USER MOD reduce.3.24.130724 H: found=0, std=0, add=365, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 366 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 25 GLN : amide:sc= 0 X(o=-0.84,f=-0.6) USER MOD Set 1.2: A 40 THR OG1 : rot 180:sc= -0.84 USER MOD Single : A 13 SER OG : rot 180:sc= 0.0584 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 ASN : amide:sc= -0.337 K(o=-0.34,f=-2.7!) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot -160:sc= -0.512 USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 46 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 47 SER OG : rot 180:sc= -0.363 USER MOD Single : A 48 CYS SG : rot 180:sc= -1.4 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 GLN : amide:sc= -0.543 K(o=-0.54,f=-4.5!) USER MOD Single : A 57 GLN : amide:sc= -0.233 K(o=-0.23,f=-2.1!) USER MOD Single : A 59 TYR OH : rot -143:sc= 0.654 USER MOD Single : A 60 MET CE :methyl -119:sc= -14.3! (180deg=-20.4!) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 ASN : amide:sc= -0.669 K(o=-0.67,f=-2.5!) USER MOD ----------------------------------------------------------------- ATOM 150 N PHE A 11 11.749 -4.366 -1.790 1.00 0.00 N ATOM 151 CA PHE A 11 10.413 -4.352 -2.451 1.00 0.00 C ATOM 152 C PHE A 11 9.713 -5.694 -2.234 1.00 0.00 C ATOM 153 O PHE A 11 10.343 -6.730 -2.166 1.00 0.00 O ATOM 154 CB PHE A 11 10.698 -4.131 -3.941 1.00 0.00 C ATOM 155 CG PHE A 11 10.107 -2.814 -4.383 1.00 0.00 C ATOM 156 CD1 PHE A 11 8.819 -2.447 -3.973 1.00 0.00 C ATOM 157 CD2 PHE A 11 10.847 -1.959 -5.208 1.00 0.00 C ATOM 158 CE1 PHE A 11 8.274 -1.226 -4.385 1.00 0.00 C ATOM 159 CE2 PHE A 11 10.303 -0.737 -5.622 1.00 0.00 C ATOM 160 CZ PHE A 11 9.015 -0.372 -5.210 1.00 0.00 C ATOM 0 HA PHE A 11 9.761 -3.577 -2.048 1.00 0.00 H new ATOM 0 HB2 PHE A 11 11.773 -4.136 -4.120 1.00 0.00 H new ATOM 0 HB3 PHE A 11 10.273 -4.946 -4.527 1.00 0.00 H new ATOM 0 HD1 PHE A 11 8.246 -3.107 -3.338 1.00 0.00 H new ATOM 0 HD2 PHE A 11 11.840 -2.242 -5.526 1.00 0.00 H new ATOM 0 HE1 PHE A 11 7.282 -0.943 -4.066 1.00 0.00 H new ATOM 0 HE2 PHE A 11 10.875 -0.077 -6.258 1.00 0.00 H new ATOM 0 HZ PHE A 11 8.593 0.570 -5.529 1.00 0.00 H new ATOM 170 N VAL A 12 8.414 -5.682 -2.121 1.00 0.00 N ATOM 171 CA VAL A 12 7.675 -6.959 -1.905 1.00 0.00 C ATOM 172 C VAL A 12 8.057 -7.986 -2.972 1.00 0.00 C ATOM 173 O VAL A 12 8.120 -7.678 -4.146 1.00 0.00 O ATOM 174 CB VAL A 12 6.194 -6.595 -2.033 1.00 0.00 C ATOM 175 CG1 VAL A 12 5.777 -5.721 -0.852 1.00 0.00 C ATOM 176 CG2 VAL A 12 5.959 -5.831 -3.342 1.00 0.00 C ATOM 0 H VAL A 12 7.832 -4.845 -2.169 1.00 0.00 H new ATOM 0 HA VAL A 12 7.908 -7.401 -0.936 1.00 0.00 H new ATOM 0 HB VAL A 12 5.600 -7.509 -2.037 1.00 0.00 H new ATOM 0 HG11 VAL A 12 4.722 -5.463 -0.945 1.00 0.00 H new ATOM 0 HG12 VAL A 12 5.937 -6.266 0.078 1.00 0.00 H new ATOM 0 HG13 VAL A 12 6.374 -4.809 -0.845 1.00 0.00 H new ATOM 0 HG21 VAL A 12 4.903 -5.574 -3.429 1.00 0.00 H new ATOM 0 HG22 VAL A 12 6.556 -4.919 -3.343 1.00 0.00 H new ATOM 0 HG23 VAL A 12 6.251 -6.456 -4.186 1.00 0.00 H new ATOM 186 N SER A 13 8.300 -9.204 -2.579 1.00 0.00 N ATOM 187 CA SER A 13 8.660 -10.244 -3.580 1.00 0.00 C ATOM 188 C SER A 13 7.520 -10.390 -4.592 1.00 0.00 C ATOM 189 O SER A 13 7.717 -10.834 -5.708 1.00 0.00 O ATOM 190 CB SER A 13 8.834 -11.533 -2.778 1.00 0.00 C ATOM 191 OG SER A 13 7.892 -11.554 -1.715 1.00 0.00 O ATOM 0 H SER A 13 8.265 -9.524 -1.611 1.00 0.00 H new ATOM 0 HA SER A 13 9.564 -9.996 -4.136 1.00 0.00 H new ATOM 0 HB2 SER A 13 8.690 -12.399 -3.424 1.00 0.00 H new ATOM 0 HB3 SER A 13 9.848 -11.595 -2.382 1.00 0.00 H new ATOM 0 HG SER A 13 7.999 -12.380 -1.199 1.00 0.00 H new ATOM 197 N LYS A 14 6.328 -10.014 -4.210 1.00 0.00 N ATOM 198 CA LYS A 14 5.177 -10.123 -5.147 1.00 0.00 C ATOM 199 C LYS A 14 4.030 -9.223 -4.684 1.00 0.00 C ATOM 200 O LYS A 14 4.225 -8.284 -3.939 1.00 0.00 O ATOM 201 CB LYS A 14 4.764 -11.594 -5.101 1.00 0.00 C ATOM 202 CG LYS A 14 4.308 -11.955 -3.685 1.00 0.00 C ATOM 203 CD LYS A 14 3.703 -13.360 -3.686 1.00 0.00 C ATOM 204 CE LYS A 14 2.281 -13.305 -3.121 1.00 0.00 C ATOM 205 NZ LYS A 14 2.441 -13.502 -1.654 1.00 0.00 N ATOM 0 H LYS A 14 6.104 -9.636 -3.289 1.00 0.00 H new ATOM 0 HA LYS A 14 5.436 -9.807 -6.158 1.00 0.00 H new ATOM 0 HB2 LYS A 14 3.958 -11.778 -5.812 1.00 0.00 H new ATOM 0 HB3 LYS A 14 5.601 -12.227 -5.397 1.00 0.00 H new ATOM 0 HG2 LYS A 14 5.153 -11.912 -2.997 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.573 -11.231 -3.333 1.00 0.00 H new ATOM 0 HD2 LYS A 14 3.687 -13.760 -4.700 1.00 0.00 H new ATOM 0 HD3 LYS A 14 4.318 -14.032 -3.087 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.806 -12.349 -3.341 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.653 -14.082 -3.557 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.507 -13.477 -1.196 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.890 -14.423 -1.474 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.038 -12.744 -1.265 1.00 0.00 H new ATOM 219 N ARG A 15 2.834 -9.499 -5.126 1.00 0.00 N ATOM 220 CA ARG A 15 1.676 -8.655 -4.718 1.00 0.00 C ATOM 221 C ARG A 15 1.163 -9.075 -3.336 1.00 0.00 C ATOM 222 O ARG A 15 1.914 -9.540 -2.501 1.00 0.00 O ATOM 223 CB ARG A 15 0.615 -8.894 -5.793 1.00 0.00 C ATOM 224 CG ARG A 15 0.183 -10.359 -5.768 1.00 0.00 C ATOM 225 CD ARG A 15 0.615 -11.036 -7.067 1.00 