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 -34:sc= -1.48 USER MOD Set 1.2: A 33 LYS NZ :NH3+ -174:sc= -1.37 (180deg=-1.8) USER MOD Set 1.3: A 45 HIS : no HE2:sc= -2.77! X(o=-9.7!,f=-9.9) USER MOD Set 1.4: A 48 HIS : no HD1:sc= -4.12! C(o=-9.7!,f=-9.9!) USER MOD Set 2.1: A 17 CYS SG : rot 152:sc= -1.24 USER MOD Set 2.2: A 20 HIS :FLIP no HD1:sc= -3.8! C(o=-6!,f=-5.3!) USER MOD Set 2.3: A 36 CYS SG : rot -31:sc= -0.438 USER MOD Set 2.4: A 39 CYS SG : rot 180:sc= 0.224 USER MOD Single : A 16 HIS : no HE2:sc= -2.26! C(o=-2.3!,f=-3.8!) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= -0.102 K(o=-0.1,f=-2!) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 43 GLN : amide:sc= 0 K(o=0,f=-0.78) USER MOD Single : A 49 HIS : no HD1:sc= -0.0291 X(o=-0.029,f=-0.011) USER MOD Single : A 50 THR OG1 : rot -140:sc= -0.157 USER MOD ----------------------------------------------------------------- ATOM 168 N ASP A 15 5.264 -0.074 3.257 1.00 0.00 N ATOM 169 CA ASP A 15 3.830 -0.241 3.461 1.00 0.00 C ATOM 170 C ASP A 15 3.338 -1.537 2.823 1.00 0.00 C ATOM 171 O ASP A 15 2.337 -1.547 2.106 1.00 0.00 O ATOM 172 CB ASP A 15 3.068 0.950 2.878 1.00 0.00 C ATOM 173 CG ASP A 15 3.267 2.217 3.687 1.00 0.00 C ATOM 174 OD1 ASP A 15 3.401 2.115 4.924 1.00 0.00 O ATOM 175 OD2 ASP A 15 3.289 3.310 3.082 1.00 0.00 O ATOM 0 HA ASP A 15 3.644 -0.291 4.534 1.00 0.00 H new ATOM 0 HB2 ASP A 15 3.397 1.121 1.853 1.00 0.00 H new ATOM 0 HB3 ASP A 15 2.005 0.712 2.836 1.00 0.00 H new ATOM 180 N HIS A 16 4.049 -2.628 3.088 1.00 0.00 N ATOM 181 CA HIS A 16 3.685 -3.930 2.540 1.00 0.00 C ATOM 182 C HIS A 16 2.584 -4.581 3.371 1.00 0.00 C ATOM 183 O HIS A 16 2.682 -4.661 4.596 1.00 0.00 O ATOM 184 CB HIS A 16 4.909 -4.845 2.487 1.00 0.00 C ATOM 185 CG HIS A 16 5.876 -4.489 1.400 1.00 0.00 C ATOM 186 ND1 HIS A 16 6.641 -5.426 0.737 1.00 0.00 N ATOM 187 CD2 HIS A 16 6.200 -3.291 0.861 1.00 0.00 C ATOM 188 CE1 HIS A 16 7.394 -4.819 -0.162 1.00 0.00 C ATOM 189 NE2 HIS A 16 7.146 -3.523 -0.108 1.00 0.00 N ATOM 0 H HIS A 16 4.880 -2.637 3.679 1.00 0.00 H new ATOM 0 HA HIS A 16 3.310 -3.778 1.528 1.00 0.00 H new ATOM 0 HB2 HIS A 16 5.424 -4.806 3.447 1.00 0.00 H new ATOM 0 HB3 HIS A 16 4.578 -5.874 2.345 1.00 0.00 H new ATOM 0 HD1 HIS A 16 6.627 -6.431 0.914 1.00 0.00 H new ATOM 0 HD2 HIS A 16 5.791 -2.331 1.140 1.00 0.00 H new ATOM 0 HE1 HIS A 16 8.094 -5.301 -0.828 1.00 0.00 H new ATOM 198 N CYS A 17 1.536 -5.044 2.698 1.00 0.00 N ATOM 199 CA CYS A 17 0.416 -5.687 3.374 1.00 0.00 C ATOM 200 C CYS A 17 0.884 -6.902 4.168 1.00 0.00 C ATOM 201 O CYS A 17 1.446 -7.844 3.608 1.00 0.00 O ATOM 202 CB CYS A 17 -0.647 -6.107 2.356 1.00 0.00 C ATOM 203 SG CYS A 17 -2.228 -6.620 3.102 1.00 0.00 S ATOM 0 H CYS A 17 1.439 -4.986 1.684 1.00 0.00 H new ATOM 0 HA CYS A 17 -0.019 -4.968 4.068 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -0.831 -5.276 1.675 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -0.256 -6.929 1.757 1.00 0.00 H new ATOM 0 HG CYS A 17 -3.198 -6.383 2.269 1.00 0.00 H new ATOM 208 N ALA A 18 0.650 -6.874 5.476 1.00 0.00 N ATOM 209 CA ALA A 18 1.045 -7.973 6.347 1.00 0.00 C ATOM 210 C ALA A 18 0.203 -9.216 6.079 1.00 0.00 C ATOM 211 O ALA A 18 0.516 -10.305 6.561 1.00 0.00 O ATOM 212 CB ALA A 18 0.928 -7.559 7.806 1.00 0.00 C ATOM 0 H ALA A 18 0.188 -6.101 5.956 1.00 0.00 H new ATOM 0 HA ALA A 18 2.085 -8.217 6.133 1.00 0.00 H new ATOM 0 HB1 ALA A 18 1.226 -8.390 8.445 1.00 0.00 H new ATOM 0 HB2 ALA A 18 1.578 -6.704 7.995 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -0.104 -7.285 8.025 1.00 0.00 H new ATOM 218 N ARG A 19 -0.867 -9.046 5.309 1.00 0.00 N ATOM 219 CA ARG A 19 -1.755 -10.154 4.979 1.00 0.00 C ATOM 220 C ARG A 19 -1.285 -10.870 3.717 1.00 0.00 C ATOM 221 O ARG A 19 -1.068 -12.083 3.723 1.00 0.00 O ATOM 222 CB ARG A 19 -3.186 -9.649 4.789 1.00 0.00 C ATOM 223 CG ARG A 19 -4.141 -10.707 4.261 1.00 0.00 C ATOM 224 CD ARG A 19 -5.582 -10.223 4.292 1.00 0.00 C ATOM 225 NE ARG A 19 -6.519 -11.267 3.885 1.00 0.00 N ATOM 226 CZ ARG A 19 -7.754 -11.022 3.463 1.00 0.00 C ATOM 227 NH1 ARG A 19 -8.199 -9.775 3.392 1.00 0.00 N ATOM 228 NH2 ARG A 19 -8.547 -12.025 3.109 1.00 0.00 N ATOM 0 H ARG A 19 -1.140 -8.151 4.902 1.00 0.00 H new ATOM 0 HA ARG A 19 -1.734 -10.863 5.807 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -3.561 -9.277 5.743 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -3.176 -8.805 4.100 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -3.866 -10.969 3.239 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -4.048 -11.614 4.859 