USER MOD reduce.3.24.130724 H: found=0, std=0, add=462, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 461 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 38 LYS NZ :NH3+ 177:sc= 0.984 (180deg=-0.309) USER MOD Set 1.2: A 53 CYS SG : rot 116:sc= 0.938 USER MOD Single : A 14 LYS NZ :NH3+ 152:sc= -0.127 (180deg=-0.855) USER MOD Single : A 16 SER OG : rot 180:sc= -1.21 USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=-0.46) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 HIS :FLIP no HD1:sc= -2.06 F(o=-4.5,f=-2.1) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -1.13 X(o=-1.1,f=-1.2!) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 36 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 42 SER OG : rot -16:sc= -0.284 USER MOD Single : A 43 GLN : amide:sc= 0 K(o=0,f=-1.7!) USER MOD Single : A 44 GLN : amide:sc= -0.0105 K(o=-0.011,f=-1.3!) USER MOD Single : A 45 THR OG1 : rot -87:sc= 1.24 USER MOD Single : A 46 HIS : no HD1:sc= 0.761 K(o=0.76,f=-3.3!) USER MOD Single : A 48 SER OG : rot 180:sc= -0.43 USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 GLN : amide:sc= -0.65 X(o=-0.65,f=-0.22) USER MOD Single : A 54 ASN : amide:sc= -1.76 K(o=-1.8,f=-2.7!) USER MOD Single : A 58 ASN : amide:sc= -4.3! C(o=-4.3!,f=-6.6!) USER MOD ----------------------------------------------------------------- ATOM 174 N LEU A 12 7.835 5.149 -1.534 1.00 0.00 N ATOM 175 CA LEU A 12 7.152 6.133 -0.653 1.00 0.00 C ATOM 176 C LEU A 12 7.822 6.133 0.734 1.00 0.00 C ATOM 177 O LEU A 12 8.352 5.130 1.164 1.00 0.00 O ATOM 178 CB LEU A 12 5.668 5.762 -0.511 1.00 0.00 C ATOM 179 CG LEU A 12 5.116 5.281 -1.851 1.00 0.00 C ATOM 180 CD1 LEU A 12 3.633 4.938 -1.690 1.00 0.00 C ATOM 181 CD2 LEU A 12 5.267 6.389 -2.896 1.00 0.00 C ATOM 0 HA LEU A 12 7.231 7.127 -1.094 1.00 0.00 H new ATOM 0 HB2 LEU A 12 5.551 4.981 0.241 1.00 0.00 H new ATOM 0 HB3 LEU A 12 5.101 6.626 -0.164 1.00 0.00 H new ATOM 0 HG LEU A 12 5.667 4.398 -2.176 1.00 0.00 H new ATOM 0 HD11 LEU A 12 3.233 4.594 -2.644 1.00 0.00 H new ATOM 0 HD12 LEU A 12 3.520 4.151 -0.944 1.00 0.00 H new ATOM 0 HD13 LEU A 12 3.087 5.825 -1.367 1.00 0.00 H new ATOM 0 HD21 LEU A 12 4.873 6.044 -3.852 1.00 0.00 H new ATOM 0 HD22 LEU A 12 4.715 7.272 -2.573 1.00 0.00 H new ATOM 0 HD23 LEU A 12 6.321 6.642 -3.009 1.00 0.00 H new ATOM 193 N PRO A 13 7.787 7.243 1.442 1.00 0.00 N ATOM 194 CA PRO A 13 8.394 7.346 2.801 1.00 0.00 C ATOM 195 C PRO A 13 8.084 6.133 3.697 1.00 0.00 C ATOM 196 O PRO A 13 7.179 5.359 3.439 1.00 0.00 O ATOM 197 CB PRO A 13 7.762 8.619 3.382 1.00 0.00 C ATOM 198 CG PRO A 13 7.451 9.476 2.197 1.00 0.00 C ATOM 199 CD PRO A 13 7.186 8.527 1.020 1.00 0.00 C ATOM 0 HA PRO A 13 9.482 7.376 2.748 1.00 0.00 H new ATOM 0 HB2 PRO A 13 6.860 8.388 3.949 1.00 0.00 H new ATOM 0 HB3 PRO A 13 8.447 9.123 4.064 1.00 0.00 H new ATOM 0 HG2 PRO A 13 6.581 10.103 2.391 1.00 0.00 H new ATOM 0 HG3 PRO A 13 8.283 10.145 1.975 1.00 0.00 H new ATOM 0 HD2 PRO A 13 6.118 8.422 0.827 1.00 0.00 H new ATOM 0 HD3 PRO A 13 7.641 8.896 0.101 1.00 0.00 H new ATOM 207 N LYS A 14 8.845 5.971 4.745 1.00 0.00 N ATOM 208 CA LYS A 14 8.631 4.823 5.670 1.00 0.00 C ATOM 209 C LYS A 14 7.231 4.902 6.290 1.00 0.00 C ATOM 210 O LYS A 14 6.542 3.910 6.424 1.00 0.00 O ATOM 211 CB LYS A 14 9.673 4.893 6.789 1.00 0.00 C ATOM 212 CG LYS A 14 11.069 4.616 6.222 1.00 0.00 C ATOM 213 CD LYS A 14 12.101 4.663 7.352 1.00 0.00 C ATOM 214 CE LYS A 14 13.486 4.325 6.793 1.00 0.00 C ATOM 215 NZ LYS A 14 13.742 5.141 5.574 1.00 0.00 N ATOM 0 H LYS A 14 9.613 6.591 5.002 1.00 0.00 H new ATOM 0 HA LYS A 14 8.726 3.889 5.116 1.00 0.00 H new ATOM 0 HB2 LYS A 14 9.650 5.877 7.257 1.00 0.00 H new ATOM 0 HB3 LYS A 14 9.435 4.165 7.565 1.00 0.00 H new ATOM 0 HG2 LYS A 14 11.089 3.639 5.738 1.00 0.00 H new ATOM 0 HG3 LYS A 14 11.316 5.355 5.459 1.00 0.00 H new ATOM 0 HD2 LYS A 14 12.113 5.653 7.807 1.00 0.00 H new ATOM 0 HD3 LYS A 14 11.831 3.955 8.136 1.00 0.00 H new ATOM 0 HE2 LYS A 14 14.251 4.523 7.544 1.00 0.00 H new ATOM 0 HE3 LYS A 14 13.543 3.264 6.552 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 14.765 5.292 5.466 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 13.375 4.642 4.739 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 13.264 6.060 5.665 1.00 0.00 H new ATOM 229 N GLU A 15 6.810 6.072 6.677 1.00 0.00 N ATOM 230 CA GLU A 15 5.461 6.213 7.298 1.00 0.00 C ATOM 231 C GLU A 15 4.374 5.751 6.317 1.00 0.00 C ATOM 232 O GLU A 15 3.492 4.989 6.666 1.00 0.00 O ATOM 233 CB GLU A 15 5.235 7.682 7.656 1.00 0.00 C ATOM 234 CG GLU A 15 6.177 8.084 8.793 1.00 0.00 C ATOM 235 CD GLU A 15 6.007 9.574 9.102 1.00 0.00 C ATOM 236 OE1 GLU A 15 5.164 10.197 8.477 1.00 0.00 O ATOM 237 OE2 GLU A 15 6.725 10.067 9.957 1.00 0.00 O ATOM 0 H GLU A 15 7.341 6.939 6.591 1.00 0.00 H new ATOM 0 HA GLU A 15 5.408 5.595 8.195 1.00 0.00 H new ATOM 0 HB2 GLU A 15 5.413 8.311 6.784 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.199 7.838 7.956 1.00 0.00 H new ATOM 0 HG2 GLU A 15 5.963 7.492 9.682 1.00 0.00 H new ATOM 0 HG3 GLU A 15 7.210 7.876 8.513 1.00 0.00 H new ATOM 244 N SER A 16 4.427 6.207 5.098 1.00 0.00 N ATOM 245 CA SER A 16 3.403 5.790 4.096 1.00 0.00 C ATOM 246 C SER A 16 3.535 4.289 3.819 1.00 0.00 C ATOM 247 O SER A 16 2.556 3.574 3.705 1.00 0.00 O ATOM 248 CB SER A 16 3.611 6.569 2.802 1.00 0.00 C ATOM 249 OG SER A 16 2.875 5.948 1.755 1.00 0.00 O ATOM 0 H SER A 16 5.136 6.852 4.750 1.00 0.00 H new ATOM 0 HA SER A 16 2.407 5.997 4.488 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.284 7.601 2.929 1.00 0.00 H new ATOM 0 HB3 SER A 16 4.671 6.599 2.549 1.00 0.00 H new ATOM 0 HG SER A 16 3.006 6.448 0.922 1.00 0.00 H new ATOM 255 N VAL A 17 4.743 3.809 3.711 1.00 0.00 N ATOM 256 CA VAL A 17 4.955 2.356 3.442 1.00 0.00 C ATOM 257 C VAL A 17 4.383 1.539 4.606 1.00 0.00 C ATOM 258 O VAL A 17 3.718 0.540 4.414 1.00 0.00 O ATOM 259 CB VAL A 17 6.458 2.082 3.316 1.00 0.00 C ATOM 260 CG1 VAL A 17 6.713 0.569 3.302 1.00 0.00 C ATOM 261 CG2 VAL A 17 6.989 2.701 2.020 1.00 0.00 C ATOM 0 H VAL A 17 5.596 4.361 3.798 1.00 0.00 H new ATOM 0 HA VAL A 17 4.453 2.074 2.517 1.00 0.00 H new ATOM 0 HB VAL A 17 6.973 2.526 4.168 1.00 0.00 H new ATOM 0 HG11 VAL A 17 7.783 0.381 3.212 1.00 0.00 H new ATOM 0 HG12 VAL A 17 6.344 0.129 4.229 1.00 0.00 H new ATOM 0 HG13 VAL A 17 6.194 0.120 2.455 1.00 0.00 H new ATOM 0 HG21 VAL A 17 8.058 2.504 1.934 1.00 0.00 H new ATOM 0 HG22 VAL A 17 6.470 2.263 1.168 1.00 0.00 H new ATOM 0 HG23 VAL A 17 6.818 3.777 2.034 1.00 0.00 H new ATOM 271 N GLN A 18 4.648 1.954 5.811 1.00 0.00 N ATOM 272 CA GLN A 18 4.127 1.205 6.990 1.00 0.00 C ATOM 273 C GLN A 18 2.595 1.228 6.989 1.00 0.00 C ATOM 274 O GLN A 18 1.948 0.214 7.167 1.00 0.00 O ATOM 275 CB GLN A 18 4.641 1.869 8.269 1.00 0.00 C ATOM 