM 188 CE1 HIS A 16 7.298 -5.745 -0.201 1.00 0.00 C flip ATOM 189 NE2 HIS A 16 7.380 -4.448 0.035 1.00 0.00 N flip ATOM 0 H HIS A 16 5.251 -3.098 3.798 1.00 0.00 H new ATOM 0 HA HIS A 16 3.712 -4.244 1.646 1.00 0.00 H new ATOM 0 HB2 HIS A 16 5.751 -5.162 3.656 1.00 0.00 H new ATOM 0 HB3 HIS A 16 4.757 -6.373 2.871 1.00 0.00 H new ATOM 0 HD1 HIS A 16 6.236 -7.307 0.809 1.00 0.00 H new ATOM 0 HD2 HIS A 16 6.518 -3.190 1.531 1.00 0.00 H new ATOM 0 HE1 HIS A 16 7.793 -6.269 -1.005 1.00 0.00 H new ATOM 198 N CYS A 17 1.756 -5.276 2.748 1.00 0.00 N ATOM 199 CA CYS A 17 0.548 -5.801 3.372 1.00 0.00 C ATOM 200 C CYS A 17 0.863 -7.035 4.213 1.00 0.00 C ATOM 201 O CYS A 17 1.484 -7.983 3.733 1.00 0.00 O ATOM 202 CB CYS A 17 -0.492 -6.149 2.306 1.00 0.00 C ATOM 203 SG CYS A 17 -2.137 -6.554 2.976 1.00 0.00 S ATOM 0 H CYS A 17 1.716 -5.224 1.730 1.00 0.00 H new ATOM 0 HA CYS A 17 0.143 -5.030 4.027 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -0.588 -5.308 1.619 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -0.130 -6.996 1.724 1.00 0.00 H new ATOM 0 HG CYS A 17 -3.049 -6.254 2.099 1.00 0.00 H new ATOM 208 N ALA A 18 0.429 -7.015 5.469 1.00 0.00 N ATOM 209 CA ALA A 18 0.662 -8.133 6.375 1.00 0.00 C ATOM 210 C ALA A 18 -0.300 -9.281 6.090 1.00 0.00 C ATOM 211 O ALA A 18 -0.250 -10.323 6.744 1.00 0.00 O ATOM 212 CB ALA A 18 0.528 -7.676 7.821 1.00 0.00 C ATOM 0 H ALA A 18 -0.086 -6.237 5.882 1.00 0.00 H new ATOM 0 HA ALA A 18 1.677 -8.496 6.212 1.00 0.00 H new ATOM 0 HB1 ALA A 18 0.704 -8.520 8.487 1.00 0.00 H new ATOM 0 HB2 ALA A 18 1.260 -6.894 8.025 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -0.476 -7.286 7.988 1.00 0.00 H new ATOM 218 N ARG A 19 -1.176 -9.083 5.110 1.00 0.00 N ATOM 219 CA ARG A 19 -2.151 -10.102 4.739 1.00 0.00 C ATOM 220 C ARG A 19 -1.706 -10.850 3.486 1.00 0.00 C ATOM 221 O ARG A 19 -1.846 -12.070 3.396 1.00 0.00 O ATOM 222 CB ARG A 19 -3.522 -9.466 4.506 1.00 0.00 C ATOM 223 CG ARG A 19 -4.565 -10.440 3.983 1.00 0.00 C ATOM 224 CD ARG A 19 -5.963 -9.844 4.042 1.00 0.00 C ATOM 225 NE ARG A 19 -6.992 -10.874 4.151 1.00 0.00 N ATOM 226 CZ ARG A 19 -7.304 -11.485 5.289 1.00 0.00 C ATOM 227 NH1 ARG A 19 -6.670 -11.170 6.409 1.00 0.00 N ATOM 228 NH2 ARG A 19 -8.253 -12.412 5.307 1.00 0.00 N ATOM 0 H ARG A 19 -1.231 -8.227 4.559 1.00 0.00 H new ATOM 0 HA ARG A 19 -2.224 -10.815 5.560 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -3.877 -9.035 5.442 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -3.416 -8.645 3.797 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -4.327 -10.712 2.955 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -4.534 -11.358 4.570 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -6.034 -9.169 4.895 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -6.141 -9.247 3.148 1.00 0.00 H new ATOM 0 HE ARG A 19 -7.499 -11.139 3.307 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -5.941 -10.457 6.399 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -6.911 -11.640 7.281 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -8.744 -12.656 4.447 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -8.492 -12.880 6.181 1.00 0.00 H new ATOM 242 N HIS A 20 -1.169 -10.110 2.521 1.00 0.00 N ATOM 243 CA HIS A 20 -0.704 -10.704 1.272 1.00 0.00 C ATOM 244 C HIS A 20 0.796 -10.488 1.094 1.00 0.00 C ATOM 245 O HIS A 20 1.497 -11.345 0.558 1.00 0.00 O ATOM 246 CB HIS A 20 -1.461 -10.106 0.086 1.00 0.00 C ATOM 247 CG HIS A 20 -2.949 -10.123 0.255 1.00 0.00 C ATOM 248 ND1 HIS A 20 -3.866 -11.064 -0.070 1.00 0.00 N flip ATOM 249 CD2 HIS A 20 -3.654 -9.080 0.817 1.00 0.00 C flip ATOM 250 CE1 HIS A 20 -5.096 -10.578 0.299 1.00 0.00 C flip ATOM 251 NE2 HIS A 20 -4.941 -9.380 0.832 1.00 0.00 N flip ATOM 0 H HIS A 20 -1.045 -9.099 2.580 1.00 0.00 H new ATOM 0 HA HIS A 20 -0.897 -11.776 1.314 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -1.132 -9.077 -0.063 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -1.200 -10.658 -0.817 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -3.678 -11.966 -0.508 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -3.222 -8.162 1.187 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -6.037 -11.092 0.174 1.00 0.00 H new ATOM 259 N GLY A 21 1.282 -9.336 1.548 1.00 0.00 N ATOM 260 CA GLY A 21 2.695 -9.029 1.429 1.00 0.00 C ATOM 261 C GLY A 21 2.976 -8.001 