0.00 C ATOM 226 NE ARG A 15 0.301 -12.479 -6.874 1.00 0.00 N ATOM 227 CZ ARG A 15 1.066 -13.391 -7.408 1.00 0.00 C ATOM 228 NH1 ARG A 15 1.449 -13.277 -8.650 1.00 0.00 N ATOM 229 NH2 ARG A 15 1.451 -14.418 -6.699 1.00 0.00 N ATOM 0 H ARG A 15 2.609 -10.272 -5.752 1.00 0.00 H new ATOM 0 HA ARG A 15 1.942 -7.601 -4.638 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -0.245 -8.247 -5.620 1.00 0.00 H new ATOM 0 HB3 ARG A 15 1.013 -8.638 -6.775 1.00 0.00 H new ATOM 0 HG2 ARG A 15 0.630 -10.867 -4.914 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -0.898 -10.429 -5.650 1.00 0.00 H new ATOM 0 HD2 ARG A 15 0.078 -10.627 -7.923 1.00 0.00 H new ATOM 0 HD3 ARG A 15 1.678 -10.885 -7.256 1.00 0.00 H new ATOM 0 HE ARG A 15 -0.513 -12.754 -6.324 1.00 0.00 H new ATOM 0 HH11 ARG A 15 1.150 -12.474 -9.204 1.00 0.00 H new ATOM 0 HH12 ARG A 15 2.047 -13.990 -9.067 1.00 0.00 H new ATOM 0 HH21 ARG A 15 1.154 -14.507 -5.727 1.00 0.00 H new ATOM 0 HH22 ARG A 15 2.049 -15.131 -7.117 1.00 0.00 H new ATOM 243 N ILE A 16 -0.105 -8.899 -3.086 1.00 0.00 N ATOM 244 CA ILE A 16 -0.667 -9.268 -1.747 1.00 0.00 C ATOM 245 C ILE A 16 -2.119 -9.736 -1.911 1.00 0.00 C ATOM 246 O ILE A 16 -2.778 -9.350 -2.846 1.00 0.00 O ATOM 247 CB ILE A 16 -0.636 -7.971 -0.903 1.00 0.00 C ATOM 248 CG1 ILE A 16 0.556 -7.076 -1.299 1.00 0.00 C ATOM 249 CG2 ILE A 16 -0.526 -8.336 0.574 1.00 0.00 C ATOM 250 CD1 ILE A 16 0.613 -5.835 -0.403 1.00 0.00 C ATOM 0 H ILE A 16 -0.780 -8.516 -3.748 1.00 0.00 H new ATOM 0 HA ILE A 16 -0.099 -10.071 -1.278 1.00 0.00 H new ATOM 0 HB ILE A 16 -1.556 -7.417 -1.088 1.00 0.00 H new ATOM 0 HG12 ILE A 16 1.486 -7.638 -1.212 1.00 0.00 H new ATOM 0 HG13 ILE A 16 0.462 -6.775 -2.342 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -0.504 -7.426 1.173 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -1.385 -8.941 0.864 1.00 0.00 H new ATOM 0 HG23 ILE A 16 0.390 -8.903 0.741 1.00 0.00 H new ATOM 0 HD11 ILE A 16 1.460 -5.214 -0.695 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -0.310 -5.265 -0.512 1.00 0.00 H new ATOM 0 HD13 ILE A 16 0.730 -6.142 0.636 1.00 0.00 H new ATOM 262 N PRO A 17 -2.591 -10.536 -0.991 1.00 0.00 N ATOM 263 CA PRO A 17 -3.988 -11.000 -1.062 1.00 0.00 C ATOM 264 C PRO A 17 -4.904 -9.936 -0.448 1.00 0.00 C ATOM 265 O PRO A 17 -4.859 -9.676 0.735 1.00 0.00 O ATOM 266 CB PRO A 17 -3.983 -12.283 -0.242 1.00 0.00 C ATOM 267 CG PRO A 17 -2.829 -12.154 0.699 1.00 0.00 C ATOM 268 CD PRO A 17 -1.896 -11.086 0.172 1.00 0.00 C ATOM 0 HA PRO A 17 -4.351 -11.171 -2.076 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -4.920 -12.405 0.301 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -3.870 -13.157 -0.883 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -3.181 -11.891 1.696 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -2.304 -13.105 0.787 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -1.708 -10.318 0.922 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -0.929 -11.505 -0.105 1.00 0.00 H new ATOM 276 N GLU A 18 -5.715 -9.300 -1.256 1.00 0.00 N ATOM 277 CA GLU A 18 -6.622 -8.224 -0.741 1.00 0.00 C ATOM 278 C GLU A 18 -7.298 -8.635 0.572 1.00 0.00 C ATOM 279 O GLU A 18 -7.608 -7.804 1.404 1.00 0.00 O ATOM 280 CB GLU A 18 -7.669 -8.037 -1.840 1.00 0.00 C ATOM 281 CG GLU A 18 -8.074 -6.563 -1.915 1.00 0.00 C ATOM 282 CD GLU A 18 -7.357 -5.897 -3.090 1.00 0.00 C ATOM 283 OE1 GLU A 18 -7.779 -6.110 -4.216 1.00 0.00 O ATOM 284 OE2 GLU A 18 -6.397 -5.184 -2.846 1.00 0.00 O ATOM 0 H GLU A 18 -5.789 -9.480 -2.257 1.00 0.00 H new ATOM 0 HA GLU A 18 -6.071 -7.309 -0.523 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -7.267 -8.364 -2.799 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -8.543 -8.655 -1.633 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -9.154 -6.477 -2.038 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -7.818 -6.057 -0.984 1.00 0.00 H new ATOM 291 N ASN A 19 -7.530 -9.901 0.768 1.00 0.00 N ATOM 292 CA ASN A 19 -8.186 -10.347 2.031 1.00 0.00 C ATOM 293 C ASN A 19 -7.261 -10.115 3.234 1.00 0.00 C ATOM 294 O ASN A 19 -7.663 -10.264 4.371 1.00 0.00 O ATOM 295 CB ASN A 19 -8.446 -11.841 1.837 1.00 0.00 C ATOM 296 CG ASN A 19 -9.951 -12.092 1.720 1.00 0.00 C ATOM 297 OD1 ASN A 19 -10.749 -11.279 2.145 1.00 0.00 O ATOM 298 ND2 ASN A 19 -10.375 -13.191 1.160 1.00 0.00 N ATOM 0 H ASN A 19 -7.295 -10.646 0.112 1.00 0.00 H new ATOM 0 HA ASN A 19 -9.103 -9.793 2.231 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -7.938 -12.195 0.940 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -8.038 -12.403 2.677 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -11.376 -13.369 1.079 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -9.705 -13.873 0.803 1.00 0.00 H new ATOM 305 N ARG A 20 -6.023 -9.769 2.997 1.00 0.00 N ATOM 306 CA ARG A 20 -5.081 -9.548 4.124 1.00 0.00 C ATOM 307 C ARG A 20 -4.647 -8.082 4.200 1.00 0.00 C ATOM 308 O ARG A 20 -4.374 -7.564 5.263 1.00 0.00 O ATOM 309 CB ARG A 20 -3.890 -10.440 3.795 1.00 0.00 C ATOM 310 CG ARG A 20 -4.331 -11.904 3.825 1.00 0.00 C ATOM 311 CD ARG A 20 -3.137 -12.794 4.171 1.00 0.00 C ATOM 312 NE ARG A 20 -3.722 -14.144 4.411 1.00 0.00 N ATOM 313 CZ ARG A 20 -3.300 -14.869 5.410 1.00 0.00 C ATOM 314 NH1 ARG A 20 -2.024 -14.950 5.666 1.00 0.00 N ATOM 315 NH2 ARG A 20 -4.157 -15.512 6.154 1.00 0.00 N ATOM 0 H ARG