276 CG GLN A 18 6.129 1.561 8.450 1.00 0.00 C ATOM 277 CD GLN A 18 6.668 2.320 9.667 1.00 0.00 C ATOM 278 OE1 GLN A 18 6.691 3.537 9.678 1.00 0.00 O ATOM 279 NE2 GLN A 18 7.108 1.651 10.697 1.00 0.00 N ATOM 0 H GLN A 18 5.203 2.780 6.033 1.00 0.00 H new ATOM 0 HA GLN A 18 4.469 0.171 6.942 1.00 0.00 H new ATOM 0 HB2 GLN A 18 4.487 2.947 8.218 1.00 0.00 H new ATOM 0 HB3 GLN A 18 4.078 1.507 9.129 1.00 0.00 H new ATOM 0 HG2 GLN A 18 6.275 0.489 8.584 1.00 0.00 H new ATOM 0 HG3 GLN A 18 6.681 1.849 7.556 1.00 0.00 H new ATOM 0 HE21 GLN A 18 7.089 0.631 10.689 1.00 0.00 H new ATOM 0 HE22 GLN A 18 7.471 2.148 11.511 1.00 0.00 H new ATOM 288 N ILE A 19 2.007 2.376 6.800 1.00 0.00 N ATOM 289 CA ILE A 19 0.518 2.449 6.794 1.00 0.00 C ATOM 290 C ILE A 19 -0.037 1.678 5.589 1.00 0.00 C ATOM 291 O ILE A 19 -0.958 0.885 5.704 1.00 0.00 O ATOM 292 CB ILE A 19 0.099 3.920 6.702 1.00 0.00 C ATOM 293 CG1 ILE A 19 0.490 4.646 7.995 1.00 0.00 C ATOM 294 CG2 ILE A 19 -1.415 4.017 6.499 1.00 0.00 C ATOM 295 CD1 ILE A 19 0.322 6.157 7.814 1.00 0.00 C ATOM 0 H ILE A 19 2.489 3.262 6.650 1.00 0.00 H new ATOM 0 HA ILE A 19 0.123 2.005 7.708 1.00 0.00 H new ATOM 0 HB ILE A 19 0.605 4.385 5.856 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -0.132 4.298 8.820 1.00 0.00 H new ATOM 0 HG13 ILE A 19 1.523 4.414 8.255 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -1.707 5.065 6.434 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -1.692 3.506 5.577 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -1.926 3.549 7.341 1.00 0.00 H new ATOM 0 HD11 ILE A 19 0.601 6.667 8.736 1.00 0.00 H new ATOM 0 HD12 ILE A 19 0.963 6.500 7.001 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -0.718 6.382 7.576 1.00 0.00 H new ATOM 307 N LEU A 20 0.521 1.902 4.434 1.00 0.00 N ATOM 308 CA LEU A 20 0.033 1.194 3.216 1.00 0.00 C ATOM 309 C LEU A 20 0.308 -0.307 3.349 1.00 0.00 C ATOM 310 O LEU A 20 -0.522 -1.138 3.032 1.00 0.00 O ATOM 311 CB LEU A 20 0.768 1.744 1.993 1.00 0.00 C ATOM 312 CG LEU A 20 0.351 3.200 1.731 1.00 0.00 C ATOM 313 CD1 LEU A 20 1.312 3.827 0.713 1.00 0.00 C ATOM 314 CD2 LEU A 20 -1.088 3.261 1.180 1.00 0.00 C ATOM 0 H LEU A 20 1.296 2.546 4.279 1.00 0.00 H new ATOM 0 HA LEU A 20 -1.040 1.352 3.103 1.00 0.00 H new ATOM 0 HB2 LEU A 20 1.845 1.690 2.153 1.00 0.00 H new ATOM 0 HB3 LEU A 20 0.544 1.132 1.120 1.00 0.00 H new ATOM 0 HG LEU A 20 0.390 3.751 2.671 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.019 4.860 0.525 1.00 0.00 H new ATOM 0 HD12 LEU A 20 2.327 3.804 1.109 1.00 0.00 H new ATOM 0 HD13 LEU A 20 1.273 3.263 -0.219 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -1.365 4.300 1.001 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -1.143 2.704 0.245 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -1.774 2.822 1.905 1.00 0.00 H new ATOM 326 N ARG A 21 1.470 -0.653 3.823 1.00 0.00 N ATOM 327 CA ARG A 21 1.818 -2.091 3.996 1.00 0.00 C ATOM 328 C ARG A 21 0.921 -2.707 5.070 1.00 0.00 C ATOM 329 O ARG A 21 0.489 -3.838 4.966 1.00 0.00 O ATOM 330 CB ARG A 21 3.282 -2.212 4.423 1.00 0.00 C ATOM 331 CG ARG A 21 3.668 -3.691 4.525 1.00 0.00 C ATOM 332 CD ARG A 21 5.148 -3.815 4.898 1.00 0.00 C ATOM 333 NE ARG A 21 5.378 -3.223 6.249 1.00 0.00 N ATOM 334 CZ ARG A 21 5.208 -3.941 7.331 1.00 0.00 C ATOM 335 NH1 ARG A 21 4.827 -5.186 7.240 1.00 0.00 N ATOM 336 NH2 ARG A 21 5.418 -3.408 8.502 1.00 0.00 N ATOM 0 H ARG A 21 2.200 0.003 4.101 1.00 0.00 H new ATOM 0 HA ARG A 21 1.669 -2.618 3.053 1.00 0.00 H new ATOM 0 HB2 ARG A 21 3.924 -1.707 3.702 1.00 0.00 H new ATOM 0 HB3 ARG A 21 3.433 -1.719 5.384 1.00 0.00 H new ATOM 0 HG2 ARG A 21 3.052 -4.187 5.275 1.00 0.00 H new ATOM 0 HG3 ARG A 21 3.479 -4.192 3.576 1.00 0.00 H new ATOM 0 HD2 ARG A 21 5.447 -4.863 4.894 1.00 0.00 H new ATOM 0 HD3 ARG A 21 5.764 -3.305 4.157 1.00 0.00 H new ATOM 0 HE ARG A 21 5.671 -2.249 6.330 1.00 0.00 H new ATOM 0 HH11 ARG A 21 4.661 -5.603 6.324 1.00 0.00 H new ATOM 0 HH12 ARG A 21 4.696 -5.742 8.085 1.00 0.00 H new ATOM 0 HH21 ARG A 21 5.714 -2.434 8.574 1.00 0.00 H new ATOM 0 HH22 ARG A 21 5.286 -3.964 9.347 1.00 0.00 H new ATOM 350 N ASP A 22 0.651 -1.969 6.108 1.00 0.00 N ATOM 351 CA ASP A 22 -0.206 -2.503 7.202 1.00 0.00 C ATOM 352 C ASP A 22 -1.523 -3.016 6.613 1.00 0.00 C ATOM 353 O ASP A 22 -1.981 -4.094 6.935 1.00 0.00 O ATOM 354 CB ASP A 22 -0.501 -1.380 8.196 1.00 0.00 C ATOM 355 CG ASP A 22 -1.359 -1.916 9.343 1.00 0.00 C ATOM 356 OD1 ASP A 22 -1.801 -3.050 9.249 1.00 0.00 O ATOM 357 OD2 ASP A 22 -1.565 -1.180 10.294 1.00 0.00 O ATOM 0 H ASP A 22 0.987 -1.016 6.247 1.00 0.00 H new ATOM 0 HA ASP A 22 0.308 -3.320 7.708 1.00 0.00 H new ATOM 0 HB2 ASP A 22 0.432 -0.973 8.587 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -1.019 -0.563 7.693 1.00 0.00 H new ATOM 362 N TRP A 23 -2.135 -2.252 5.755 1.00 0.00 N ATOM 363 CA TRP A 23 -3.422 -2.704 5.150 1.00 0.00 C ATOM 364 C TRP A 23 -3.256 -4.111 4.560 1.00 0.00 C ATOM 365 O TRP A 23 -3.981 -5.029 4.892 1.00 0.00 O ATOM 366 CB TRP A 23 -3.807 -1.718 4.027 1.00 0.00 C ATOM 367 CG TRP A 23 -4.767 -0.698 4.539 1.00 0.00 C ATOM 368 CD1 TRP A 23 -4.432 0.523 5.007 1.00 0.00 C ATOM 369 CD2 TRP A 23 -6.212 -0.797 4.638 1.00 0.00 C ATOM 370 NE1 TRP A 23 -5.584 1.180 5.395 1.00 0.00 N ATOM 371 CE2 TRP A 23 -6.707 0.404 5.190 1.00 0.00 C ATOM 372 CE3 TRP A 23 -7.132 -1.811 4.315 1.00 0.00 C ATOM 373 CZ2 TRP A 23 -8.069 0.601 5.404 1.00 0.00 C ATOM 374 CZ3 TRP A 23 -8.504 -1.616 4.526 1.00 0.00 C ATOM 375 CH2 TRP A 23 -8.971 -0.414 5.076 1.00 0.00 C ATOM 0 H TRP A 23 -1.804 -1.338 5.446 1.00 0.00 H new ATOM 0 HA TRP A 23 -4.200 -2.731 5.913 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -2.913 -1.226 3.644 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -4.253 -2.261 3.194 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -3.430 0.921 5.068 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -5.602 2.122 5.785 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -6.779 -2.745 3.902 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -8.425 1.532 5.820 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -9.204 -2.395 4.264 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -10.028 -0.273 5.246 1.00 0.00 H new ATOM 386 N LEU A 24 -2.306 -4.276 3.688 1.00 0.00 N ATOM 387 CA LEU A 24 -2.084 -5.608 3.058 1.00 0.00 C ATOM 388 C LEU A 24 -1.693 -6.623 4.136 1.00 0.00 C ATOM 389 O LEU A 24 -2.094 -7.772 4.102 1.00 0.00 O ATOM 390 CB LEU A 24 -0.961 -5.486 2.024 1.00 0.00 C ATOM 391 CG LEU A 24 -1.512 -4.903 0.716 1.00 0.00 C ATOM 392 CD1 LEU A 24 -2.162 -3.545 0.992 1.00 0.00 C ATOM 393 CD2 LEU A 24 -0.365 -4.723 -0.281 1.00 0.00 C ATOM 0 H LEU A 24 -1.668 -3.542 3.381 1.00 0.00 H new ATOM 0 HA LEU A 24 -2.997 -5.946 2.567 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -0.167 -4.847 2.411 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -0.519 -6.465 1.838 1.00 0.00 H new ATOM 0 HG LEU A 24 -2.256 -5.583 0.301 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -2.553 -3.133 0.062 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.978 -3.670 1.704 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -1.419 -2.864 1.407 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -0.753 -4.309 -1.211 1.00 0.00 H new ATOM 0 HD22 LEU A 24 0.377 -4.043 0.137 1.00 0.00 H new ATOM 0 HD23 LEU A 24 0.099 -5.689 -0.480 1.00 0.00 H new ATOM 405 N TYR A 25 -0.910 -6.209 5.087 1.00 0.00 N ATOM 406 CA TYR A 25 -0.486 -7.145 6.166 1.00 0.00 C ATOM 407 C TYR A 25 -1.729 -7.691 6.875 1.00 0.00 C ATOM 408 O TYR A 25 -1.815 -8.864 7.190 1.00 0.00 O ATOM 409 CB TYR A 25 0.377 -6.388 7.179 1.00 0.00 C ATOM 410 CG TYR A 25 0.831 -7.335 8.266 1.00 0.00 C ATOM 411 CD1 TYR A 25 -0.040 -7.677 9.309 1.00 0.00 C ATOM 412 CD2 TYR A 25 2.121 -7.870 8.230 1.00 0.00 C ATOM 413 CE1 TYR A 25 0.378 -8.564 10.307 1.00 0.00 C ATOM 414 CE2 TYR A 25 2.542 -8.755 9.230 1.00 0.00 C ATOM 415 CZ TYR A 25 1.670 -9.101 10.269 1.00 0.00 C ATOM 416 OH TYR A 25 2.084 -9.978 11.251 1.00 0.00 O ATOM 0 H TYR A 25 -0.543 -5.261 5.166 1.00 0.00 H new ATOM 0 HA TYR A 25 0.086 -7.968 5.736 1.00 0.00 H new ATOM 0 HB2 TYR A 25 1.241 -5.950 6.680 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -0.191 -5.565 7.613 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -1.034 -7.256 9.343 1.00 0.00 H new ATOM 0 HD2 TYR A 25 2.794 -7.601 7.430 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -0.296 -8.834 11.106 1.00 0.00 H new ATOM 0 HE2 TYR A 25 3.539 -9.170 9.200 1.00 0.00 H new ATOM 0 HH TYR A 25 3.007 -10.256 11.073 1.00 0.00 H new ATOM 426 N GLU A 26 -2.688 -6.848 7.132 1.00 0.00 N ATOM 427 CA GLU A 26 -3.927 -7.312 7.820 1.00 0.00 C ATOM 428 C GLU A 26 -4.602 -8.394 6.979 1.00 0.00 C ATOM 429 O GLU A 26 -5.042 -9.410 7.486 1.00 0.00 O ATOM 430 CB GLU A 26 -4.884 -6.130 7.981 1.00 0.00 C ATOM 431 CG GLU A 26 -4.317 -5.150 9.008 1.00 0.00 C ATOM 432 CD GLU A 26 -5.213 -3.911 9.084 1.00 0.00 C ATOM 433 OE1 GLU A 26 -6.216 -3.884 8.392 1.00 0.00 O ATOM 434 OE2 GLU A 26 -4.878 -3.009 9.833 1.00 0.00 O ATOM 0 H GLU A 26 -2.669 -5.856 6.896 1.00 0.00 H new ATOM 0 HA GLU A 26 -3.671 -7.718 8.799 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -5.024 -5.629 7.023 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -5.864 -6.483 8.302 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -4.256 -5.627 9.986 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -3.303 -4.862 8.730 1.00 0.00 H new ATOM 441 N HIS A 27 -4.681 -8.191 5.692 1.00 0.00 N ATOM 442 CA HIS A 27 -5.321 -9.214 4.814 1.00 0.00 C ATOM 443 C HIS A 27 -4.570 -9.268 3.482 1.00 0.00 C ATOM 444 O HIS A 27 -4.979 -8.694 2.491 1.00 0.00 O ATOM 445 CB HIS A 27 -6.794 -8.851 4.586 1.00 0.00 C ATOM 446 CG HIS A 27 -6.913 -7.400 4.219 1.00 0.00 C ATOM 447 ND1 HIS A 27 -5.991 -6.482 3.790 1.00 0.00 N flip ATOM 448 CD2 HIS A 27 -8.121 -6.723 4.278 1.00 0.00 C flip ATOM 449 CE1 HIS A 27 -6.611 -5.253 3.584 1.00 0.00 C flip ATOM 450 NE2 HIS A 27 -7.896 -5.455 3.891 1.00 0.00 N flip ATOM 0 H HIS A 27 -4.331 -7.363 5.210 1.00 0.00 H new ATOM 0 HA HIS A 27 -5.276 -10.194 5.290 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -7.212 -9.471 3.793 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -7.371 -9.055 5.488 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -9.071 -7.139 4.580 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -6.153 -4.334 3.249 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -8.617 -4.736 3.838 1.00 0.00 H new ATOM 458 N ARG A 28 -3.469 -9.969 3.456 1.00 0.00 N ATOM 459 CA ARG A 28 -2.673 -10.078 2.204 1.00 0.00 C ATOM 460 C ARG A 28 -3.518 -10.743 1.114 1.00 0.00 C ATOM 461 O ARG A 28 -3.491 -10.352 -0.038 1.00 0.00 O ATOM 462 CB ARG A 28 -1.438 -10.939 2.480 1.00 0.00 C ATOM 463 CG ARG A 28 -0.448 -10.180 3.359 1.00 0.00 C ATOM 464 CD ARG A 28 0.790 -11.052 3.588 1.00 0.00 C ATOM 465 NE ARG A 28 1.770 -10.318 4.436 1.00 0.00 N ATOM 466 CZ ARG A 28 1.734 -10.419 5.740 1.00 0.00 C ATOM 467 NH1 ARG A 28 0.823 -11.150 6.320 1.00 0.00 N ATOM 468 NH2 ARG A 28 2.612 -9.783 6.460 1.00 0.00 N ATOM 0 H ARG A 28 -3.086 -10.474 4.255 1.00 0.00 H new ATOM 0 HA ARG A 28 -2.372 -9.085 1.871 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -1.735 -11.866 2.971 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -0.962 -11.216 1.539 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -0.164 -9.242 2.882 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -0.910 -9.926 4.313 1.00 0.00 H new ATOM 0 HD2 ARG A 28 0.504 -11.986 4.071 1.00 0.00 H new ATOM 0 HD3 ARG A 28 1.245 -11.313 2.632 1.00 0.00 H new ATOM 0 HE ARG A 28 2.477 -9.730 3.995 1.00 0.00 H new ATOM 0 HH11 ARG A 28 0.133 -11.647 5.757 1.00 0.00 H new ATOM 0 HH12 ARG A 28 0.800 -11.225 7.337 1.00 0.00 H new ATOM 0 HH21 ARG A 28 3.324 -9.209 6.007 1.00 0.00 H new ATOM 0 HH22 ARG A 28 2.588 -9.858 7.477 1.00 0.00 H new ATOM 482 N TYR A 29 -4.260 -11.748 1.473 1.00 0.00 N ATOM 483 CA TYR A 29 -5.107 -12.452 0.469 1.00 0.00 C ATOM 484 C TYR A 29 -6.342 -11.608 0.133 1.00 0.00 C ATOM 485 O TYR A 29 -6.421 -10.981 -0.906 1.00 0.00 O ATOM 486 CB TYR A 29 -5.566 -13.785 1.056 1.00 0.00 C ATOM 487 CG TYR A 29 -4.371 -14.674 1.294 1.00 0.00 C ATOM 488 CD1 TYR A 29 -3.679 -14.610 2.508 1.00 0.00 C ATOM 489 CD2 TYR A 29 -3.957 -15.565 0.297 1.00 0.00 C ATOM 490 CE1 TYR A 29 -2.570 -15.437 2.726 1.00 0.00 C ATOM 491 CE2 TYR A 29 -2.847 -16.390 0.514 1.00 0.00 C ATOM 492 CZ TYR A 29 -2.154 -16.327 1.729 1.00 0.00 C ATOM 493 OH TYR A 29 -1.059 -17.141 1.942 1.00 0.00 O ATOM 0 H TYR A 29 -4.319 -12.116 2.422 1.00 0.00 H new ATOM 0 HA TYR A 29 -4.525 -12.614 -0.438 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -6.099 -13.617 1.992 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -6.264 -14.272 0.375 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -4.000 -13.923 3.277 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -4.493 -15.616 -0.639 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -2.036 -15.388 3.663 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -2.525 -17.075 -0.256 1.00 0.00 H new ATOM 0 HH TYR A 29 -0.907 -17.698 1.150 1.00 0.00 H new ATOM 503 N ASN A 30 -7.313 -11.604 1.004 1.00 0.00 N ATOM 504 CA ASN A 30 -8.553 -10.820 0.741 1.00 0.00 C ATOM 505 C ASN A 30 -8.251 -9.321 0.846 1.00 0.00 C ATOM 506 O ASN A 30 -8.788 -8.620 1.685 1.00 0.00 O ATOM 507 CB ASN A 30 -9.615 -11.208 1.770 1.00 0.00 C ATOM 508 CG ASN A 30 -10.904 -10.431 1.504 1.00 0.00 C ATOM 509 OD1 ASN A 30 -11.100 -9.355 2.035 1.00 0.00 O ATOM 510 ND2 ASN A 30 -11.800 -10.935 0.701 1.00 0.00 N ATOM 