0.350 1.00 0.00 C ATOM 262 O GLY A 21 4.071 -7.443 0.287 1.00 0.00 O ATOM 0 H GLY A 21 0.722 -8.611 1.996 1.00 0.00 H new ATOM 0 HA2 GLY A 21 3.065 -8.658 2.385 1.00 0.00 H new ATOM 0 HA3 GLY A 21 3.245 -9.944 1.207 1.00 0.00 H new ATOM 266 N GLU A 22 1.985 -7.752 -0.500 1.00 0.00 N ATOM 267 CA GLU A 22 2.133 -6.787 -1.583 1.00 0.00 C ATOM 268 C GLU A 22 2.281 -5.371 -1.032 1.00 0.00 C ATOM 269 O GLU A 22 1.681 -5.021 -0.016 1.00 0.00 O ATOM 270 CB GLU A 22 0.930 -6.856 -2.525 1.00 0.00 C ATOM 271 CG GLU A 22 1.039 -7.952 -3.572 1.00 0.00 C ATOM 272 CD GLU A 22 1.806 -9.161 -3.073 1.00 0.00 C ATOM 273 OE1 GLU A 22 1.272 -9.885 -2.207 1.00 0.00 O ATOM 274 OE2 GLU A 22 2.939 -9.383 -3.548 1.00 0.00 O ATOM 0 H GLU A 22 1.072 -8.205 -0.460 1.00 0.00 H new ATOM 0 HA GLU A 22 3.036 -7.039 -2.140 1.00 0.00 H new ATOM 0 HB2 GLU A 22 0.027 -7.016 -1.936 1.00 0.00 H new ATOM 0 HB3 GLU A 22 0.817 -5.895 -3.027 1.00 0.00 H new ATOM 0 HG2 GLU A 22 0.038 -8.261 -3.875 1.00 0.00 H new ATOM 0 HG3 GLU A 22 1.532 -7.554 -4.459 1.00 0.00 H new ATOM 281 N LYS A 23 3.085 -4.560 -1.711 1.00 0.00 N ATOM 282 CA LYS A 23 3.314 -3.182 -1.293 1.00 0.00 C ATOM 283 C LYS A 23 2.026 -2.369 -1.373 1.00 0.00 C ATOM 284 O LYS A 23 1.267 -2.481 -2.337 1.00 0.00 O ATOM 285 CB LYS A 23 4.392 -2.535 -2.165 1.00 0.00 C ATOM 286 CG LYS A 23 5.719 -3.274 -2.139 1.00 0.00 C ATOM 287 CD LYS A 23 6.469 -3.120 -3.452 1.00 0.00 C ATOM 288 CE LYS A 23 7.230 -1.805 -3.508 1.00 0.00 C ATOM 289 NZ LYS A 23 8.556 -1.902 -2.839 1.00 0.00 N ATOM 0 H LYS A 23 3.590 -4.834 -2.554 1.00 0.00 H new ATOM 0 HA LYS A 23 3.652 -3.194 -0.257 1.00 0.00 H new ATOM 0 HB2 LYS A 23 4.034 -2.484 -3.193 1.00 0.00 H new ATOM 0 HB3 LYS A 23 4.550 -1.509 -1.832 1.00 0.00 H new ATOM 0 HG2 LYS A 23 6.332 -2.894 -1.322 1.00 0.00 H new ATOM 0 HG3 LYS A 23 5.544 -4.331 -1.941 1.00 0.00 H new ATOM 0 HD2 LYS A 23 7.165 -3.950 -3.574 1.00 0.00 H new ATOM 0 HD3 LYS A 23 5.765 -3.170 -4.282 1.00 0.00 H new ATOM 0 HE2 LYS A 23 7.369 -1.510 -4.548 1.00 0.00 H new ATOM 0 HE3 LYS A 23 6.639 -1.023 -3.031 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 9.043 -0.985 -2.899 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 8.423 -2.159 -1.840 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 9.130 -2.630 -3.310 1.00 0.00 H new ATOM 303 N LEU A 24 1.785 -1.550 -0.355 1.00 0.00 N ATOM 304 CA LEU A 24 0.589 -0.716 -0.310 1.00 0.00 C ATOM 305 C LEU A 24 0.849 0.645 -0.949 1.00 0.00 C ATOM 306 O LEU A 24 1.479 1.515 -0.346 1.00 0.00 O ATOM 307 CB LEU A 24 0.124 -0.533 1.135 1.00 0.00 C ATOM 308 CG LEU A 24 -0.096 -1.816 1.937 1.00 0.00 C ATOM 309 CD1 LEU A 24 0.076 -1.552 3.425 1.00 0.00 C ATOM 310 CD2 LEU A 24 -1.476 -2.392 1.652 1.00 0.00 C ATOM 0 H LEU A 24 2.402 -1.446 0.450 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.195 -1.219 -0.876 1.00 0.00 H new ATOM 0 HB2 LEU A 24 0.861 0.077 1.658 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -0.809 0.031 1.127 1.00 0.00 H new ATOM 0 HG LEU A 24 0.652 -2.547 1.630 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -0.084 -2.477 3.979 1.00 0.00 H new ATOM 0 HD12 LEU A 24 1.085 -1.185 3.615 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -0.649 -0.805 3.748 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -1.616 -3.305 2.231 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -2.239 -1.665 1.931 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -1.563 -2.619 0.590 1.00 0.00 H new ATOM 322 N LEU A 25 0.360 0.823 -2.171 1.00 0.00 N ATOM 323 CA LEU A 25 0.537 2.079 -2.891 1.00 0.00 C ATOM 324 C LEU A 25 -0.808 2.743 -3.168 1.00 0.00 C ATOM 325 O LEU A 25 -0.868 3.837 -3.730 1.00 0.00 O ATOM 326 CB LEU A 25 1.279 1.835 -4.207 1.00 0.00 C ATOM 327 CG LEU A 25 2.617 1.103 -4.097 1.00 0.00 C ATOM 328 CD1 LEU A 25 3.153 0.761 -5.479 1.00 0.00 C ATOM 329 CD2 LEU A 25 3.623 1.944 -3.326 1.00 0.00 C ATOM 0 H LEU A 25 -0.162 0.113 -2.684 1.00 0.00 H new ATOM 0 HA LEU A 25 1.129 2.747 -2.265 1.00 0.00 H new ATOM 0 HB2 LEU A 25 0.628 1.263 -4.867 1.00 0.00 H new ATOM 0 HB3 LEU A 25 1.453 2.798 -4.687 1.00 0.00 H new ATOM 0 HG LEU A 25 2.457 0.173 -3.551 1.00 0.00 H new ATOM 0 HD11 LEU A 25 4.106 0.240 -5.381 1.00 0.00 H new ATOM 0 HD12 LEU A 25 2.440 0.119 -5.997 1.00 0.00 H new ATOM 0 HD13 LEU A 25 3.298 1.678 -6.050 1.00 0.00 H new ATOM 0 HD21 LEU A 25 4.569 1.407 -3.258 1.00 0.00 H new ATOM 0 HD22 LEU A 25 3.779 2.890 -3.844 1.00 0.00 H new ATOM 0 HD23 LEU A 25 3.242 2.138 -2.323 1.00 0.00 H new ATOM 341 N LEU A 26 -1.884 2.075 -2.769 1.00 0.00 N ATOM 342 CA LEU A 26 -3.230 2.601 -2.971 1.00 0.00 C ATOM 343 C LEU A 26 -3.840 3.059 -1.650 1.00 0.00 C ATOM 344 O LEU A 26 -3.332 2.739 -0.576 1.00 0.00 O ATOM 345 CB LEU A 26 -4.122 1.540 -3.618 1.00 0.00 C ATOM 346 CG LEU A 26 -3.793 1.179 -5.067 1.00 0.00 C ATOM 347 CD1 LEU A 26 -4.589 -0.040 -5.507 1.00 0.00 C ATOM 348 CD2 LEU A 26 -4.070 2.360 -5.986 1.00 0.00 C ATOM 0 H LEU A 26 -1.851 1.168 -2.304 1.00 0.00 H new ATOM 0 HA LEU A 26 -3.161 3.462 -3.635 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -4.067 0.632 -3.017 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -5.154 1.888 -3.577 1.00 0.00 H new ATOM 0 HG LEU A 26 -2.732 0.936 -5.130 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -4.342 -0.282 -6.541 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -4.341 -0.887 -4.867 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -5.655 0.174 -5.429 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -3.830 2.086 -7.013 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -5.123 2.633 -5.920 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -3.455 3.208 -5.684 1.00 0.00 H new ATOM 360 N PHE A 27 -4.935 3.807 -1.738 1.00 0.00 N ATOM 361 CA PHE A 27 -5.616 4.308 -0.550 1.00 0.00 C ATOM 362 C PHE A 27 -7.130 4.214 -0.711 1.00 0.00 C ATOM 363 O PHE A 27 -7.730 4.947 -1.498 1.00 0.00 O ATOM 364 CB PHE A 27 -5.210 5.758 -0.277 1.00 0.00 C ATOM 365 CG PHE A 27 -5.708 6.281 1.040 1.00 0.00 C ATOM 366 CD1 PHE A 27 -7.014 6.722 1.177 1.00 0.00 C ATOM 367 CD2 PHE A 27 -4.868 6.334 2.141 1.00 0.00 C ATOM 368 CE1 PHE A 27 -7.475 7.204 2.388 1.00 0.00 C ATOM 369 CE2 PHE A 27 -5.324 6.814 3.355 1.00 0.00 C ATOM 370 CZ PHE A 27 -6.629 7.251 3.478 1.00 0.00 C ATOM 0 H PHE A 27 -5.370 4.079 -2.620 1.00 0.00 H new ATOM 0 HA PHE A 27 -5.319 3.689 0.297 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -4.123 5.833 -0.301 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -5.592 6.391 -1.078 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -7.680 6.689 0.328 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -3.846 5.997 2.050 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -8.496 7.543 2.481 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -4.661 6.847 4.207 1.00 0.00 H new ATOM 0 HZ PHE A 27 -6.986 7.628 4.425 1.00 0.00 H new ATOM 380 N CYS A 28 -7.744 3.305 0.040 1.00 0.00 N ATOM 381 CA CYS A 28 -9.187 3.112 -0.019 1.00 0.00 C ATOM 382 C CYS A 28 -9.921 4.305 0.588 1.00 0.00 C ATOM 383 O CYS A 28 -9.520 4.829 1.627 1.00 0.00 O ATOM 384 CB CYS A 28 -9.582 1.829 0.717 1.00 0.00 C ATOM 385 SG CYS A 28 -11.205 1.161 0.228 1.00 0.00 S ATOM 0 H CYS A 28 -7.263 2.690 0.697 1.00 0.00 H new ATOM 0 HA CYS A 28 -9.474 3.025 -1.067 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -8.820 1.071 0.538 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -9.590 2.026 1.789 1.00 0.00 H new ATOM 0 HG CYS A 28 -11.224 -0.123 0.429 1.00 0.00 H new ATOM 390 N GLN A 29 -10.996 4.728 -0.069 1.00 0.00 N ATOM 391 CA GLN A 29 -11.785 5.859 0.405 1.00 0.00 C ATOM 392 C GLN A 29 -12.931 5.388 1.294 1.00 0.00 C ATOM 393 O GLN A 29 -13.347 6.095 2.212 1.00 0.00 O ATOM 394 CB GLN A 29 -12.336 6.656 -0.778 1.00 0.00 C ATOM 395 CG GLN A 29 -13.131 5.812 -1.762 1.00 0.00 C ATOM 396 CD GLN A 29 -14.327 6.550 -2.329 1.00 0.00 C ATOM 397 OE1 GLN A 29 -15.459 6.354 -1.885 1.00 0.00 O ATOM 398 NE2 GLN A 29 -14.084 7.404 -3.316 1.00 0.00 N ATOM 0 H GLN A 29 -11.341 4.305 -0.931 1.00 0.00 H new ATOM 0 HA GLN A 29 -11.132 6.503 0.995 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -12.973 7.456 -0.401 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -11.507 7.129 -1.305 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -12.479 5.502 -2.579 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -13.471 4.904 -1.264 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -13.130 7.536 -3.653 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -14.851 7.928 -3.737 1.00 0.00 H new ATOM 407 N GLU A 30 -13.437 4.191 1.016 1.00 0.00 N ATOM 408 CA GLU A 30 -14.536 3.628 1.790 1.00 0.00 C ATOM 409 C GLU A 30 -14.073 3.243 3.192 1.00 0.00 C ATOM 410 O GLU A 30 -14.801 3.421 