USER MOD reduce.3.24.130724 H: found=0, std=0, add=297, rem=0, adj=11 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 -21:sc= -0.811 USER MOD Set 1.2: A 33 LYS NZ :NH3+ -149:sc= -0.0266 (180deg=-2.68!) USER MOD Set 1.3: A 45 HIS : no HE2:sc= -1.79! C(o=-6.8!,f=-12!) USER MOD Set 1.4: A 48 HIS : no HD1:sc= -4.16! C(o=-6.8!,f=-8.8!) USER MOD Set 2.1: A 17 CYS SG : rot 147:sc= -0.952 USER MOD Set 2.2: A 20 HIS : no HE2:sc= -4.86! C(o=-5.2!,f=-5.1!) USER MOD Set 2.3: A 36 CYS SG : rot -20:sc= -0.0249 USER MOD Set 2.4: A 39 CYS SG : rot 180:sc= 0.608 USER MOD Set 3.1: A 16 HIS : no HE2:sc= -1.69! C(o=-0.78!,f=-7.5!) USER MOD Set 3.2: A 23 LYS NZ :NH3+ 160:sc= 0.911 (180deg=-0.0891) USER MOD Single : A 29 GLN : amide:sc= 0.115 X(o=0.12,f=-0.33) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 43 GLN : amide:sc= -0.0136 K(o=-0.014,f=-0.84) USER MOD Single : A 49 HIS : no HD1:sc= 0 X(o=0,f=-0.012) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 168 N ASP A 15 5.392 -0.161 3.565 1.00 0.00 N ATOM 169 CA ASP A 15 3.946 -0.307 3.681 1.00 0.00 C ATOM 170 C ASP A 15 3.474 -1.590 3.003 1.00 0.00 C ATOM 171 O ASP A 15 2.518 -1.579 2.227 1.00 0.00 O ATOM 172 CB ASP A 15 3.239 0.900 3.063 1.00 0.00 C ATOM 173 CG ASP A 15 3.404 2.156 3.897 1.00 0.00 C ATOM 174 OD1 ASP A 15 2.967 2.153 5.066 1.00 0.00 O ATOM 175 OD2 ASP A 15 3.969 3.142 3.379 1.00 0.00 O ATOM 0 HA ASP A 15 3.695 -0.363 4.740 1.00 0.00 H new ATOM 0 HB2 ASP A 15 3.635 1.077 2.063 1.00 0.00 H new ATOM 0 HB3 ASP A 15 2.178 0.678 2.951 1.00 0.00 H new ATOM 180 N HIS A 16 4.151 -2.694 3.302 1.00 0.00 N ATOM 181 CA HIS A 16 3.800 -3.986 2.721 1.00 0.00 C ATOM 182 C HIS A 16 2.667 -4.643 3.502 1.00 0.00 C ATOM 183 O HIS A 16 2.716 -4.734 4.729 1.00 0.00 O ATOM 184 CB HIS A 16 5.021 -4.906 2.699 1.00 0.00 C ATOM 185 CG HIS A 16 5.951 -4.640 1.555 1.00 0.00 C ATOM 186 ND1 HIS A 16 6.565 -5.643 0.835 1.00 0.00 N ATOM 187 CD2 HIS A 16 6.370 -3.475 1.007 1.00 0.00 C ATOM 188 CE1 HIS A 16 7.323 -5.107 -0.105 1.00 0.00 C ATOM 189 NE2 HIS A 16 7.221 -3.793 -0.022 1.00 0.00 N ATOM 0 H HIS A 16 4.945 -2.721 3.942 1.00 0.00 H new ATOM 0 HA HIS A 16 3.462 -3.818 1.698 1.00 0.00 H new ATOM 0 HB2 HIS A 16 5.568 -4.793 3.635 1.00 0.00 H new ATOM 0 HB3 HIS A 16 4.685 -5.942 2.650 1.00 0.00 H new ATOM 0 HD1 HIS A 16 6.452 -6.643 1.002 1.00 0.00 H new ATOM 0 HD2 HIS A 16 6.087 -2.481 1.321 1.00 0.00 H new ATOM 0 HE1 HIS A 16 7.924 -5.651 -0.819 1.00 0.00 H new ATOM 198 N CYS A 17 1.647 -5.100 2.784 1.00 0.00 N ATOM 199 CA CYS A 17 0.500 -5.748 3.408 1.00 0.00 C ATOM 200 C CYS A 17 0.932 -6.990 4.183 1.00 0.00 C ATOM 201 O CYS A 17 1.524 -7.910 3.620 1.00 0.00 O ATOM 202 CB CYS A 17 -0.537 -6.129 2.350 1.00 0.00 C ATOM 203 SG CYS A 17 -2.130 -6.686 3.035 1.00 0.00 S ATOM 0 H CYS A 17 1.591 -5.033 1.768 1.00 0.00 H new ATOM 0 HA CYS A 17 0.052 -5.042 4.107 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -0.713 -5.269 1.703 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -0.127 -6.921 1.723 1.00 0.00 H new ATOM 0 HG CYS A 17 -3.093 -6.330 2.238 1.00 0.00 H new ATOM 208 N ALA A 18 0.631 -7.008 5.477 1.00 0.00 N ATOM 209 CA ALA A 18 0.986 -8.137 6.328 1.00 0.00 C ATOM 210 C ALA A 18 0.086 -9.336 6.053 1.00 0.00 C ATOM 211 O ALA A 18 0.276 -10.411 6.622 1.00 0.00 O ATOM 212 CB ALA A 18 0.904 -7.739 7.794 1.00 0.00 C ATOM 0 H ALA A 18 0.142 -6.254 5.959 1.00 0.00 H new ATOM 0 HA ALA A 18 2.012 -8.425 6.098 1.00 0.00 H new ATOM 0 HB1 ALA A 18 1.172 -8.592 8.418 1.00 0.00 H new ATOM 0 HB2 ALA A 18 1.594 -6.917 7.987 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -0.112 -7.422 8.029 1.00 0.00 H new ATOM 218 N ARG A 19 -0.896 -9.145 5.177 1.00 0.00 N ATOM 219 CA ARG A 19 -1.827 -10.211 4.828 1.00 0.00 C ATOM 220 C ARG A 19 -1.404 -10.900 3.534 1.00 0.00 C ATOM 221 O ARG A 19 -1.424 -12.128 3.436 1.00 0.00 O ATOM 222 CB ARG A 19 -3.243 -9.653 4.682 1.00 0.00 C ATOM 223 CG ARG A 19 -4.260 -10.684 4.217 1.00 0.00 C ATOM 224 CD ARG A 19 -5.640 -10.069 4.051 1.00 0.00 C ATOM 225 NE ARG A 19 -6.626 -11.050 3.607 1.00 0.00 N ATOM 226 CZ ARG A 19 -7.721 -10.734 2.924 1.00 0.00 C ATOM 227 NH1 ARG A 19 -7.969 -9.471 2.609 1.00 0.00 N ATOM 228 NH2 ARG A 19 -8.572 -11.684 2.555 1.00 0.00 N ATOM 0 H ARG A 19 -1.067 -8.262 4.696 1.00 0.00 H new ATOM 0 HA ARG A 19 -1.815 -10.947 5.632 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -3.564 -9.245 5.640 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -3.227 -8.826 3.973 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -3.936 -11.115 3.270 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -4.308 -11.500 4.938 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -5.960 -9.636 4.999 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -5.589 -9.254 3.329 1.00 0.00 H new ATOM 0 HE ARG A 19 -6.465 -12.031 3.834 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -7.318 -8.738 2.891 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -8.811 -9.232 2.085 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -8.385 -12.657 2.796 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -9.412 -11.440 2.031 1.00 0.00 H new ATOM 242 N HIS A 20 -1.022 -10.102 2.542 1.00 0.00 N ATOM 243 CA HIS A 20 -0.594 -10.634 1.253 1.00 0.00 C ATOM 244 C HIS A 20 0.898 -10.400 1.036 1.00 0.00 C ATOM 245 O HIS A 20 1.594 -11.243 0.472 1.00 0.00 O ATOM 246 CB HIS A 20 -1.393 -9.990 0.120 1.00 0.00 C ATOM 247 CG HIS A 20 -2.876 -10.137 0.275 1.00 0.00 C ATOM 248 ND1 HIS A 20 -3.689 -9.122 0.732 1.00 0.00 N ATOM 249 CD2 HIS A 20 -3.692 -11.189 0.028 1.00 0.00 C ATOM 250 CE1 HIS A 20 -4.941 -9.543 0.761 1.00 0.00 C ATOM 251 NE2 HIS A 20 -4.970 -10.794 0.339 1.00 0.00 N ATOM 0 H HIS A 20 -1.000 -9.084 2.606 1.00 0.00 H new ATOM 0 HA HIS A 20 -0.779 -11.708 1.253 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -1.145 -8.930 0.068 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -1.089 -10.436 -0.827 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -3.373 -8.191 1.005 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -3.393 -12.158 -0.344 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -5.796 -8.963 1.076 1.00 0.00 H new ATOM 259 N GLY A 21 1.383 -9.247 1.488 1.00 0.00 N ATOM 260 CA GLY A 21 2.788 -8.921 1.333 1.00 0.00 C ATOM 261 C GLY A 21 3.047 -8.018 0.143 1.00 0.00 C ATOM 262 O GLY A 21 4.197 -7.780 -0.224 1.00 0.00 O ATOM 0 H GLY A 21 0.827 -8.533 1.959 1.00 0.00 H new ATOM 0 HA2 GLY A 21 3.147 -8.434 2.240 1.00 0.00 H new ATOM 0 HA3 GLY A 21 3.361 -9.841 1.218 1.00 0.00 H new ATOM 266 N GLU A 22 1.974 -7.516 -0.460 1.00 0.00 N ATOM 267 CA GLU A 22 2.092 -6.636 -1.618 1.00 0.00 C ATOM 268 C GLU A 22 2.307 -5.190 -1.182 1.00 0.00 C ATOM 269 O GLU A 22 1.728 -4.733 -0.196 1.00 0.00 O ATOM 270 CB GLU A 22 0.839 -6.736 -2.491 1.00 0.00 C ATOM 271 CG GLU A 22 0.920 -7.823 -3.549 1.00 0.00 C ATOM 272 CD GLU A 22 2.302 -7.938 -4.163 1.00 0.00 C ATOM 273 OE1 GLU A 22 2.645 -7.094 -5.017 1.00 0.00 O ATOM 274 OE2 GLU A 22 3.041 -8.873 -3.789 1.00 0.00 O ATOM 0 H GLU A 22 1.015 -7.703 -0.167 1.00 0.00 H new ATOM 0 HA GLU A 22 2.958 -6.955 -2.199 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -0.024 -6.925 -1.853 1.00 0.00 H new ATOM 0 HB3 GLU A 22 0.669 -5.777 -2.980 1.00 0.00 H new ATOM 0 HG2 GLU A 22 0.643 -8.779 -3.104 1.00 0.00 H new ATOM 0 HG3 GLU A 22 0.194 -7.615 -4.335 1.00 0.00 H new ATOM 281 N LYS A 23 3.146 -4.474 -1.923 1.00 0.00 N ATOM 282 CA LYS A 23 3.440 -3.079 -1.615 1.00 0.00 C ATOM 283 C LYS A 23 2.171 -2.234 -1.657 1.00 0.00 C ATOM 284 O LYS A 23 1.496 -2.159 -2.685 1.00 0.00 O ATOM 285 CB LYS A 23 4.468 -2.523 -2.603 1.00 0.00 C ATOM 286 CG LYS A 23 5.622 -3.472 -2.878 1.00 0.00 C ATOM 287 CD LYS A 23 6.580 -2.900 -3.909 1.00 0.00 C ATOM 288 CE LYS A 23 7.685 -2.086 -3.253 1.00 0.00 C ATOM 289 NZ LYS A 23 8.686 -2.954 -2.574 1.00 0.00 N ATOM 0 H LYS A 23 3.635 -4.837 -2.742 1.00 0.00 H new ATOM 0 HA LYS A 23 3.852 -3.034 -0.607 1.00 0.00 H new ATOM 0 HB2 LYS A 23 3.968 -2.291 -3.543 1.00 0.00 H new ATOM 0 HB3 LYS A 23 4.864 -1.586 -2.213 1.00 0.00 H new ATOM 0 HG2 LYS A 23 6.160 -3.671 -1.951 1.00 0.00 H new ATOM 0 HG3 LYS A 23 5.233 -4.427 -3.232 1.00 0.00 H new ATOM 0 HD2 LYS A 23 7.020 -3.712 -4.488 1.00 0.00 H new ATOM 0 HD3 LYS A 23 6.030 -2.271 -4.609 1.00 0.00 H new ATOM 0 HE2 LYS A 23 8.184 -1.478 -4.007 1.00 0.00 H new ATOM 0 HE3 LYS A 23 7.248 -1.400 -2.528 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 9.571 -2.424 -2.440 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 8.317 -3.252 -1.648 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 8.871 -3.794 -3.159 1.00 0.00 H new ATOM 303 N LEU A 24 1.851 -1.599 -0.535 1.00 0.00 N ATOM 304 CA LEU A 24 0.664 -0.757 -0.444 1.00 0.00 C ATOM 305 C LEU A 24 0.903 0.597 -1.105 1.00 0.00 C ATOM 306 O LEU A 24 1.544 1.477 -0.528 1.00 0.00 O ATOM 307 CB LEU A 24 0.265 -0.559 1.020 1.00 0.00 C ATOM 308 CG LEU A 24 -0.079 -1.829 1.799 1.00 0.00 C ATOM 309 CD1 LEU A 24 -0.030 -1.567 3.296 1.00 0.00 C ATOM 310 CD2 LEU A 24 -1.450 -2.349 1.392 1.00 0.00 C ATOM 0 H LEU A 24 2.397 -1.651 0.325 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.147 -1.259 -0.971 1.00 0.00 H new ATOM 0 HB2 LEU A 24 1.082 -0.052 