A 20 -5.626 -9.631 2.068 1.00 0.00 H new ATOM 0 HA ARG A 20 -5.531 -9.781 5.089 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -3.493 -10.188 2.812 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -3.088 -10.275 4.514 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -5.124 -12.040 4.561 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -4.742 -12.190 2.857 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -2.412 -12.816 3.357 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -2.614 -12.427 5.054 1.00 0.00 H new ATOM 0 HE ARG A 20 -4.452 -14.501 3.794 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -1.354 -14.446 5.085 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -1.696 -15.517 6.448 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -5.155 -15.447 5.954 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -3.829 -16.079 6.936 1.00 0.00 H new ATOM 329 N VAL A 21 -4.572 -7.408 3.088 1.00 0.00 N ATOM 330 CA VAL A 21 -4.142 -5.977 3.117 1.00 0.00 C ATOM 331 C VAL A 21 -5.216 -5.109 3.773 1.00 0.00 C ATOM 332 O VAL A 21 -6.390 -5.420 3.728 1.00 0.00 O ATOM 333 CB VAL A 21 -3.960 -5.571 1.655 1.00 0.00 C ATOM 334 CG1 VAL A 21 -3.368 -4.161 1.596 1.00 0.00 C ATOM 335 CG2 VAL A 21 -3.011 -6.549 0.963 1.00 0.00 C ATOM 0 H VAL A 21 -4.788 -7.780 2.163 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.226 -5.846 3.692 1.00 0.00 H new ATOM 0 HB VAL A 21 -4.925 -5.588 1.149 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -3.236 -3.865 0.555 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -4.044 -3.462 2.089 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -2.403 -4.150 2.102 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -2.884 -6.256 -0.079 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -2.044 -6.534 1.465 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -3.428 -7.555 1.009 1.00 0.00 H new ATOM 345 N VAL A 22 -4.827 -4.021 4.381 1.00 0.00 N ATOM 346 CA VAL A 22 -5.827 -3.141 5.033 1.00 0.00 C ATOM 347 C VAL A 22 -5.733 -1.720 4.487 1.00 0.00 C ATOM 348 O VAL A 22 -6.728 -1.048 4.301 1.00 0.00 O ATOM 349 CB VAL A 22 -5.473 -3.150 6.519 1.00 0.00 C ATOM 350 CG1 VAL A 22 -5.745 -4.529 7.100 1.00 0.00 C ATOM 351 CG2 VAL A 22 -3.994 -2.804 6.727 1.00 0.00 C ATOM 0 H VAL A 22 -3.859 -3.707 4.452 1.00 0.00 H new ATOM 0 HA VAL A 22 -6.843 -3.490 4.849 1.00 0.00 H new ATOM 0 HB VAL A 22 -6.086 -2.403 7.023 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -5.492 -4.534 8.160 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -6.800 -4.774 6.978 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -5.138 -5.270 6.579 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -3.764 -2.816 7.792 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -3.373 -3.538 6.213 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -3.792 -1.812 6.324 1.00 0.00 H new ATOM 361 N SER A 23 -4.546 -1.247 4.252 1.00 0.00 N ATOM 362 CA SER A 23 -4.390 0.142 3.743 1.00 0.00 C ATOM 363 C SER A 23 -2.929 0.410 3.392 1.00 0.00 C ATOM 364 O SER A 23 -2.027 -0.115 4.014 1.00 0.00 O ATOM 365 CB SER A 23 -4.833 1.014 4.909 1.00 0.00 C ATOM 366 OG SER A 23 -4.455 2.362 4.665 1.00 0.00 O ATOM 0 H SER A 23 -3.676 -1.761 4.390 1.00 0.00 H new ATOM 0 HA SER A 23 -4.968 0.333 2.839 1.00 0.00 H new ATOM 0 HB2 SER A 23 -5.913 0.946 5.038 1.00 0.00 H new ATOM 0 HB3 SER A 23 -4.379 0.660 5.834 1.00 0.00 H new ATOM 0 HG SER A 23 -4.742 2.923 5.415 1.00 0.00 H new ATOM 372 N TYR A 24 -2.685 1.204 2.389 1.00 0.00 N ATOM 373 CA TYR A 24 -1.285 1.475 1.996 1.00 0.00 C ATOM 374 C TYR A 24 -0.816 2.864 2.456 1.00 0.00 C ATOM 375 O TYR A 24 -1.565 3.821 2.457 1.00 0.00 O ATOM 376 CB TYR A 24 -1.307 1.408 0.467 1.00 0.00 C ATOM 377 CG TYR A 24 -2.045 2.609 -0.090 1.00 0.00 C ATOM 378 CD1 TYR A 24 -1.368 3.823 -0.280 1.00 0.00 C ATOM 379 CD2 TYR A 24 -3.402 2.509 -0.408 1.00 0.00 C ATOM 380 CE1 TYR A 24 -2.052 4.934 -0.788 1.00 0.00 C ATOM 381 CE2 TYR A 24 -4.086 3.620 -0.917 1.00 0.00 C ATOM 382 CZ TYR A 24 -3.412 4.832 -1.106 1.00 0.00 C ATOM 383 OH TYR A 24 -4.086 5.930 -1.609 1.00 0.00 O ATOM 0 H TYR A 24 -3.396 1.674 1.828 1.00 0.00 H new ATOM 0 HA TYR A 24 -0.596 0.764 2.452 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -0.288 1.385 0.080 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -1.793 0.488 0.141 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -0.319 3.901 -0.034 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -3.923 1.575 -0.261 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -1.531 5.869 -0.934 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -5.134 3.541 -1.164 1.00 0.00 H new ATOM 0 HH TYR A 24 -5.021 5.691 -1.778 1.00 0.00 H new ATOM 393 N GLN A 25 0.436 2.978 2.793 1.00 0.00 N ATOM 394 CA GLN A 25 0.998 4.294 3.195 1.00 0.00 C ATOM 395 C GLN A 25 1.856 4.795 2.035 1.00 0.00 C ATOM 396 O GLN A 25 2.973 4.355 1.842 1.00 0.00 O ATOM 397 CB GLN A 25 1.850 4.006 4.431 1.00 0.00 C ATOM 398 CG GLN A 25 0.938 3.833 5.648 1.00 0.00 C ATOM 399 CD GLN A 25 1.653 2.996 6.709 1.00 0.00 C ATOM 400 OE1 GLN A 25 2.231 3.529 7.635 1.00 0.00 O ATOM 401 NE2 GLN A 25 1.638 1.694 6.615 1.00 0.00 N ATOM 0 H GLN A 25 1.102 2.205 2.807 1.00 0.00 H new ATOM 0 HA GLN A 25 0.246 5.051 3.420 1.00 0.00 H new ATOM 0 HB2 GLN A 25 2.443 3.104 4.276 1.00 0.00 H new ATOM 0 HB3 GLN A 25 2.551 