0 H ASN A 30 -7.301 -12.111 1.889 1.00 0.00 H new ATOM 0 HA ASN A 30 -8.919 -11.037 -0.263 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -9.809 -12.279 1.719 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -9.253 -10.997 2.776 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -12.665 -10.426 0.519 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -11.635 -11.838 0.256 1.00 0.00 H new ATOM 517 N ALA A 31 -7.395 -8.828 -0.006 1.00 0.00 N ATOM 518 CA ALA A 31 -7.043 -7.380 0.019 1.00 0.00 C ATOM 519 C ALA A 31 -7.958 -6.611 -0.938 1.00 0.00 C ATOM 520 O ALA A 31 -9.126 -6.400 -0.668 1.00 0.00 O ATOM 521 CB ALA A 31 -5.589 -7.210 -0.431 1.00 0.00 C ATOM 0 H ALA A 31 -6.920 -9.372 -0.726 1.00 0.00 H new ATOM 0 HA ALA A 31 -7.168 -6.993 1.030 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -5.324 -6.153 -0.415 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -4.933 -7.758 0.245 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -5.474 -7.598 -1.443 1.00 0.00 H new ATOM 527 N TYR A 32 -7.421 -6.184 -2.055 1.00 0.00 N ATOM 528 CA TYR A 32 -8.225 -5.415 -3.050 1.00 0.00 C ATOM 529 C TYR A 32 -9.125 -4.401 -2.333 1.00 0.00 C ATOM 530 O TYR A 32 -10.332 -4.537 -2.312 1.00 0.00 O ATOM 531 CB TYR A 32 -9.082 -6.379 -3.877 1.00 0.00 C ATOM 532 CG TYR A 32 -8.178 -7.340 -4.621 1.00 0.00 C ATOM 533 CD1 TYR A 32 -7.507 -8.351 -3.923 1.00 0.00 C ATOM 534 CD2 TYR A 32 -8.006 -7.217 -6.007 1.00 0.00 C ATOM 535 CE1 TYR A 32 -6.669 -9.240 -4.608 1.00 0.00 C ATOM 536 CE2 TYR A 32 -7.168 -8.105 -6.692 1.00 0.00 C ATOM 537 CZ TYR A 32 -6.499 -9.116 -5.991 1.00 0.00 C ATOM 538 OH TYR A 32 -5.673 -9.993 -6.667 1.00 0.00 O ATOM 0 H TYR A 32 -6.448 -6.339 -2.321 1.00 0.00 H new ATOM 0 HA TYR A 32 -7.548 -4.876 -3.713 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -9.761 -6.930 -3.226 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -9.699 -5.822 -4.582 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -7.636 -8.446 -2.855 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -8.521 -6.436 -6.547 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -6.154 -10.021 -4.069 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -7.038 -8.010 -7.760 1.00 0.00 H new ATOM 0 HH TYR A 32 -5.668 -9.768 -7.621 1.00 0.00 H new ATOM 548 N PRO A 33 -8.535 -3.392 -1.744 1.00 0.00 N ATOM 549 CA PRO A 33 -9.291 -2.335 -1.007 1.00 0.00 C ATOM 550 C PRO A 33 -10.290 -1.596 -1.908 1.00 0.00 C ATOM 551 O PRO A 33 -10.048 -1.369 -3.079 1.00 0.00 O ATOM 552 CB PRO A 33 -8.195 -1.376 -0.490 1.00 0.00 C ATOM 553 CG PRO A 33 -6.922 -2.162 -0.549 1.00 0.00 C ATOM 554 CD PRO A 33 -7.086 -3.146 -1.706 1.00 0.00 C ATOM 0 HA PRO A 33 -9.897 -2.759 -0.206 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -8.133 -0.480 -1.108 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -8.408 -1.048 0.527 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -6.066 -1.507 -0.713 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -6.745 -2.689 0.389 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -6.725 -2.726 -2.645 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -6.527 -4.066 -1.533 1.00 0.00 H new ATOM 562 N SER A 34 -11.416 -1.232 -1.363 1.00 0.00 N ATOM 563 CA SER A 34 -12.447 -0.523 -2.169 1.00 0.00 C ATOM 564 C SER A 34 -12.051 0.945 -2.378 1.00 0.00 C ATOM 565 O SER A 34 -11.064 1.425 -1.854 1.00 0.00 O ATOM 566 CB SER A 34 -13.790 -0.596 -1.436 1.00 0.00 C ATOM 567 OG SER A 34 -14.360 -1.879 -1.645 1.00 0.00 O ATOM 0 H SER A 34 -11.668 -1.396 -0.388 1.00 0.00 H new ATOM 0 HA SER A 34 -12.529 -1.001 -3.145 1.00 0.00 H new ATOM 0 HB2 SER A 34 -13.648 -0.416 -0.370 1.00 0.00 H new ATOM 0 HB3 SER A 34 -14.462 0.179 -1.803 1.00 0.00 H new ATOM 0 HG SER A 34 -15.220 -1.935 -1.178 1.00 0.00 H new ATOM 573 N GLU A 35 -12.830 1.653 -3.150 1.00 0.00 N ATOM 574 CA GLU A 35 -12.537 3.090 -3.418 1.00 0.00 C ATOM 575 C GLU A 35 -12.512 3.862 -2.093 1.00 0.00 C ATOM 576 O GLU A 35 -11.847 4.872 -1.961 1.00 0.00 O ATOM 577 CB GLU A 35 -13.640 3.654 -4.316 1.00 0.00 C ATOM 578 CG GLU A 35 -13.630 2.939 -5.671 1.00 0.00 C ATOM 579 CD GLU A 35 -12.324 3.246 -6.406 1.00 0.00 C ATOM 580 OE1 GLU A 35 -11.689 4.227 -6.057 1.00 0.00 O ATOM 581 OE2 GLU A 35 -11.984 2.498 -7.307 1.00 0.00 O ATOM 0 H GLU A 35 -13.666 1.293 -3.611 1.00 0.00 H new ATOM 0 HA GLU A 35 -11.569 3.189 -3.909 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -14.611 3.528 -3.836 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -13.492 4.724 -4.459 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -13.733 1.864 -5.526 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -14.481 3.263 -6.270 1.00 0.00 H new ATOM 588 N GLN A 36 -13.234 3.395 -1.116 1.00 0.00 N ATOM 589 CA GLN A 36 -13.257 4.096 0.202 1.00 0.00 C ATOM 590 C GLN A 36 -11.861 4.062 0.832 1.00 0.00 C ATOM 591 O GLN A 36 -11.391 5.033 1.394 1.00 0.00 O ATOM 592 CB GLN A 36 -14.242 3.377 1.126 1.00 0.00 C ATOM 593 CG GLN A 36 -15.668 3.553 0.600 1.00 0.00 C ATOM 594 CD GLN A 36 -16.641 2.765 1.481 1.00 0.00 C ATOM 595 OE1 GLN A 36 -16.595 1.549 1.525 1.00 0.00 O ATOM 596 NE2 GLN A 36 -17.526 3.409 2.190 1.00 0.00 N ATOM 0 H GLN A 36 -13.812 2.556 -1.170 1.00 0.00 H new ATOM 0 HA GLN A 36 -13.562 5.133 0.059 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -13.994 2.317 1.183 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -14.165 3.777 2.137 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -15.938 4.609 0.597 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -15.732 3.205 -0.431 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -17.565 4.428 2.154 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -18.179 2.894 2.781 1.00 0.00 H new ATOM 605 N GLU A 37 -11.199 2.945 0.743 1.00 0.00 N ATOM 606 CA GLU A 37 -9.833 2.828 1.330 1.00 0.00 C ATOM 607 C GLU A 37 -8.842 3.649 0.500 1.00 0.00 C ATOM 608 O GLU A 37 -7.935 4.270 1.023 1.00 0.00 O ATOM 609 CB GLU A 37 -9.402 1.357 1.316 1.00 0.00 C ATOM 610 CG GLU A 37 -10.213 0.542 2.337 1.00 0.00 C ATOM 611 CD GLU A 37 -11.582 0.183 1.754 1.00 0.00 C ATOM 612 OE1 GLU A 37 -11.877 0.645 0.667 1.00 0.00 O ATOM 613 OE2 GLU A 37 -12.316 -0.534 2.411 1.00 0.00 O ATOM 0 H GLU A 37 -11.546 2.101 0.286 1.00 0.00 H new ATOM 0 HA GLU A 37 -9.846 3.202 2.354 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -9.542 0.942 0.318 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -8.339 1.282 1.546 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -9.672 -0.367 2.601 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -10.339 1.116 3.255 1.00 0.00 H new ATOM 620 N LYS A 38 -9.001 3.651 -0.793 1.00 0.00 N ATOM 621 CA LYS A 38 -8.064 4.424 -1.656 1.00 0.00 C ATOM 622 C LYS A 38 -8.145 5.912 -1.305 1.00 0.00 C ATOM 623 O LYS A 38 -7.143 6.586 -1.159 1.00 0.00 