USER MOD reduce.3.24.130724 H: found=0, std=0, add=297, rem=0, adj=9 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 161:sc= -1.2 USER MOD Set 1.2: A 45 HIS : no HD1:sc= -1.66 K(o=-12,f=-13) USER MOD Set 1.3: A 48 HIS :FLIP no HD1:sc= -8.88! C(o=-13!,f=-12!) USER MOD Set 2.1: A 17 CYS SG : rot 153:sc= -1.12 USER MOD Set 2.2: A 20 HIS : no HE2:sc= -6.26! C(o=-6.1!,f=-5.7!) USER MOD Set 2.3: A 36 CYS SG : rot -52:sc= 0.382 USER MOD Set 2.4: A 39 CYS SG : rot 180:sc= 0.863 USER MOD Single : A 16 HIS :FLIP no HE2:sc= -1.68 F(o=-3.8!,f=-1.7) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= -1.4 K(o=-1.4,f=-2.6!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 SER OG : rot -150:sc= 0 USER MOD Single : A 43 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 49 HIS : no HD1:sc= -0.089 X(o=-0.089,f=0) USER MOD Single : A 50 THR OG1 : rot -79:sc= 1.27 USER MOD ----------------------------------------------------------------- ATOM 168 N ASP A 15 5.466 -0.476 3.982 1.00 0.00 N ATOM 169 CA ASP A 15 4.019 -0.646 4.027 1.00 0.00 C ATOM 170 C ASP A 15 3.602 -1.938 3.330 1.00 0.00 C ATOM 171 O ASP A 15 2.683 -1.944 2.510 1.00 0.00 O ATOM 172 CB ASP A 15 3.322 0.548 3.375 1.00 0.00 C ATOM 173 CG ASP A 15 3.440 1.812 4.204 1.00 0.00 C ATOM 174 OD1 ASP A 15 3.502 1.702 5.446 1.00 0.00 O ATOM 175 OD2 ASP A 15 3.471 2.911 3.611 1.00 0.00 O ATOM 0 HA ASP A 15 3.718 -0.705 5.073 1.00 0.00 H new ATOM 0 HB2 ASP A 15 3.753 0.722 2.389 1.00 0.00 H new ATOM 0 HB3 ASP A 15 2.268 0.312 3.225 1.00 0.00 H new ATOM 180 N HIS A 16 4.284 -3.030 3.661 1.00 0.00 N ATOM 181 CA HIS A 16 3.985 -4.327 3.065 1.00 0.00 C ATOM 182 C HIS A 16 2.778 -4.970 3.742 1.00 0.00 C ATOM 183 O HIS A 16 2.744 -5.120 4.963 1.00 0.00 O ATOM 184 CB HIS A 16 5.197 -5.253 3.173 1.00 0.00 C ATOM 185 CG HIS A 16 6.161 -5.112 2.036 1.00 0.00 C ATOM 186 ND1 HIS A 16 6.725 -6.045 1.232 1.00 0.00 N flip ATOM 187 CD2 HIS A 16 6.655 -3.896 1.614 1.00 0.00 C flip ATOM 188 CE1 HIS A 16 7.539 -5.381 0.348 1.00 0.00 C flip ATOM 189 NE2 HIS A 16 7.479 -4.086 0.599 1.00 0.00 N flip ATOM 0 H HIS A 16 5.047 -3.042 4.338 1.00 0.00 H new ATOM 0 HA HIS A 16 3.749 -4.170 2.012 1.00 0.00 H new ATOM 0 HB2 HIS A 16 5.718 -5.048 4.108 1.00 0.00 H new ATOM 0 HB3 HIS A 16 4.852 -6.286 3.220 1.00 0.00 H new ATOM 0 HD1 HIS A 16 6.573 -7.053 1.275 1.00 0.00 H new ATOM 0 HD2 HIS A 16 6.407 -2.938 2.046 1.00 0.00 H new ATOM 0 HE1 HIS A 16 8.132 -5.843 -0.427 1.00 0.00 H new ATOM 198 N CYS A 17 1.787 -5.346 2.940 1.00 0.00 N ATOM 199 CA CYS A 17 0.577 -5.971 3.460 1.00 0.00 C ATOM 200 C CYS A 17 0.909 -7.256 4.212 1.00 0.00 C ATOM 201 O CYS A 17 1.445 -8.203 3.638 1.00 0.00 O ATOM 202 CB CYS A 17 -0.398 -6.271 2.319 1.00 0.00 C ATOM 203 SG CYS A 17 -2.080 -6.697 2.872 1.00 0.00 S ATOM 0 H CYS A 17 1.799 -5.228 1.927 1.00 0.00 H new ATOM 0 HA CYS A 17 0.108 -5.275 4.156 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -0.452 -5.402 1.663 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -0.003 -7.095 1.725 1.00 0.00 H new ATOM 0 HG CYS A 17 -2.935 -6.378 1.946 1.00 0.00 H new ATOM 208 N ALA A 18 0.585 -7.281 5.501 1.00 0.00 N ATOM 209 CA ALA A 18 0.846 -8.450 6.332 1.00 0.00 C ATOM 210 C ALA A 18 -0.037 -9.623 5.922 1.00 0.00 C ATOM 211 O ALA A 18 0.069 -10.717 6.478 1.00 0.00 O ATOM 212 CB ALA A 18 0.632 -8.113 7.800 1.00 0.00 C ATOM 0 H ALA A 18 0.141 -6.505 5.992 1.00 0.00 H new ATOM 0 HA ALA A 18 1.886 -8.744 6.186 1.00 0.00 H new ATOM 0 HB1 ALA A 18 0.830 -8.995 8.409 1.00 0.00 H new ATOM 0 HB2 ALA A 18 1.310 -7.311 8.092 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -0.398 -7.791 7.953 1.00 0.00 H new ATOM 218 N ARG A 19 -0.909 -9.389 4.947 1.00 0.00 N ATOM 219 CA ARG A 19 -1.812 -10.426 4.464 1.00 0.00 C ATOM 220 C ARG A 19 -1.263 -11.079 3.198 1.00 0.00 C ATOM 221 O ARG A 19 -1.226 -12.305 3.085 1.00 0.00 O ATOM 222 CB ARG A 19 -3.197 -9.838 4.187 1.00 0.00 C ATOM 223 CG ARG A 19 -4.167 -10.830 3.565 1.00 0.00 C ATOM 224 CD ARG A 19 -5.603 -10.339 3.659 1.00 0.00 C ATOM 225 NE ARG A 19 -6.499 -11.098 2.790 1.00 0.00 N ATOM 226 CZ ARG A 19 -7.711 -10.682 2.442 1.00 0.00 C ATOM 227 NH1 ARG A 19 -8.170 -9.520 2.886 1.00 0.00 N ATOM 228 NH2 ARG A 19 -8.468 -11.429 1.648 1.00 0.00 N ATOM 0 H ARG A 19 -1.009 -8.490 4.476 1.00 0.00 H new ATOM 0 HA ARG A 19 -1.896 -11.188 5.239 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -3.619 -9.468 5.121 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -3.092 -8.980 3.523 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -3.904 -10.991 2.519 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -4.077 -11.793 4.068 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -5.946 -10.417 4.691 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -5.644 -9.284 3.389 1.00 0.00 H new ATOM 0 HE ARG A 19 -6.176 -11.996 2.431 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -7.592 -8.943 3.497 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -9.101 -9.203 2.617 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -8.119 -12.324 1.304 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -9.399 -11.108 1.381 1.00 0.00 H new ATOM 242 N HIS A 20 -0.839 -10.252 2.248 1.00 0.00 N ATOM 243 CA HIS A 20 -0.292 -10.749 0.991 1.00 0.00 C ATOM 244 C HIS A 20 1.191 -10.408 0.871 1.00 0.00 C ATOM 245 O HIS A 20 1.963 -11.156 0.273 1.00 0.00 O ATOM 246 CB HIS A 20 -1.060 -10.160 -0.192 1.00 0.00 C ATOM 247 CG HIS A 20 -2.548 -10.255 -0.048 1.00 0.00 C ATOM 248 ND1 HIS A 20 -3.312 -9.271 0.542 1.00 0.00 N ATOM 249 CD2 HIS A 20 -3.413 -11.227 -0.423 1.00 0.00 C ATOM 250 CE1 HIS A 20 -4.582 -9.633 0.525 1.00 0.00 C ATOM 251 NE2 HIS A 20 -4.670 -10.816 -0.055 1.00 0.00 N ATOM 0 H HIS A 20 -0.864 -9.235 2.325 1.00 0.00 H new ATOM 0 HA HIS A 20 -0.399 -11.834 0.980 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -0.781 -9.113 -0.311 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -0.758 -10.676 -1.104 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -2.953 -8.399 0.931 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -3.161 -12.153 -0.919 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -5.408 -9.059 0.918 1.00 0.00 H new ATOM 259 N GLY A 21 1.580 -9.273 1.443 1.00 0.00 N ATOM 260 CA GLY A 21 2.968 -8.852 1.388 1.00 0.00 C ATOM 261 C GLY A 21 3.199 -7.744 0.380 1.00 0.00 C ATOM 262 O GLY A 21 4.247 -7.100 0.386 1.00 0.00 O ATOM 0 H GLY A 21 0.959 -8.637 1.944 1.00 0.00 H new ATOM 0 HA2 GLY A 21 3.280 -8.512 2.375 1.00 0.00 H new ATOM 0 HA3 GLY A 21 3.594 -9.707 1.133 1.00 0.00 H new ATOM 266 N GLU A 22 2.217 -7.522 -0.489 1.00 0.00 N ATOM 267 CA GLU A 22 2.320 -6.485 -1.509 1.00 0.00 C ATOM 268 C GLU A 22 2.409 -5.102 -0.871 1.00 0.00 C ATOM 269 O GLU A 22 1.794 -4.842 0.164 1.00 0.00 O ATOM 270 CB GLU A 22 1.118 -6.547 -2.453 1.00 0.00 C ATOM 271 CG GLU A 22 1.350 -7.416 -3.678 1.00 0.00 C ATOM 272 CD GLU A 22 2.350 -8.527 -3.423 1.00 0.00 C ATOM 273 OE1 GLU A 22 2.101 -9.353 -2.520 1.00 0.00 O ATOM 274 OE2 GLU A 22 3.381 -8.571 -4.126 1.00 0.00 O ATOM 0 H GLU A 22 1.342 -8.046 -0.507 1.00 0.00 H new ATOM 0 HA GLU A 22 3.231 -6.662 -2.080 1.00 0.00 H new ATOM 0 HB2 GLU A 22 0.256 -6.928 -1.905 1.00 0.00 H new ATOM 0 HB3 GLU A 22 0.868 -5.537 -2.777 1.00 0.00 H new ATOM 0 HG2 GLU A 22 0.402 -7.851 -3.995 1.00 0.00 H new ATOM 0 HG3 GLU A 22 1.706 -6.793 -4.499 1.00 0.00 H new ATOM 281 N LYS A 23 3.178 -4.217 -1.495 1.00 0.00 N ATOM 282 CA LYS A 23 3.349 -2.859 -0.991 1.00 0.00 C ATOM 283 C LYS A 23 2.055 -2.063 -1.126 1.00 0.00 C ATOM 284 O LYS A 23 1.532 -1.890 -2.227 1.00 0.00 O ATOM 285 CB LYS A 23 4.477 -2.151 -1.745 1.00 0.00 C ATOM 286 CG LYS A 23 5.797 -2.902 -1.709 1.00 0.00 C ATOM 287 CD LYS A 23 6.646 -2.595 -2.931 1.00 0.00 C ATOM 288 CE LYS A 23 7.416 -1.294 -2.762 1.00 0.00 C ATOM 289 NZ LYS A 23 8.374 -1.067 -3.880 1.00 0.00 N ATOM 0 H LYS A 23 3.694 -4.416 -2.352 1.00 0.00 H new ATOM 0 HA LYS A 23 3.610 -2.920 0.066 1.00 0.00 H new ATOM 0 HB2 LYS A 23 4.177 -2.011 -2.783 1.00 0.00 H new ATOM 0 HB3 LYS A 23 4.621 -1.159 -1.318 1.00 0.00 H new ATOM 0 HG2 LYS A 23 6.346 -2.632 -0.807 1.00 0.00 H new ATOM 0 HG3 LYS A 23 5.606 -3.974 -1.658 1.00 0.00 H new ATOM 0 HD2 LYS A 23 7.345 -3.413 -3.104 1.00 0.00 H new ATOM 0 HD3 LYS A 23 6.007 -2.529 -3.812 1.00 0.00 H new ATOM 0 HE2 LYS A 23 6.715 -0.461 -2.710 1.00 0.00 H new ATOM 0 HE3 LYS A 23 7.959 -1.313 -1.817 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 8.879 -0.171 -3.728 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 9.059 -1.849 -3.914 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 7.854 -1.023 -4.779 1.00 0.00 H new ATOM 303 N LEU A 24 1.545 -1.578 0.001 1.00 0.00 N ATOM 304 CA LEU A 24 0.312 -0.797 0.009 1.00 0.00 C ATOM 305 C LEU A 24 0.541 0.587 -0.589 1.00 0.00 C ATOM 306 O LEU A 24 1.084 1.477 0.067 1.00 0.00 O ATOM 307 CB LEU A 24 -0.223 -0.667 1.436 1.00 0.00 C ATOM 308 CG LEU A 24 -0.369 -1.972 2.220 1.00 0.00 C ATOM 309 CD1 LEU A 24 -0.284 -1.708 3.715 1.00 0.00 C ATOM 310 CD2 LEU A 24 -1.680 -2.660 1.871 1.00 0.00 C ATOM 0 H LEU A 24 1.966 -1.711 0.921 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.424 -1.319 -0.602 1.00 0.00 H new ATOM 0 HB2 LEU A 24 0.440 -0.005 1.992 