4.823 4.601 1.00 0.00 H new ATOM 0 HG2 GLN A 25 0.672 4.808 6.057 1.00 0.00 H new ATOM 0 HG3 GLN A 25 0.008 3.347 5.352 1.00 0.00 H new ATOM 0 HE21 GLN A 25 1.153 1.244 5.838 1.00 0.00 H new ATOM 0 HE22 GLN A 25 2.111 1.126 7.318 1.00 0.00 H new ATOM 410 N LEU A 26 1.328 5.667 1.226 1.00 0.00 N ATOM 411 CA LEU A 26 2.099 6.148 0.044 1.00 0.00 C ATOM 412 C LEU A 26 3.333 6.953 0.449 1.00 0.00 C ATOM 413 O LEU A 26 3.385 7.563 1.498 1.00 0.00 O ATOM 414 CB LEU A 26 1.122 7.021 -0.743 1.00 0.00 C ATOM 415 CG LEU A 26 0.747 6.313 -2.050 1.00 0.00 C ATOM 416 CD1 LEU A 26 -0.199 7.204 -2.856 1.00 0.00 C ATOM 417 CD2 LEU A 26 2.014 6.044 -2.868 1.00 0.00 C ATOM 0 H LEU A 26 0.396 6.069 1.330 1.00 0.00 H new ATOM 0 HA LEU A 26 2.476 5.310 -0.543 1.00 0.00 H new ATOM 0 HB2 LEU A 26 0.228 7.211 -0.150 1.00 0.00 H new ATOM 0 HB3 LEU A 26 1.574 7.989 -0.958 1.00 0.00 H new ATOM 0 HG LEU A 26 0.254 5.368 -1.823 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.467 6.703 -3.786 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.101 7.397 -2.275 1.00 0.00 H new ATOM 0 HD13 LEU A 26 0.296 8.149 -3.083 1.00 0.00 H new ATOM 0 HD21 LEU A 26 1.747 5.541 -3.797 1.00 0.00 H new ATOM 0 HD22 LEU A 26 2.507 6.989 -3.096 1.00 0.00 H new ATOM 0 HD23 LEU A 26 2.690 5.411 -2.294 1.00 0.00 H new ATOM 429 N SER A 27 4.325 6.956 -0.400 1.00 0.00 N ATOM 430 CA SER A 27 5.570 7.716 -0.116 1.00 0.00 C ATOM 431 C SER A 27 6.076 8.360 -1.412 1.00 0.00 C ATOM 432 O SER A 27 5.351 8.469 -2.380 1.00 0.00 O ATOM 433 CB SER A 27 6.565 6.676 0.402 1.00 0.00 C ATOM 434 OG SER A 27 6.229 6.335 1.741 1.00 0.00 O ATOM 0 H SER A 27 4.323 6.457 -1.289 1.00 0.00 H new ATOM 0 HA SER A 27 5.422 8.517 0.609 1.00 0.00 H new ATOM 0 HB2 SER A 27 6.542 5.787 -0.229 1.00 0.00 H new ATOM 0 HB3 SER A 27 7.580 7.072 0.358 1.00 0.00 H new ATOM 0 HG SER A 27 7.007 5.934 2.182 1.00 0.00 H new ATOM 561 N GLY A 36 7.929 4.298 -3.915 1.00 0.00 N ATOM 562 CA GLY A 36 6.848 3.292 -4.120 1.00 0.00 C ATOM 563 C GLY A 36 5.807 3.442 -3.010 1.00 0.00 C ATOM 564 O GLY A 36 5.838 4.393 -2.255 1.00 0.00 O ATOM 0 HA2 GLY A 36 6.381 3.435 -5.095 1.00 0.00 H new ATOM 0 HA3 GLY A 36 7.265 2.285 -4.111 1.00 0.00 H new ATOM 568 N VAL A 37 4.887 2.521 -2.894 1.00 0.00 N ATOM 569 CA VAL A 37 3.865 2.649 -1.815 1.00 0.00 C ATOM 570 C VAL A 37 4.150 1.632 -0.710 1.00 0.00 C ATOM 571 O VAL A 37 4.985 0.764 -0.854 1.00 0.00 O ATOM 572 CB VAL A 37 2.523 2.348 -2.481 1.00 0.00 C ATOM 573 CG1 VAL A 37 1.393 2.666 -1.501 1.00 0.00 C ATOM 574 CG2 VAL A 37 2.359 3.209 -3.734 1.00 0.00 C ATOM 0 H VAL A 37 4.799 1.698 -3.490 1.00 0.00 H new ATOM 0 HA VAL A 37 3.872 3.639 -1.359 1.00 0.00 H new ATOM 0 HB VAL A 37 2.488 1.295 -2.761 1.00 0.00 H new ATOM 0 HG11 VAL A 37 0.433 2.453 -1.971 1.00 0.00 H new ATOM 0 HG12 VAL A 37 1.503 2.052 -0.607 1.00 0.00 H new ATOM 0 HG13 VAL A 37 1.436 3.720 -1.225 1.00 0.00 H new ATOM 0 HG21 VAL A 37 1.400 2.989 -4.204 1.00 0.00 H new ATOM 0 HG22 VAL A 37 2.395 4.263 -3.458 1.00 0.00 H new ATOM 0 HG23 VAL A 37 3.165 2.989 -4.434 1.00 0.00 H new ATOM 584 N ILE A 38 3.466 1.734 0.393 1.00 0.00 N ATOM 585 CA ILE A 38 3.699 0.770 1.504 1.00 0.00 C ATOM 586 C ILE A 38 2.381 0.103 1.891 1.00 0.00 C ATOM 587 O ILE A 38 1.477 0.752 2.356 1.00 0.00 O ATOM 588 CB ILE A 38 4.230 1.626 2.657 1.00 0.00 C ATOM 589 CG1 ILE A 38 5.625 2.147 2.300 1.00 0.00 C ATOM 590 CG2 ILE A 38 4.312 0.779 3.930 1.00 0.00 C ATOM 591 CD1 ILE A 38 5.509 3.528 1.641 1.00 0.00 C ATOM 0 H ILE A 38 2.755 2.443 0.574 1.00 0.00 H new ATOM 0 HA ILE A 38 4.394 -0.025 1.235 1.00 0.00 H new ATOM 0 HB ILE A 38 3.557 2.467 2.826 1.00 0.00 H new ATOM 0 HG12 ILE A 38 6.240 2.212 3.198 1.00 0.00 H new ATOM 0 HG13 ILE A 38 6.121 1.451 1.624 1.00 0.00 H new ATOM 0 HG21 ILE A 38 4.690 1.390 4.750 1.00 0.00 H new ATOM 0 HG22 ILE A 38 3.320 0.406 4.183 1.00 0.00 H new ATOM 0 HG23 ILE A 38 4.985 -0.063 3.764 1.00 0.00 H new ATOM 0 HD11 ILE A 38 6.504 3.895 1.388 1.00 0.00 H new ATOM 0 HD12 ILE A 38 4.910 3.449 0.734 1.00 0.00 H new ATOM 0 HD13 ILE A 38 5.031 4.222 2.332 1.00 0.00 H new ATOM 603 N PHE A 39 2.257 -1.184 1.714 1.00 0.00 N ATOM 604 CA PHE A 39 0.972 -1.843 2.088 1.00 0.00 C ATOM 605 C PHE A 39 1.134 -2.665 3.360 1.00 0.00 C ATOM 606 O PHE A 39 2.001 -3.509 3.467 1.00 0.00 O ATOM 607 CB PHE A 39 0.605 -2.746 0.914 1.00 0.00 C ATOM 608 CG PHE A 39 -0.027 -1.914 -0.169 1.00 0.00 C ATOM 609 CD1 PHE A 39 0.740 -0.970 -0.859 1.00 0.00 C ATOM 610 CD2 PHE A 39 -1.382 -2.077 -0.480 1.00 0.00 C ATOM 611 CE1 PHE A 39 0.155 -0.192 -1.858 1.00 0.00 C ATOM 612 CE2 PHE A 39 -1.968 -1.297 -1.482 1.00 0.00 C ATOM 613 CZ PHE A 39 -1.198 -0.354 -2.172 1.00 0.00 C ATOM 0 H PHE A 39 2.976 -1.800 1.333 1.00 0.00 H new ATOM 0 HA PHE A 39 0.194 -1.105 2.286 1.00 0.00 H new ATOM 0 HB2 PHE A 39 1.495 -3.247 0.532 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -0.084 -3.525 1.240 1.00 0.00 H new ATOM 0 HD1 PHE A 39 1.785 -0.843 -0.618 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -1.975 -2.805 0.054 1.00 0.00 H new ATOM 0 HE1 PHE A 39 0.748 0.537 -2.390 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -3.013 -1.422 -1.723 1.00 0.00 H new ATOM 0 HZ PHE A 39 -1.649 0.249 -2.947 1.00 0.00 H new ATOM 623 N THR A 40 0.293 -2.428 4.323 1.00 0.00 N ATOM 624 CA THR A 40 0.376 -3.194 5.588 1.00 0.00 C ATOM 625 C THR A 40 -0.656 -4.323 5.573 1.00 0.00 C ATOM 626 O THR A 40 -1.728 -4.190 5.019 1.00 0.00 O ATOM 627 CB THR A 40 0.049 -2.181 6.688 1.00 0.00 C ATOM 628 OG1 THR A 40 1.114 -1.244 6.797 1.00 0.00 O ATOM 629 CG2 THR A 40 -0.134 -2.906 8.024 1.00 0.00 C ATOM 0 H THR A 40 -0.452 -1.732 4.286 1.00 0.00 H new ATOM 0 HA THR A 40 1.354 -3.651 5.738 1.00 0.00 H new ATOM 0 HB THR A 40 -0.874 -1.659 6.435 1.00 0.00 H new ATOM 0 HG1 THR A 40 0.906 -0.593 7.500 1.00 0.00 H new ATOM 0 HG21 THR A 40 -0.367 -2.180 8.803 1.00 0.00 H new ATOM 0 HG22 THR A 40 -0.951 -3.623 7.940 1.00 0.00 H new ATOM 0 HG23 THR A 40 0.785 -3.432 8.281 1.00 0.00 H new ATOM 637 N THR A 41 -0.339 -5.426 6.182 1.00 0.00 N ATOM 638 CA THR A 41 -1.299 -6.555 6.215 1.00 0.00 C ATOM 639 C THR A 41 -2.097 -6.524 7.523 1.00 0.00 C ATOM 640 O THR A 41 -1.615 -6.072 8.542 1.00 0.00 O ATOM 641 CB THR A 41 -0.435 -7.813 6.154 1.00 0.00 C ATOM 642 OG1 THR A 41 0.689 -7.573 5.316 1.00 0.00 O ATOM 643 CG2 THR A 41 -1.256 -8.972 5.591 1.00 0.00 C ATOM 0 H THR A 41 0.546 -5.594 6.660 1.00 0.00 H new ATOM 0 HA THR A 41 -2.016 -6.512 5.395 1.00 0.00 H new ATOM 0 HB THR A 41 -0.093 -8.069 7.157 1.00 0.00 H new ATOM 0 HG1 THR A 41 1.246 -8.379 5.277 1.00 0.00 H new ATOM 0 HG21 THR A 41 -0.638 -9.869 5.548 1.00 0.00 H new ATOM 0 HG22 THR A 41 -2.116 -9.155 6.235 1.00 0.00 H new ATOM 0 HG23 THR A 41 -1.600 -8.720 4.588 1.00 0.00 H new ATOM 651 N LYS A 42 -3.308 -7.006 7.505 1.00 0.00 N ATOM 652 CA LYS A 42 -4.123 -7.009 8.751 1.00 0.00 C ATOM 653 C LYS A 42 -3.411 -7.828 9.827 1.00 0.00 C ATOM 654 O LYS A 42 -3.616 -7.633 11.009 1.00 0.00 O ATOM 655 CB LYS A 42 -5.447 -7.666 8.359 1.00 0.00 C ATOM 656 CG LYS A 42 -5.190 -9.096 7.884 1.00 0.00 C ATOM 657 CD LYS A 42 -6.516 -9.855 7.800 1.00 0.00 C ATOM 658 CE LYS A 42 -6.312 -11.294 8.279 1.00 0.00 C ATOM 659 NZ LYS A 42 -7.229 -12.113 7.438 1.00 0.00 N ATOM 0 H LYS A 42 -3.768 -7.397 6.683 1.00 0.00 H new ATOM 0 HA LYS A 42 -4.276 -6.008 9.155 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -6.128 -7.672 9.210 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -5.930 -7.091 7.569 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -4.704 -9.084 6.909 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -4.513 -9.602 8.572 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -7.270 -9.360 8.412 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -6.885 -9.851 6.774 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -5.276 -11.608 8.155 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -6.551 -11.395 9.338 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -7.146 -13.114 7.708 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -8.209 -11.796 7.582 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -6.973 -12.002 6.436 1.00 0.00 H new ATOM 673 N LYS A 43 -2.568 -8.740 9.425 1.00 0.00 N ATOM 674 CA LYS A 43 -1.833 -9.572 10.420 1.00 0.00 C ATOM 675 C LYS A 43 -0.975 -8.675 11.316 1.00 0.00 C ATOM 676 O LYS A 43 -0.672 -9.014 12.442 1.00 0.00 O ATOM 677 CB LYS A 43 -0.949 -10.498 9.584 1.00 0.00 C ATOM 678 CG LYS A 43 -1.080 -11.931 10.100 1.00 0.00 C ATOM 679 CD LYS A 43 0.251 -12.381 10.703 1.00 0.00 C ATOM 680 CE LYS A 43 1.020 -13.220 9.680 1.00 0.00 C ATOM 681 NZ LYS A 43 2.440 -13.165 10.127 1.00 0.00 N ATOM 0 H LYS A 43 -2.356 -8.945 8.449 1.00 0.00 H new ATOM 0 HA LYS A 43 -2.503 -10.131 11.073 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -1.243 -10.450 8.535 1.00 0.00 H new ATOM 0 HB3 LYS A 43 0.090 -10.174 9.639 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -1.869 -11.988 10.850 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -1.366 -12.597 9.286 1.00 0.00 H new ATOM 0 HD2 LYS A 43 0.842 -11.513 10.994 1.00 0.00 H new ATOM 0 HD3 LYS A 43 0.074 -12.964 11.607 1.00 0.00 H new ATOM 0 HE2 LYS A 43 0.653 -14.246 9.655 1.00 0.00 H new ATOM 0 HE3 LYS A 43 0.907 -12.817 8.674 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 3.031 -13.718 9.474 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 2.764 -12.177 10.134 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 2.518 -13.562 11.085 1.00 0.00 H new ATOM 695 N GLY A 44 -0.587 -7.531 10.824 1.00 0.00 N ATOM 696 CA GLY A 44 0.246 -6.612 11.643 1.00 0.00 C ATOM 697 C GLY A 44 1.631 -6.465 11.011 1.00 0.00 C ATOM 698 O GLY A 44 2.606 -6.207 11.689 1.00 0.00 O ATOM 0 H GLY A 44 -0.812 -7.194 9.888 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -0.236 -5.637 11.715 1.00 0.00 H new ATOM 0 HA3 GLY A 44 0.339 -6.998 12.658 1.00 0.00 H new ATOM 702 N GLN A 45 1.730 -6.624 9.719 1.00 0.00 N ATOM 703 CA GLN A 45 3.060 -6.489 9.054 1.00 0.00 C ATOM 704 C GLN A 45 3.135 -5.174 8.271 1.00 0.00 C ATOM 705 O GLN A 45 2.277 -4.321 8.387 1.00 0.00 O ATOM 706 CB GLN A 45 3.158 -7.686 8.110 1.00 0.00 C ATOM 707 CG GLN A 45 4.587 -8.230 8.124 1.00 0.00 C ATOM 708 CD GLN A 45 4.611 -9.586 8.832 1.00 0.00 C ATOM 709 OE1 GLN A 45 4.201 -9.698 9.971 1.00 0.00 O ATOM 710 NE2 GLN A 45 5.078 -10.630 8.202 1.00 0.00 N ATOM 0 H GLN A 45 0.952 -6.841 9.096 1.00 0.00 H new ATOM 0 HA GLN A 45 3.879 -6.472 9.774 1.00 0.00 H new ATOM 0 HB2 GLN A 45 2.458 -8.463 8.417 1.00 0.00 H new ATOM 0 HB3 GLN A 45 2.880 -7.389 7.099 1.00 0.00 H new ATOM 0 HG2 GLN A 45 4.958 -8.334 7.104 1.00 0.00 H new ATOM 0 HG3 GLN A 45 5.249 -7.530 8.634 1.00 0.00 H new ATOM 0 HE21 GLN A 45 