4.169 1.00 0.00 O ATOM 411 CB GLU A 30 -15.116 2.403 1.079 1.00 0.00 C ATOM 412 CG GLU A 30 -16.113 2.749 -0.014 1.00 0.00 C ATOM 413 CD GLU A 30 -17.519 2.945 0.520 1.00 0.00 C ATOM 414 OE1 GLU A 30 -18.038 2.021 1.180 1.00 0.00 O ATOM 415 OE2 GLU A 30 -18.100 4.024 0.277 1.00 0.00 O ATOM 0 H GLU A 30 -13.103 3.593 0.260 1.00 0.00 H new ATOM 0 HA GLU A 30 -15.311 4.389 1.878 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -14.300 1.825 0.645 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -15.604 1.763 1.815 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -15.790 3.659 -0.520 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -16.119 1.954 -0.760 1.00 0.00 H new ATOM 422 N ASP A 31 -12.858 2.715 3.283 1.00 0.00 N ATOM 423 CA ASP A 31 -12.296 2.305 4.565 1.00 0.00 C ATOM 424 C ASP A 31 -11.255 3.311 5.048 1.00 0.00 C ATOM 425 O ASP A 31 -10.921 3.353 6.232 1.00 0.00 O ATOM 426 CB ASP A 31 -11.666 0.916 4.449 1.00 0.00 C ATOM 427 CG ASP A 31 -12.688 -0.159 4.138 1.00 0.00 C ATOM 428 OD1 ASP A 31 -13.295 -0.693 5.090 1.00 0.00 O ATOM 429 OD2 ASP A 31 -12.881 -0.467 2.943 1.00 0.00 O ATOM 0 H ASP A 31 -12.243 2.561 2.484 1.00 0.00 H new ATOM 0 HA ASP A 31 -13.105 2.268 5.294 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -10.907 0.929 3.667 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -11.158 0.671 5.382 1.00 0.00 H new ATOM 434 N GLY A 32 -10.746 4.119 4.124 1.00 0.00 N ATOM 435 CA GLY A 32 -9.748 5.112 4.475 1.00 0.00 C ATOM 436 C GLY A 32 -8.445 4.487 4.935 1.00 0.00 C ATOM 437 O GLY A 32 -7.750 5.040 5.788 1.00 0.00 O ATOM 0 H GLY A 32 -11.007 4.104 3.138 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -9.557 5.751 3.613 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -10.139 5.752 5.266 1.00 0.00 H new ATOM 441 N LYS A 33 -8.114 3.331 4.371 1.00 0.00 N ATOM 442 CA LYS A 33 -6.887 2.629 4.728 1.00 0.00 C ATOM 443 C LYS A 33 -6.170 2.118 3.483 1.00 0.00 C ATOM 444 O LYS A 33 -6.803 1.631 2.546 1.00 0.00 O ATOM 445 CB LYS A 33 -7.198 1.460 5.666 1.00 0.00 C ATOM 446 CG LYS A 33 -8.274 0.527 5.139 1.00 0.00 C ATOM 447 CD LYS A 33 -7.674 -0.642 4.376 1.00 0.00 C ATOM 448 CE LYS A 33 -6.994 -1.629 5.313 1.00 0.00 C ATOM 449 NZ LYS A 33 -6.381 -2.765 4.571 1.00 0.00 N ATOM 0 H LYS A 33 -8.679 2.860 3.664 1.00 0.00 H new ATOM 0 HA LYS A 33 -6.231 3.333 5.240 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -6.285 0.889 5.836 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -7.512 1.854 6.632 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -8.871 0.152 5.970 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -8.949 1.081 4.486 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -8.457 -1.152 3.815 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -6.951 -0.271 3.650 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -6.225 -1.113 5.888 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -7.722 -2.013 6.027 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -6.078 -3.497 5.245 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -7.079 -3.167 3.914 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -5.557 -2.425 4.035 1.00 0.00 H new ATOM 463 N VAL A 34 -4.846 2.230 3.479 1.00 0.00 N ATOM 464 CA VAL A 34 -4.043 1.777 2.350 1.00 0.00 C ATOM 465 C VAL A 34 -4.222 0.281 2.114 1.00 0.00 C ATOM 466 O VAL A 34 -4.142 -0.518 3.046 1.00 0.00 O ATOM 467 CB VAL A 34 -2.548 2.076 2.568 1.00 0.00 C ATOM 468 CG1 VAL A 34 -2.229 3.513 2.185 1.00 0.00 C ATOM 469 CG2 VAL A 34 -2.155 1.801 4.012 1.00 0.00 C ATOM 0 H VAL A 34 -4.306 2.631 4.246 1.00 0.00 H new ATOM 0 HA VAL A 34 -4.391 2.325 1.474 1.00 0.00 H new ATOM 0 HB VAL A 34 -1.966 1.416 1.925 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -1.168 3.706 2.346 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -2.471 3.672 1.134 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -2.818 4.193 2.800 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -1.095 2.018 4.148 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -2.743 2.434 4.676 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -2.344 0.754 4.248 1.00 0.00 H new ATOM 479 N ILE A 35 -4.463 -0.089 0.861 1.00 0.00 N ATOM 480 CA ILE A 35 -4.651 -1.489 0.502 1.00 0.00 C ATOM 481 C ILE A 35 -3.813 -1.862 -0.717 1.00 0.00 C ATOM 482 O ILE A 35 -3.480 -1.009 -1.540 1.00 0.00 O ATOM 483 CB ILE A 