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -5.830 -9.886 5.299 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -5.690 -9.362 3.632 1.00 0.00 H new ATOM 0 HE ARG A 19 -6.208 -12.237 3.927 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -7.592 -9.001 3.662 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -9.148 -9.590 3.067 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -8.208 -12.986 3.161 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -9.495 -11.835 2.785 1.00 0.00 H new ATOM 242 N HIS A 20 -1.130 -10.113 2.635 1.00 0.00 N ATOM 243 CA HIS A 20 -0.685 -10.676 1.365 1.00 0.00 C ATOM 244 C HIS A 20 0.813 -10.463 1.172 1.00 0.00 C ATOM 245 O HIS A 20 1.527 -11.365 0.735 1.00 0.00 O ATOM 246 CB HIS A 20 -1.456 -10.044 0.206 1.00 0.00 C ATOM 247 CG HIS A 20 -2.943 -10.161 0.341 1.00 0.00 C ATOM 248 ND1 HIS A 20 -3.787 -11.163 -0.002 1.00 0.00 N flip ATOM 249 CD2 HIS A 20 -3.730 -9.167 0.883 1.00 0.00 C flip ATOM 250 CE1 HIS A 20 -5.055 -10.760 0.338 1.00 0.00 C flip ATOM 251 NE2 HIS A 20 -4.994 -9.553 0.870 1.00 0.00 N flip ATOM 0 H HIS A 20 -1.306 -9.109 2.612 1.00 0.00 H new ATOM 0 HA HIS A 20 -0.882 -11.748 1.381 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -1.188 -8.990 0.134 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -1.146 -10.516 -0.726 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -3.370 -8.221 1.259 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -5.956 -11.337 0.194 1.00 0.00 H new ATOM 0 HE2 HIS A 20 -5.787 -9.011 1.213 1.00 0.00 H new ATOM 259 N GLY A 21 1.283 -9.263 1.499 1.00 0.00 N ATOM 260 CA GLY A 21 2.693 -8.953 1.353 1.00 0.00 C ATOM 261 C GLY A 21 2.960 -7.989 0.214 1.00 0.00 C ATOM 262 O GLY A 21 4.097 -7.569 0.003 1.00 0.00 O ATOM 0 H GLY A 21 0.712 -8.500 1.863 1.00 0.00 H new ATOM 0 HA2 GLY A 21 3.066 -8.524 2.283 1.00 0.00 H new ATOM 0 HA3 GLY A 21 3.249 -9.875 1.182 1.00 0.00 H new ATOM 266 N GLU A 22 1.910 -7.639 -0.522 1.00 0.00 N ATOM 267 CA GLU A 22 2.038 -6.720 -1.646 1.00 0.00 C ATOM 268 C GLU A 22 2.262 -5.291 -1.159 1.00 0.00 C ATOM 269 O GLU A 22 1.835 -4.922 -0.065 1.00 0.00 O ATOM 270 CB GLU A 22 0.789 -6.780 -2.528 1.00 0.00 C ATOM 271 CG GLU A 22 0.799 -7.930 -3.521 1.00 0.00 C ATOM 272 CD GLU A 22 1.476 -9.170 -2.970 1.00 0.00 C ATOM 273 OE1 GLU A 22 2.710 -9.140 -2.783 1.00 0.00 O ATOM 274 OE2 GLU A 22 0.770 -10.171 -2.726 1.00 0.00 O ATOM 0 H GLU A 22 0.962 -7.978 -0.360 1.00 0.00 H new ATOM 0 HA GLU A 22 2.904 -7.025 -2.234 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -0.091 -6.869 -1.891 1.00 0.00 H new ATOM 0 HB3 GLU A 22 0.694 -5.841 -3.073 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -0.226 -8.174 -3.800 1.00 0.00 H new ATOM 0 HG3 GLU A 22 1.310 -7.615 -4.431 1.00 0.00 H new ATOM 281 N LYS A 23 2.935 -4.491 -1.979 1.00 0.00 N ATOM 282 CA LYS A 23 3.216 -3.103 -1.634 1.00 0.00 C ATOM 283 C LYS A 23 1.943 -2.263 -1.678 1.00 0.00 C ATOM 284 O LYS A 23 1.262 -2.203 -2.702 1.00 0.00 O ATOM 285 CB LYS A 23 4.258 -2.519 -2.591 1.00 0.00 C ATOM 286 CG LYS A 23 5.394 -3.476 -2.910 1.00 0.00 C ATOM 287 CD LYS A 23 6.332 -2.898 -3.956 1.00 0.00 C ATOM 288 CE LYS A 23 7.152 -1.747 -3.394 1.00 0.00 C ATOM 289 NZ LYS A 23 8.112 -1.207 -4.396 1.00 0.00 N ATOM 0 H LYS A 23 3.296 -4.781 -2.888 1.00 0.00 H new ATOM 0 HA LYS A 23 3.611 -3.080 -0.618 1.00 0.00 H new ATOM 0 HB2 LYS A 23 3.765 -2.231 -3.520 1.00 0.00 H new ATOM 0 HB3 LYS A 23 4.672 -1.610 -2.154 1.00 0.00 H new ATOM 0 HG2 LYS A 23 5.953 -3.695 -2.000 1.00 0.00 H new ATOM 0 HG3 LYS A 23 4.985 -4.421 -3.269 1.00 0.00 H new ATOM 0 HD2 LYS A 23 7.000 -3.679 -4.318 1.00 0.00 H new ATOM 0 HD3 LYS A 23 5.754 -2.550 -4.812 1.00 0.00 H new ATOM 0 HE2 LYS A 23 6.483 -0.951 -3.066 1.00 0.00 H new ATOM 0 HE3 LYS A 23 7.698 -2.086 -2.514 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 8.651 -0.424 -3.974 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 8.767 -1.960 -4.690 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 7.589 -0.859 -5.225 1.00 0.00 H new ATOM 303 N LEU A 24 1.629 -1.615 -0.561 1.00 0.00 N ATOM 304 CA LEU A 24 0.438 -0.777 -0.473 1.00 0.00 C ATOM 305 C LEU A 24 0.693 0.597 -1.085 1.00 0.00 C ATOM 306 O LEU A 24 1.358 1.442 -0.484 1.00 0.00 O ATOM 307 CB LEU A 24 0.005 -0.625 0.986 1.00 0.00 C ATOM 308 CG LEU A 24 -0.281 -1.925 1.740 1.00 0.00 C ATOM 309 CD1 LEU A 24 -0.271 -1.685 3.241 1.00 0.00 C ATOM 310 CD2 LEU A 24 -1.615 -2.513 1.302 1.00 0.00 C ATOM 0 H LEU A 24 2.182 -1.654 0.295 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.360 -1.262 -1.034 1.00 0.00 H new ATOM 0 HB2 LEU A 24 0.784 -0.082 1.521 