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -1.198 -0.181 1.394 1.00 0.00 H new ATOM 0 HG LEU A 24 0.450 -2.635 1.942 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -0.390 -2.648 4.257 1.00 0.00 H new ATOM 0 HD12 LEU A 24 0.681 -1.260 3.951 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -1.082 -1.027 4.010 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -1.767 -3.587 2.438 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -2.513 -2.003 2.120 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -1.701 -2.884 0.804 1.00 0.00 H new ATOM 322 N LEU A 25 0.122 0.763 -1.837 1.00 0.00 N ATOM 323 CA LEU A 25 0.278 2.041 -2.524 1.00 0.00 C ATOM 324 C LEU A 25 -1.079 2.631 -2.894 1.00 0.00 C ATOM 325 O LEU A 25 -1.166 3.756 -3.387 1.00 0.00 O ATOM 326 CB LEU A 25 1.130 1.865 -3.782 1.00 0.00 C ATOM 327 CG LEU A 25 2.479 1.172 -3.588 1.00 0.00 C ATOM 328 CD1 LEU A 25 3.118 0.859 -4.932 1.00 0.00 C ATOM 329 CD2 LEU A 25 3.406 2.034 -2.743 1.00 0.00 C ATOM 0 H LEU A 25 -0.328 0.037 -2.394 1.00 0.00 H new ATOM 0 HA LEU A 25 0.780 2.731 -1.845 1.00 0.00 H new ATOM 0 HB2 LEU A 25 0.553 1.295 -4.510 1.00 0.00 H new ATOM 0 HB3 LEU A 25 1.309 2.849 -4.216 1.00 0.00 H new ATOM 0 HG LEU A 25 2.309 0.232 -3.062 1.00 0.00 H new ATOM 0 HD11 LEU A 25 4.077 0.366 -4.773 1.00 0.00 H new ATOM 0 HD12 LEU A 25 2.462 0.201 -5.502 1.00 0.00 H new ATOM 0 HD13 LEU A 25 3.273 1.785 -5.485 1.00 0.00 H new ATOM 0 HD21 LEU A 25 4.361 1.524 -2.616 1.00 0.00 H new ATOM 0 HD22 LEU A 25 3.568 2.990 -3.241 1.00 0.00 H new ATOM 0 HD23 LEU A 25 2.953 2.206 -1.766 1.00 0.00 H new ATOM 341 N LEU A 26 -2.137 1.865 -2.651 1.00 0.00 N ATOM 342 CA LEU A 26 -3.492 2.312 -2.956 1.00 0.00 C ATOM 343 C LEU A 26 -4.239 2.695 -1.682 1.00 0.00 C ATOM 344 O LEU A 26 -4.358 1.893 -0.755 1.00 0.00 O ATOM 345 CB LEU A 26 -4.256 1.215 -3.699 1.00 0.00 C ATOM 346 CG LEU A 26 -3.774 0.903 -5.116 1.00 0.00 C ATOM 347 CD1 LEU A 26 -3.263 2.164 -5.796 1.00 0.00 C ATOM 348 CD2 LEU A 26 -2.691 -0.166 -5.088 1.00 0.00 C ATOM 0 H LEU A 26 -2.083 0.931 -2.244 1.00 0.00 H new ATOM 0 HA LEU A 26 -3.423 3.194 -3.593 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -4.203 0.300 -3.109 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -5.306 1.502 -3.749 1.00 0.00 H new ATOM 0 HG LEU A 26 -4.618 0.522 -5.690 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -2.924 1.922 -6.803 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -4.066 2.899 -5.850 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -2.432 2.575 -5.223 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -2.360 -0.375 -6.105 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -1.846 0.187 -4.497 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -3.090 -1.077 -4.642 1.00 0.00 H new ATOM 360 N PHE A 27 -4.741 3.924 -1.644 1.00 0.00 N ATOM 361 CA PHE A 27 -5.478 4.413 -0.485 1.00 0.00 C ATOM 362 C PHE A 27 -6.980 4.217 -0.673 1.00 0.00 C ATOM 363 O PHE A 27 -7.593 4.827 -1.550 1.00 0.00 O ATOM 364 CB PHE A 27 -5.172 5.893 -0.247 1.00 0.00 C ATOM 365 CG PHE A 27 -5.697 6.411 1.062 1.00 0.00 C ATOM 366 CD1 PHE A 27 -7.041 6.712 1.214 1.00 0.00 C ATOM 367 CD2 PHE A 27 -4.847 6.598 2.140 1.00 0.00 C ATOM 368 CE1 PHE A 27 -7.528 7.188 2.417 1.00 0.00 C ATOM 369 CE2 PHE A 27 -5.328 7.073 3.345 1.00 0.00 C ATOM 370 CZ PHE A 27 -6.670 7.370 3.483 1.00 0.00 C ATOM 0 H PHE A 27 -4.651 4.600 -2.403 1.00 0.00 H new ATOM 0 HA PHE A 27 -5.160 3.838 0.385 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -4.093 6.043 -0.281 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -5.601 6.480 -1.059 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -7.716 6.573 0.383 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -3.796 6.370 2.037 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -8.578 7.417 2.523 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -4.655 7.212 4.178 1.00 0.00 H new ATOM 0 HZ PHE A 27 -7.047 7.744 4.423 1.00 0.00 H new ATOM 380 N CYS A 28 -7.567 3.361 0.157 1.00 0.00 N ATOM 381 CA CYS A 28 -8.996 3.082 0.084 1.00 0.00 C ATOM 382 C CYS A 28 -9.806 4.234 0.672 1.00 0.00 C ATOM 383 O CYS A 28 -9.444 4.797 1.705 1.00 0.00 O ATOM 384 CB CYS A 28 -9.322 1.785 0.827 1.00 0.00 C ATOM 385 SG CYS A 28 -10.811 0.932 0.214 1.00 0.00 S ATOM 0 H CYS A 28 -7.074 2.848 0.888 1.00 0.00 H new ATOM 0 HA CYS A 28 -9.266 2.970 -0.966 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -8.470 1.109 0.748 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -9.454 2.008 1.886 1.00 0.00 H new ATOM 0 HG CYS A 28 -10.792 -0.308 0.603 1.00 0.00 H new ATOM 390 N GLN A 29 -10.903 4.579 0.006 1.00 0.00 N ATOM 391 CA GLN A 29 -11.764 5.664 0.461 1.00 0.00 C ATOM 392 C GLN A 29 -12.866 5.137 1.375 1.00 0.00 C ATOM 393 O GLN A 29 -13.196 5.758 2.385 1.00 0.00 O ATOM 394 CB GLN A 29 -12.381 6.391 -0.735 1.00 0.00 C ATOM 395 CG GLN A 29 -13.227 5.492 -1.623 1.00 0.00 C ATOM 396 CD GLN A 29 -14.686 5.473 -1.212 1.00 0.00 C ATOM 397 OE1 GLN A 29 -15.224 6.475 -0.741 1.00 0.00 O ATOM 398 NE2 GLN A 29 -15.335 4.328 -1.389 1.00 0.00 N ATOM 0 H GLN A 29 -11.217 4.123 -0.851 1.00 0.00 H new ATOM 0 HA GLN A 29 -11.152 6.366 1.027 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -12.998 7.213 -0.371 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -11.583 6.832 -1.333 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -13.149 5.831 -2.656 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -12.831 4.477 -1.589 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -14.849 3.522 -1.783 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -16.319 4.254 -1.131 1.00 0.00 H new ATOM 407 N GLU A 30 -13.431 3.990 1.012 1.00 0.00 N ATOM 408 CA GLU A 30 -14.497 3.381 1.800 1.00 0.00 C ATOM 409 C GLU A 30 -14.031 3.109 3.227 1.00 0.00 C ATOM 410 O GLU A 30 -14.769 3.338 4.186 1.00 0.00 O ATOM 411 CB GLU A 30 -14.963 2.079 1.147 1.00 0.00 C ATOM 412 CG GLU A 30 -16.428 1.763 1.398 1.00 0.00 C ATOM 413 CD GLU A 30 -16.706 0.272 1.431 1.00 0.00 C ATOM 414 OE1 GLU A 30 -16.026 -0.441 2.198 1.00 0.00 O ATOM 415 OE2 GLU A 30 -17.603 -0.181 0.689 1.00 0.00 O ATOM 0 H GLU A 30 -13.169 3.464 0.178 1.00 0.00 H new ATOM 0 HA GLU A 30 -15.332 4.080 1.836 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -14.792 2.140 0.072 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -14.353 1.256 1.521 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -16.734 2.207 2.345 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -17.034 2.225 0.619 1.00 0.00 H new ATOM 422 N ASP A 31 -12.803 2.620 3.360 1.00 0.00 N ATOM 423 CA ASP A 31 -12.238 2.317 4.669 1.00 0.00 C ATOM 424 C ASP A 31 -11.285 3.420 5.118 1.00 0.00 C ATOM 425 O ASP A 31 -11.203 3.739 6.304 1.00 0.00 O ATOM 426 CB ASP A 31 -11.504 0.975 4.633 1.00 0.00 C ATOM 427 CG ASP A 31 -12.430 -0.183 4.318 1.00 0.00 C ATOM 428 OD1 ASP A 31 -13.113 -0.666 5.245 1.00 0.00 O ATOM 429 OD2 ASP A 31 -12.471 -0.607 3.144 1.00 0.00 O ATOM 0 H ASP A 31 -12.180 2.425 2.577 1.00 0.00 H new ATOM 0 HA ASP A 31 -13.057 2.255 5.386 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -10.712 1.017 3.885 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -11.024 0.801 5.596 1.00 0.00 H new ATOM 434 N GLY A 32 -10.565 3.999 4.162 1.00 0.00 N ATOM 435 CA GLY A 32 -9.626 5.059 4.480 1.00 0.00 C ATOM 436 C GLY A 32 -8.250 4.529 4.830 1.00 0.00 C ATOM 437 O GLY A 32 -7.461 5.211 5.485 1.00 0.00 O ATOM 0 H GLY A 32 -10.615 3.753 3.173 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -9.546 5.736 3.630 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -10.011 5.642 5.317 1.00 0.00 H new ATOM 441 N LYS A 33 -7.959 3.308 4.394 1.00 0.00 N ATOM 442 CA LYS A 33 -6.669 2.685 4.665 1.00 0.00 C ATOM 443 C LYS A 33 -5.974 2.286 3.367 1.00 0.00 C ATOM 444 O LYS A 33 -6.627 2.029 2.356 1.00 0.00 O ATOM 445 CB LYS A 33 -6.850 1.456 5.558 1.00 0.00 C ATOM 446 CG LYS A 33 -7.680 0.356 4.919 1.00 0.00 C ATOM 447 CD LYS A 33 -7.233 -1.020 5.381 1.00 0.00 C ATOM 448 CE LYS A 33 -6.077 -1.542 4.541 1.00 0.00 C ATOM 449 NZ LYS A 33 -5.446 -2.745 5.151 1.00 0.00 N ATOM 0 H LYS A 33 -8.600 2.730 3.851 1.00 0.00 H new ATOM 0 HA LYS A 33 -6.044 3.413 5.182 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -5.869 1.056 5.815 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -7.324 1.762 6.491 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -8.731 0.501 5.168 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -7.598 0.421 3.834 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -6.932 -0.973 6.427 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -8.071 -1.715 5.321 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -6.436 -1.788 3.542 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -5.328 -0.758 4.427 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -4.663 -3.070 4.548 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -5.080 -2.504 6.094 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -6.154 -3.502 5.237 1.00 0.00 H new ATOM 463 N VAL A 34 -4.646 2.234 3.404 1.00 0.00 N ATOM 464 CA VAL A 34 -3.863 1.863 2.231 1.00 0.00 C ATOM 465 C VAL A 34 -3.912 0.358 1.991 1.00 0.00 C ATOM 466 O VAL A 34 -3.302 -0.417 2.728 1.00 0.00 O ATOM 467 CB