1.533 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -0.596 0.109 1.054 1.00 0.00 H new ATOM 0 HG LEU A 24 0.663 -2.591 1.560 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -0.278 -2.482 3.834 1.00 0.00 H new ATOM 0 HD12 LEU A 24 0.972 -1.241 3.576 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -0.749 -0.789 3.553 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -1.678 -3.253 1.956 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -2.204 -1.590 1.602 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -1.451 -2.577 0.326 1.00 0.00 H new ATOM 322 N LEU A 25 0.384 0.759 -2.316 1.00 0.00 N ATOM 323 CA LEU A 25 0.539 2.007 -3.055 1.00 0.00 C ATOM 324 C LEU A 25 -0.816 2.656 -3.319 1.00 0.00 C ATOM 325 O LEU A 25 -0.907 3.668 -4.015 1.00 0.00 O ATOM 326 CB LEU A 25 1.261 1.752 -4.380 1.00 0.00 C ATOM 327 CG LEU A 25 2.590 1.002 -4.286 1.00 0.00 C ATOM 328 CD1 LEU A 25 3.056 0.565 -5.666 1.00 0.00 C ATOM 329 CD2 LEU A 25 3.646 1.869 -3.614 1.00 0.00 C ATOM 0 H LEU A 25 -0.148 0.041 -2.808 1.00 0.00 H new ATOM 0 HA LEU A 25 1.135 2.688 -2.448 1.00 0.00 H new ATOM 0 HB2 LEU A 25 0.594 1.188 -5.032 1.00 0.00 H new ATOM 0 HB3 LEU A 25 1.442 2.712 -4.863 1.00 0.00 H new ATOM 0 HG LEU A 25 2.439 0.111 -3.677 1.00 0.00 H new ATOM 0 HD11 LEU A 25 4.003 0.033 -5.579 1.00 0.00 H new ATOM 0 HD12 LEU A 25 2.310 -0.093 -6.110 1.00 0.00 H new ATOM 0 HD13 LEU A 25 3.190 1.442 -6.300 1.00 0.00 H new ATOM 0 HD21 LEU A 25 4.585 1.319 -3.556 1.00 0.00 H new ATOM 0 HD22 LEU A 25 3.794 2.779 -4.196 1.00 0.00 H new ATOM 0 HD23 LEU A 25 3.316 2.131 -2.609 1.00 0.00 H new ATOM 341 N LEU A 26 -1.867 2.069 -2.756 1.00 0.00 N ATOM 342 CA LEU A 26 -3.218 2.591 -2.928 1.00 0.00 C ATOM 343 C LEU A 26 -3.795 3.058 -1.595 1.00 0.00 C ATOM 344 O LEU A 26 -3.234 2.783 -0.534 1.00 0.00 O ATOM 345 CB LEU A 26 -4.124 1.524 -3.543 1.00 0.00 C ATOM 346 CG LEU A 26 -3.738 1.040 -4.942 1.00 0.00 C ATOM 347 CD1 LEU A 26 -4.380 -0.307 -5.236 1.00 0.00 C ATOM 348 CD2 LEU A 26 -4.141 2.066 -5.991 1.00 0.00 C ATOM 0 H LEU A 26 -1.809 1.231 -2.177 1.00 0.00 H new ATOM 0 HA LEU A 26 -3.167 3.447 -3.601 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -4.143 0.663 -2.875 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -5.139 1.918 -3.584 1.00 0.00 H new ATOM 0 HG LEU A 26 -2.655 0.919 -4.979 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -4.095 -0.636 -6.235 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -4.042 -1.039 -4.503 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -5.465 -0.213 -5.181 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -3.859 1.705 -6.980 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -5.220 2.219 -5.955 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -3.634 3.010 -5.791 1.00 0.00 H new ATOM 360 N PHE A 27 -4.919 3.764 -1.658 1.00 0.00 N ATOM 361 CA PHE A 27 -5.573 4.268 -0.456 1.00 0.00 C ATOM 362 C PHE A 27 -7.091 4.220 -0.602 1.00 0.00 C ATOM 363 O PHE A 27 -7.684 5.032 -1.313 1.00 0.00 O ATOM 364 CB PHE A 27 -5.122 5.701 -0.167 1.00 0.00 C ATOM 365 CG PHE A 27 -5.592 6.221 1.162 1.00 0.00 C ATOM 366 CD1 PHE A 27 -6.884 6.698 1.316 1.00 0.00 C ATOM 367 CD2 PHE A 27 -4.742 6.233 2.256 1.00 0.00 C ATOM 368 CE1 PHE A 27 -7.320 7.177 2.537 1.00 0.00 C ATOM 369 CE2 PHE A 27 -5.173 6.710 3.479 1.00 0.00 C ATOM 370 CZ PHE A 27 -6.462 7.184 3.620 1.00 0.00 C ATOM 0 H PHE A 27 -5.396 4.000 -2.528 1.00 0.00 H new ATOM 0 HA PHE A 27 -5.286 3.629 0.379 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -4.033 5.745 -0.201 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -5.492 6.356 -0.956 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -7.558 6.695 0.472 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -3.732 5.866 2.152 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -8.330 7.545 2.644 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -4.501 6.712 4.325 1.00 0.00 H new ATOM 0 HZ PHE A 27 -6.799 7.560 4.575 1.00 0.00 H new ATOM 380 N CYS A 28 -7.715 3.262 0.076 1.00 0.00 N ATOM 381 CA CYS A 28 -9.163 3.106 0.022 1.00 0.00 C ATOM 382 C CYS A 28 -9.863 4.290 0.683 1.00 0.00 C ATOM 383 O CYS A 28 -9.460 4.743 1.754 1.00 0.00 O ATOM 384 CB CYS A 28 -9.583 1.804 0.708 1.00 0.00 C ATOM 385 SG CYS A 28 -11.143 1.103 0.081 1.00 0.00 S ATOM 0 H CYS A 28 -7.240 2.582 0.669 1.00 0.00 H new ATOM 0 HA CYS A 28 -9.460 3.069 -1.026 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -8.790 1.067 0.582 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -9.683 1.985 1.778 1.00 0.00 H new ATOM 0 HG CYS A 28 -11.834 2.036 -0.505 1.00 0.00 H new ATOM 