O ATOM 624 CB LYS A 38 -8.463 4.230 -3.119 1.00 0.00 C ATOM 625 CG LYS A 38 -8.167 2.792 -3.548 1.00 0.00 C ATOM 626 CD LYS A 38 -8.569 2.599 -5.015 1.00 0.00 C ATOM 627 CE LYS A 38 -8.303 1.153 -5.430 1.00 0.00 C ATOM 628 NZ LYS A 38 -6.833 0.903 -5.446 1.00 0.00 N ATOM 0 H LYS A 38 -9.738 3.152 -1.290 1.00 0.00 H new ATOM 0 HA LYS A 38 -7.045 4.071 -1.495 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -9.523 4.447 -3.249 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -7.915 4.928 -3.751 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -7.107 2.575 -3.420 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -8.715 2.093 -2.916 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -9.624 2.839 -5.149 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -8.004 3.281 -5.651 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -8.792 0.469 -4.736 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -8.726 0.963 -6.416 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -6.653 -0.094 -5.679 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -6.385 1.512 -6.161 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -6.434 1.117 -4.510 1.00 0.00 H new ATOM 642 N ALA A 39 -9.332 6.427 -1.161 1.00 0.00 N ATOM 643 CA ALA A 39 -9.484 7.864 -0.809 1.00 0.00 C ATOM 644 C ALA A 39 -9.017 8.083 0.630 1.00 0.00 C ATOM 645 O ALA A 39 -8.427 9.094 0.962 1.00 0.00 O ATOM 646 CB ALA A 39 -10.952 8.263 -0.935 1.00 0.00 C ATOM 0 H ALA A 39 -10.206 5.913 -1.272 1.00 0.00 H new ATOM 0 HA ALA A 39 -8.883 8.473 -1.484 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -11.066 9.316 -0.677 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -11.286 8.102 -1.960 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -11.553 7.657 -0.258 1.00 0.00 H new ATOM 652 N LEU A 40 -9.295 7.145 1.492 1.00 0.00 N ATOM 653 CA LEU A 40 -8.883 7.297 2.915 1.00 0.00 C ATOM 654 C LEU A 40 -7.355 7.345 3.005 1.00 0.00 C ATOM 655 O LEU A 40 -6.785 8.162 3.703 1.00 0.00 O ATOM 656 CB LEU A 40 -9.400 6.101 3.723 1.00 0.00 C ATOM 657 CG LEU A 40 -9.052 6.274 5.212 1.00 0.00 C ATOM 658 CD1 LEU A 40 -9.771 7.507 5.784 1.00 0.00 C ATOM 659 CD2 LEU A 40 -9.481 5.018 5.983 1.00 0.00 C ATOM 0 H LEU A 40 -9.789 6.280 1.273 1.00 0.00 H new ATOM 0 HA LEU A 40 -9.300 8.221 3.316 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -10.480 6.011 3.603 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -8.959 5.179 3.344 1.00 0.00 H new ATOM 0 HG LEU A 40 -7.976 6.416 5.315 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -9.517 7.620 6.838 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -9.457 8.397 5.238 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -10.849 7.380 5.682 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -9.236 5.137 7.038 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -10.556 4.874 5.874 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -8.956 4.150 5.585 1.00 0.00 H new ATOM 671 N LEU A 41 -6.691 6.470 2.306 1.00 0.00 N ATOM 672 CA LEU A 41 -5.202 6.455 2.344 1.00 0.00 C ATOM 673 C LEU A 41 -4.676 7.759 1.748 1.00 0.00 C ATOM 674 O LEU A 41 -3.741 8.357 2.246 1.00 0.00 O ATOM 675 CB LEU A 41 -4.688 5.270 1.529 1.00 0.00 C ATOM 676 CG LEU A 41 -5.026 3.954 2.250 1.00 0.00 C ATOM 677 CD1 LEU A 41 -4.738 2.771 1.316 1.00 0.00 C ATOM 678 CD2 LEU A 41 -4.196 3.821 3.550 1.00 0.00 C ATOM 0 H LEU A 41 -7.116 5.762 1.708 1.00 0.00 H new ATOM 0 HA LEU A 41 -4.856 6.360 3.373 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -5.138 5.277 0.536 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -3.610 5.353 1.391 1.00 0.00 H new ATOM 0 HG LEU A 41 -6.083 3.955 2.516 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -4.977 1.838 1.826 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -5.348 2.860 0.417 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -3.683 2.774 1.040 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -4.447 2.884 4.048 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -3.134 3.829 3.306 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -4.422 4.656 4.213 1.00 0.00 H new ATOM 690 N SER A 42 -5.278 8.201 0.682 1.00 0.00 N ATOM 691 CA SER A 42 -4.830 9.467 0.044 1.00 0.00 C ATOM 692 C SER A 42 -5.043 10.619 1.029 1.00 0.00 C ATOM 693 O SER A 42 -4.269 11.555 1.093 1.00 0.00 O ATOM 694 CB SER A 42 -5.656 9.710 -1.219 1.00 0.00 C ATOM 695 OG SER A 42 -7.033 9.786 -0.870 1.00 0.00 O ATOM 0 H SER A 42 -6.063 7.739 0.224 1.00 0.00 H new ATOM 0 HA SER A 42 -3.775 9.402 -0.221 1.00 0.00 H new ATOM 0 HB2 SER A 42 -5.340 10.634 -1.703 1.00 0.00 H new ATOM 0 HB3 SER A 42 -5.494 8.904 -1.935 1.00 0.00 H new ATOM 0 HG SER A 42 -7.164 9.416 0.028 1.00 0.00 H new ATOM 701 N GLN A 43 -6.095 10.552 1.797 1.00 0.00 N ATOM 702 CA GLN A 43 -6.371 11.629 2.788 1.00 0.00 C ATOM 703 C GLN A 43 -5.351 11.543 3.928 1.00 0.00 C ATOM 704 O GLN A 43 -4.812 12.536 4.377 1.00 0.00 O ATOM 705 CB GLN A 43 -7.779 11.436 3.354 1.00 0.00 C ATOM 706 CG GLN A 43 -8.085 12.544 4.363 1.00 0.00 C ATOM 707 CD GLN A 43 -9.546 12.444 4.810 1.00 0.00 C ATOM 708 OE1 GLN A 43 -10.344 11.780 4.177 1.00 0.00 O ATOM 709 NE2 GLN A 43 -9.931 13.080 5.881 1.00 0.00 N ATOM 0 H GLN A 43 -6.778 9.795 1.781 1.00 0.00 H new ATOM 0 HA GLN A 43 -6.296 12.603 2.305 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -8.511 11.453 2.547 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -7.858 10.461 3.835 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -7.424 12.457 5.225 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -7.898 13.520 3.915 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -9.261 13.637 6.412 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -10.902 13.021 6.188 1.00 0.00 H new ATOM 718 N GLN A 44 -5.085 10.356 4.397 1.00 0.00 N ATOM 719 CA GLN A 44 -4.102 10.190 5.504 1.00 0.00 C ATOM 720 C GLN A 44 -2.701 10.569 5.015 1.00 0.00 C ATOM 721 O GLN A 44 -1.949 11.240 5.699 1.00 0.00 O ATOM 722 CB GLN A 44 -4.098 8.727 5.955 1.00 0.00 C ATOM 723 CG GLN A 44 -5.412 8.401 6.668 1.00 0.00 C ATOM 724 CD GLN A 44 -5.444 6.916 7.040 1.00 0.00 C ATOM 725 OE1 GLN A 44 -4.479 6.202 6.839 1.00 0.00 O ATOM 726 NE2 GLN A 44 -6.523 6.416 7.577 1.00 0.00 N ATOM 0 H GLN A 44 -5.507 9.491 4.060 1.00 0.00 H new ATOM 0 HA GLN A 44 -4.381 10.837 6.336 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -3.969 8.072 5.094 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -3.256 8.545 6.623 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -5.511 9.012 7.565 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -6.257 8.642 6.022 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -7.332 7.013 7.746 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -6.557 5.428 7.828 1.00 0.00 H new ATOM 735 N THR A 45 -2.340 10.135 3.836 