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -0.892 -0.006 1.015 1.00 0.00 H new ATOM 0 HG LEU A 24 0.506 -2.641 1.502 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -0.476 -2.621 3.760 1.00 0.00 H new ATOM 0 HD12 LEU A 24 0.707 -1.309 3.543 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -1.036 -0.952 3.497 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -1.802 -3.437 1.849 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -2.413 -1.800 1.511 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -1.587 -2.723 0.233 1.00 0.00 H new ATOM 322 N LEU A 25 0.159 0.814 -2.282 1.00 0.00 N ATOM 323 CA LEU A 25 0.326 2.087 -2.975 1.00 0.00 C ATOM 324 C LEU A 25 -1.021 2.769 -3.193 1.00 0.00 C ATOM 325 O LEU A 25 -1.083 3.914 -3.641 1.00 0.00 O ATOM 326 CB LEU A 25 1.025 1.870 -4.318 1.00 0.00 C ATOM 327 CG LEU A 25 2.300 1.027 -4.283 1.00 0.00 C ATOM 328 CD1 LEU A 25 2.792 0.744 -5.694 1.00 0.00 C ATOM 329 CD2 LEU A 25 3.380 1.726 -3.470 1.00 0.00 C ATOM 0 H LEU A 25 -0.393 0.125 -2.793 1.00 0.00 H new ATOM 0 HA LEU A 25 0.943 2.735 -2.352 1.00 0.00 H new ATOM 0 HB2 LEU A 25 0.319 1.396 -5.000 1.00 0.00 H new ATOM 0 HB3 LEU A 25 1.270 2.845 -4.739 1.00 0.00 H new ATOM 0 HG LEU A 25 2.070 0.076 -3.803 1.00 0.00 H new ATOM 0 HD11 LEU A 25 3.700 0.143 -5.649 1.00 0.00 H new ATOM 0 HD12 LEU A 25 2.024 0.201 -6.245 1.00 0.00 H new ATOM 0 HD13 LEU A 25 3.005 1.685 -6.201 1.00 0.00 H new ATOM 0 HD21 LEU A 25 4.280 1.111 -3.456 1.00 0.00 H new ATOM 0 HD22 LEU A 25 3.607 2.692 -3.921 1.00 0.00 H new ATOM 0 HD23 LEU A 25 3.027 1.876 -2.450 1.00 0.00 H new ATOM 341 N LEU A 26 -2.096 2.059 -2.872 1.00 0.00 N ATOM 342 CA LEU A 26 -3.443 2.596 -3.031 1.00 0.00 C ATOM 343 C LEU A 26 -4.031 3.000 -1.682 1.00 0.00 C ATOM 344 O LEU A 26 -3.605 2.510 -0.636 1.00 0.00 O ATOM 345 CB LEU A 26 -4.349 1.565 -3.706 1.00 0.00 C ATOM 346 CG LEU A 26 -3.956 1.153 -5.125 1.00 0.00 C ATOM 347 CD1 LEU A 26 -4.597 -0.176 -5.492 1.00 0.00 C ATOM 348 CD2 LEU A 26 -4.353 2.232 -6.122 1.00 0.00 C ATOM 0 H LEU A 26 -2.062 1.110 -2.500 1.00 0.00 H new ATOM 0 HA LEU A 26 -3.381 3.483 -3.661 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -4.375 0.671 -3.083 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -5.363 1.964 -3.733 1.00 0.00 H new ATOM 0 HG LEU A 26 -2.873 1.033 -5.161 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -4.306 -0.453 -6.505 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -4.264 -0.945 -4.796 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -5.682 -0.084 -5.439 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -4.066 1.922 -7.127 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -5.432 2.384 -6.083 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -3.846 3.164 -5.871 1.00 0.00 H new ATOM 360 N PHE A 27 -5.012 3.896 -1.715 1.00 0.00 N ATOM 361 CA PHE A 27 -5.659 4.366 -0.495 1.00 0.00 C ATOM 362 C PHE A 27 -7.177 4.262 -0.611 1.00 0.00 C ATOM 363 O PHE A 27 -7.804 4.994 -1.377 1.00 0.00 O ATOM 364 CB PHE A 27 -5.256 5.812 -0.203 1.00 0.00 C ATOM 365 CG PHE A 27 -5.693 6.295 1.150 1.00 0.00 C ATOM 366 CD1 PHE A 27 -7.006 6.677 1.373 1.00 0.00 C ATOM 367 CD2 PHE A 27 -4.791 6.367 2.199 1.00 0.00 C ATOM 368 CE1 PHE A 27 -7.412 7.121 2.618 1.00 0.00 C ATOM 369 CE2 PHE A 27 -5.191 6.810 3.446 1.00 0.00 C ATOM 370 CZ PHE A 27 -6.503 7.189 3.655 1.00 0.00 C ATOM 0 H PHE A 27 -5.376 4.311 -2.573 1.00 0.00 H new ATOM 0 HA PHE A 27 -5.331 3.732 0.329 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -4.172 5.901 -0.279 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -5.684 6.461 -0.967 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -7.721 6.627 0.565 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -3.764 6.074 2.041 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -8.439 7.414 2.779 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -4.478 6.860 4.256 1.00 0.00 H new ATOM 0 HZ PHE A 27 -6.817 7.538 4.628 1.00 0.00 H new ATOM 380 N CYS A 28 -7.762 3.348 0.155 1.00 0.00 N ATOM 381 CA CYS A 28 -9.206 3.146 0.140 1.00 0.00 C ATOM 382 C CYS A 28 -9.924 4.302 0.830 1.00 0.00 C ATOM 383 O CYS A 28 -9.497 4.769 1.886 1.00 0.00 O ATOM 384 CB CYS A 28 -9.565 1.826 0.825 1.00 0.00 C ATOM 385 SG CYS A 28 -11.075 1.039 0.179 1.00 0.00 S ATOM 0 H CYS A 28 -7.258 2.734 0.795 1.00 0.00 H new ATOM 0 HA CYS A 28 -9.532 3.108 -0.900 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -8.731 1.133 0.714 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -9.690 2.006 1.893 1.00 0.00 H new ATOM 0 HG CYS A 28 -11.926 1.957 -0.172 1.00 0.00 H new ATOM 390 N GLN A 29 -11.016 4.759 0.225 1.00 0.00 N ATOM 391 CA GLN A 29 -11.792 5.860 0.781 1.00 0.00 C ATOM 392 C GLN A 29 -12.910 5.340 1.679 1.00 0.00 C ATOM 393 O GLN A 29 -13.188 5.911 2.733 1.00 0.00 O ATOM 394 CB GLN A 29 -12.382 6.715 -0.343 1.00 0.00 C ATOM 395 CG GLN A 29 -11.403 7.729 -0.913 1.00 0.00 C ATOM 396 CD GLN A 29 -11.409 9.039 -0.149 1.00 0.00 C ATOM 397 OE1 GLN A 29 -12.190 9.223 0.785 1.00 0.00 O ATOM 398 NE2 GLN A 29 -10.534 9.957 -0.542 1.00 0.00 N ATOM 0 H GLN A 29 -11.383 4.384 -0.650 1.00 0.00 H new ATOM 0 HA GLN A 29 -11.123 6.474 1.383 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -12.723 6.061 -1.145 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -13.259 7.241 0.034 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -10.398 7.307 -0.896 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -11.651 7.920 -1.957 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -9.905 9.762 -1.321 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -10.490 10.857 -0.065 1.00 0.00 H new ATOM 407 N GLU A 30 -13.547 4.253 1.253 1.00 0.00 N ATOM 408 CA GLU A 30 -14.635 3.657 2.020 1.00 0.00 C ATOM 409 C GLU A 30 -14.162 3.255 3.414 1.00 0.00 C ATOM 410 O GLU A 30 -14.868 3.456 4.402 1.00 0.00 O ATOM 411 CB GLU A 30 -15.194 2.436 1.288 1.00 0.00 C ATOM 412 CG GLU A 30 -16.071 2.788 0.098 1.00 0.00 C ATOM 413 CD GLU A 30 -17.421 3.342 0.511 1.00 0.00 C ATOM 414 OE1 GLU A 30 -17.506 3.942 1.603 1.00 0.00 O ATOM 415 OE2 GLU A 30 -18.391 3.175 -0.257 1.00 0.00 O ATOM 0 H GLU A 30 -13.329 3.768 0.383 1.00 0.00 H new ATOM 0 HA GLU A 30 -15.423 4.403 2.124 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -14.365 1.816 0.947 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -15.773 1.836 1.990 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -15.556 3.521 -0.523 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -16.219 1.899 -0.515 1.00 0.00 H new ATOM 422 N ASP A 31 -12.963 2.687 3.485 1.00 0.00 N ATOM 423 CA ASP A 31 -12.394 2.257 4.757 1.00 0.00 C ATOM 424 C ASP A 31 -11.357 3.259 5.255 1.00 0.00 C ATOM 425 O ASP A 31 -11.084 3.342 6.451 1.00 0.00 O ATOM 426 CB ASP A 31 -11.758 0.874 4.614 1.00 0.00 C ATOM 427 CG ASP A 31 -12.765 -0.189 4.219 1.00 0.00 C ATOM 428 OD1 ASP A 31 -13.379 -0.789 5.125 1.00 0.00 O ATOM 429 OD2 ASP A 31 -12.938 -0.421 3.004 1.00 0.00 O ATOM 0 H ASP A 31 -12.366 2.514 2.676 1.00 0.00 H new ATOM 0 HA ASP A 31 -13.201 2.203 5.488 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -10.967 0.917 3.865 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -11.289 0.594 5.557 1.00 0.00 H new ATOM 434 N GLY A 32 -10.782 4.018 4.327 1.00 0.00 N ATOM 435 CA GLY A 32 -9.780 5.003 4.691 1.00 0.00 C ATOM 436 C GLY A 32 -8.456 4.370 5.071 1.00 0.00 C ATOM 437 O GLY A 32 -7.705 4.919 5.878 1.00 0.00 O ATOM 0 H GLY A 32 -10.992 3.968 3.330 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -9.626 5.686 3.856 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -10.147 5.599 5.526 1.00 0.00 H new ATOM 441 N LYS A 33 -8.168 3.211 4.490 1.00 0.00 N ATOM 442 CA LYS A 33 -6.925 2.501 4.771 1.00 0.00 C ATOM 443 C LYS A 33 -6.265 2.028 3.480 1.00 0.00 C ATOM 444 O LYS A 33 -6.944 1.636 2.531 1.00 0.00 O ATOM 445 CB LYS A 33 -7.193 1.305 5.688 1.00 0.00 C ATOM 446 CG LYS A 33 -8.346 0.431 5.225 1.00 0.00 C ATOM 447 CD LYS A 33 -7.856 -0.745 4.397 1.00 0.00 C ATOM 448 CE LYS A 33 -7.163 -1.787 5.262 1.00 0.00 C ATOM 449 NZ LYS A 33 -6.605 -2.902 4.449 1.00 0.00 N ATOM 0 H LYS A 33 -8.779 2.742 3.821 1.00 0.00 H new ATOM 0 HA LYS A 33 -6.247 3.191 5.273 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -6.290 0.697 5.752 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -7.405 1.669 6.693 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -8.896 0.063 6.091 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -9.042 1.028 4.635 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -8.699 -1.203 3.879 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -7.166 -0.390 3.631 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -6.361 -1.314 5.828 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -7.872 -2.186 5.987 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -6.232 -3.639 5.081 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -7.355 -3.305 3.852 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -5.838 -2.542 3.846 1.00 0.00 H new ATOM 463 N VAL A 34 -4.936 2.065 3.453 1.00 0.00 N ATOM 464 CA VAL A 34 -4.184 1.637 2.279 1.00 0.00 C ATOM 465 C VAL A 34 -4.325 0.136 2.053 1.00 0.00 C ATOM 466 O VAL A 34 -4.212 -0.656 2.988 1.00 0.00 O ATOM 467 