390 N GLN A 29 -10.914 4.786 0.037 1.00 0.00 N ATOM 391 CA GLN A 29 -11.669 5.917 0.562 1.00 0.00 C ATOM 392 C GLN A 29 -12.825 5.441 1.436 1.00 0.00 C ATOM 393 O GLN A 29 -13.179 6.091 2.419 1.00 0.00 O ATOM 394 CB GLN A 29 -12.202 6.778 -0.585 1.00 0.00 C ATOM 395 CG GLN A 29 -13.148 6.035 -1.515 1.00 0.00 C ATOM 396 CD GLN A 29 -14.280 6.910 -2.015 1.00 0.00 C ATOM 397 OE1 GLN A 29 -15.429 6.757 -1.600 1.00 0.00 O ATOM 398 NE2 GLN A 29 -13.961 7.834 -2.914 1.00 0.00 N ATOM 0 H GLN A 29 -11.261 4.422 -0.850 1.00 0.00 H new ATOM 0 HA GLN A 29 -10.997 6.517 1.175 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -12.719 7.643 -0.169 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -11.361 7.158 -1.164 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -12.587 5.651 -2.367 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -13.563 5.173 -0.992 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -12.996 7.926 -3.230 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -14.681 8.452 -3.288 1.00 0.00 H new ATOM 407 N GLU A 30 -13.408 4.304 1.070 1.00 0.00 N ATOM 408 CA GLU A 30 -14.525 3.743 1.821 1.00 0.00 C ATOM 409 C GLU A 30 -14.089 3.347 3.229 1.00 0.00 C ATOM 410 O GLU A 30 -14.849 3.486 4.187 1.00 0.00 O ATOM 411 CB GLU A 30 -15.099 2.527 1.091 1.00 0.00 C ATOM 412 CG GLU A 30 -15.911 2.885 -0.142 1.00 0.00 C ATOM 413 CD GLU A 30 -17.351 3.228 0.186 1.00 0.00 C ATOM 414 OE1 GLU A 30 -17.631 4.415 0.454 1.00 0.00 O ATOM 415 OE2 GLU A 30 -18.197 2.310 0.177 1.00 0.00 O ATOM 0 H GLU A 30 -13.126 3.754 0.259 1.00 0.00 H new ATOM 0 HA GLU A 30 -15.298 4.508 1.900 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -14.280 1.870 0.798 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -15.729 1.964 1.780 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -15.445 3.732 -0.645 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -15.891 2.049 -0.841 1.00 0.00 H new ATOM 422 N ASP A 31 -12.862 2.851 3.344 1.00 0.00 N ATOM 423 CA ASP A 31 -12.324 2.434 4.634 1.00 0.00 C ATOM 424 C ASP A 31 -11.260 3.413 5.120 1.00 0.00 C ATOM 425 O ASP A 31 -10.978 3.495 6.315 1.00 0.00 O ATOM 426 CB ASP A 31 -11.733 1.027 4.533 1.00 0.00 C ATOM 427 CG ASP A 31 -12.778 -0.016 4.185 1.00 0.00 C ATOM 428 OD1 ASP A 31 -13.001 -0.253 2.979 1.00 0.00 O ATOM 429 OD2 ASP A 31 -13.371 -0.595 5.118 1.00 0.00 O ATOM 0 H ASP A 31 -12.221 2.728 2.560 1.00 0.00 H new ATOM 0 HA ASP A 31 -13.141 2.425 5.356 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -10.949 1.019 3.776 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -11.263 0.764 5.481 1.00 0.00 H new ATOM 434 N GLY A 32 -10.670 4.152 4.185 1.00 0.00 N ATOM 435 CA GLY A 32 -9.643 5.114 4.538 1.00 0.00 C ATOM 436 C GLY A 32 -8.347 4.449 4.960 1.00 0.00 C ATOM 437 O GLY A 32 -7.623 4.967 5.810 1.00 0.00 O ATOM 0 H GLY A 32 -10.885 4.101 3.189 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -9.452 5.767 3.686 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -10.005 5.746 5.349 1.00 0.00 H new ATOM 441 N LYS A 33 -8.053 3.298 4.364 1.00 0.00 N ATOM 442 CA LYS A 33 -6.836 2.561 4.682 1.00 0.00 C ATOM 443 C LYS A 33 -6.149 2.072 3.411 1.00 0.00 C ATOM 444 O LYS A 33 -6.809 1.696 2.442 1.00 0.00 O ATOM 445 CB LYS A 33 -7.158 1.372 5.590 1.00 0.00 C ATOM 446 CG LYS A 33 -8.324 0.530 5.100 1.00 0.00 C ATOM 447 CD LYS A 33 -7.851 -0.632 4.244 1.00 0.00 C ATOM 448 CE LYS A 33 -7.086 -1.656 5.068 1.00 0.00 C ATOM 449 NZ LYS A 33 -7.064 -2.993 4.411 1.00 0.00 N ATOM 0 H LYS A 33 -8.641 2.856 3.658 1.00 0.00 H new ATOM 0 HA LYS A 33 -6.158 3.236 5.204 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -6.274 0.740 5.674 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -7.382 1.740 6.591 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -8.884 0.150 5.954 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -9.007 1.153 4.523 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -8.709 -1.111 3.772 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -7.214 -0.259 3.442 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -6.064 -1.309 5.220 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -7.543 -1.743 6.054 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -7.035 -3.736 5.138 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -7.920 -3.109 3.831 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -6.222 -3.068 3.805 1.00 0.00 H new ATOM 463 N VAL A 34 -4.820 2.077 3.422 1.00 0.00 N ATOM 464 CA VAL A 34 -4.044 1.632 2.271 1.00 0.00 C ATOM 465 C VAL A 34 -4.230 0.138 2.028 1.00 0.00 C ATOM 466 O VAL A 34 -4.129 -0.669 2.953 1.00 