1.00 0.00 N ATOM 736 CA THR A 45 -0.996 10.449 3.293 1.00 0.00 C ATOM 737 C THR A 45 -1.078 11.682 2.401 1.00 0.00 C ATOM 738 O THR A 45 -2.143 12.151 2.048 1.00 0.00 O ATOM 739 CB THR A 45 -0.489 9.254 2.478 1.00 0.00 C ATOM 740 OG1 THR A 45 -1.353 9.038 1.373 1.00 0.00 O ATOM 741 CG2 THR A 45 -0.463 8.006 3.364 1.00 0.00 C ATOM 0 H THR A 45 -2.929 9.571 3.224 1.00 0.00 H new ATOM 0 HA THR A 45 -0.308 10.648 4.114 1.00 0.00 H new ATOM 0 HB THR A 45 0.518 9.459 2.116 1.00 0.00 H new ATOM 0 HG1 THR A 45 -2.090 8.452 1.644 1.00 0.00 H new ATOM 0 HG21 THR A 45 -0.103 7.156 2.785 1.00 0.00 H new ATOM 0 HG22 THR A 45 0.201 8.175 4.212 1.00 0.00 H new ATOM 0 HG23 THR A 45 -1.469 7.797 3.727 1.00 0.00 H new ATOM 749 N HIS A 46 0.053 12.208 2.035 1.00 0.00 N ATOM 750 CA HIS A 46 0.088 13.413 1.158 1.00 0.00 C ATOM 751 C HIS A 46 0.197 12.974 -0.306 1.00 0.00 C ATOM 752 O HIS A 46 0.429 13.774 -1.195 1.00 0.00 O ATOM 753 CB HIS A 46 1.300 14.274 1.541 1.00 0.00 C ATOM 754 CG HIS A 46 2.554 13.445 1.466 1.00 0.00 C ATOM 755 ND1 HIS A 46 2.856 12.477 2.412 1.00 0.00 N ATOM 756 CD2 HIS A 46 3.598 13.433 0.573 1.00 0.00 C ATOM 757 CE1 HIS A 46 4.036 11.929 2.068 1.00 0.00 C ATOM 758 NE2 HIS A 46 4.533 12.476 0.956 1.00 0.00 N ATOM 0 H HIS A 46 0.969 11.852 2.308 1.00 0.00 H new ATOM 0 HA HIS A 46 -0.825 13.995 1.286 1.00 0.00 H new ATOM 0 HB2 HIS A 46 1.377 15.130 0.870 1.00 0.00 H new ATOM 0 HB3 HIS A 46 1.174 14.670 2.549 1.00 0.00 H new ATOM 0 HD2 HIS A 46 3.681 14.070 -0.295 1.00 0.00 H new ATOM 0 HE1 HIS A 46 4.522 11.142 2.624 1.00 0.00 H new ATOM 0 HE2 HIS A 46 5.409 12.243 0.488 1.00 0.00 H new ATOM 766 N LEU A 47 0.030 11.702 -0.564 1.00 0.00 N ATOM 767 CA LEU A 47 0.128 11.196 -1.965 1.00 0.00 C ATOM 768 C LEU A 47 -1.249 11.224 -2.628 1.00 0.00 C ATOM 769 O LEU A 47 -2.273 11.189 -1.974 1.00 0.00 O ATOM 770 CB LEU A 47 0.658 9.760 -1.952 1.00 0.00 C ATOM 771 CG LEU A 47 2.016 9.716 -1.240 1.00 0.00 C ATOM 772 CD1 LEU A 47 2.519 8.271 -1.206 1.00 0.00 C ATOM 773 CD2 LEU A 47 3.033 10.600 -1.984 1.00 0.00 C ATOM 0 H LEU A 47 -0.171 10.990 0.138 1.00 0.00 H new ATOM 0 HA LEU A 47 0.809 11.834 -2.529 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -0.051 9.105 -1.445 1.00 0.00 H new ATOM 0 HB3 LEU A 47 0.759 9.390 -2.972 1.00 0.00 H new ATOM 0 HG LEU A 47 1.902 10.091 -0.223 1.00 0.00 H new ATOM 0 HD11 LEU A 47 3.484 8.234 -0.701 1.00 0.00 H new ATOM 0 HD12 LEU A 47 1.803 7.649 -0.668 1.00 0.00 H new ATOM 0 HD13 LEU A 47 2.628 7.900 -2.225 1.00 0.00 H new ATOM 0 HD21 LEU A 47 3.993 10.561 -1.470 1.00 0.00 H new ATOM 0 HD22 LEU A 47 3.153 10.237 -3.005 1.00 0.00 H new ATOM 0 HD23 LEU A 47 2.674 11.629 -2.005 1.00 0.00 H new ATOM 785 N SER A 48 -1.274 11.299 -3.931 1.00 0.00 N ATOM 786 CA SER A 48 -2.571 11.347 -4.661 1.00 0.00 C ATOM 787 C SER A 48 -3.213 9.957 -4.718 1.00 0.00 C ATOM 788 O SER A 48 -2.587 8.949 -4.455 1.00 0.00 O ATOM 789 CB SER A 48 -2.323 11.850 -6.083 1.00 0.00 C ATOM 790 OG SER A 48 -1.579 10.875 -6.799 1.00 0.00 O ATOM 0 H SER A 48 -0.445 11.329 -4.524 1.00 0.00 H new ATOM 0 HA SER A 48 -3.248 12.020 -4.135 1.00 0.00 H new ATOM 0 HB2 SER A 48 -3.272 12.042 -6.585 1.00 0.00 H new ATOM 0 HB3 SER A 48 -1.779 12.794 -6.058 1.00 0.00 H new ATOM 0 HG SER A 48 -1.419 11.192 -7.712 1.00 0.00 H new ATOM 796 N THR A 49 -4.469 9.911 -5.074 1.00 0.00 N ATOM 797 CA THR A 49 -5.189 8.611 -5.171 1.00 0.00 C ATOM 798 C THR A 49 -4.545 7.746 -6.258 1.00 0.00 C ATOM 799 O THR A 49 -4.368 6.554 -6.099 1.00 0.00 O ATOM 800 CB THR A 49 -6.649 8.872 -5.537 1.00 0.00 C ATOM 801 OG1 THR A 49 -7.267 9.622 -4.500 1.00 0.00 O ATOM 802 CG2 THR A 49 -7.381 7.543 -5.717 1.00 0.00 C ATOM 0 H THR A 49 -5.032 10.730 -5.304 1.00 0.00 H new ATOM 0 HA THR A 49 -5.133 8.093 -4.214 1.00 0.00 H new ATOM 0 HB THR A 49 -6.695 9.434 -6.470 1.00 0.00 H new ATOM 0 HG1 THR A 49 -8.204 9.792 -4.733 1.00 0.00 H new ATOM 0 HG21 THR A 49 -8.422 7.733 -5.978 1.00 0.00 H new ATOM 0 HG22 THR A 49 -6.906 6.971 -6.514 1.00 0.00 H new ATOM 0 HG23 THR A 49 -7.338 6.975 -4.788 1.00 0.00 H new ATOM 810 N LEU A 50 -4.210 8.335 -7.369 1.00 0.00 N ATOM 811 CA LEU A 50 -3.592 7.544 -8.470 1.00 0.00 C ATOM 812 C LEU A 50 -2.283 6.926 -7.980 1.00 0.00 C ATOM 813 O LEU A 50 -1.975 5.783 -8.260 1.00 0.00 O ATOM 814 CB LEU A 50 -3.303 8.469 -9.659 1.00 0.00 C ATOM 815 CG LEU A 50 -2.598 7.690 -10.783 1.00 0.00 C ATOM 816 CD1 LEU A 50 -3.452 6.486 -11.208 1.00 0.00 C ATOM 817 CD2 LEU A 50 -2.378 8.619 -11.984 1.00 0.00 C ATOM 0 H LEU A 50 -4.336 9.328 -7.564 1.00 0.00 H new ATOM 0 HA LEU A 50 -4.275 6.753 -8.778 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -4.234 8.895 -10.032 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -2.678 9.302 -9.337 1.00 0.00 H new ATOM 0 HG LEU A 50 -1.636 7.328 -10.420 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -2.943 5.942 -12.004 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -3.600 5.825 -10.354 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -4.420 6.835 -11.568 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -1.879 8.070 -12.782 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -3.340 8.985 -12.342 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -1.759 9.464 -11.682 1.00 0.00 H new ATOM 829 N GLN A 51 -1.506 7.677 -7.254 1.00 0.00 N ATOM 830 CA GLN A 51 -0.213 7.141 -6.744 1.00 0.00 C ATOM 831 C GLN A 51 -0.489 5.971 -5.796 1.00 0.00 C ATOM 832 O GLN A 51 0.213 4.977 -5.793 1.00 0.00 O ATOM 833 CB GLN A 51 0.520 8.251 -5.991 1.00 0.00 C ATOM 834 CG GLN A 51 1.029 9.303 -6.979 1.00 0.00 C ATOM 835 CD GLN A 51 2.160 8.713 -7.822 1.00 0.00 C ATOM 836 OE1 GLN A 51 2.175 8.865 -9.029 1.00 0.00 O ATOM 837 NE2 GLN A 51 3.113 8.041 -7.237 1.00 0.00 N ATOM 0 H GLN A 51 -1.710 8.641 -6.991 1.00 0.00 H new ATOM 0 HA GLN A 51 0.401 6.794 -7.575 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -0.150 8.714 -5.266 1.00 0.00 H new ATOM 0 HB3 GLN A 51 1.355 7.832 -5.430 1.00 0.00 H new ATOM 0 HG2 GLN A 51 0.215 9.633 -7.625 1.00 0.00 H new ATOM 0 HG3 GLN A 51 1.384 10.181 -6.439 1.00 0.00 H new ATOM 0 HE21 GLN A 51 3.100 7.914 -6.225 1.00 0.00 H new ATOM 0 HE22 GLN A 51 3.871 7.643 -7.792 1.00 0.00 H new ATOM 846 N VAL A 52 -1.509 6.081 -4.993 1.00 0.00 N ATOM 847 CA VAL A 52 -1.841 4.977 -4.047 1.00 0.00 C ATOM 848 C VAL A 52 -2.246 3.731 -4.843 1.00 0.00 C ATOM 849 O VAL A 52 -1.836 2.626 -4.545 1.00 0.00 O ATOM 850 CB VAL A 52 -3.003 5.411 -3.152 1.00 0.00 C ATOM 851 CG1 VAL A 52 -3.462 4.230 -2.292 1.00 0.00 C ATOM 852 CG2 VAL A 52 -2.550 6.556 -2.243 1.00 0.00 C ATOM 0 H VAL A 52 -2.130 6.889 -4.950 1.00 0.00 H new ATOM 0 HA VAL A 52 -0.972 4.748 -3.430 1.00 0.00 H new ATOM 0 HB VAL A 52 -3.831 5.747 -3.777 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -4.290 4.543 -1.656 