35 -6.131 -1.801 0.207 1.00 0.00 C ATOM 484 CG1 ILE A 35 -6.618 -0.984 -0.991 1.00 0.00 C ATOM 485 CG2 ILE A 35 -6.986 -1.516 1.433 1.00 0.00 C ATOM 486 CD1 ILE A 35 -7.990 -1.391 -1.482 1.00 0.00 C ATOM 0 H ILE A 35 -4.533 0.561 0.078 1.00 0.00 H new ATOM 0 HA ILE A 35 -4.326 -2.080 1.358 1.00 0.00 H new ATOM 0 HB ILE A 35 -6.223 -2.859 -0.038 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -6.637 0.071 -0.718 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -5.903 -1.089 -1.807 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -8.029 -1.741 1.210 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -6.650 -2.138 2.263 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -6.892 -0.465 1.706 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -8.271 -0.770 -2.333 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -7.972 -2.437 -1.787 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -8.717 -1.259 -0.681 1.00 0.00 H new ATOM 498 N CYS A 36 -3.476 -3.143 -0.826 1.00 0.00 N ATOM 499 CA CYS A 36 -2.677 -3.630 -1.944 1.00 0.00 C ATOM 500 C CYS A 36 -3.571 -4.194 -3.046 1.00 0.00 C ATOM 501 O CYS A 36 -4.795 -4.215 -2.916 1.00 0.00 O ATOM 502 CB CYS A 36 -1.697 -4.704 -1.468 1.00 0.00 C ATOM 503 SG CYS A 36 -2.498 -6.199 -0.802 1.00 0.00 S ATOM 0 H CYS A 36 -3.744 -3.862 -0.154 1.00 0.00 H new ATOM 0 HA CYS A 36 -2.115 -2.789 -2.350 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -1.055 -4.989 -2.301 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -1.052 -4.277 -0.700 1.00 0.00 H new ATOM 0 HG CYS A 36 -3.532 -5.858 -0.092 1.00 0.00 H new ATOM 508 N TRP A 37 -2.950 -4.648 -4.128 1.00 0.00 N ATOM 509 CA TRP A 37 -3.689 -5.212 -5.252 1.00 0.00 C ATOM 510 C TRP A 37 -4.625 -6.322 -4.787 1.00 0.00 C ATOM 511 O TRP A 37 -5.828 -6.285 -5.051 1.00 0.00 O ATOM 512 CB TRP A 37 -2.720 -5.754 -6.305 1.00 0.00 C ATOM 513 CG TRP A 37 -1.386 -5.071 -6.292 1.00 0.00 C ATOM 514 CD1 TRP A 37 -0.160 -5.670 -6.232 1.00 0.00 C ATOM 515 CD2 TRP A 37 -1.145 -3.661 -6.338 1.00 0.00 C ATOM 516 NE1 TRP A 37 0.829 -4.716 -6.238 1.00 0.00 N ATOM 517 CE2 TRP A 37 0.251 -3.476 -6.303 1.00 0.00 C ATOM 518 CE3 TRP A 37 -1.972 -2.536 -6.407 1.00 0.00 C ATOM 519 CZ2 TRP A 37 0.835 -2.212 -6.334 1.00 0.00 C ATOM 520 CZ3 TRP A 37 -1.390 -1.283 -6.437 1.00 0.00 C ATOM 521 CH2 TRP A 37 0.002 -1.129 -6.401 1.00 0.00 C ATOM 0 H TRP A 37 -1.938 -4.637 -4.251 1.00 0.00 H new ATOM 0 HA TRP A 37 -4.290 -4.417 -5.695 1.00 0.00 H new ATOM 0 HB2 TRP A 37 -2.575 -6.822 -6.140 1.00 0.00 H new ATOM 0 HB3 TRP A 37 -3.168 -5.642 -7.292 1.00 0.00 H new ATOM 0 HD1 TRP A 37 0.007 -6.736 -6.187 1.00 0.00 H new ATOM 0 HE1 TRP A 37 1.831 -4.901 -6.200 1.00 0.00 H new ATOM 0 HE3 TRP A 37 -3.046 -2.644 -6.436 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 1.908 -2.091 -6.306 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 -2.019 -0.407 -6.489 1.00 0.00 H new ATOM 0 HH2 TRP A 37 0.426 -0.136 -6.427 1.00 0.00 H new ATOM 532 N LEU A 38 -4.068 -7.308 -4.092 1.00 0.00 N ATOM 533 CA LEU A 38 -4.854 -8.429 -3.589 1.00 0.00 C ATOM 534 C LEU A 38 -6.047 -7.935 -2.776 1.00 0.00 C ATOM 535 O LEU A 38 -7.136 -8.508 -2.841 1.00 0.00 O ATOM 536 CB LEU A 38 -3.981 -9.345 -2.730 1.00 0.00 C ATOM 537 CG LEU A 38 -3.128 -10.363 -3.488 1.00 0.00 C ATOM 538 CD1 LEU A 38 -4.012 -11.373 -4.203 1.00 0.00 C ATOM 539 CD2 LEU A 38 -2.212 -9.659 -4.478 1.00 0.00 C ATOM 0 H LEU A 38 -3.075 -7.354 -3.864 1.00 0.00 H new ATOM 0 HA LEU A 38 -5.228 -8.992 -4.444 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -3.319 -8.723 -2.128 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -4.627 -9.885 -2.038 1.00 0.00 H new ATOM 0 HG LEU A 38 -2.509 -10.898 -2.768 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -3.388 -12.089 -4.737 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -4.626 -11.900 -3.473 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -4.657 -10.854 -4.912 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -1.612 -10.399 -5.008 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -2.813 -9.098 -5.194 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -1.554 -8.975 -3.942 1.00 0.00 H new ATOM 551 N CYS A 39 -5.836 -6.869 -2.012 1.00 0.00 N ATOM 552 CA CYS A 39 -6.893 -6.297 -1.187 1.00 0.00 C ATOM 553 C CYS A 39 -7.955 -5.626 -2.053 1.00 0.00 C ATOM 554 O CYS A 39 -9.127 -6.001 -2.017 1.00 0.00 O ATOM 555 CB CYS A 39 -6.307 -5.283 -0.202 1.00 0.00 C ATOM 556 SG CYS A 39 -5.525 -6.034 1.261 1.00 0.00 S ATOM 0 H CYS A 39 -4.941 -6.383 -1.947 1.00 0.00 H new ATOM 0 HA CYS A 39 -7.363 -7.107 -0.628 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -5.569 -4.672 -0.722 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -7.101 -4.612 0.128 1.00 0.00 H new ATOM 0 HG CYS A 39 -5.502 -7.327 1.125 1.00 0.00 H new ATOM 561 N GLU A 40 -7.537 -4.633 -2.831 1.00 0.00 N ATOM 562 CA GLU A 40 -8.453 -3.910 -3.705 1.00 0.00 C ATOM 563 C GLU A 40 -9.266 -4.878 -4.560 1.00 0.00 C ATOM 564 O GLU A 40 -10.452 -4.656 -4.810 1.00 0.00 O ATOM 565 CB GLU A 40 -7.679 -2.944 -4.605 1.00 0.00 C ATOM 566 CG GLU A 40 -8.508 -2.378 -5.746 1.00 0.00 C ATOM 567 CD GLU A 40 -8.849 -3.421 -6.793 1.00 0.00 C ATOM 568 OE1 GLU A 40 -7.967 -4.242 -7.121 1.00 0.00 O ATOM 569 OE2 GLU A 40 -9.997 -3.417 -7.283 1.00 0.00 O ATOM 0 H GLU A 40 -6.570 -4.311 -2.874 1.00 0.00 H new ATOM 0 HA GLU A 40 -9.139 -3.340 -3.078 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -7.300 -2.121 -3.999 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -6.813 -3.461 -5.018 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -9.430 -1.956 -5.346 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -7.961 -1.561 -6.217 1.00 0.00 H new ATOM 576 N ARG A 41 -8.621 -5.950 -5.006 1.00 0.00 N ATOM 577 CA ARG A 41 -9.283 -6.951 -5.834 1.00 0.00 C ATOM 578 C ARG A 41 -9.992 -7.990 -4.969 1.00 0.00 C ATOM 579 O ARG A 41 -10.852 -8.728 -5.448 1.00 0.00 O ATOM 580 CB ARG A 41 -8.268 -7.640 -6.748 1.00 0.00 C ATOM 581 CG ARG A 41 -7.485 -8.748 -6.063 1.00 0.00 C ATOM 582 CD ARG A 41 -8.187 -10.091 -6.197 1.00 0.00 C ATOM 583 NE ARG A 41 -7.361 -11.191 -5.707 1.00 0.00 N ATOM 584 CZ ARG A 41 -7.500 -12.449 -6.108 1.00 0.00 C ATOM 585 NH1 ARG A 41 -8.427 -12.765 -7.001 1.00 0.00 N ATOM 586 NH2 ARG A 41 -6.710 -13.395 -5.616 1.00 0.00 N ATOM 0 H ARG A 41 -7.640 -6.148 -4.808 1.00 0.00 H new ATOM 0 HA ARG A 41 -10.028 -6.444 -6.447 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -8.791 -8.055 -7.609 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -7.569 -6.895 -7.128 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -6.488 -8.813 -6.498 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -7.358 -8.506 -5.008 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -9.125 -10.067 -5.642 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -8.440 -10.265 -7.243 1.00 0.00 H new ATOM 0 HE ARG A 41 -6.638 -10.981 -5.019 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -9.036 -12.041 -7.382 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -8.531 -13.732 -7.307 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -5.995 -13.156 -4.929 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -6.818 -14.361 -5.925 1.00 0.00 H new ATOM 600 N SER A 42 -9.623 -8.040 -3.693 1.00 0.00 N ATOM 601 CA SER A 42 -10.220 -8.991 -2.762 1.00 0.00 C ATOM 602 C SER A 42 -11.687 -8.656 -2.510 1.00 0.00 C ATOM 603 O SER A 42 -12.087 -7.494 -2.562 1.00 0.00 O ATOM 604 CB SER A 42 -9.451 -8.994 -1.440 1.00 0.00 C ATOM 605 OG SER A 42 -8.448 -9.994 -1.435 1.00 0.00 O ATOM 0 H SER A 42 -8.914 -7.434 -3.280 1.00 0.00 H new ATOM 0 HA SER A 42 -10.164 -9.984 -3.209 1.00 0.00 H new ATOM 0 HB2 SER A 42 -8.995 -8.017 -1.279 1.00 0.00 H new ATOM 0 HB3 SER A 42 -10.142 -9.164 -0.614 1.00 0.00 H new ATOM 0 HG SER A 42 -7.826 -9.838 -2.176 1.00 0.00 H new ATOM 611 N GLN A 43 -12.484 -9.685 -2.236 1.00 0.00 N ATOM 612 CA GLN A 43 -13.907 -9.500 -1.976 1.00 0.00 C ATOM 613 C GLN A 43 -14.127 -8.587 -0.775 1.00 0.00 C ATOM 614 O GLN A 43 -15.252 -8.173 -0.496 1.00 0.00 O ATOM 615 CB GLN A 43 -14.582 -10.851 -1.735 1.00 0.00 C ATOM 616 CG GLN A 43 -16.085 -10.830 -1.964 1.00 0.00 C ATOM 617 CD GLN A 43 -16.747 -12.148 -1.615 1.00 0.00 C ATOM 618 OE1 GLN A 43 -16.408 -13.193 -2.171 1.00 0.00 O ATOM 619 NE2 GLN A 43 -17.698 -12.106 -0.689 1.00 0.00 N ATOM 0 H GLN A 43 -12.169 -10.654 -2.188 1.00 0.00 H new ATOM 0 HA GLN A 43 -14.353 -9.030 -2.853 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -14.133 -11.595 -2.393 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -14.383 -11.170 -0.712 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -16.529 -10.035 -1.365 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -16.286 -10.592 -3.009 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -17.947 -11.218 -0.254 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -18.179 -12.962 -0.413 1.00 0.00 H new ATOM 628 N GLU A 44 -13.045 -8.277 -0.067 1.00 0.00 N ATOM 629 CA GLU A 44 -13.121 -7.413 1.105 1.00 0.00 C ATOM 630 C GLU A 44 -13.203 -5.945 0.695 1.00 0.00 C ATOM 631 O GLU A 44 -13.980 -5.174 1.259 1.00 0.00 O ATOM 632 CB GLU A 44 -11.907 -7.635 2.009 1.00 0.00 C ATOM 633 CG GLU A 44 -11.919 -8.975 2.726 1.00 0.00 C ATOM 634 CD GLU A 44 -11.011 -8.994 3.940 1.00 0.00 C ATOM 635 OE1 GLU A 44 -9.791 -8.787 3.773 1.00 0.00 O ATOM 636 OE2 GLU A 44 -11.521 -9.218 5.058 1.00 0.00 O ATOM 0 H GLU A 44 -12.106 -8.611 -0.285 1.00 0.00 H new ATOM 0 HA GLU A 44 -14.026 -7.669 1.655 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -11.000 -7.561 1.409 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -11.865 -6.836 2.750 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -12.938 -9.209 3.035 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -11.609 -9.757 2.033 1.00 0.00 H new ATOM 643 N HIS A 45 -12.395 -5.566 -0.290 1.00 0.00 N ATOM 644 CA HIS A 45 -12.375 -4.191 -0.776 1.00 0.00 C ATOM 645 C HIS A 45 -12.934 -4.108 -2.193 1.00 0.00 C ATOM 646 O HIS A 45 -12.714 -3.125 -2.901 1.00 0.00 O ATOM 647 CB HIS A 45 -10.950 -3.638 -0.745 1.00 0.00 C ATOM 648 CG HIS A 45 -10.434 -3.390 0.639 1.00 0.00 C ATOM 649 ND1 HIS A 45 -10.835 -2.320 1.412 1.00 0.00 N ATOM 650 CD2 HIS A 45 -9.545 -4.082 1.390 1.00 0.00 C ATOM 651 CE1 HIS A 45 -10.214 -2.364 2.577 1.00 0.00 C ATOM 652 NE2 HIS A 45 -9.426 -3.424 2.589 1.00 0.00 N ATOM 0 H HIS A 45 -11.746 -6.191 -0.767 1.00 0.00 H new ATOM 0 HA HIS A 45 -13.005 -3.590 -0.120 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -10.286 -4.339 -1.251 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -10.919 -2.705 -1.308 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -9.026 -4.984 1.100 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -10.331 -1.654 3.383 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -8.826 -3.708 3.364 1.00 0.00 H new ATOM 660 N ARG A 46 -13.658 -5.146 -2.601 1.00 0.00 N ATOM 661 CA ARG A 46 -14.247 -5.190 -3.933 1.00 0.00 C ATOM 662 C ARG A 46 -15.228 -4.039 -4.133 1.00 0.00 C ATOM 663 O ARG A 46 -16.057 -3.759 -3.267 1.00 0.00 O ATOM 664 CB ARG A 46 -14.959 -6.526 -4.155 1.00 0.00 C ATOM 665 CG ARG A 46 -15.141 -6.883 -5.621 1.00 0.00 C ATOM 666 CD ARG A 46 -15.937 -8.168 -5.787 1.00 0.00 C ATOM 667 NE ARG A 46 -16.252 -8.441 -7.187 1.00 0.00 N ATOM 668 CZ ARG A 46 -16.252 -9.659 -7.716 1.00 0.00 C ATOM 669 NH1 ARG A 46 -15.956 -10.712 -6.966 1.00 0.00 N ATOM 670 NH2 ARG A 46 -16.548 -9.827 -8.998 1.00 0.00 N ATOM 0 H ARG A 46 -13.850 -5.967 -2.028 1.00 0.00 H new ATOM 0 HA ARG A 46 -13.443 -5.089 -4.662 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -14.391 -7.317 -3.665 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -15.937 -6.491 -3.674 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -15.652 -6.068 -6.134 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -14.165 -6.995 -6.093 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -15.369 -9.002 -5.374 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -16.862 -8.098 -5.215 1.00 0.00 H new ATOM 0 HE ARG A 46 -16.485 -7.653 -7.791 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -15.727 -10.588 -5.980 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -15.957 -11.646 -7.375 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -16.776 -9.020 -9.579 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -16.548 -10.763 -9.403 1.00 0.00 H new ATOM 684 N GLY A 47 -15.128 -3.374 -5.280 1.00 0.00 N ATOM 685 CA GLY A 47 -16.012 -2.261 -5.572 1.00 0.00 C ATOM 686 C GLY A 47 -15.684 -1.029 -4.751 1.00 0.00 C ATOM 687 O GLY A 47 -16.504 -0.119 -4.630 1.00 0.00 O ATOM 0 H GLY A 47 -14.450 -3.586 -6.012 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -15.945 -2.016 -6.632 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -17.042 -2.559 -5.379 1.00 0.00 H new ATOM 691 N HIS A 48 -14.481 -1.001 -4.185 1.00 0.00 N ATOM 692 CA HIS A 48 -14.047 0.129 -3.370 1.00 0.00 C ATOM 693 C HIS A 48 -13.144 1.061 -4.172 1.00 0.00 C ATOM 694 O HIS A 48 -12.273 0.611 -4.917 1.00 0.00 O ATOM 695 CB HIS A 48 -13.310 -0.367 -2.125 1.00 0.00 