0.00 O ATOM 467 CB VAL A 34 -2.544 1.928 2.457 1.00 0.00 C ATOM 468 CG1 VAL A 34 -2.250 3.393 2.176 1.00 0.00 C ATOM 469 CG2 VAL A 34 -2.096 1.546 3.860 1.00 0.00 C ATOM 0 H VAL A 34 -4.258 2.385 4.216 1.00 0.00 H new ATOM 0 HA VAL A 34 -4.411 2.186 1.407 1.00 0.00 H new ATOM 0 HB VAL A 34 -1.981 1.326 1.744 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -1.185 3.583 2.313 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -2.532 3.631 1.150 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -2.821 4.017 2.863 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -1.034 1.762 3.974 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -2.664 2.120 4.592 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -2.269 0.482 4.020 1.00 0.00 H new ATOM 479 N ILE A 35 -4.500 -0.223 0.779 1.00 0.00 N ATOM 480 CA ILE A 35 -4.698 -1.620 0.414 1.00 0.00 C ATOM 481 C ILE A 35 -3.860 -1.995 -0.804 1.00 0.00 C ATOM 482 O ILE A 35 -3.576 -1.155 -1.658 1.00 0.00 O ATOM 483 CB ILE A 35 -6.179 -1.920 0.115 1.00 0.00 C ATOM 484 CG1 ILE A 35 -6.621 -1.197 -1.160 1.00 0.00 C ATOM 485 CG2 ILE A 35 -7.051 -1.509 1.292 1.00 0.00 C ATOM 486 CD1 ILE A 35 -7.956 -1.671 -1.691 1.00 0.00 C ATOM 0 H ILE A 35 -4.587 0.432 0.002 1.00 0.00 H new ATOM 0 HA ILE A 35 -4.380 -2.217 1.269 1.00 0.00 H new ATOM 0 HB ILE A 35 -6.293 -2.993 -0.039 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -6.678 -0.127 -0.960 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -5.862 -1.338 -1.930 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -8.095 -1.727 1.065 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -6.749 -2.064 2.180 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -6.935 -0.441 1.475 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -8.206 -1.116 -2.595 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -7.899 -2.735 -1.923 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -8.727 -1.505 -0.938 1.00 0.00 H new ATOM 498 N CYS A 36 -3.467 -3.262 -0.877 1.00 0.00 N ATOM 499 CA CYS A 36 -2.661 -3.750 -1.990 1.00 0.00 C ATOM 500 C CYS A 36 -3.542 -4.391 -3.059 1.00 0.00 C ATOM 501 O CYS A 36 -4.762 -4.466 -2.909 1.00 0.00 O ATOM 502 CB CYS A 36 -1.626 -4.761 -1.493 1.00 0.00 C ATOM 503 SG CYS A 36 -2.337 -6.161 -0.571 1.00 0.00 S ATOM 0 H CYS A 36 -3.694 -3.970 -0.178 1.00 0.00 H new ATOM 0 HA CYS A 36 -2.144 -2.899 -2.432 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -1.071 -5.147 -2.348 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -0.909 -4.246 -0.854 1.00 0.00 H new ATOM 0 HG CYS A 36 -3.524 -5.843 -0.147 1.00 0.00 H new ATOM 508 N TRP A 37 -2.916 -4.852 -4.135 1.00 0.00 N ATOM 509 CA TRP A 37 -3.642 -5.487 -5.229 1.00 0.00 C ATOM 510 C TRP A 37 -4.596 -6.554 -4.702 1.00 0.00 C ATOM 511 O TRP A 37 -5.809 -6.468 -4.898 1.00 0.00 O ATOM 512 CB TRP A 37 -2.663 -6.109 -6.226 1.00 0.00 C ATOM 513 CG TRP A 37 -1.327 -5.430 -6.248 1.00 0.00 C ATOM 514 CD1 TRP A 37 -0.103 -6.031 -6.324 1.00 0.00 C ATOM 515 CD2 TRP A 37 -1.081 -4.021 -6.192 1.00 0.00 C ATOM 516 NE1 TRP A 37 0.889 -5.080 -6.319 1.00 0.00 N ATOM 517 CE2 TRP A 37 0.315 -3.839 -6.239 1.00 0.00 C ATOM 518 CE3 TRP A 37 -1.904 -2.894 -6.109 1.00 0.00 C ATOM 519 CZ2 TRP A 37 0.903 -2.578 -6.205 1.00 0.00 C ATOM 520 CZ3 TRP A 37 -1.319 -1.643 -6.075 1.00 0.00 C ATOM 521 CH2 TRP A 37 0.073 -1.492 -6.123 1.00 0.00 C ATOM 0 H TRP A 37 -1.907 -4.798 -4.274 1.00 0.00 H new ATOM 0 HA TRP A 37 -4.228 -4.720 -5.736 1.00 0.00 H new ATOM 0 HB2 TRP A 37 -2.524 -7.162 -5.979 1.00 0.00 H new ATOM 0 HB3 TRP A 37 -3.099 -6.071 -7.224 1.00 0.00 H new ATOM 0 HD1 TRP A 37 0.061 -7.097 -6.380 1.00 0.00 H new ATOM 0 HE1 TRP A 37 1.890 -5.268 -6.367 1.00 0.00 H new ATOM 0 HE3 TRP A 37 -2.978 -3.000 -6.072 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 1.976 -2.460 -6.242 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 -1.946 -0.766 -6.010 1.00 0.00 H new ATOM 0 HH2 TRP A 37 0.500 -0.500 -6.095 1.00 0.00 H new ATOM 532 N LEU A 38 -4.041 -7.558 -4.032 1.00 0.00 N ATOM 533 CA LEU A 38 -4.844 -8.642 -3.476 1.00 0.00 C ATOM 534 C LEU A 38 -6.059 -8.095 -2.733 1.00 0.00 C ATOM 535 O LEU A 38 -7.182 -8.560 -2.930 1.00 0.00 O ATOM 536 CB LEU A 38 -3.997 -9.497 -2.531 1.00 0.00 C ATOM 537 CG LEU A 38 -3.041 -10.488 -3.198 1.00 0.00 C ATOM 538 CD1 LEU A 38 -3.818 -11.528 -3.990 1.00 0.00 C ATOM 539 CD2 LEU A 38 -2.057 -9.755 -4.098 1.00 0.00 C ATOM 0 H LEU A 38 -3.039 -7.644 -3.861 1.00 0.00 H new ATOM 0 HA LEU A 38 -5.195 -9.261 -4.302 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -3.413 -8.831 -1.896 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -4.668 -10.054 -1.877 1.00 0.00 H new ATOM 0 HG LEU A 38 -2.477 -11.001 -2.419 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -3.122 -12.224 -4.457 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -4.482 -12.074 -3.320 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -4.408 -11.032 -4.761 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -1.385 -10.475 -4.564 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -2.604 -9.215 -4.871 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -1.477 -9.049 -3.504 1.00 0.00 H new ATOM 551 N CYS A 39 -5.826 -7.103 -1.880 1.00 0.00 N ATOM 552 CA CYS A 39 -6.901 -6.490 -1.109 1.00 0.00 C ATOM 553 C CYS A 39 -7.964 -5.899 -2.031 1.00 0.00 C ATOM 554 O CYS A 39 -9.160 -6.095 -1.820 1.00 0.00 O ATOM 555 CB CYS A 39 -6.342 -5.400 -0.192 1.00 0.00 C ATOM 556 SG CYS A 39 -5.482 -6.038 1.282 1.00 0.00 S ATOM 0 H CYS A 39 -4.903 -6.707 -1.705 1.00 0.00 H new ATOM 0 HA CYS A 39 -7.365 -7.266 -0.500 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -5.651 -4.779 -0.762 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -7.160 -4.755 0.128 1.00 0.00 H new ATOM 0 HG CYS A 39 -5.043 -5.042 1.993 1.00 0.00 H new ATOM 561 N GLU A 40 -7.516 -5.175 -3.052 1.00 0.00 N ATOM 562 CA GLU A 40 -8.429 -4.555 -4.005 1.00 0.00 C ATOM 563 C GLU A 40 -9.204 -5.614 -4.784 1.00 0.00 C ATOM 564 O GLU A 40 -10.393 -5.451 -5.059 1.00 0.00 O ATOM 565 CB GLU A 40 -7.657 -3.657 -4.974 1.00 0.00 C ATOM 566 CG GLU A 40 -8.531 -3.021 -6.042 1.00 0.00 C ATOM 567 CD GLU A 40 -9.859 -2.534 -5.496 1.00 0.00 C ATOM 568 OE1 GLU A 40 -9.871 -1.963 -4.386 1.00 0.00 O ATOM 569 OE2 GLU A 40 -10.887 -2.725 -6.180 1.00 0.00 O ATOM 0 H GLU A 40 -6.528 -5.004 -3.240 1.00 0.00 H new ATOM 0 HA GLU A 40 -9.140 -3.947 -3.445 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -7.159 -2.870 -4.408 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -6.877 -4.245 -5.458 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -7.998 -2.183 -6.491 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -8.713 -3.745 -6.836 1.00 0.00 H new ATOM 576 N ARG A 41 -8.521 -6.698 -5.137 1.00 0.00 N ATOM 577 CA ARG A 41 -9.144 -7.783 -5.886 1.00 0.00 C ATOM 578 C ARG A 41 -9.869 -8.745 -4.948 1.00 0.00 C ATOM 579 O ARG A 41 -10.182 -9.875 -5.323 1.00 0.00 O ATOM 580 CB ARG A 41 -8.092 -8.541 -6.698 1.00 0.00 C ATOM 581 CG ARG A 41 -7.348 -7.668 -7.696 1.00 0.00 C ATOM 582 CD ARG A 41 -6.227 -8.435 -8.379 1.00 0.00 C ATOM 583 NE ARG A 41 -6.684 -9.108 -9.592 1.00 0.00 N ATOM 584 CZ ARG A 41 -6.111 -10.198 -10.089 1.00 0.00 C ATOM 585 NH1 ARG A 41 -5.064 -10.737 -9.479 1.00 0.00 N ATOM 586 NH2 ARG A 41 -6.585 -10.752 -11.197 1.00 0.00 N ATOM 0 H ARG A 41 -7.537 -6.848 -4.917 1.00 0.00 H new ATOM 0 HA ARG A 41 -9.875 -7.348 -6.568 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -7.372 -8.991 -6.014 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -8.577 -9.358 -7.233 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -8.045 -7.296 -8.446 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -6.936 -6.798 -7.184 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -5.418 -7.749 -8.628 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -5.818 -9.172 -7.688 1.00 0.00 H new ATOM 0 HE ARG A 41 -7.488 -8.719 -10.085 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -4.697 -10.314 -8.626 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -4.626 -11.574 -9.863 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -7.391 -10.341 -11.668 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -6.144 -11.589 -11.578 1.00 0.00 H new ATOM 600 N SER A 42 -10.131 -8.288 -3.728 1.00 0.00 N ATOM 601 CA SER A 42 -10.814 -9.109 -2.735 1.00 0.00 C ATOM 602 C SER A 42 -12.151 -8.488 -2.344 1.00 0.00 C ATOM 603 O SER A 42 -12.215 -7.323 -1.953 1.00 0.00 O ATOM 604 CB SER A 42 -9.936 -9.282 -1.494 1.00 0.00 C ATOM 605 OG SER A 42 -10.369 -10.382 -0.713 1.00 0.00 O ATOM 0 H SER A 42 -9.881 -7.354 -3.403 1.00 0.00 H new ATOM 0 HA SER A 42 -11.003 -10.088 -3.176 1.00 0.00 H new ATOM 0 HB2 SER A 42 -8.899 -9.432 -1.796 1.00 0.00 H new ATOM 0 HB3 SER A 42 -9.965 -8.372 -0.894 1.00 0.00 H new ATOM 0 HG SER A 42 -9.791 -10.473 0.073 1.00 0.00 H new ATOM 611 N GLN A 43 -13.217 -9.275 -2.453 1.00 0.00 N ATOM 612 CA GLN A 43 -14.553 -8.802 -2.111 1.00 0.00 C ATOM 613 C GLN A 43 -14.505 -7.839 -0.929 1.00 0.00 C ATOM 614 O GLN A 43 -15.311 -6.914 -0.837 1.00 0.00 O ATOM 615 CB GLN A 43 -15.467 -9.984 -1.784 1.00 0.00 C ATOM 616 CG GLN A 43 -15.981 -10.715 -3.014 1.00 0.00 C ATOM 617 CD GLN A 43 -16.330 -12.162 -2.730 1.00 0.00 C ATOM 618 OE1 GLN A 43 -16.490 -12.559 -1.575 1.00 0.00 O ATOM 619 NE2 GLN A 43 -16.452 -12.960 -3.784 1.00 0.00 N ATOM 0 H GLN A 43 -13.181 -10.242 -2.775 1.00 0.00 H new ATOM 0 HA GLN A 43 -14.954 -8.269 -2.973 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -14.924 -10.688 -1.153 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -16.317 -9.625 -1.203 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -16.863 -10.201 -3.395 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -15.225 -10.675 -3.798 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -16.311 -12.589 -4.724 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -16.687 -13.944 -3.654 1.00 0.00 H new ATOM 628 N GLU A 44 -13.554 -8.064 -0.028 1.00 0.00 N ATOM 629 CA GLU A 44 -13.402 -7.217 1.149 1.00 0.00 C ATOM 630 C GLU A 44 -13.368 -5.743 0.757 1.00 0.00 C ATOM 631 O GLU A 44 -14.065 -4.916 1.345 1.00 0.00 O ATOM 632 CB GLU A 44 -12.125 -7.584 1.908 1.00 0.00 C ATOM 633 CG GLU A 44 -12.188 -7.269 3.393 1.00 0.00 C ATOM 634 CD GLU A 44 -10.971 -7.769 4.147 1.00 0.00 C ATOM 635 OE1 GLU A 44 -10.981 -8.941 4.580 1.00 0.00 O ATOM 636 OE2 GLU A 44 -10.009 -6.989 4.305 1.00 0.00 O ATOM 0 H GLU A 44 -12.878 -8.825 -0.091 1.00 0.00 H new ATOM 0 HA GLU A 44 -14.262 -7.383 1.798 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -11.929 -8.648 1.779 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -11.284 -7.049 1.467 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -12.277 -6.191 3.529 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -13.085 -7.719 3.819 1.00 0.00 H new ATOM 643 N HIS A 45 -12.551 -5.421 -0.241 1.00 0.00 N ATOM 644 CA HIS A 45 -12.425 -4.046 -0.713 1.00 0.00 C ATOM 645 C HIS A 45 -12.864 -3.929 -2.169 1.00 0.00 C ATOM 646 O HIS A 45 -12.863 -2.840 -2.743 1.00 0.00 O ATOM 647 CB HIS A 45 -10.981 -3.564 -0.564 1.00 0.00 C ATOM 648 CG HIS A 45 -10.572 -3.331 0.858 1.00 0.00 C ATOM 649 ND1 HIS A 45 -10.997 -2.246 1.595 1.00 0.00 N ATOM 650 CD2 HIS A 45 -9.772 -4.052 1.678 1.00 0.00 C ATOM 651 CE1 HIS A 45 -10.475 -2.309 2.807 1.00 0.00 C ATOM 652 NE2 HIS A 45 -9.728 -3.395 2.884 1.00 0.00 N ATOM 0 H HIS A 45 -11.967 -6.093 -0.738 1.00 0.00 H new ATOM 0 HA HIS A 45 -13.075 -3.418 -0.104 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -10.313 -4.301 -1.010 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -10.856 -2.639 -1.126 1.00 0.00 H new ATOM 0 HD1 HIS A 45 -11.617 -1.510 1.257 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -9.263 -4.972 1.431 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -10.633 -1.593 3.600 1.00 0.00 H new ATOM 660 N ARG A 46 -13.240 -5.058 -2.762 1.00 0.00 N ATOM 661 CA ARG A 46 -13.680 -5.082 -4.151 1.00 0.00 C ATOM 662 C ARG A 46 -14.802 -4.074 -4.383 1.00 0.00 C ATOM 663 O ARG A 46 -15.775 -4.029 -3.632 1.00 0.00 O ATOM 664 CB ARG A 46 -14.153 -6.485 -4.534 1.00 0.00 C ATOM 665 CG ARG A 46 -13.965 -6.810 -6.007 1.00 0.00 C ATOM 666 CD ARG A 46 -12.646 -7.524 -6.256 1.00 0.00 C ATOM 667 NE ARG A 46 -12.506 -7.947 -7.647 1.00 0.00 N ATOM 668 CZ ARG A 46 -12.014 -7.169 -8.605 1.00 0.00 C ATOM 669 NH1 ARG A 46 -11.617 -5.936 -8.324 1.00 0.00 N ATOM 670 NH2 ARG A 46 -11.918 -7.625 -9.848 1.00 0.00 N ATOM 0 H ARG A 46 -13.248 -5.968 -2.301 1.00 0.00 H new ATOM 0 HA ARG A 46 -12.833 -4.808 -4.779 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -13.610 -7.218 -3.937 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -15.208 -6.585 -4.280 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -14.789 -7.435 -6.351 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -13.998 -5.890 -6.591 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -11.821 -6.862 -5.994 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -12.576 -8.395 -5.604 1.00 0.00 H new ATOM 0 HE ARG A 46 -12.802 -8.891 -7.896 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -11.689 -5.582 -7.370 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -11.240 -5.341 -9.062 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -12.222 -8.573 -10.068 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -11.540 -7.027 -10.583 1.00 0.00 H new ATOM 684 N GLY A 47 -14.658 -3.266 -5.430 1.00 0.00 N ATOM 685 CA GLY A 47 -15.666 -2.270 -5.742 1.00 0.00 C ATOM 686 C GLY A 47 -15.360 -0.922 -5.120 1.00 0.00 C ATOM 687 O GLY A 47 -15.778 0.116 -5.634 1.00 0.00 O ATOM 0 H GLY A 47 -13.862 -3.284 -6.067 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -15.740 -2.159 -6.824 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -16.637 -2.617 -5.390 1.00 0.00 H new ATOM 691 