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -3.789 3.415 -2.938 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -2.634 3.890 -1.669 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -3.379 6.864 -1.606 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -1.720 6.220 -1.621 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -2.228 7.400 -2.853 1.00 0.00 H new ATOM 862 N CYS A 53 -3.054 3.906 -5.852 1.00 0.00 N ATOM 863 CA CYS A 53 -3.493 2.739 -6.674 1.00 0.00 C ATOM 864 C CYS A 53 -2.277 2.103 -7.359 1.00 0.00 C ATOM 865 O CYS A 53 -2.118 0.896 -7.380 1.00 0.00 O ATOM 866 CB CYS A 53 -4.498 3.225 -7.733 1.00 0.00 C ATOM 867 SG CYS A 53 -5.729 1.933 -8.053 1.00 0.00 S ATOM 0 H CYS A 53 -3.431 4.808 -6.145 1.00 0.00 H new ATOM 0 HA CYS A 53 -3.967 1.993 -6.036 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -4.992 4.133 -7.388 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -3.975 3.477 -8.655 1.00 0.00 H new ATOM 0 HG CYS A 53 -6.904 2.354 -7.690 1.00 0.00 H new ATOM 873 N ASN A 54 -1.422 2.910 -7.921 1.00 0.00 N ATOM 874 CA ASN A 54 -0.219 2.362 -8.608 1.00 0.00 C ATOM 875 C ASN A 54 0.672 1.657 -7.581 1.00 0.00 C ATOM 876 O ASN A 54 1.213 0.597 -7.828 1.00 0.00 O ATOM 877 CB ASN A 54 0.559 3.514 -9.245 1.00 0.00 C ATOM 878 CG ASN A 54 -0.217 4.072 -10.439 1.00 0.00 C ATOM 879 OD1 ASN A 54 -0.935 5.045 -10.311 1.00 0.00 O ATOM 880 ND2 ASN A 54 -0.097 3.499 -11.605 1.00 0.00 N ATOM 0 H ASN A 54 -1.504 3.927 -7.935 1.00 0.00 H new ATOM 0 HA ASN A 54 -0.523 1.652 -9.377 1.00 0.00 H new ATOM 0 HB2 ASN A 54 0.727 4.301 -8.510 1.00 0.00 H new ATOM 0 HB3 ASN A 54 1.540 3.166 -9.569 1.00 0.00 H new ATOM 0 HD21 ASN A 54 -0.605 3.867 -12.409 1.00 0.00 H new ATOM 0 HD22 ASN A 54 0.505 2.683 -11.713 1.00 0.00 H new ATOM 887 N TRP A 55 0.819 2.249 -6.430 1.00 0.00 N ATOM 888 CA TRP A 55 1.665 1.634 -5.366 1.00 0.00 C ATOM 889 C TRP A 55 1.011 0.335 -4.889 1.00 0.00 C ATOM 890 O TRP A 55 1.672 -0.643 -4.603 1.00 0.00 O ATOM 891 CB TRP A 55 1.782 2.607 -4.194 1.00 0.00 C ATOM 892 CG TRP A 55 2.744 2.066 -3.186 1.00 0.00 C ATOM 893 CD1 TRP A 55 4.052 2.397 -3.111 1.00 0.00 C ATOM 894 CD2 TRP A 55 2.503 1.104 -2.119 1.00 0.00 C ATOM 895 NE1 TRP A 55 4.629 1.706 -2.059 1.00 0.00 N ATOM 896 CE2 TRP A 55 3.715 0.891 -1.420 1.00 0.00 C ATOM 897 CE3 TRP A 55 1.362 0.400 -1.698 1.00 0.00 C ATOM 898 CZ2 TRP A 55 3.791 0.017 -0.335 1.00 0.00 C ATOM 899 CZ3 TRP A 55 1.434 -0.482 -0.608 1.00 0.00 C ATOM 900 CH2 TRP A 55 2.646 -0.676 0.070 1.00 0.00 C ATOM 0 H TRP A 55 0.388 3.138 -6.177 1.00 0.00 H new ATOM 0 HA TRP A 55 2.657 1.417 -5.761 1.00 0.00 H new ATOM 0 HB2 TRP A 55 2.121 3.580 -4.549 1.00 0.00 H new ATOM 0 HB3 TRP A 55 0.805 2.758 -3.735 1.00 0.00 H new ATOM 0 HD1 TRP A 55 4.564 3.088 -3.765 1.00 0.00 H new ATOM 0 HE1 TRP A 55 5.609 1.789 -1.789 1.00 0.00 H new ATOM 0 HE3 TRP A 55 0.424 0.538 -2.216 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 4.726 -0.123 0.187 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 0.550 -1.015 -0.290 1.00 0.00 H new ATOM 0 HH2 TRP A 55 2.695 -1.360 0.904 1.00 0.00 H new ATOM 911 N PHE A 56 -0.288 0.329 -4.790 1.00 0.00 N ATOM 912 CA PHE A 56 -1.010 -0.893 -4.329 1.00 0.00 C ATOM 913 C PHE A 56 -0.737 -2.056 -5.290 1.00 0.00 C ATOM 914 O PHE A 56 -0.458 -3.165 -4.877 1.00 0.00 O ATOM 915 CB PHE A 56 -2.511 -0.595 -4.307 1.00 0.00 C ATOM 916 CG PHE A 56 -3.284 -1.855 -3.986 1.00 0.00 C ATOM 917 CD1 PHE A 56 -3.294 -2.354 -2.679 1.00 0.00 C ATOM 918 CD2 PHE A 56 -3.989 -2.523 -4.996 1.00 0.00 C ATOM 919 CE1 PHE A 56 -4.008 -3.520 -2.380 1.00 0.00 C ATOM 920 CE2 PHE A 56 -4.703 -3.690 -4.697 1.00 0.00 C ATOM 921 CZ PHE A 56 -4.712 -4.189 -3.389 1.00 0.00 C ATOM 0 H PHE A 56 -0.887 1.124 -5.010 1.00 0.00 H new ATOM 0 HA PHE A 56 -0.665 -1.169 -3.332 1.00 0.00 H new ATOM 0 HB2 PHE A 56 -2.727 0.173 -3.564 1.00 0.00 H new ATOM 0 HB3 PHE A 56 -2.826 -0.201 -5.273 1.00 0.00 H new ATOM 0 HD1 PHE A 56 -2.751 -1.839 -1.900 1.00 0.00 H new ATOM 0 HD2 PHE A 56 -3.982 -2.138 -6.005 1.00 0.00 H new ATOM 0 HE1 PHE A 56 -4.016 -3.904 -1.371 1.00 0.00 H new ATOM 0 HE2 PHE A 56 -5.247 -4.205 -5.475 1.00 0.00 H new ATOM 0 HZ PHE A 56 -5.262 -5.090 -3.158 1.00 0.00 H new ATOM 931 N ILE A 57 -0.832 -1.814 -6.566 1.00 0.00 N ATOM 932 CA ILE A 57 -0.593 -2.911 -7.550 1.00 0.00 C ATOM 933 C ILE A 57 0.851 -3.416 -7.437 1.00 0.00 C ATOM 934 O ILE A 57 1.104 -4.604 -7.351 1.00 0.00 O ATOM 935 CB ILE A 57 -0.813 -2.360 -8.961 1.00 0.00 C ATOM 936 CG1 ILE A 57 -2.280 -1.961 -9.140 1.00 0.00 C ATOM 937 CG2 ILE A 57 -0.446 -3.432 -9.992 1.00 0.00 C ATOM 938 CD1 ILE A 57 -2.446 -1.182 -10.448 1.00 0.00 C ATOM 0 H ILE A 57 -1.064 -0.908 -6.972 1.00 0.00 H new ATOM 0 HA ILE A 57 -1.278 -3.734 -7.347 1.00 0.00 H new ATOM 0 HB ILE A 57 -0.182 -1.483 -9.106 1.00 0.00 H new ATOM 0 HG12 ILE A 57 -2.910 -2.850 -9.152 1.00 0.00 H new ATOM 0 HG13 ILE A 57 -2.607 -1.351 -8.298 1.00 0.00 H new ATOM 0 HG21 ILE A 57 -0.603 -3.039 -10.997 1.00 0.00 H new ATOM 0 HG22 ILE A 57 0.601 -3.710 -9.870 1.00 0.00 H new ATOM 0 HG23 ILE A 57 -1.075 -4.310 -9.843 1.00 0.00 H new ATOM 0 HD11 ILE A 57 -3.491 -0.899 -10.573 1.00 0.00 H new ATOM 0 HD12 ILE A 57 -1.828 -0.284 -10.418 1.00 0.00 H new ATOM 0 HD13 ILE A 57 -2.137 -1.807 -11.286 1.00 0.00 H new ATOM 950 N ASN A 58 1.798 -2.521 -7.446 1.00 0.00 N ATOM 951 CA ASN A 58 3.230 -2.934 -7.349 1.00 0.00 C ATOM 952 C ASN A 58 3.528 -3.491 -5.953 1.00 0.00 C ATOM 953 O ASN A 58 4.222 -4.478 -5.797 1.00 0.00 O ATOM 954 CB ASN A 58 4.110 -1.713 -7.609 1.00 0.00 C ATOM 955 CG ASN A 58 5.578 -2.078 -7.397 1.00 0.00 C ATOM 956 OD1 ASN A 58 6.152 -1.766 -6.370 1.00 0.00 O ATOM 957 ND2 ASN A 58 6.219 -2.726 -8.329 1.00 0.00 N ATOM 0 H ASN A 58 1.643 -1.515 -7.517 1.00 0.00 H new ATOM 0 HA ASN A 58 3.435 -3.711 -8.086 1.00 0.00 H new ATOM 0 HB2 ASN A 58 3.958 -1.354 -8.627 1.00 0.00 H new ATOM 0 HB3 ASN A 58 3.827 -0.901 -6.939 1.00 0.00 H new ATOM 0 HD21 ASN A 58 7.200 -2.971 -8.197 1.00 0.00 H new ATOM 0 HD22 ASN A 58 5.739 -2.988 -9.190 1.00 0.00 H new ATOM 964 N ALA A 59 3.018 -2.854 -4.941 1.00 0.00 N ATOM 965 CA ALA A 59 3.271 -3.325 -3.550 1.00 0.00 C ATOM 966 C ALA A 59 2.593 -4.677 -3.319 1.00 0.00 C ATOM 967 O ALA A 59 3.126 -5.550 -2.664 1.00 0.00 O ATOM 968 CB ALA A 59 2.698 -2.308 -2.567 1.00 0.00 C ATOM 0 H ALA A 59 2.433 -2.022 -5.015 1.00 0.00 H new ATOM 0 HA ALA A 59 4.345 -3.432 -3.400 1.00 0.00 H new ATOM 0 HB1 ALA A 59 2.879 -2.646 -1.547 1.00 0.00 H new ATOM 0 HB2 ALA A 59 3.180 -1.342 -2.720 1.00 0.00 H new ATOM 0 HB3 ALA A 59 1.625 -2.208 -2.731 1.00 0.00 H new ATOM 974 N ARG A 60 1.415 -4.852 -3.845 1.00 0.00 N ATOM 975 CA ARG A 60 0.692 -6.141 -3.653 1.00 0.00 C ATOM 976 C ARG A 60 1.465 -7.278 -4.334 1.00 0.00 C ATOM 977 O ARG A 60 1.622 -8.357 -3.789 1.00 0.00 O