VAL A 34 -2.394 2.302 2.376 1.00 0.00 C ATOM 468 CG1 VAL A 34 -2.209 3.724 1.868 1.00 0.00 C ATOM 469 CG2 VAL A 34 -1.942 2.180 3.823 1.00 0.00 C ATOM 0 H VAL A 34 -4.090 2.444 4.233 1.00 0.00 H new ATOM 0 HA VAL A 34 -4.306 2.378 1.378 1.00 0.00 H new ATOM 0 HB VAL A 34 -1.774 1.642 1.769 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -1.165 4.017 1.978 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -2.491 3.774 0.816 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -2.839 4.401 2.445 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -0.902 2.494 3.907 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -2.565 2.815 4.453 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -2.035 1.143 4.147 1.00 0.00 H new ATOM 479 N ILE A 35 -4.641 -0.047 0.957 1.00 0.00 N ATOM 480 CA ILE A 35 -4.767 -1.459 0.619 1.00 0.00 C ATOM 481 C ILE A 35 -3.858 -1.829 -0.547 1.00 0.00 C ATOM 482 O ILE A 35 -3.333 -0.957 -1.241 1.00 0.00 O ATOM 483 CB ILE A 35 -6.220 -1.824 0.259 1.00 0.00 C ATOM 484 CG1 ILE A 35 -6.595 -1.230 -1.100 1.00 0.00 C ATOM 485 CG2 ILE A 35 -7.172 -1.334 1.339 1.00 0.00 C ATOM 486 CD1 ILE A 35 -7.962 -1.656 -1.588 1.00 0.00 C ATOM 0 H ILE A 35 -5.153 0.582 0.339 1.00 0.00 H new ATOM 0 HA ILE A 35 -4.467 -2.023 1.502 1.00 0.00 H new ATOM 0 HB ILE A 35 -6.302 -2.909 0.195 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -6.564 -0.142 -1.033 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -5.847 -1.525 -1.836 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -8.195 -1.599 1.070 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -6.914 -1.800 2.290 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -7.091 -0.251 1.432 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -8.162 -1.198 -2.557 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -7.991 -2.741 -1.687 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -8.720 -1.337 -0.872 1.00 0.00 H new ATOM 498 N CYS A 36 -3.676 -3.128 -0.760 1.00 0.00 N ATOM 499 CA CYS A 36 -2.831 -3.616 -1.844 1.00 0.00 C ATOM 500 C CYS A 36 -3.666 -4.317 -2.911 1.00 0.00 C ATOM 501 O CYS A 36 -4.808 -4.705 -2.664 1.00 0.00 O ATOM 502 CB CYS A 36 -1.770 -4.574 -1.299 1.00 0.00 C ATOM 503 SG CYS A 36 -2.391 -6.250 -0.948 1.00 0.00 S ATOM 0 H CYS A 36 -4.103 -3.863 -0.196 1.00 0.00 H new ATOM 0 HA CYS A 36 -2.337 -2.759 -2.301 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -0.955 -4.644 -2.019 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -1.352 -4.154 -0.384 1.00 0.00 H new ATOM 0 HG CYS A 36 -3.449 -6.172 -0.197 1.00 0.00 H new ATOM 508 N TRP A 37 -3.088 -4.477 -4.096 1.00 0.00 N ATOM 509 CA TRP A 37 -3.779 -5.132 -5.201 1.00 0.00 C ATOM 510 C TRP A 37 -4.636 -6.288 -4.698 1.00 0.00 C ATOM 511 O TRP A 37 -5.862 -6.261 -4.812 1.00 0.00 O ATOM 512 CB TRP A 37 -2.769 -5.640 -6.231 1.00 0.00 C ATOM 513 CG TRP A 37 -1.524 -4.808 -6.302 1.00 0.00 C ATOM 514 CD1 TRP A 37 -0.259 -5.196 -5.963 1.00 0.00 C ATOM 515 CD2 TRP A 37 -1.425 -3.448 -6.737 1.00 0.00 C ATOM 516 NE1 TRP A 37 0.620 -4.158 -6.161 1.00 0.00 N ATOM 517 CE2 TRP A 37 -0.071 -3.075 -6.637 1.00 0.00 C ATOM 518 CE3 TRP A 37 -2.349 -2.509 -7.204 1.00 0.00 C ATOM 519 CZ2 TRP A 37 0.379 -1.805 -6.985 1.00 0.00 C ATOM 520 CZ3 TRP A 37 -1.901 -1.248 -7.549 1.00 0.00 C ATOM 521 CH2 TRP A 37 -0.547 -0.905 -7.439 1.00 0.00 C ATOM 0 H TRP A 37 -2.143 -4.162 -4.316 1.00 0.00 H new ATOM 0 HA TRP A 37 -4.433 -4.399 -5.674 1.00 0.00 H new ATOM 0 HB2 TRP A 37 -2.498 -6.667 -5.987 1.00 0.00 H new ATOM 0 HB3 TRP A 37 -3.241 -5.659 -7.213 1.00 0.00 H new ATOM 0 HD1 TRP A 37 0.011 -6.174 -5.594 1.00 0.00 H new ATOM 0 HE1 TRP A 37 1.624 -4.189 -5.983 1.00 0.00 H new ATOM 0 HE3 TRP A 37 -3.395 -2.764 -7.294 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 1.422 -1.539 -6.900 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 -2.607 -0.514 -7.910 1.00 0.00 H new ATOM 0 HH2 TRP A 37 -0.228 0.088 -7.718 1.00 0.00 H new ATOM 532 N LEU A 38 -3.984 -7.304 -4.142 1.00 0.00 N ATOM 533 CA LEU A 38 -4.688 -8.471 -3.621 1.00 0.00 C ATOM 534 C LEU A 38 -5.902 -8.052 -2.798 1.00 0.00 C ATOM 535 O LEU A 38 -6.941 -8.712 -2.826 1.00 0.00 O ATOM 536 CB LEU A 38 -3.745 -9.319 -2.765 1.00 0.00 C ATOM 537 CG LEU A 38 -2.734 -10.176 -3.528 1.00 0.00 C ATOM 538 CD1 LEU A 38 -3.427 -11.359 -4.186 1.00 0.00 C ATOM 539 CD2 LEU A 38 -2.002 -9.339 -4.566 1.00 0.00 C ATOM 0 H LEU A 38 -2.970 -7.343 -4.041 1.00 0.00 H new ATOM 0 HA LEU A 38 -5.034 -9.065 -4.467 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -3.197 -8.655 -2.097 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -4.348 -9.976 -2.138 1.00 0.00 H new ATOM 0 HG LEU A 38 -2.001 -10.560 -2.818 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -2.692 -11.958 -4.724 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -3.905 -11.972 -3.422 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -4.181 -10.996 -4.884 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -1.287 -9.965 -5.099 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -2.721 -8.926 -5.273 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -1.473 -8.525 -4.070 1.00 0.00 H new ATOM 551 N CYS A 39 -5.764 -6.951 -2.068 1.00 0.00 N ATOM 552 CA CYS A 39 -6.850 -6.442 -1.238 1.00 0.00 C ATOM 553 C CYS A 39 -7.916 -5.764 -2.094 1.00 0.00 C ATOM 554 O CYS A 39 -9.094 -6.114 -2.027 1.00 0.00 O ATOM 555 CB CYS A 39 -6.308 -5.455 -0.202 1.00 0.00 C ATOM 556 SG CYS A 39 -5.367 -6.236 1.148 1.00 0.00 S ATOM 0 H CYS A 39 -4.911 -6.393 -2.034 1.00 0.00 H new ATOM 0 HA CYS A 39 -7.306 -7.286 -0.721 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -5.667 -4.731 -0.706 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -7.142 -4.899 0.225 1.00 0.00 H new ATOM 0 HG CYS A 39 -4.948 -5.321 1.971 1.00 0.00 H new ATOM 561 N GLU A 40 -7.494 -4.792 -2.896 1.00 0.00 N ATOM 562 CA GLU A 40 -8.413 -4.065 -3.764 1.00 0.00 C ATOM 563 C GLU A 40 -9.232 -5.029 -4.618 1.00 0.00 C ATOM 564 O GLU A 40 -10.419 -4.808 -4.858 1.00 0.00 O ATOM 565 CB GLU A 40 -7.642 -3.098 -4.664 1.00 0.00 C ATOM 566 CG GLU A 40 -8.498 -2.460 -5.746 1.00 0.00 C ATOM 567 CD GLU A 40 -9.521 -1.492 -5.185 1.00 0.00 C ATOM 568 OE1 GLU A 40 -9.972 -1.704 -4.039 1.00 0.00 O ATOM 569 OE2 GLU A 40 -9.871 -0.523 -5.890 1.00 0.00 O ATOM 0 H GLU A 40 -6.522 -4.490 -2.963 1.00 0.00 H new ATOM 0 HA GLU A 40 -9.096 -3.496 -3.133 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -7.204 -2.312 -4.048 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -6.816 -3.632 -5.134 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -7.854 -1.934 -6.451 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -9.012 -3.242 -6.306 1.00 0.00 H new ATOM 576 N ARG A 41 -8.588 -6.099 -5.075 1.00 0.00 N ATOM 577 CA ARG A 41 -9.255 -7.095 -5.904 1.00 0.00 C ATOM 578 C ARG A 41 -10.028 -8.090 -5.042 1.00 0.00 C ATOM 579 O ARG A 41 -10.858 -8.848 -5.545 1.00 0.00 O ATOM 580 CB ARG A 41 -8.234 -7.838 -6.767 1.00 0.00 C ATOM 581 CG ARG A 41 -7.401 -8.847 -5.993 1.00 0.00 C ATOM 582 CD ARG A 41 -8.041 -10.226 -6.007 1.00 0.00 C ATOM 583 NE ARG A 41 -7.472 -11.104 -4.988 1.00 0.00 N ATOM 584 CZ ARG A 41 -8.023 -12.255 -4.618 1.00 0.00 C ATOM 585 NH1 ARG A 41 -9.152 -12.663 -5.180 1.00 0.00 N ATOM 586 NH2 ARG A 41 -7.444 -12.999 -3.684 1.00 0.00 N ATOM 0 H ARG A 41 -7.606 -6.298 -4.885 1.00 0.00 H new ATOM 0 HA ARG A 41 -9.961 -6.577 -6.553 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -8.758 -8.353 -7.572 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -7.568 -7.112 -7.234 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -6.402 -8.904 -6.426 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -7.284 -8.510 -4.963 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -9.114 -10.129 -5.844 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -7.908 -10.678 -6.990 1.00 0.00 H new ATOM 0 HE ARG A 41 -6.604 -10.818 -4.535 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -9.599 -12.093 -5.898 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -9.573 -13.547 -4.895 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -6.575 -12.687 -3.250 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -7.868 -13.882 -3.401 1.00 0.00 H new ATOM 600 N SER A 42 -9.749 -8.081 -3.743 1.00 0.00 N ATOM 601 CA SER A 42 -10.414 -8.985 -2.812 1.00 0.00 C ATOM 602 C SER A 42 -11.871 -8.579 -2.608 1.00 0.00 C ATOM 603 O SER A 42 -12.209 -7.397 -2.658 1.00 0.00 O ATOM 604 CB SER A 42 -9.683 -8.997 -1.468 1.00 0.00 C ATOM 605 OG SER A 42 -10.331 -9.852 -0.543 1.00 0.00 O ATOM 0 H SER A 42 -9.067 -7.458 -3.311 1.00 0.00 H new ATOM 0 HA SER A 42 -10.390 -9.988 -3.239 1.00 0.00 H new ATOM 0 HB2 SER A 42 -8.654 -9.326 -1.613 1.00 0.00 H new ATOM 0 HB3 SER A 42 -9.640 -7.985 -1.065 1.00 0.00 H new ATOM 0 HG SER A 42 -10.188 -9.518 0.367 1.00 0.00 H new ATOM 611 N GLN A 43 -12.728 -9.569 -2.379 1.00 0.00 N ATOM 612 CA GLN A 43 -14.148 -9.315 -2.168 1.00 0.00 C ATOM 613 C GLN A 43 -14.368 -8.436 -0.941 1.00 0.00 C ATOM 614 O GLN A 43 -15.482 -7.982 -0.683 1.00 0.00 O ATOM 615 CB GLN A 43 -14.905 -10.634 -2.006 1.00 0.00 C ATOM 616 CG GLN A 43 -16.400 -10.513 -2.256 1.00 0.00 C ATOM 617 CD GLN A 43 -17.204 -11.556 -1.504 1.00 0.00 C