CB VAL A 34 -2.690 1.986 2.413 1.00 0.00 C ATOM 468 CG1 VAL A 34 -2.443 3.437 2.026 1.00 0.00 C ATOM 469 CG2 VAL A 34 -2.203 1.713 3.828 1.00 0.00 C ATOM 0 H VAL A 34 -4.359 2.387 4.230 1.00 0.00 H new ATOM 0 HA VAL A 34 -4.600 2.171 1.424 1.00 0.00 H new ATOM 0 HB VAL A 34 -2.125 1.352 1.730 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -1.382 3.665 2.127 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -2.751 3.596 0.993 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -3.019 4.091 2.681 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -1.145 1.965 3.904 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -2.772 2.320 4.532 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -2.342 0.658 4.063 1.00 0.00 H new ATOM 479 N ILE A 35 -4.573 -0.247 0.805 1.00 0.00 N ATOM 480 CA ILE A 35 -4.729 -1.654 0.455 1.00 0.00 C ATOM 481 C ILE A 35 -3.876 -2.017 -0.755 1.00 0.00 C ATOM 482 O ILE A 35 -3.567 -1.165 -1.589 1.00 0.00 O ATOM 483 CB ILE A 35 -6.199 -2.000 0.156 1.00 0.00 C ATOM 484 CG1 ILE A 35 -6.669 -1.276 -1.107 1.00 0.00 C ATOM 485 CG2 ILE A 35 -7.081 -1.637 1.341 1.00 0.00 C ATOM 486 CD1 ILE A 35 -8.019 -1.743 -1.605 1.00 0.00 C ATOM 0 H ILE A 35 -4.670 0.397 0.020 1.00 0.00 H new ATOM 0 HA ILE A 35 -4.397 -2.232 1.317 1.00 0.00 H new ATOM 0 HB ILE A 35 -6.277 -3.074 -0.013 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -6.715 -0.206 -0.906 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -5.930 -1.421 -1.895 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -8.117 -1.888 1.114 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -6.757 -2.194 2.220 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -7.002 -0.568 1.540 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -8.288 -1.186 -2.503 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -7.973 -2.807 -1.838 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -8.770 -1.573 -0.834 1.00 0.00 H new ATOM 498 N CYS A 36 -3.498 -3.288 -0.847 1.00 0.00 N ATOM 499 CA CYS A 36 -2.682 -3.765 -1.956 1.00 0.00 C ATOM 500 C CYS A 36 -3.556 -4.351 -3.062 1.00 0.00 C ATOM 501 O CYS A 36 -4.779 -4.405 -2.937 1.00 0.00 O ATOM 502 CB CYS A 36 -1.686 -4.819 -1.467 1.00 0.00 C ATOM 503 SG CYS A 36 -2.461 -6.262 -0.671 1.00 0.00 S ATOM 0 H CYS A 36 -3.744 -4.006 -0.166 1.00 0.00 H new ATOM 0 HA CYS A 36 -2.133 -2.915 -2.362 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -1.090 -5.161 -2.313 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -0.998 -4.354 -0.761 1.00 0.00 H new ATOM 0 HG CYS A 36 -3.559 -5.894 -0.080 1.00 0.00 H new ATOM 508 N TRP A 37 -2.919 -4.786 -4.143 1.00 0.00 N ATOM 509 CA TRP A 37 -3.638 -5.368 -5.271 1.00 0.00 C ATOM 510 C TRP A 37 -4.533 -6.515 -4.813 1.00 0.00 C ATOM 511 O TRP A 37 -5.696 -6.603 -5.208 1.00 0.00 O ATOM 512 CB TRP A 37 -2.652 -5.865 -6.329 1.00 0.00 C ATOM 513 CG TRP A 37 -1.330 -5.159 -6.287 1.00 0.00 C ATOM 514 CD1 TRP A 37 -0.096 -5.736 -6.200 1.00 0.00 C ATOM 515 CD2 TRP A 37 -1.112 -3.745 -6.329 1.00 0.00 C ATOM 516 NE1 TRP A 37 0.877 -4.766 -6.185 1.00 0.00 N ATOM 517 CE2 TRP A 37 0.279 -3.536 -6.264 1.00 0.00 C ATOM 518 CE3 TRP A 37 -1.957 -2.635 -6.417 1.00 0.00 C ATOM 519 CZ2 TRP A 37 0.842 -2.263 -6.282 1.00 0.00 C ATOM 520 CZ3 TRP A 37 -1.396 -1.372 -6.435 1.00 0.00 C ATOM 521 CH2 TRP A 37 -0.008 -1.194 -6.369 1.00 0.00 C ATOM 0 H TRP A 37 -1.907 -4.747 -4.263 1.00 0.00 H new ATOM 0 HA TRP A 37 -4.268 -4.593 -5.707 1.00 0.00 H new ATOM 0 HB2 TRP A 37 -2.490 -6.934 -6.190 1.00 0.00 H new ATOM 0 HB3 TRP A 37 -3.094 -5.735 -7.317 1.00 0.00 H new ATOM 0 HD1 TRP A 37 0.088 -6.799 -6.150 1.00 0.00 H new ATOM 0 HE1 TRP A 37 1.881 -4.934 -6.125 1.00 0.00 H new ATOM 0 HE3 TRP A 37 -3.028 -2.762 -6.470 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 1.912 -2.124 -6.229 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 -2.039 -0.507 -6.501 1.00 0.00 H new ATOM 0 HH2 TRP A 37 0.399 -0.194 -6.387 1.00 0.00 H new ATOM 532 N LEU A 38 -3.984 -7.391 -3.979 1.00 0.00 N ATOM 533 CA LEU A 38 -4.733 -8.533 -3.467 1.00 0.00 C ATOM 534 C LEU A 38 -5.984 -8.075 -2.725 1.00 0.00 C ATOM 535 O LEU A 38 -7.075 -8.604 -2.941 1.00 0.00 O ATOM 536 CB LEU A 38 -3.852 -9.371 -2.538 1.00 0.00 C ATOM 537 CG LEU A 38 -3.056 -10.495 -3.201 1.00 0.00 C ATOM 538 CD1 LEU A 38 -3.993 -11.541 -3.784 1.00 0.00 C ATOM 539 CD2 LEU A 38 -2.140 -9.936 -4.280 1.00 0.00 C ATOM 0 H LEU A 38 -3.023 -7.332 -3.643 1.00 0.00 H new ATOM 0 HA LEU A 38 -5.040 -9.145 -4.315 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -3.151 -8.704 -2.036 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -4.485 -9.808 -1.766 1.00 0.00 H new ATOM 0 HG LEU A 38 -2.439 -10.974 -2.441 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -3.408 -12.333 -4.252 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -4.606 -11.964 -2.988 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -4.637 -11.077 -4.531 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -1.581 -10.751 -4.741 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -2.738 -9.431 -5.039 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -1.444 -9.225 -3.834 1.00 0.00 H new ATOM 551 N CYS A 39 -5.819 -7.088 -1.851 1.00 0.00 N ATOM 552 CA CYS A 39 -6.935 -6.557 -1.078 1.00 0.00 C ATOM 553 C CYS A 39 -7.972 -5.912 -1.992 1.00 0.00 C ATOM 554 O CYS A 39 -9.131 -6.326 -2.021 1.00 0.00 O ATOM 555 CB CYS A 39 -6.433 -5.534 -0.056 1.00 0.00 C ATOM 556 SG CYS A 39 -5.682 -6.274 1.429 1.00 0.00 S ATOM 0 H CYS A 39 -4.923 -6.640 -1.660 1.00 0.00 H new ATOM 0 HA CYS A 39 -7.407 -7.386 -0.551 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -5.700 -4.886 -0.536 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -7.267 -4.901 0.248 1.00 0.00 H new ATOM 0 HG CYS A 39 -5.287 -5.331 2.231 1.00 0.00 H new ATOM 561 N GLU A 40 -7.547 -4.896 -2.736 1.00 0.00 N ATOM 562 CA GLU A 40 -8.440 -4.193 -3.651 1.00 0.00 C ATOM 563 C GLU A 40 -9.261 -5.181 -4.475 1.00 0.00 C ATOM 564 O GLU A 40 -10.477 -5.038 -4.603 1.00 0.00 O ATOM 565 CB GLU A 40 -7.638 -3.280 -4.581 1.00 0.00 C ATOM 566 CG GLU A 40 -8.486 -2.590 -5.636 1.00 0.00 C ATOM 567 CD GLU A 40 -9.063 -3.561 -6.648 1.00 0.00 C ATOM 568 OE1 GLU A 40 -8.355 -4.522 -7.017 1.00 0.00 O ATOM 569 OE2 GLU A 40 -10.221 -3.361 -7.069 1.00 0.00 O ATOM 0 H GLU A 40 -6.591 -4.541 -2.724 1.00 0.00 H new ATOM 0 HA GLU A 40 -9.123 -3.585 -3.057 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -7.130 -2.523 -3.984 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -6.865 -3.868 -5.076 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -9.300 -2.053 -5.148 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -7.880 -1.847 -6.155 1.00 0.00 H new ATOM 576 N ARG A 41 -8.588 -6.182 -5.031 1.00 0.00 N ATOM 577 CA ARG A 41 -9.254 -7.193 -5.844 1.00 0.00 C ATOM 578 C ARG A 41 -10.111 -8.110 -4.976 1.00 0.00 C ATOM 579 O ARG A 41 -11.048 -8.744 -5.462 1.00 0.00 O ATOM 580 CB ARG A 41 -8.223 -8.019 -6.615 1.00 0.00 C ATOM 581 CG ARG A 41 -7.514 -9.057 -5.762 1.00 0.00 C ATOM 582 CD ARG A 41 -7.094 -10.264 -6.587 1.00 0.00 C ATOM 583 NE ARG A 41 -7.063 -11.488 -5.790 1.00 0.00 N ATOM 584 CZ ARG A 41 -7.711 -12.598 -6.124 1.00 0.00 C ATOM 585 NH1 ARG A 41 -8.436 -12.639 -7.234 1.00 0.00 N ATOM 586 NH2 ARG A 41 -7.634 -13.672 -5.347 1.00 0.00 N ATOM 0 H ARG A 41 -7.581 -6.315 -4.934 1.00 0.00 H new ATOM 0 HA ARG A 41 -9.904 -6.682 -6.554 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -8.720 -8.521 -7.445 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -7.481 -7.347 -7.047 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -6.636 -8.609 -5.297 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -8.173 -9.378 -4.955 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -7.785 -10.392 -7.420 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -6.108 -10.085 -7.015 1.00 0.00 H new ATOM 0 HE ARG A 41 -6.514 -11.490 -4.930 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -8.497 -11.816 -7.834 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -8.932 -13.493 -7.488 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -7.077 -13.645 -4.493 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -8.132 -14.524 -5.604 1.00 0.00 H new ATOM 600 N SER A 42 -9.783 -8.176 -3.690 1.00 0.00 N ATOM 601 CA SER A 42 -10.519 -9.019 -2.755 1.00 0.00 C ATOM 602 C SER A 42 -11.903 -8.440 -2.475 1.00 0.00 C ATOM 603 O SER A 42 -12.045 -7.246 -2.214 1.00 0.00 O ATOM 604 CB SER A 42 -9.741 -9.166 -1.446 1.00 0.00 C ATOM 605 OG SER A 42 -10.243 -10.242 -0.673 1.00 0.00 O ATOM 0 H SER A 42 -9.012 -7.656 -3.271 1.00 0.00 H new ATOM 0 HA SER A 42 -10.640 -10.002 -3.209 1.00 0.00 H new ATOM 0 HB2 SER A 42 -8.686 -9.331 -1.663 1.00 0.00 H new ATOM 0 HB3 SER A 42 -9.808 -8.241 -0.874 1.00 0.00 H new ATOM 0 HG SER A 42 -9.728 -10.316 0.158 1.00 0.00 H new ATOM 611 N GLN A 43 -12.918 -9.296 -2.533 1.00 0.00 N ATOM 612 CA GLN A 43 -14.291 -8.869 -2.287 1.00 0.00 C ATOM 613 C GLN A 43 -14.361 -7.923 -1.093 1.00 0.00 C ATOM 614 O GLN A 43 -15.217 -7.041 -1.038 1.00 0.00 O ATOM 615 CB GLN A 43 -15.188 -10.084 -2.044 1.00 0.00 C ATOM 616 CG GLN A 43 -16.640 -9.855 -2.432 1.00 0.00 C ATOM 617 CD GLN A 43 -17.528 -11.036 -2.095 1.00 0.00 C ATOM 618 OE1 GLN A 43 -17.052 -12.072 -1.630 1.00 0.00 O ATOM 619 NE2 GLN A 43 -18.827 -10.887 -2.328 1.00 0.00 N ATOM 0 H GLN A 43 -12.816 -10.288 -2.748 1.00 0.00 H new ATOM 0 HA GLN A 43 -14.644 -8.336 -3.170 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -14.799 -10.931 -2.609 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -15.141 -10.355 -0.989 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -17.013 -8.968 -1.921 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -16.699 -9.655 -3.502 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -19.179 -10.011 -2.714 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -19.473 -11.649 -2.121 1.00 0.00 H new ATOM 628 N GLU A 44 -13.455 -8.114 -0.139 1.00 0.00 N ATOM 629 CA GLU A 44 -13.416 -7.278 1.055 1.00 0.00 C ATOM 630 C GLU A 44 -13.284 -5.804 0.683 1.00 0.00 C ATOM 631 O GLU A 44 -13.964 -4.946 1.247 1.00 0.00 O ATOM 632 CB GLU A 44 -12.253 -7.693 1.958 1.00 0.00 C ATOM 633 CG GLU A 44 -12.287 -9.159 2.359 1.00 0.00 C ATOM 634 CD GLU A 44 -13.207 -9.421 3.535 1.00 0.00 C ATOM 635 OE1 GLU A 44 -13.481 -8.471 4.298 1.00 0.00 O ATOM 636 OE2 GLU A 44 -13.654 -10.576 3.692 1.00 0.00 O ATOM 0 H GLU A 44 -12.739 -8.840 -0.170 1.00 0.00 H new ATOM 0 HA GLU A 44 -14.353 -7.417 1.595 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -11.314 -7.487 1.444 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -12.266 -7.078 2.858 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -12.612 -9.757 1.508 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -11.278 -9.486 2.612 1.00 0.00 H new ATOM 643 N HIS A 45 -12.403 -5.517 -0.271 1.00 0.00 N ATOM 644 CA HIS A 45 -12.181 -4.147 -0.720 1.00 0.00 C ATOM 645 C HIS A 45 -12.539 -3.994 -2.195 1.00 0.00 C ATOM 646 O HIS A 45 -12.263 -2.962 -2.806 1.00 0.00 O ATOM 647 CB HIS A 45 -10.724 -3.743 -0.492 1.00 0.00 C ATOM 648 CG HIS A 45 -10.398 -3.464 0.943 1.00 0.00 C ATOM 649 ND1 HIS A 45 -10.879 -2.365 1.624 1.00 0.00 N ATOM 650 CD2 HIS A 45 -9.635 -4.148 1.827 1.00 0.00 C ATOM 651 CE1 HIS A 45 -10.424 -2.385 2.864 1.00 0.00 C ATOM 652 NE2 HIS A 45 -9.667 -3.457 3.013 1.00 0.00 N ATOM 0 H HIS A 45 -11.832 -6.215 -0.748 1.00 0.00 H new ATOM 0 HA HIS A 45 -12.827 -3.491 -0.138 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -10.074 -4.538 -0.856 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -10.504 -2.855 -1.085 1.00 0.00 H new ATOM 0 HD1 HIS A 45 -11.490 -1.649 1.232 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -9.100 -5.067 1.635 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -10.635 -1.650 3.626 1.00 0.00 H new ATOM 660 N ARG A 46 -13.154 -5.027 -2.760 1.00 0.00 N ATOM 661 CA ARG A 46 -13.548 -5.008 -4.164 1.00 0.00 C ATOM 662 C ARG A 46 -14.603 -3.935 -4.418 1.00 0.00 C ATOM 663 O ARG A 46 -15.526 -3.758 -3.625 1.00 0.00 O ATOM 664 CB ARG A 46 -14.086 -6.377 -4.584 1.00 0.00 C ATOM 665 CG ARG A 46 -14.178 -6.559 -6.090 1.00 0.00 C ATOM 666 CD ARG A 46 -14.423 -8.013 -6.461 1.00 0.00 C ATOM 667 NE ARG A 46 -14.813 -8.163 -7.861 1.00 0.00 N ATOM 668 CZ ARG A 46 -16.066 -8.054 -8.290 1.00 0.00 C ATOM 669 NH1 ARG A 46 -17.044 -7.795 -7.433 1.00 0.00 N ATOM 670 NH2 ARG A 46 -16.342 -8.203 -9.580 1.00 0.00 N ATOM 0 H ARG A 46 -13.391 -5.888 -2.267 1.00 0.00 H new ATOM 0 HA ARG A 46 -12.666 -4.774 -4.760 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -13.442 -7.153 -4.171 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -15.075 -6.519 -4.148 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -14.985 -5.941 -6.484 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -13.255 -6.214 -6.556 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -13.519 -8.592 -6.272 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -15.204 -8.424 -5.821 1.00 0.00 H new ATOM 0 HE ARG A 46 -14.084 -8.362 -8.546 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -16.836 -7.679 -6.441 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -18.005 -7.712 -7.765 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -15.592 -8.401 -10.242 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -17.304 -8.119 -9.909 1.00 0.00 H new ATOM 684 N GLY A 47 -14.458 -3.221 -5.530 1.00 0.00 N ATOM 685 CA GLY A 47 -15.404 -2.175 -5.869 1.00 0.00 C ATOM 686 C GLY A 47 -15.093 -0.864 -5.173 1.00 0.00 C ATOM 687 O GLY A 47 -15.492 0.204 -5.638 1.00 0.00 O ATOM 0 H GLY A 47 -13.702 -3.349 -6.202 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -15.399 -2.020 -6.948 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -16.410 -2.497 -5.598 1.00 0.00 H new ATOM 691 N