5.422 -10.537 7.246 1.00 0.00 H new ATOM 0 HE22 GLN A 45 5.099 -11.538 8.666 1.00 0.00 H new ATOM 719 N GLN A 46 4.156 -5.006 7.474 1.00 0.00 N ATOM 720 CA GLN A 46 4.291 -3.751 6.682 1.00 0.00 C ATOM 721 C GLN A 46 5.249 -3.979 5.511 1.00 0.00 C ATOM 722 O GLN A 46 6.448 -4.062 5.685 1.00 0.00 O ATOM 723 CB GLN A 46 4.871 -2.727 7.660 1.00 0.00 C ATOM 724 CG GLN A 46 3.853 -1.609 7.892 1.00 0.00 C ATOM 725 CD GLN A 46 4.252 -0.804 9.129 1.00 0.00 C ATOM 726 OE1 GLN A 46 4.985 0.162 9.030 1.00 0.00 O ATOM 727 NE2 GLN A 46 3.799 -1.160 10.300 1.00 0.00 N ATOM 0 H GLN A 46 4.904 -5.686 7.338 1.00 0.00 H new ATOM 0 HA GLN A 46 3.342 -3.417 6.262 1.00 0.00 H new ATOM 0 HB2 GLN A 46 5.118 -3.210 8.605 1.00 0.00 H new ATOM 0 HB3 GLN A 46 5.798 -2.313 7.262 1.00 0.00 H new ATOM 0 HG2 GLN A 46 3.808 -0.957 7.020 1.00 0.00 H new ATOM 0 HG3 GLN A 46 2.857 -2.032 8.026 1.00 0.00 H new ATOM 0 HE21 GLN A 46 3.184 -1.970 10.384 1.00 0.00 H new ATOM 0 HE22 GLN A 46 4.060 -0.629 11.131 1.00 0.00 H new ATOM 736 N SER A 47 4.731 -4.087 4.319 1.00 0.00 N ATOM 737 CA SER A 47 5.616 -4.316 3.141 1.00 0.00 C ATOM 738 C SER A 47 5.533 -3.132 2.173 1.00 0.00 C ATOM 739 O SER A 47 4.592 -2.364 2.196 1.00 0.00 O ATOM 740 CB SER A 47 5.075 -5.583 2.482 1.00 0.00 C ATOM 741 OG SER A 47 6.110 -6.555 2.414 1.00 0.00 O ATOM 0 H SER A 47 3.735 -4.027 4.109 1.00 0.00 H new ATOM 0 HA SER A 47 6.663 -4.417 3.427 1.00 0.00 H new ATOM 0 HB2 SER A 47 4.232 -5.972 3.053 1.00 0.00 H new ATOM 0 HB3 SER A 47 4.706 -5.357 1.482 1.00 0.00 H new ATOM 0 HG SER A 47 5.766 -7.370 1.993 1.00 0.00 H new ATOM 747 N CYS A 48 6.511 -2.983 1.322 1.00 0.00 N ATOM 748 CA CYS A 48 6.489 -1.850 0.352 1.00 0.00 C ATOM 749 C CYS A 48 5.891 -2.310 -0.980 1.00 0.00 C ATOM 750 O CYS A 48 6.383 -3.229 -1.606 1.00 0.00 O ATOM 751 CB CYS A 48 7.952 -1.448 0.172 1.00 0.00 C ATOM 752 SG CYS A 48 8.120 0.338 0.418 1.00 0.00 S ATOM 0 H CYS A 48 7.324 -3.596 1.256 1.00 0.00 H new ATOM 0 HA CYS A 48 5.881 -1.017 0.705 1.00 0.00 H new ATOM 0 HB2 CYS A 48 8.578 -1.985 0.884 1.00 0.00 H new ATOM 0 HB3 CYS A 48 8.296 -1.723 -0.825 1.00 0.00 H new ATOM 0 HG CYS A 48 9.365 0.682 0.267 1.00 0.00 H new ATOM 757 N GLY A 49 4.839 -1.679 -1.423 1.00 0.00 N ATOM 758 CA GLY A 49 4.224 -2.082 -2.714 1.00 0.00 C ATOM 759 C GLY A 49 4.878 -1.298 -3.844 1.00 0.00 C ATOM 760 O GLY A 49 5.183 -0.129 -3.712 1.00 0.00 O ATOM 0 H GLY A 49 4.381 -0.903 -0.946 1.00 0.00 H new ATOM 0 HA2 GLY A 49 4.354 -3.152 -2.875 1.00 0.00 H new ATOM 0 HA3 GLY A 49 3.151 -1.891 -2.695 1.00 0.00 H new ATOM 764 N ASP A 50 5.088 -1.933 -4.954 1.00 0.00 N ATOM 765 CA ASP A 50 5.716 -1.226 -6.103 1.00 0.00 C ATOM 766 C ASP A 50 4.623 -0.574 -6.961 1.00 0.00 C ATOM 767 O ASP A 50 3.699 -1.239 -7.387 1.00 0.00 O ATOM 768 CB ASP A 50 6.450 -2.316 -6.886 1.00 0.00 C ATOM 769 CG ASP A 50 7.013 -1.728 -8.181 1.00 0.00 C ATOM 770 OD1 ASP A 50 7.443 -0.587 -8.149 1.00 0.00 O ATOM 771 OD2 ASP A 50 7.002 -2.424 -9.181 1.00 0.00 O ATOM 0 H ASP A 50 4.853 -2.912 -5.120 1.00 0.00 H new ATOM 0 HA ASP A 50 6.396 -0.433 -5.792 1.00 0.00 H new ATOM 0 HB2 ASP A 50 7.257 -2.730 -6.282 1.00 0.00 H new ATOM 0 HB3 ASP A 50 5.769 -3.136 -7.113 1.00 0.00 H new ATOM 776 N PRO A 51 4.753 0.712 -7.189 1.00 0.00 N ATOM 777 CA PRO A 51 3.748 1.437 -8.001 1.00 0.00 C ATOM 778 C PRO A 51 3.821 0.961 -9.450 1.00 0.00 C ATOM 779 O PRO A 51 2.838 0.955 -10.163 1.00 0.00 O ATOM 780 CB PRO A 51 4.157 2.902 -7.865 1.00 0.00 C ATOM 781 CG PRO A 51 5.611 2.861 -7.527 1.00 0.00 C ATOM 782 CD PRO A 51 5.830 1.599 -6.734 1.00 0.00 C ATOM 0 HA PRO A 51 2.720 1.273 -7.678 1.00 0.00 H new ATOM 0 HB2 PRO A 51 3.981 3.450 -8.791 1.00 0.00 H new ATOM 0 HB3 PRO A 51 3.583 3.402 -7.085 1.00 0.00 H new ATOM 0 HG2 PRO A 51 6.220 2.862 -8.431 1.00 0.00 H new ATOM 0 HG3 PRO A 51 5.900 3.738 -6.948 1.00 0.00 H new ATOM 0 HD2 PRO A 51 6.812 1.169 -6.929 1.00 0.00 H new ATOM 0 HD3 PRO A 51 5.770 1.784 -5.662 1.00 0.00 H new ATOM 790 N LYS A 52 4.977 0.538 -9.879 1.00 0.00 N ATOM 791 CA LYS A 52 5.106 0.035 -11.270 1.00 0.00 C ATOM 792 C LYS A 52 4.202 -1.185 -11.440 1.00 0.00 C ATOM 793 O LYS A 52 3.732 -1.485 -12.520 1.00 0.00 O ATOM 794 CB LYS A 52 6.578 -0.354 -11.413 1.00 0.00 C ATOM 795 CG LYS A 52 7.320 0.727 -12.202 1.00 0.00 C ATOM 796 CD LYS A 52 7.253 2.059 -11.448 1.00 0.00 C ATOM 797 CE LYS A 52 6.718 3.146 -12.383 1.00 0.00 C ATOM 798 NZ LYS A 52 5.896 4.033 -11.513 1.00 0.00 N ATOM 0 H LYS A 52 5.834 0.520 -9.327 1.00 0.00 H new ATOM 0 HA LYS A 52 4.814 0.768 -12.022 1.00 0.00 H new ATOM 0 HB2 LYS A 52 7.030 -0.475 -10.429 1.00 0.00 H new ATOM 0 HB3 LYS A 52 6.663 -1.314 -11.923 1.00 0.00 H new ATOM 0 HG2 LYS A 52 8.360 0.434 -12.349 1.00 0.00 H new ATOM 0 HG3 LYS A 52 6.877 0.836 -13.192 1.00 0.00 H new ATOM 0 HD2 LYS A 52 6.606 1.964 -10.576 1.00 0.00 H new ATOM 0 HD3 LYS A 52 8.243 2.333 -11.083 1.00 0.00 H new ATOM 0 HE2 LYS A 52 7.532 3.698 -12.853 1.00 0.00 H new ATOM 0 HE3 LYS A 52 6.119 2.716 -13.186 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 5.495 4.804 -12.084 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 5.125 3.482 -11.085 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 6.494 4.433 -10.762 1.00 0.00 H new ATOM 812 N GLN A 53 3.943 -1.887 -10.365 1.00 0.00 N ATOM 813 CA GLN A 53 3.059 -3.082 -10.442 1.00 0.00 C ATOM 814 C GLN A 53 