N HIS A 48 -14.631 -0.936 -4.009 1.00 0.00 N ATOM 692 CA HIS A 48 -14.271 0.295 -3.315 1.00 0.00 C ATOM 693 C HIS A 48 -13.379 1.171 -4.189 1.00 0.00 C ATOM 694 O HIS A 48 -12.681 0.675 -5.074 1.00 0.00 O ATOM 695 CB HIS A 48 -13.559 -0.025 -2.000 1.00 0.00 C ATOM 696 CG HIS A 48 -14.353 -0.910 -1.089 1.00 0.00 C ATOM 697 ND1 HIS A 48 -13.899 -1.319 0.147 1.00 0.00 N ATOM 698 CD2 HIS A 48 -15.579 -1.464 -1.240 1.00 0.00 C ATOM 699 CE1 HIS A 48 -14.811 -2.088 0.716 1.00 0.00 C ATOM 700 NE2 HIS A 48 -15.840 -2.191 -0.105 1.00 0.00 N ATOM 0 H HIS A 48 -14.278 -1.786 -3.570 1.00 0.00 H new ATOM 0 HA HIS A 48 -15.189 0.842 -3.099 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -12.606 -0.506 -2.220 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -13.334 0.907 -1.482 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -16.231 -1.354 -2.094 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -14.729 -2.553 1.687 1.00 0.00 H new ATOM 0 HE2 HIS A 48 -16.691 -2.724 0.075 1.00 0.00 H new ATOM 708 N HIS A 49 -13.407 2.476 -3.936 1.00 0.00 N ATOM 709 CA HIS A 49 -12.601 3.421 -4.701 1.00 0.00 C ATOM 710 C HIS A 49 -11.247 3.644 -4.034 1.00 0.00 C ATOM 711 O HIS A 49 -11.172 4.113 -2.898 1.00 0.00 O ATOM 712 CB HIS A 49 -13.338 4.753 -4.845 1.00 0.00 C ATOM 713 CG HIS A 49 -14.513 4.691 -5.772 1.00 0.00 C ATOM 714 ND1 HIS A 49 -15.817 4.812 -5.343 1.00 0.00 N ATOM 715 CD2 HIS A 49 -14.573 4.521 -7.113 1.00 0.00 C ATOM 716 CE1 HIS A 49 -16.630 4.718 -6.380 1.00 0.00 C ATOM 717 NE2 HIS A 49 -15.900 4.541 -7.467 1.00 0.00 N ATOM 0 H HIS A 49 -13.979 2.903 -3.207 1.00 0.00 H new ATOM 0 HA HIS A 49 -12.433 2.999 -5.692 1.00 0.00 H new ATOM 0 HB2 HIS A 49 -13.678 5.079 -3.862 1.00 0.00 H new ATOM 0 HB3 HIS A 49 -12.640 5.508 -5.207 1.00 0.00 H new ATOM 0 HD2 HIS A 49 -13.734 4.393 -7.781 1.00 0.00 H new ATOM 0 HE1 HIS A 49 -17.708 4.776 -6.345 1.00 0.00 H new ATOM 0 HE2 HIS A 49 -16.263 4.436 -8.415 1.00 0.00 H new ATOM 726 N THR A 50 -10.178 3.304 -4.748 1.00 0.00 N ATOM 727 CA THR A 50 -8.828 3.465 -4.225 1.00 0.00 C ATOM 728 C THR A 50 -8.083 4.576 -4.957 1.00 0.00 C ATOM 729 O THR A 50 -8.304 4.805 -6.147 1.00 0.00 O ATOM 730 CB THR A 50 -8.020 2.158 -4.342 1.00 0.00 C ATOM 731 OG1 THR A 50 -8.076 1.666 -5.685 1.00 0.00 O ATOM 732 CG2 THR A 50 -8.558 1.103 -3.387 1.00 0.00 C ATOM 0 H THR A 50 -10.222 2.915 -5.690 1.00 0.00 H new ATOM 0 HA THR A 50 -8.927 3.730 -3.172 1.00 0.00 H new ATOM 0 HB THR A 50 -6.984 2.371 -4.077 1.00 0.00 H new ATOM 0 HG1 THR A 50 -7.559 0.836 -5.751 1.00 0.00 H new ATOM 0 HG21 THR A 50 -7.972 0.189 -3.487 1.00 0.00 H new ATOM 0 HG22 THR A 50 -8.487 1.469 -2.363 1.00 0.00 H new ATOM 0 HG23 THR A 50 -9.601 0.894 -3.626 1.00 0.00 H new ATOM 740 N PHE A 51 -7.200 5.263 -4.240 1.00 0.00 N ATOM 741 CA PHE A 51 -6.423 6.351 -4.822 1.00 0.00 C ATOM 742 C PHE A 51 -4.940 6.192 -4.501 1.00 0.00 C ATOM 743 O PHE A 51 -4.557 5.754 -3.416 1.00 0.00 O ATOM 744 CB PHE A 51 -6.927 7.699 -4.305 1.00 0.00 C ATOM 745 CG PHE A 51 -8.403 7.902 -4.499 1.00 0.00 C ATOM 746 CD1 PHE A 51 -9.316 7.300 -3.649 1.00 0.00 C ATOM 747 CD2 PHE A 51 -8.876 8.695 -5.532 1.00 0.00 C ATOM 748 CE1 PHE A 51 -10.675 7.485 -3.825 1.00 0.00 C ATOM 749 CE2 PHE A 51 -10.234 8.884 -5.712 1.00 0.00 C ATOM 750 CZ PHE A 51 -11.134 8.278 -4.858 1.00 0.00 C ATOM 0 H PHE A 51 -7.005 5.086 -3.255 1.00 0.00 H new ATOM 0 HA PHE A 51 -6.548 6.315 -5.904 1.00 0.00 H new ATOM 0 HB2 PHE A 51 -6.693 7.782 -3.244 1.00 0.00 H new ATOM 0 HB3 PHE A 51 -6.388 8.499 -4.814 1.00 0.00 H new ATOM 0 HD1 PHE A 51 -8.962 6.679 -2.839 1.00 0.00 H new ATOM 0 HD2 PHE A 51 -8.177 9.171 -6.204 1.00 0.00 H new ATOM 0 HE1 PHE A 51 -11.377 7.010 -3.155 1.00 0.00 H new ATOM 0 HE2 PHE A 51 -10.590 9.505 -6.520 1.00 0.00 H new ATOM 0 HZ PHE A 51 -12.195 8.424 -4.998 1.00 0.00 H new ATOM 760 N PRO A 52 -4.084 6.556 -5.467 1.00 0.00 N ATOM 761 CA PRO A 52 -2.629 6.463 -5.312 1.00 0.00 C ATOM 762 C PRO A 52 -2.087 7.480 -4.313 1.00 0.00 C ATOM 763 O PRO A 52 -1.601 8.545 -4.696 1.00 0.00 O ATOM 764 CB PRO A 52 -2.102 6.761 -6.718 1.00 0.00 C ATOM 765 CG PRO A 52 -3.170 7.582 -7.356 1.00 0.00 C ATOM 766 CD PRO A 52 -4.470 7.086 -6.786 1.00 0.00 C ATOM 0 HA PRO A 52 -2.322 5.492 -4.924 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -1.156 7.302 -6.680 1.00 0.00 H new ATOM 0 HB3 PRO A 52 -1.922 5.842 -7.276 1.00 0.00 H new ATOM 0 HG2 PRO A 52 -3.029 8.641 -7.141 1.00 0.00 H new ATOM 0 HG3 PRO A 52 -3.152 7.471 -8.440 1.00 0.00 H new ATOM 0 HD2 PRO A 52 -5.202 7.888 -6.698 1.00 0.00 H new ATOM 0 HD3 PRO A 52 -4.916 6.315 -7.414 1.00 0.00 H new