HIS A 48 -14.380 -0.945 -4.055 1.00 0.00 N ATOM 692 CA HIS A 48 -14.016 0.245 -3.293 1.00 0.00 C ATOM 693 C HIS A 48 -13.100 1.153 -4.108 1.00 0.00 C ATOM 694 O HIS A 48 -12.170 0.686 -4.765 1.00 0.00 O ATOM 695 CB HIS A 48 -13.328 -0.151 -1.986 1.00 0.00 C ATOM 696 CG HIS A 48 -14.159 -1.048 -1.120 1.00 0.00 C ATOM 697 ND1 HIS A 48 -13.769 -1.450 0.140 1.00 0.00 N ATOM 698 CD2 HIS A 48 -15.366 -1.620 -1.339 1.00 0.00 C ATOM 699 CE1 HIS A 48 -14.699 -2.231 0.658 1.00 0.00 C ATOM 700 NE2 HIS A 48 -15.679 -2.351 -0.219 1.00 0.00 N ATOM 0 H HIS A 48 -14.043 -1.821 -3.656 1.00 0.00 H new ATOM 0 HA HIS A 48 -14.930 0.792 -3.063 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -12.388 -0.652 -2.217 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -13.080 0.752 -1.428 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -15.970 -1.520 -2.229 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -14.664 -2.693 1.633 1.00 0.00 H new ATOM 0 HE2 HIS A 48 -16.530 -2.898 -0.086 1.00 0.00 H new ATOM 708 N HIS A 49 -13.371 2.454 -4.061 1.00 0.00 N ATOM 709 CA HIS A 49 -12.571 3.428 -4.795 1.00 0.00 C ATOM 710 C HIS A 49 -11.269 3.727 -4.059 1.00 0.00 C ATOM 711 O HIS A 49 -11.278 4.264 -2.951 1.00 0.00 O ATOM 712 CB HIS A 49 -13.363 4.720 -4.999 1.00 0.00 C ATOM 713 CG HIS A 49 -14.180 4.730 -6.255 1.00 0.00 C ATOM 714 ND1 HIS A 49 -15.545 4.920 -6.263 1.00 0.00 N ATOM 715 CD2 HIS A 49 -13.815 4.574 -7.549 1.00 0.00 C ATOM 716 CE1 HIS A 49 -15.985 4.879 -7.508 1.00 0.00 C ATOM 717 NE2 HIS A 49 -14.955 4.671 -8.308 1.00 0.00 N ATOM 0 H HIS A 49 -14.138 2.857 -3.523 1.00 0.00 H new ATOM 0 HA HIS A 49 -12.328 3.002 -5.768 1.00 0.00 H new ATOM 0 HB2 HIS A 49 -14.023 4.871 -4.145 1.00 0.00 H new ATOM 0 HB3 HIS A 49 -12.671 5.562 -5.019 1.00 0.00 H new ATOM 0 HD2 HIS A 49 -12.814 4.405 -7.916 1.00 0.00 H new ATOM 0 HE1 HIS A 49 -17.013 4.996 -7.819 1.00 0.00 H new ATOM 0 HE2 HIS A 49 -14.999 4.595 -9.324 1.00 0.00 H new ATOM 726 N THR A 50 -10.148 3.375 -4.682 1.00 0.00 N ATOM 727 CA THR A 50 -8.838 3.603 -4.086 1.00 0.00 C ATOM 728 C THR A 50 -8.001 4.546 -4.943 1.00 0.00 C ATOM 729 O THR A 50 -8.180 4.620 -6.159 1.00 0.00 O ATOM 730 CB THR A 50 -8.069 2.282 -3.896 1.00 0.00 C ATOM 731 OG1 THR A 50 -7.612 1.795 -5.162 1.00 0.00 O ATOM 732 CG2 THR A 50 -8.950 1.235 -3.232 1.00 0.00 C ATOM 0 H THR A 50 -10.122 2.931 -5.600 1.00 0.00 H new ATOM 0 HA THR A 50 -9.010 4.058 -3.111 1.00 0.00 H new ATOM 0 HB THR A 50 -7.212 2.475 -3.251 1.00 0.00 H new ATOM 0 HG1 THR A 50 -7.718 0.821 -5.196 1.00 0.00 H new ATOM 0 HG21 THR A 50 -8.386 0.311 -3.108 1.00 0.00 H new ATOM 0 HG22 THR A 50 -9.273 1.597 -2.256 1.00 0.00 H new ATOM 0 HG23 THR A 50 -9.824 1.046 -3.856 1.00 0.00 H new ATOM 740 N PHE A 51 -7.086 5.265 -4.303 1.00 0.00 N ATOM 741 CA PHE A 51 -6.221 6.205 -5.007 1.00 0.00 C ATOM 742 C PHE A 51 -4.752 5.929 -4.696 1.00 0.00 C ATOM 743 O PHE A 51 -4.393 5.502 -3.599 1.00 0.00 O ATOM 744 CB PHE A 51 -6.574 7.643 -4.623 1.00 0.00 C ATOM 745 CG PHE A 51 -7.994 8.016 -4.936 1.00 0.00 C ATOM 746 CD1 PHE A 51 -9.037 7.546 -4.154 1.00 0.00 C ATOM 747 CD2 PHE A 51 -8.287 8.835 -6.015 1.00 0.00 C ATOM 748 CE1 PHE A 51 -10.345 7.888 -4.440 1.00 0.00 C ATOM 749 CE2 PHE A 51 -9.594 9.180 -6.305 1.00 0.00 C ATOM 750 CZ PHE A 51 -10.624 8.705 -5.518 1.00 0.00 C ATOM 0 H PHE A 51 -6.924 5.215 -3.297 1.00 0.00 H new ATOM 0 HA PHE A 51 -6.379 6.074 -6.077 1.00 0.00 H new ATOM 0 HB2 PHE A 51 -6.398 7.779 -3.556 1.00 0.00 H new ATOM 0 HB3 PHE A 51 -5.904 8.325 -5.146 1.00 0.00 H new ATOM 0 HD1 PHE A 51 -8.825 6.905 -3.311 1.00 0.00 H new ATOM 0 HD2 PHE A 51 -7.486 9.208 -6.636 1.00 0.00 H new ATOM 0 HE1 PHE A 51 -11.148 7.517 -3.821 1.00 0.00 H new ATOM 0 HE2 PHE A 51 -9.809 9.821 -7.147 1.00 0.00 H new ATOM 0 HZ PHE A 51 -11.646 8.972 -5.745 1.00 0.00 H new ATOM 760 N PRO A 52 -3.882 6.178 -5.686 1.00 0.00 N ATOM 761 CA PRO A 52 -2.439 5.964 -5.544 1.00 0.00 C ATOM 762 C PRO A 52 -1.795 6.968 -4.593 1.00 0.00 C ATOM 763 O PRO A 52 -1.189 7.949 -5.026 1.00 0.00 O ATOM 764 CB PRO A 52 -1.909 6.160 -6.967 1.00 0.00 C ATOM 765 CG PRO A 52 -2.910 7.045 -7.625 1.00 0.00 C ATOM 766 CD PRO A 52 -4.240 6.688 -7.020 1.00 0.00 C ATOM 0 HA PRO A 52 -2.212 4.985 -5.121 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -0.919 6.617 -6.962 1.00 0.00 H new ATOM 0 HB3 PRO A 52 -1.818 5.208 -7.490 1.00 0.00 H new ATOM 0 HG2 PRO A 52 -2.673 8.095 -7.455 1.00 0.00 H new ATOM 0 HG3 PRO A 52 -2.918 6.890 -8.704 1.00 0.00 H new ATOM 0 HD2 PRO A 52 -4.898 7.555 -6.956 1.00 0.00 H new ATOM 0 HD3 PRO A 52 -4.761 5.935 -7.611 1.00 0.00 H new