ATOM 618 OE1 GLN A 43 -18.056 -11.224 -0.680 1.00 0.00 O ATOM 619 NE2 GLN A 43 -16.936 -12.826 -1.785 1.00 0.00 N ATOM 0 H GLN A 43 -12.464 -10.553 -2.335 1.00 0.00 H new ATOM 0 HA GLN A 43 -14.531 -8.789 -3.043 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -14.488 -11.369 -2.694 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -14.743 -11.014 -0.997 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -16.735 -9.519 -1.960 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -16.595 -10.610 -3.324 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -16.221 -13.056 -2.475 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -17.445 -13.572 -1.310 1.00 0.00 H new ATOM 628 N GLU A 44 -13.298 -8.201 -0.188 1.00 0.00 N ATOM 629 CA GLU A 44 -13.375 -7.377 1.013 1.00 0.00 C ATOM 630 C GLU A 44 -13.378 -5.894 0.656 1.00 0.00 C ATOM 631 O GLU A 44 -14.111 -5.102 1.248 1.00 0.00 O ATOM 632 CB GLU A 44 -12.203 -7.687 1.947 1.00 0.00 C ATOM 633 CG GLU A 44 -12.424 -7.219 3.376 1.00 0.00 C ATOM 634 CD GLU A 44 -11.454 -7.853 4.354 1.00 0.00 C ATOM 635 OE1 GLU A 44 -10.368 -7.277 4.569 1.00 0.00 O ATOM 636 OE2 GLU A 44 -11.781 -8.926 4.903 1.00 0.00 O ATOM 0 H GLU A 44 -12.368 -8.569 -0.388 1.00 0.00 H new ATOM 0 HA GLU A 44 -14.309 -7.611 1.524 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -12.025 -8.762 1.949 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -11.302 -7.216 1.554 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -12.321 -6.135 3.419 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -13.445 -7.455 3.678 1.00 0.00 H new ATOM 643 N HIS A 45 -12.551 -5.524 -0.317 1.00 0.00 N ATOM 644 CA HIS A 45 -12.457 -4.136 -0.755 1.00 0.00 C ATOM 645 C HIS A 45 -13.082 -3.957 -2.134 1.00 0.00 C ATOM 646 O HIS A 45 -12.825 -2.968 -2.820 1.00 0.00 O ATOM 647 CB HIS A 45 -10.996 -3.686 -0.782 1.00 0.00 C ATOM 648 CG HIS A 45 -10.387 -3.543 0.579 1.00 0.00 C ATOM 649 ND1 HIS A 45 -10.585 -2.437 1.379 1.00 0.00 N ATOM 650 CD2 HIS A 45 -9.583 -4.374 1.281 1.00 0.00 C ATOM 651 CE1 HIS A 45 -9.927 -2.594 2.514 1.00 0.00 C ATOM 652 NE2 HIS A 45 -9.311 -3.762 2.480 1.00 0.00 N ATOM 0 H HIS A 45 -11.936 -6.166 -0.817 1.00 0.00 H new ATOM 0 HA HIS A 45 -13.007 -3.519 -0.044 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -10.414 -4.405 -1.358 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -10.928 -2.731 -1.303 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -9.222 -5.339 0.958 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -9.898 -1.888 3.330 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -8.728 -4.147 3.223 1.00 0.00 H new ATOM 660 N ARG A 46 -13.904 -4.922 -2.535 1.00 0.00 N ATOM 661 CA ARG A 46 -14.565 -4.871 -3.834 1.00 0.00 C ATOM 662 C ARG A 46 -15.460 -3.640 -3.942 1.00 0.00 C ATOM 663 O ARG A 46 -16.167 -3.289 -2.998 1.00 0.00 O ATOM 664 CB ARG A 46 -15.394 -6.138 -4.058 1.00 0.00 C ATOM 665 CG ARG A 46 -15.530 -6.525 -5.521 1.00 0.00 C ATOM 666 CD ARG A 46 -16.375 -7.779 -5.689 1.00 0.00 C ATOM 667 NE ARG A 46 -16.773 -7.989 -7.078 1.00 0.00 N ATOM 668 CZ ARG A 46 -17.860 -7.451 -7.620 1.00 0.00 C ATOM 669 NH1 ARG A 46 -18.652 -6.675 -6.894 1.00 0.00 N ATOM 670 NH2 ARG A 46 -18.156 -7.689 -8.892 1.00 0.00 N ATOM 0 H ARG A 46 -14.128 -5.748 -1.980 1.00 0.00 H new ATOM 0 HA ARG A 46 -13.795 -4.807 -4.603 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -14.935 -6.963 -3.514 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -16.388 -5.991 -3.636 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -15.983 -5.703 -6.075 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -14.541 -6.691 -5.948 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -15.813 -8.644 -5.338 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -17.265 -7.703 -5.065 1.00 0.00 H new ATOM 0 HE ARG A 46 -16.184 -8.581 -7.664 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -18.428 -6.489 -5.916 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -19.486 -6.263 -7.313 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -17.549 -8.285 -9.454 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -18.991 -7.276 -9.307 1.00 0.00 H new ATOM 684 N GLY A 47 -15.423 -2.987 -5.099 1.00 0.00 N ATOM 685 CA GLY A 47 -16.234 -1.802 -5.309 1.00 0.00 C ATOM 686 C GLY A 47 -15.612 -0.559 -4.702 1.00 0.00 C ATOM 687 O GLY A 47 -15.899 0.559 -5.129 1.00 0.00 O ATOM 0 H GLY A 47 -14.846 -3.257 -5.895 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -16.377 -1.648 -6.379 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -17.221 -1.960 -4.875 1.00 0.00 H new ATOM 691 N HIS A 48 -14.759 -0.755 -3.701 1.00 0.00 N ATOM 692 CA HIS A 48 -14.096 0.360 -3.033 1.00 0.00 C ATOM 693 C HIS A 48 -13.172 1.098 -3.997 1.00 0.00 C ATOM 694 O HIS A 48 -12.302 0.494 -4.624 1.00 0.00 O ATOM 695 CB HIS A 48 -13.300 -0.141 -1.828 1.00 0.00 C ATOM 696 CG HIS A 48 -14.107 -0.976 -0.882 1.00 0.00 C ATOM 697 ND1 HIS A 48 -15.364 -1.467 -0.986 1.00 0.00 N flip ATOM 698 CD2 HIS A 48 -13.633 -1.396 0.343 1.00 0.00 C flip ATOM 699 CE1 HIS A 48 -15.624 -2.169 0.165 1.00 0.00 C flip ATOM 700 NE2 HIS A 48 -14.563 -2.111 0.951 1.00 0.00 N flip ATOM 0 H HIS A 48 -14.511 -1.674 -3.335 1.00 0.00 H new ATOM 0 HA HIS A 48 -14.863 1.054 -2.689 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -12.451 -0.726 -2.182 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -12.895 0.715 -1.289 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -12.654 -1.175 0.743 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -16.546 -2.685 0.391 1.00 0.00 H new ATOM 0 HE2 HIS A 48 -14.477 -2.544 1.870 1.00 0.00 H new ATOM 708 N HIS A 49 -13.368 2.408 -4.110 1.00 0.00 N ATOM 709 CA HIS A 49 -12.552 3.230 -4.997 1.00 0.00 C ATOM 710 C HIS A 49 -11.189 3.515 -4.374 1.00 0.00 C ATOM 711 O HIS A 49 -11.100 4.045 -3.266 1.00 0.00 O ATOM 712 CB HIS A 49 -13.267 4.544 -5.311 1.00 0.00 C ATOM 713 CG HIS A 49 -12.847 5.159 -6.611 1.00 0.00 C ATOM 714 ND1 HIS A 49 -13.630 6.056 -7.306 1.00 0.00 N ATOM 715 CD2 HIS A 49 -11.718 5.003 -7.340 1.00 0.00 C ATOM 716 CE1 HIS A 49 -13.001 6.424 -8.408 1.00 0.00 C ATOM 717 NE2 HIS A 49 -11.838 5.799 -8.452 1.00 0.00 N ATOM 0 H HIS A 49 -14.085 2.923 -3.599 1.00 0.00 H new ATOM 0 HA HIS A 49 -12.399 2.678 -5.924 1.00 0.00 H new ATOM 0 HB2 HIS A 49 -14.342 4.367 -5.333 1.00 0.00 H new ATOM 0 HB3 HIS A 49 -13.077 5.253 -4.505 1.00 0.00 H new ATOM 0 HD2 HIS A 49 -10.879 4.370 -7.093 1.00 0.00 H new ATOM 0 HE1 HIS A 49 -13.374 7.118 -9.147 1.00 0.00 H new ATOM 0 HE2 HIS A 49 -11.142 5.893 -9.192 1.00 0.00 H new ATOM 726 N THR A 50 -10.129 3.158 -5.092 1.00 0.00 N ATOM 727 CA THR A 50 -8.771 3.373 -4.609 1.00 0.00 C ATOM 728 C THR A 50 -8.062 4.450 -5.422 1.00 0.00 C ATOM 729 O THR A 50 -8.340 4.630 -6.608 1.00 0.00 O ATOM 730 CB THR A 50 -7.943 2.076 -4.663 1.00 0.00 C ATOM 731 OG1 THR A 50 -8.079 1.461 -5.950 1.00 0.00 O ATOM 732 CG2 THR A 50 -8.388 1.104 -3.582 1.00 0.00 C ATOM 0 H THR A 50 -10.185 2.718 -6.011 1.00 0.00 H new ATOM 0 HA THR A 50 -8.853 3.699 -3.572 1.00 0.00 H new ATOM 0 HB THR A 50 -6.897 2.332 -4.491 1.00 0.00 H new ATOM 0 HG1 THR A 50 -8.931 0.978 -5.993 1.00 0.00 H new ATOM 0 HG21 THR A 50 -7.789 0.196 -3.640 1.00 0.00 H new ATOM 0 HG22 THR A 50 -8.256 1.564 -2.603 1.00 0.00 H new ATOM 0 HG23 THR A 50 -9.439 0.855 -3.727 1.00 0.00 H new ATOM 740 N PHE A 51 -7.144 5.164 -4.778 1.00 0.00 N ATOM 741 CA PHE A 51 -6.395 6.223 -5.443 1.00 0.00 C ATOM 742 C PHE A 51 -4.903 6.102 -5.148 1.00 0.00 C ATOM 743 O PHE A 51 -4.490 5.714 -4.055 1.00 0.00 O ATOM 744 CB PHE A 51 -6.904 7.595 -4.996 1.00 0.00 C ATOM 745 CG PHE A 51 -8.400 7.722 -5.038 1.00 0.00 C ATOM 746 CD1 PHE A 51 -9.194 7.029 -4.137 1.00 0.00 C ATOM 747 CD2 PHE A 51 -9.014 8.533 -5.979 1.00 0.00 C ATOM 748 CE1 PHE A 51 -10.571 7.144 -4.173 1.00 0.00 C ATOM 749 CE2 PHE A 51 -10.390 8.652 -6.020 1.00 0.00 C ATOM 750 CZ PHE A 51 -11.169 7.956 -5.117 1.00 0.00 C ATOM 0 H PHE A 51 -6.901 5.028 -3.797 1.00 0.00 H new ATOM 0 HA PHE A 51 -6.545 6.119 -6.518 1.00 0.00 H new ATOM 0 HB2 PHE A 51 -6.559 7.788 -3.980 1.00 0.00 H new ATOM 0 HB3 PHE A 51 -6.464 8.362 -5.633 1.00 0.00 H new ATOM 0 HD1 PHE A 51 -8.731 6.392 -3.398 1.00 0.00 H new ATOM 0 HD2 PHE A 51 -8.410 9.079 -6.689 1.00 0.00 H new ATOM 0 HE1 PHE A 51 -11.178 6.600 -3.464 1.00 0.00 H new ATOM 0 HE2 PHE A 51 -10.856 9.289 -6.758 1.00 0.00 H new ATOM 0 HZ PHE A 51 -12.245 8.046 -5.149 1.00 0.00 H new ATOM 760 N PRO A 52 -4.073 6.441 -6.147 1.00 0.00 N ATOM 761 CA PRO A 52 -2.614 6.378 -6.019 1.00 0.00 C ATOM 762 C PRO A 52 -2.069 7.442 -5.074 1.00 0.00 C ATOM 763 O PRO A 52 -1.575 8.482 -5.511 1.00 0.00 O ATOM 764 CB PRO A 52 -2.123 6.628 -7.447 1.00 0.00 C ATOM 765 CG PRO A 52 -3.217 7.405 -8.094 1.00 0.00 C ATOM 766 CD PRO A 52 -4.496 6.911 -7.476 1.00 0.00 C ATOM 0 HA PRO A 52 -2.281 5.429 -5.599 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -1.186 7.185 -7.451 1.00 0.00 H new ATOM 0 HB3 PRO A 52 -1.939 5.691 -7.972 1.00 0.00 H new ATOM 0 HG2 PRO A 52 -3.089 8.474 -7.925 1.00 0.00 H new ATOM 0 HG3 PRO A 52 -3.220 7.251 -9.173 1.00 0.00 H new ATOM 0 HD2 PRO A 52 -5.240 7.704 -7.404 1.00 0.00 H new ATOM 0 HD3 PRO A 52 -4.942 6.108 -8.063 1.00 0.00 H new