1.595 -2.641 -10.501 1.00 0.00 C ATOM 815 O GLN A 53 1.264 -1.514 -10.190 1.00 0.00 O ATOM 816 CB GLN A 53 3.338 -3.865 -9.161 1.00 0.00 C ATOM 817 CG GLN A 53 4.161 -5.111 -9.497 1.00 0.00 C ATOM 818 CD GLN A 53 5.320 -5.244 -8.507 1.00 0.00 C ATOM 819 OE1 GLN A 53 5.106 -5.418 -7.323 1.00 0.00 O ATOM 820 NE2 GLN A 53 6.547 -5.172 -8.943 1.00 0.00 N ATOM 0 H GLN A 53 4.309 -1.680 -9.436 1.00 0.00 H new ATOM 0 HA GLN A 53 3.247 -3.685 -11.330 1.00 0.00 H new ATOM 0 HB2 GLN A 53 3.878 -3.240 -8.450 1.00 0.00 H new ATOM 0 HB3 GLN A 53 2.400 -4.152 -8.685 1.00 0.00 H new ATOM 0 HG2 GLN A 53 3.530 -5.998 -9.454 1.00 0.00 H new ATOM 0 HG3 GLN A 53 4.545 -5.042 -10.515 1.00 0.00 H new ATOM 0 HE21 GLN A 53 6.728 -5.026 -9.936 1.00 0.00 H new ATOM 0 HE22 GLN A 53 7.326 -5.262 -8.291 1.00 0.00 H new ATOM 829 N GLU A 54 0.721 -3.512 -10.916 1.00 0.00 N ATOM 830 CA GLU A 54 -0.720 -3.138 -11.018 1.00 0.00 C ATOM 831 C GLU A 54 -1.483 -3.454 -9.731 1.00 0.00 C ATOM 832 O GLU A 54 -2.568 -2.956 -9.525 1.00 0.00 O ATOM 833 CB GLU A 54 -1.256 -3.989 -12.165 1.00 0.00 C ATOM 834 CG GLU A 54 -1.077 -5.471 -11.828 1.00 0.00 C ATOM 835 CD GLU A 54 -2.435 -6.172 -11.868 1.00 0.00 C ATOM 836 OE1 GLU A 54 -3.163 -6.068 -10.893 1.00 0.00 O ATOM 837 OE2 GLU A 54 -2.726 -6.802 -12.871 1.00 0.00 O ATOM 0 H GLU A 54 0.940 -4.470 -11.190 1.00 0.00 H new ATOM 0 HA GLU A 54 -0.842 -2.068 -11.185 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -2.310 -3.768 -12.334 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -0.728 -3.749 -13.088 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -0.395 -5.937 -12.539 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -0.630 -5.578 -10.840 1.00 0.00 H new ATOM 844 N TRP A 55 -0.956 -4.284 -8.874 1.00 0.00 N ATOM 845 CA TRP A 55 -1.706 -4.610 -7.629 1.00 0.00 C ATOM 846 C TRP A 55 -1.628 -3.451 -6.634 1.00 0.00 C ATOM 847 O TRP A 55 -2.563 -3.213 -5.895 1.00 0.00 O ATOM 848 CB TRP A 55 -1.099 -5.909 -7.092 1.00 0.00 C ATOM 849 CG TRP A 55 0.261 -5.699 -6.510 1.00 0.00 C ATOM 850 CD1 TRP A 55 1.425 -6.013 -7.126 1.00 0.00 C ATOM 851 CD2 TRP A 55 0.621 -5.185 -5.197 1.00 0.00 C ATOM 852 NE1 TRP A 55 2.472 -5.725 -6.271 1.00 0.00 N ATOM 853 CE2 TRP A 55 2.027 -5.213 -5.076 1.00 0.00 C ATOM 854 CE3 TRP A 55 -0.125 -4.699 -4.110 1.00 0.00 C ATOM 855 CZ2 TRP A 55 2.670 -4.786 -3.926 1.00 0.00 C ATOM 856 CZ3 TRP A 55 0.522 -4.261 -2.943 1.00 0.00 C ATOM 857 CH2 TRP A 55 1.920 -4.307 -2.849 1.00 0.00 C ATOM 0 H TRP A 55 -0.052 -4.745 -8.979 1.00 0.00 H new ATOM 0 HA TRP A 55 -2.771 -4.754 -7.814 1.00 0.00 H new ATOM 0 HB2 TRP A 55 -1.757 -6.328 -6.331 1.00 0.00 H new ATOM 0 HB3 TRP A 55 -1.038 -6.640 -7.898 1.00 0.00 H new ATOM 0 HD1 TRP A 55 1.520 -6.421 -8.121 1.00 0.00 H new ATOM 0 HE1 TRP A 55 3.455 -5.874 -6.499 1.00 0.00 H new ATOM 0 HE3 TRP A 55 -1.203 -4.662 -4.172 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 3.747 -4.823 -3.862 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 -0.060 -3.887 -2.114 1.00 0.00 H new ATOM 0 HH2 TRP A 55 2.415 -3.974 -1.949 1.00 0.00 H new ATOM 868 N VAL A 56 -0.567 -2.685 -6.636 1.00 0.00 N ATOM 869 CA VAL A 56 -0.531 -1.517 -5.713 1.00 0.00 C ATOM 870 C VAL A 56 -1.503 -0.473 -6.262 1.00 0.00 C ATOM 871 O VAL A 56 -2.230 0.172 -5.534 1.00 0.00 O ATOM 872 CB VAL A 56 0.894 -0.964 -5.736 1.00 0.00 C ATOM 873 CG1 VAL A 56 0.969 0.229 -4.781 1.00 0.00 C ATOM 874 CG2 VAL A 56 1.883 -2.034 -5.274 1.00 0.00 C ATOM 0 H VAL A 56 0.257 -2.814 -7.223 1.00 0.00 H new ATOM 0 HA VAL A 56 -0.810 -1.784 -4.694 1.00 0.00 H new ATOM 0 HB VAL A 56 1.149 -0.660 -6.751 1.00 0.00 H new ATOM 0 HG11 VAL A 56 1.980 0.636 -4.786 1.00 0.00 H new ATOM 0 HG12 VAL A 56 0.267 0.998 -5.104 1.00 0.00 H new ATOM 0 HG13 VAL A 56 0.713 -0.096 -3.772 1.00 0.00 H new ATOM 0 HG21 VAL A 56 2.894 -1.628 -5.295 1.00 0.00 H new ATOM 0 HG22 VAL A 56 1.637 -2.343 -4.258 1.00 0.00 H new ATOM 0 HG23 VAL A 56 1.824 -2.895 -5.939 1.00 0.00 H new ATOM 884 N GLN A 57 -1.522 -0.332 -7.560 1.00 0.00 N ATOM 885 CA GLN A 57 -2.445 0.635 -8.213 1.00 0.00 C ATOM 886 C GLN A 57 -3.866 0.071 -8.177 1.00 0.00 C ATOM 887 O GLN A 57 -4.826 0.777 -7.940 1.00 0.00 O ATOM 888 CB GLN A 57 -1.939 0.728 -9.656 1.00 0.00 C ATOM 889 CG GLN A 57 -1.752 2.196 -10.040 1.00 0.00 C ATOM 890 CD GLN A 57 -2.134 2.392 -11.508 1.00 0.00 C ATOM 891 OE1 GLN A 57 -2.312 1.436 -12.234 1.00 0.00 O ATOM 892 NE2 GLN A 57 -2.272 3.602 -11.978 1.00 0.00 N ATOM 0 H GLN A 57 -0.927 -0.855 -8.203 1.00 0.00 H new ATOM 0 HA GLN A 57 -2.467 1.610 -7.725 1.00 0.00 H new ATOM 0 HB2 GLN A 57 -0.995 0.192 -9.756 1.00 0.00 H new ATOM 0 HB3 GLN A 57 -2.649 0.252 -10.332 1.00 0.00 H new ATOM 0 HG2 GLN A 57 -2.370 2.831 -9.405 1.00 0.00 H new ATOM 0 HG3 GLN A 57 -0.716 2.496 -9.880 1.00 0.00 H new ATOM 0 HE21 GLN A 57 -2.123 4.406 -11.368 1.00 0.00 H new ATOM 0 HE22 GLN A 57 -2.529 3.743 -12.955 1.00 0.00 H new ATOM 901 N ARG A 58 -3.996 -1.207 -8.398 1.00 0.00 N ATOM 902 CA ARG A 58 -5.341 -1.847 -8.367 1.00 0.00 C ATOM 903 C ARG A 58 -5.925 -1.715 -6.961 1.00 0.00 C ATOM 904 O ARG A 58 -7.124 -1.691 -6.772 1.00 0.00 O ATOM 905 CB ARG A 58 -5.078 -3.314 -8.712 1.00 0.00 C ATOM 906 CG ARG A 58 -6.368 -4.127 -8.579 1.00 0.00 C ATOM 907 CD ARG A 58 -6.021 -5.604 -8.380 1.00 0.00 C ATOM 908 NE ARG A 58 -6.824 -6.330 -9.403 1.00 0.00 N ATOM 909 CZ ARG