C ATOM 696 CG HIS A 48 -14.169 -1.179 -1.205 1.00 0.00 C ATOM 697 ND1 HIS A 48 -15.372 -1.767 -1.405 1.00 0.00 N flip ATOM 698 CD2 HIS A 48 -13.818 -1.461 0.098 1.00 0.00 C flip ATOM 699 CE1 HIS A 48 -15.720 -2.390 -0.232 1.00 0.00 C flip ATOM 700 NE2 HIS A 48 -14.766 -2.191 0.659 1.00 0.00 N flip ATOM 0 H HIS A 48 -13.791 -1.746 -4.275 1.00 0.00 H new ATOM 0 HA HIS A 48 -14.932 0.685 -3.062 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -12.454 -0.967 -2.434 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -12.917 0.491 -1.579 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -12.910 -1.136 0.584 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -16.627 -2.952 -0.065 1.00 0.00 H new ATOM 0 HE2 HIS A 48 -14.762 -2.541 1.617 1.00 0.00 H new ATOM 708 N HIS A 49 -13.359 2.364 -4.016 1.00 0.00 N ATOM 709 CA HIS A 49 -12.564 3.360 -4.725 1.00 0.00 C ATOM 710 C HIS A 49 -11.200 3.538 -4.066 1.00 0.00 C ATOM 711 O HIS A 49 -11.108 3.852 -2.878 1.00 0.00 O ATOM 712 CB HIS A 49 -13.303 4.699 -4.764 1.00 0.00 C ATOM 713 CG HIS A 49 -14.277 4.812 -5.896 1.00 0.00 C ATOM 714 ND1 HIS A 49 -15.632 4.603 -5.747 1.00 0.00 N ATOM 715 CD2 HIS A 49 -14.086 5.118 -7.201 1.00 0.00 C ATOM 716 CE1 HIS A 49 -16.232 4.773 -6.911 1.00 0.00 C ATOM 717 NE2 HIS A 49 -15.317 5.086 -7.810 1.00 0.00 N ATOM 0 H HIS A 49 -14.077 2.754 -3.405 1.00 0.00 H new ATOM 0 HA HIS A 49 -12.411 3.007 -5.745 1.00 0.00 H new ATOM 0 HB2 HIS A 49 -13.835 4.839 -3.823 1.00 0.00 H new ATOM 0 HB3 HIS A 49 -12.574 5.505 -4.841 1.00 0.00 H new ATOM 0 HD2 HIS A 49 -13.142 5.345 -7.675 1.00 0.00 H new ATOM 0 HE1 HIS A 49 -17.291 4.673 -7.096 1.00 0.00 H new ATOM 0 HE2 HIS A 49 -15.495 5.274 -8.797 1.00 0.00 H new ATOM 726 N THR A 50 -10.141 3.334 -4.843 1.00 0.00 N ATOM 727 CA THR A 50 -8.782 3.469 -4.334 1.00 0.00 C ATOM 728 C THR A 50 -8.028 4.572 -5.067 1.00 0.00 C ATOM 729 O THR A 50 -8.163 4.730 -6.281 1.00 0.00 O ATOM 730 CB THR A 50 -7.998 2.150 -4.469 1.00 0.00 C ATOM 731 OG1 THR A 50 -8.160 1.616 -5.788 1.00 0.00 O ATOM 732 CG2 THR A 50 -8.471 1.132 -3.443 1.00 0.00 C ATOM 0 H THR A 50 -10.199 3.075 -5.828 1.00 0.00 H new ATOM 0 HA THR A 50 -8.864 3.728 -3.278 1.00 0.00 H new ATOM 0 HB THR A 50 -6.944 2.360 -4.290 1.00 0.00 H new ATOM 0 HG1 THR A 50 -7.794 0.707 -5.820 1.00 0.00 H new ATOM 0 HG21 THR A 50 -7.903 0.209 -3.558 1.00 0.00 H new ATOM 0 HG22 THR A 50 -8.319 1.529 -2.439 1.00 0.00 H new ATOM 0 HG23 THR A 50 -9.531 0.927 -3.595 1.00 0.00 H new ATOM 740 N PHE A 51 -7.233 5.335 -4.323 1.00 0.00 N ATOM 741 CA PHE A 51 -6.457 6.424 -4.903 1.00 0.00 C ATOM 742 C PHE A 51 -4.965 6.218 -4.661 1.00 0.00 C ATOM 743 O PHE A 51 -4.542 5.731 -3.612 1.00 0.00 O ATOM 744 CB PHE A 51 -6.900 7.765 -4.313 1.00 0.00 C ATOM 745 CG PHE A 51 -8.368 8.037 -4.480 1.00 0.00 C ATOM 746 CD1 PHE A 51 -9.306 7.323 -3.751 1.00 0.00 C ATOM 747 CD2 PHE A 51 -8.810 9.006 -5.366 1.00 0.00 C ATOM 748 CE1 PHE A 51 -10.657 7.572 -3.902 1.00 0.00 C ATOM 749 CE2 PHE A 51 -10.160 9.259 -5.521 1.00 0.00 C ATOM 750 CZ PHE A 51 -11.085 8.540 -4.789 1.00 0.00 C ATOM 0 H PHE A 51 -7.110 5.219 -3.317 1.00 0.00 H new ATOM 0 HA PHE A 51 -6.635 6.431 -5.978 1.00 0.00 H new ATOM 0 HB2 PHE A 51 -6.653 7.785 -3.252 1.00 0.00 H new ATOM 0 HB3 PHE A 51 -6.334 8.567 -4.787 1.00 0.00 H new ATOM 0 HD1 PHE A 51 -8.977 6.563 -3.057 1.00 0.00 H new ATOM 0 HD2 PHE A 51 -8.092 9.570 -5.942 1.00 0.00 H new ATOM 0 HE1 PHE A 51 -11.378 7.010 -3.327 1.00 0.00 H new ATOM 0 HE2 PHE A 51 -10.491 10.018 -6.214 1.00 0.00 H new ATOM 0 HZ PHE A 51 -12.140 8.734 -4.910 1.00 0.00 H new ATOM 760 N PRO A 52 -4.147 6.597 -5.655 1.00 0.00 N ATOM 761 CA PRO A 52 -2.689 6.463 -5.574 1.00 0.00 C ATOM 762 C PRO A 52 -2.073 7.429 -4.568 1.00 0.00 C ATOM 763 O PRO A 52 -1.544 8.477 -4.940 1.00 0.00 O ATOM 764 CB PRO A 52 -2.223 6.800 -6.993 1.00 0.00 C ATOM 765 CG PRO A 52 -3.299 7.669 -7.548 1.00 0.00 C ATOM 766 CD PRO A 52 -4.582 7.184 -6.933 1.00 0.00 C ATOM 0 HA PRO A 52 -2.389 5.471 -5.236 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -1.263 7.316 -6.982 1.00 0.00 H new ATOM 0 HB3 PRO A 52 -2.094 5.899 -7.592 1.00 0.00 H new ATOM 0 HG2 PRO A 52 -3.120 8.716 -7.303 1.00 0.00 H new ATOM 0 HG3 PRO A 52 -3.336 7.598 -8.635 1.00 0.00 H new ATOM 0 HD2 PRO A 52 -5.288 8.000 -6.781 1.00 0.00 H new ATOM 0 HD3 PRO A 52 -5.078 6.447 -7.565 1.00 0.00 H new