ATOM 978 CB ARG A 60 -0.700 -6.023 -4.280 1.00 0.00 C ATOM 979 CG ARG A 60 -1.498 -7.305 -4.024 1.00 0.00 C ATOM 980 CD ARG A 60 -2.909 -7.161 -4.609 1.00 0.00 C ATOM 981 NE ARG A 60 -2.826 -7.035 -6.094 1.00 0.00 N ATOM 982 CZ ARG A 60 -3.892 -6.745 -6.796 1.00 0.00 C ATOM 983 NH1 ARG A 60 -5.036 -6.550 -6.199 1.00 0.00 N ATOM 984 NH2 ARG A 60 -3.810 -6.648 -8.094 1.00 0.00 N ATOM 0 H ARG A 60 0.919 -4.156 -4.402 1.00 0.00 H new ATOM 0 HA ARG A 60 0.605 -6.359 -2.588 1.00 0.00 H new ATOM 0 HB2 ARG A 60 -1.227 -5.166 -3.859 1.00 0.00 H new ATOM 0 HB3 ARG A 60 -0.612 -5.847 -5.352 1.00 0.00 H new ATOM 0 HG2 ARG A 60 -0.991 -8.157 -4.477 1.00 0.00 H new ATOM 0 HG3 ARG A 60 -1.556 -7.501 -2.953 1.00 0.00 H new ATOM 0 HD2 ARG A 60 -3.515 -8.027 -4.341 1.00 0.00 H new ATOM 0 HD3 ARG A 60 -3.401 -6.285 -4.187 1.00 0.00 H new ATOM 0 HE ARG A 60 -1.932 -7.176 -6.565 1.00 0.00 H new ATOM 0 HH11 ARG A 60 -5.100 -6.623 -5.184 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -5.866 -6.324 -6.748 1.00 0.00 H new ATOM 0 HH21 ARG A 60 -2.916 -6.798 -8.561 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -4.640 -6.422 -8.642 1.00 0.00 H new ATOM 998 N ARG A 61 1.938 -7.042 -5.525 1.00 0.00 N ATOM 999 CA ARG A 61 2.690 -8.096 -6.263 1.00 0.00 C ATOM 1000 C ARG A 61 4.143 -8.149 -5.778 1.00 0.00 C ATOM 1001 O ARG A 61 4.886 -9.049 -6.120 1.00 0.00 O ATOM 1002 CB ARG A 61 2.666 -7.775 -7.758 1.00 0.00 C ATOM 1003 CG ARG A 61 1.246 -7.957 -8.303 1.00 0.00 C ATOM 1004 CD ARG A 61 1.222 -7.607 -9.793 1.00 0.00 C ATOM 1005 NE ARG A 61 -0.167 -7.748 -10.321 1.00 0.00 N ATOM 1006 CZ ARG A 61 -0.605 -8.904 -10.748 1.00 0.00 C ATOM 1007 NH1 ARG A 61 0.170 -9.955 -10.712 1.00 0.00 N ATOM 1008 NH2 ARG A 61 -1.819 -9.009 -11.212 1.00 0.00 N ATOM 0 H ARG A 61 1.836 -6.158 -6.023 1.00 0.00 H new ATOM 0 HA ARG A 61 2.221 -9.063 -6.081 1.00 0.00 H new ATOM 0 HB2 ARG A 61 3.002 -6.752 -7.925 1.00 0.00 H new ATOM 0 HB3 ARG A 61 3.357 -8.428 -8.291 1.00 0.00 H new ATOM 0 HG2 ARG A 61 0.917 -8.986 -8.155 1.00 0.00 H new ATOM 0 HG3 ARG A 61 0.551 -7.319 -7.757 1.00 0.00 H new ATOM 0 HD2 ARG A 61 1.576 -6.587 -9.943 1.00 0.00 H new ATOM 0 HD3 ARG A 61 1.898 -8.263 -10.341 1.00 0.00 H new ATOM 0 HE ARG A 61 -0.781 -6.934 -10.349 1.00 0.00 H new ATOM 0 HH11 ARG A 61 1.120 -9.876 -10.350 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -0.175 -10.855 -11.046 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -2.426 -8.190 -11.242 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -2.161 -9.910 -11.545 1.00 0.00 H new ATOM 1022 N ARG A 62 4.559 -7.185 -4.995 1.00 0.00 N ATOM 1023 CA ARG A 62 5.969 -7.162 -4.489 1.00 0.00 C ATOM 1024 C ARG A 62 6.006 -7.608 -3.023 1.00 0.00 C ATOM 1025 O ARG A 62 7.007 -8.100 -2.535 1.00 0.00 O ATOM 1026 CB ARG A 62 6.518 -5.739 -4.599 1.00 0.00 C ATOM 1027 CG ARG A 62 7.984 -5.717 -4.157 1.00 0.00 C ATOM 1028 CD ARG A 62 8.564 -4.314 -4.361 1.00 0.00 C ATOM 1029 NE ARG A 62 8.638 -4.017 -5.819 1.00 0.00 N ATOM 1030 CZ ARG A 62 8.859 -2.798 -6.240 1.00 0.00 C ATOM 1031 NH1 ARG A 62 9.015 -1.826 -5.383 1.00 0.00 N ATOM 1032 NH2 ARG A 62 8.920 -2.555 -7.519 1.00 0.00 N ATOM 0 H ARG A 62 3.979 -6.407 -4.682 1.00 0.00 H new ATOM 0 HA ARG A 62 6.577 -7.842 -5.085 1.00 0.00 H new ATOM 0 HB2 ARG A 62 6.432 -5.384 -5.626 1.00 0.00 H new ATOM 0 HB3 ARG A 62 5.930 -5.063 -3.978 1.00 0.00 H new ATOM 0 HG2 ARG A 62 8.062 -6.004 -3.108 1.00 0.00 H new ATOM 0 HG3 ARG A 62 8.558 -6.445 -4.730 1.00 0.00 H new ATOM 0 HD2 ARG A 62 7.941 -3.574 -3.859 1.00 0.00 H new ATOM 0 HD3 ARG A 62 9.556 -4.250 -3.915 1.00 0.00 H new ATOM 0 HE ARG A 62 8.515 -4.771 -6.495 1.00 0.00 H new ATOM 0 HH11 ARG A 62 8.965 -2.016 -4.382 1.00 0.00 H new ATOM 0 HH12 ARG A 62 9.187 -0.877 -5.714 1.00 0.00 H new ATOM 0 HH21 ARG A 62 8.796 -3.314 -8.189 1.00 0.00 H new ATOM 0 HH22 ARG A 62 9.092 -1.606 -7.850 1.00 0.00 H new ATOM 1046 N LEU A 63 4.931 -7.423 -2.310 1.00 0.00 N ATOM 1047 CA LEU A 63 4.903 -7.819 -0.869 1.00 0.00 C ATOM 1048 C LEU A 63 4.493 -9.286 -0.705 1.00 0.00 C ATOM 1049 O LEU A 63 5.109 -10.035 0.028 1.00 0.00 O ATOM 1050 CB LEU A 63 3.887 -6.939 -0.133 1.00 0.00 C ATOM 1051 CG LEU A 63 4.422 -5.506 -0.006 1.00 0.00 C ATOM 1052 CD1 LEU A 63 3.278 -4.572 0.408 1.00 0.00 C ATOM 1053 CD2 LEU A 63 5.549 -5.436 1.048 1.00 0.00 C ATOM 0 H LEU A 63 4.066 -7.013 -2.662 1.00 0.00 H new ATOM 0 HA LEU A 63 5.903 -7.689 -0.456 1.00 0.00 H new ATOM 0 HB2 LEU A 63 2.940 -6.935 -0.673 1.00 0.00 H new ATOM 0 HB3 LEU A 63 3.688 -7.350 0.857 1.00 0.00 H new ATOM 0 HG LEU A 63 4.826 -5.196 -0.970 1.00 0.00 H new ATOM 0 HD11 LEU A 63 3.655 -3.553 0.499 1.00 0.00 H new ATOM 0 HD12 LEU A 63 2.492 -4.602 -0.347 1.00 0.00 H new ATOM 0 HD13 LEU A 63 2.873 -4.896 1.367 1.00 0.00 H new ATOM 0 HD21 LEU A 63 5.914 -4.412 1.123 1.00 0.00 H new ATOM 0 HD22 LEU A 63 5.162 -5.755 2.016 1.00 0.00 H new ATOM 0 HD23 LEU A 63 6.367 -6.092 0.750 1.00 0.00 H new ATOM 1065 N LEU A 64 3.442 -9.693 -1.353 1.00 0.00 N ATOM 1066 CA LEU A 64 2.971 -11.099 -1.196 1.00 0.00 C ATOM 1067 C LEU A 64 4.130 -12.102 -1.373 1.00 0.00 C ATOM 1068 O LEU A 64 4.319 -12.975 -0.552 1.00 0.00 O ATOM 1069 CB LEU A 64 1.837 -11.373 -2.217 1.00 0.00 C ATOM 1070 CG LEU A 64 0.503 -11.621 -1.500 1.00 0.00 C ATOM 1071 CD1 LEU A 64 0.005 -10.317 -0.863 1.00 0.00 C ATOM 1072 CD2 LEU A 64 -0.527 -12.124 -2.515 1.00 0.00 C ATOM 0 H LEU A 64 2.887 -9.116 -1.985 1.00 0.00 H new ATOM 0 HA LEU A 64 2.585 -11.233 -0.185 1.00 0.00 H new ATOM 0 HB2 LEU A 64 1.738 -10.524 -2.894 1.00 0.00 H new ATOM 0 HB3 LEU A 64 2.093 -12.239 -2.827 1.00 0.00 H new ATOM 0 HG LEU A 64 0.643 -12.368 -0.718 1.00 0.00 H new ATOM 0 HD11 LEU A 64 -0.942 -10.499 -0.355 1.00 0.00 H new ATOM 0 HD12 LEU A 64 0.741 -9.960 -0.142 1.00 0.00 H new ATOM 0 HD13 LEU A 64 -0.137 -9.564 -1.639 1.00 0.00 H new ATOM 0 HD21 LEU A 64 -1.477 -12.302 -2.011 1.00 0.00 H new ATOM 0 HD22 LEU A 64 -0.665 -11.375 -3.295 1.00 0.00 H new ATOM 0 HD23 LEU A 64 -0.174 -13.053 -2.962 1.00 0.00 H new ATOM 1084 N PRO A 65 4.889 -12.002 -2.428 1.00 0.00 N ATOM 1085 CA PRO A 65 6.013 -12.951 -2.673 1.00 0.00 C ATOM 1086 C PRO A 65 6.979 -13.014 -1.482 1.00 0.00 C ATOM 1087 O PRO A 65 7.377 -14.074 -1.036 1.00 0.00 O ATOM 1088 CB PRO A 65 6.724 -12.374 -3.911 1.00 0.00 C ATOM 1089 CG PRO A 65 5.712 -11.503 -4.587 1.00 0.00 C ATOM 1090 CD PRO A 65 4.780 -10.988 -3.487 1.00 0.00 C ATOM 0 HA PRO A 65 5.658 -13.972 -2.816 1.00 0.00 H new ATOM 0 HB2 PRO A 65 7.606 -11.801 -3.625 1.00 0.00 H new ATOM 0 HB3 PRO A 65 7.062 -13.169 -4.575 1.00 0.00 H new ATOM 0 HG2 PRO A 65 6.196 -10.675 -5.105 1.00 0.00 H new ATOM 0 HG3 PRO A 65 5.155 -12.065 -5.336 1.00 0.00 H new ATOM 0 HD2 PRO A 65 5.087 -10.004 -3.131 1.00 0.00 H new ATOM 0 HD3 PRO A 65 3.755 -10.892 -3.844 1.00 0.00 H new