A 58 -6.224 -7.047 -10.316 1.00 0.00 C ATOM 910 NH1 ARG A 58 -5.606 -8.146 -9.980 1.00 0.00 N ATOM 911 NH2 ARG A 58 -6.243 -6.663 -11.563 1.00 0.00 N ATOM 0 H ARG A 58 -3.223 -1.840 -8.600 1.00 0.00 H new ATOM 0 HA ARG A 58 -6.051 -1.393 -9.058 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -4.693 -3.393 -9.729 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -4.314 -3.720 -8.049 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -6.955 -3.763 -7.735 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -6.982 -4.004 -9.471 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -4.954 -5.781 -8.517 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -6.272 -5.936 -7.373 1.00 0.00 H new ATOM 0 HE ARG A 58 -7.842 -6.268 -9.391 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -5.591 -8.445 -9.005 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -5.138 -8.706 -10.692 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -6.726 -5.804 -11.825 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -5.775 -7.222 -12.276 1.00 0.00 H new ATOM 925 N TYR A 59 -5.078 -1.626 -5.973 1.00 0.00 N ATOM 926 CA TYR A 59 -5.575 -1.489 -4.577 1.00 0.00 C ATOM 927 C TYR A 59 -5.860 -0.018 -4.285 1.00 0.00 C ATOM 928 O TYR A 59 -6.897 0.336 -3.763 1.00 0.00 O ATOM 929 CB TYR A 59 -4.431 -1.992 -3.683 1.00 0.00 C ATOM 930 CG TYR A 59 -4.218 -3.494 -3.823 1.00 0.00 C ATOM 931 CD1 TYR A 59 -4.864 -4.240 -4.825 1.00 0.00 C ATOM 932 CD2 TYR A 59 -3.348 -4.141 -2.932 1.00 0.00 C ATOM 933 CE1 TYR A 59 -4.638 -5.616 -4.928 1.00 0.00 C ATOM 934 CE2 TYR A 59 -3.126 -5.520 -3.038 1.00 0.00 C ATOM 935 CZ TYR A 59 -3.774 -6.252 -4.038 1.00 0.00 C ATOM 936 OH TYR A 59 -3.559 -7.603 -4.160 1.00 0.00 O ATOM 0 H TYR A 59 -4.063 -1.642 -6.073 1.00 0.00 H new ATOM 0 HA TYR A 59 -6.494 -2.050 -4.407 1.00 0.00 H new ATOM 0 HB2 TYR A 59 -3.511 -1.469 -3.943 1.00 0.00 H new ATOM 0 HB3 TYR A 59 -4.651 -1.752 -2.643 1.00 0.00 H new ATOM 0 HD1 TYR A 59 -5.535 -3.750 -5.515 1.00 0.00 H new ATOM 0 HD2 TYR A 59 -2.848 -3.573 -2.161 1.00 0.00 H new ATOM 0 HE1 TYR A 59 -5.134 -6.187 -5.699 1.00 0.00 H new ATOM 0 HE2 TYR A 59 -2.457 -6.016 -2.350 1.00 0.00 H new ATOM 0 HH TYR A 59 -3.468 -8.002 -3.269 1.00 0.00 H new ATOM 946 N MET A 60 -4.939 0.839 -4.625 1.00 0.00 N ATOM 947 CA MET A 60 -5.141 2.295 -4.379 1.00 0.00 C ATOM 948 C MET A 60 -6.494 2.749 -4.936 1.00 0.00 C ATOM 949 O MET A 60 -7.164 3.582 -4.361 1.00 0.00 O ATOM 950 CB MET A 60 -4.001 2.980 -5.119 1.00 0.00 C ATOM 951 CG MET A 60 -3.228 3.871 -4.147 1.00 0.00 C ATOM 952 SD MET A 60 -1.543 4.088 -4.750 1.00 0.00 S ATOM 953 CE MET A 60 -1.051 2.365 -4.535 1.00 0.00 C ATOM 0 H MET A 60 -4.052 0.594 -5.064 1.00 0.00 H new ATOM 0 HA MET A 60 -5.142 2.536 -3.316 1.00 0.00 H new ATOM 0 HB2 MET A 60 -3.335 2.235 -5.554 1.00 0.00 H new ATOM 0 HB3 MET A 60 -4.394 3.576 -5.943 1.00 0.00 H new ATOM 0 HG2 MET A 60 -3.720 4.839 -4.053 1.00 0.00 H new ATOM 0 HG3 MET A 60 -3.216 3.421 -3.154 1.00 0.00 H new ATOM 0 HE1 MET A 60 -0.222 2.309 -3.829 1.00 0.00 H new ATOM 0 HE2 MET A 60 -1.894 1.791 -4.151 1.00 0.00 H new ATOM 0 HE3 MET A 60 -0.739 1.953 -5.495 1.00 0.00 H new ATOM 963 N LYS A 61 -6.898 2.202 -6.051 1.00 0.00 N ATOM 964 CA LYS A 61 -8.206 2.600 -6.645 1.00 0.00 C ATOM 965 C LYS A 61 -9.349 2.263 -5.683 1.00 0.00 C ATOM 966 O LYS A 61 -10.158 3.106 -5.348 1.00 0.00 O ATOM 967 CB LYS A 61 -8.325 1.777 -7.929 1.00 0.00 C ATOM 968 CG LYS A 61 -7.132 2.074 -8.839 1.00 0.00 C ATOM 969 CD LYS A 61 -7.610 2.836 -10.076 1.00 0.00 C ATOM 970 CE LYS A 61 -7.635 4.336 -9.777 1.00 0.00 C ATOM 971 NZ LYS A 61 -8.638 4.901 -10.723 1.00 0.00 N ATOM 0 H LYS A 61 -6.379 1.498 -6.575 1.00 0.00 H new ATOM 0 HA LYS A 61 -8.262 3.671 -6.841 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -8.358 0.714 -7.690 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -9.256 2.017 -8.442 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -6.389 2.663 -8.301 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -6.648 1.144 -9.137 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -6.948 2.634 -10.918 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -8.605 2.496 -10.363 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -7.917 4.527 -8.742 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -6.653 4.785 -9.928 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -8.712 5.928 -10.578 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -8.339 4.710 -11.701 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -9.564 4.460 -10.551 1.00 0.00 H new ATOM 985 N ASN A 62 -9.421 1.039 -5.234 1.00 0.00 N ATOM 986 CA ASN A 62 -10.512 0.659 -4.290 1.00 0.00 C ATOM 987 C ASN A 62 -10.247 1.274 -2.913 1.00 0.00 C ATOM 988 O ASN A 62 -11.151 1.716 -2.234 1.00 0.00 O ATOM 989 CB ASN A 62 -10.458 -0.868 -4.216 1.00 0.00 C ATOM 990 CG ASN A 62 -11.645 -1.383 -3.402 1.00 0.00 C ATOM 991 OD1 ASN A 62 -11.879 -0.934 -2.297 1.00 0.00 O ATOM 992 ND2 ASN A 62 -12.411 -2.312 -3.903 1.00 0.00 N ATOM 0 H ASN A 62 -8.775 0.289 -5.478 1.00 0.00 H new ATOM 0 HA ASN A 62 -11.489 1.014 -4.617 1.00 0.00 H new ATOM 0 HB2 ASN A 62 -10.481 -1.292 -5.220 1.00 0.00 H new ATOM 0 HB3 ASN A 62 -9.523 -1.187 -3.756 1.00 0.00 H new ATOM 0 HD21 ASN A 62 -13.206 -2.661 -3.368 1.00 0.00 H new ATOM 0 HD22 ASN A 62 -12.215 -2.689 -4.830 1.00 0.00 H new