USER MOD reduce.3.24.130724 H: found=0, std=0, add=491, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 487 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 CYS SG : rot -87:sc= -0.885 USER MOD Set 1.2: A 42 CYS SG : rot 69:sc= 0.273 USER MOD Set 1.3: A 69 CYS SG : rot -135:sc= 0.741 USER MOD Set 1.4: A 72 CYS SG : rot -110:sc= -1.2 USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=-0.013) USER MOD Single : A 14 GLN : amide:sc= -0.13 K(o=-0.13,f=-1) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 22 ASN : amide:sc= -0.386 X(o=-0.39,f=-0.4) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 THR OG1 : rot 160:sc= -0.769 USER MOD Single : A 41 SER OG : rot 54:sc= 0.376 USER MOD Single : A 46 HIS : no HD1:sc= -1.23 K(o=-1.2,f=-2) USER MOD Single : A 51 ASN : amide:sc= 0 X(o=0,f=-0.0083) USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 55 TYR OH : rot 177:sc= -0.863 USER MOD Single : A 57 ASN : amide:sc= -2.42! C(o=-2.4!,f=-8!) USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 70 LYS NZ :NH3+ 154:sc= -0.411 (180deg=-1.62!) USER MOD Single : A 73 GLN : amide:sc= -1.31! K(o=-1.3!,f=-0.81) USER MOD ----------------------------------------------------------------- ATOM 131 N ASP A 9 -6.920 -8.453 13.558 1.00 0.00 N ATOM 132 CA ASP A 9 -6.874 -8.010 12.158 1.00 0.00 C ATOM 133 C ASP A 9 -8.194 -7.324 11.742 1.00 0.00 C ATOM 134 O ASP A 9 -8.228 -6.588 10.755 1.00 0.00 O ATOM 135 CB ASP A 9 -6.557 -9.212 11.244 1.00 0.00 C ATOM 136 CG ASP A 9 -5.437 -10.105 11.794 1.00 0.00 C ATOM 137 OD1 ASP A 9 -4.512 -9.544 12.422 1.00 0.00 O ATOM 138 OD2 ASP A 9 -5.520 -11.335 11.575 1.00 0.00 O ATOM 0 HA ASP A 9 -6.082 -7.269 12.052 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -7.459 -9.810 11.113 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -6.271 -8.846 10.258 1.00 0.00 H new ATOM 143 N ASP A 10 -9.274 -7.554 12.513 1.00 0.00 N ATOM 144 CA ASP A 10 -10.543 -6.812 12.449 1.00 0.00 C ATOM 145 C ASP A 10 -10.295 -5.291 12.395 1.00 0.00 C ATOM 146 O ASP A 10 -10.390 -4.652 11.341 1.00 0.00 O ATOM 147 CB ASP A 10 -11.420 -7.205 13.660 1.00 0.00 C ATOM 148 CG ASP A 10 -12.091 -8.574 13.508 1.00 0.00 C ATOM 149 OD1 ASP A 10 -11.595 -9.370 12.680 1.00 0.00 O ATOM 150 OD2 ASP A 10 -13.087 -8.807 14.227 1.00 0.00 O ATOM 0 H ASP A 10 -9.285 -8.288 13.222 1.00 0.00 H new ATOM 0 HA ASP A 10 -11.071 -7.076 11.533 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -10.804 -7.209 14.559 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -12.189 -6.446 13.804 1.00 0.00 H new ATOM 155 N GLN A 11 -9.970 -4.687 13.561 1.00 0.00 N ATOM 156 CA GLN A 11 -9.898 -3.229 13.740 1.00 0.00 C ATOM 157 C GLN A 11 -8.584 -2.679 13.148 1.00 0.00 C ATOM 158 O GLN A 11 -8.496 -1.493 12.830 1.00 0.00 O ATOM 159 CB GLN A 11 -10.024 -2.869 15.237 1.00 0.00 C ATOM 160 CG GLN A 11 -10.670 -3.961 16.108 1.00 0.00 C ATOM 161 CD GLN A 11 -11.221 -3.470 17.455 1.00 0.00 C ATOM 162 OE1 GLN A 11 -12.067 -2.578 17.481 1.00 0.00 O ATOM 163 NE2 GLN A 11 -10.769 -4.042 18.575 1.00 0.00 N ATOM 0 H GLN A 11 -9.749 -5.209 14.409 1.00 0.00 H new ATOM 0 HA GLN A 11 -10.728 -2.766 13.206 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -9.031 -2.651 15.629 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -10.611 -1.955 15.329 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -11.482 -4.421 15.545 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -9.931 -4.740 16.296 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -10.067 -4.780 18.523 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -11.126 -3.741 19.482 1.00 0.00 H new ATOM 172 N ARG A 12 -7.567 -3.549 12.973 1.00 0.00 N ATOM 173 CA ARG A 12 -6.427 -3.334 12.069 1.00 0.00 C ATOM 174 C ARG A 12 -6.924 -2.741 10.726 1.00 0.00 C ATOM 175 O ARG A 12 -6.566 -1.645 10.301 1.00 0.00 O ATOM 176 CB ARG A 12 -5.706 -4.672 11.815 1.00 0.00 C ATOM 177 CG ARG A 12 -4.780 -5.115 12.954 1.00 0.00 C ATOM 178 CD ARG A 12 -3.666 -4.097 13.225 1.00 0.00 C ATOM 179 NE ARG A 12 -3.981 -3.280 14.408 1.00 0.00 N ATOM 180 CZ ARG A 12 -3.095 -2.616 15.172 1.00 0.00 C ATOM 181 NH1 ARG A 12 -1.776 -2.681 14.933 1.00 0.00 N ATOM 182 NH2 ARG A 12 -3.540 -1.870 16.194 1.00 0.00 N ATOM 0 H ARG A 12 -7.518 -4.439 13.469 1.00 0.00 H new ATOM 0 HA ARG A 12 -5.731 -2.634 12.531 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -6.453 -5.448 11.647 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -5.122 -4.588 10.899 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -5.367 -5.259 13.861 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -4.336 -6.079 12.705 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -2.721 -4.618 13.378 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -3.537 -3.452 12.356 1.00 0.00 H new ATOM 0 HE ARG A 12 -4.963 -3.211 14.673 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -1.425 -3.243 14.158 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -1.124 -2.168 15.527 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -4.540 -1.811 16.385 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -2.878 -1.362 16.781 1.00 0.00 H new ATOM 196 N TRP A 13 -7.821 -3.531 10.069 1.00 0.00 N ATOM 197 CA TRP A 13 -8.477 -3.134 8.818 1.00 0.00 C ATOM 198 C TRP A 13 -9.495 -1.998 9.045 1.00 0.00 C ATOM 199 O TRP A 13 -9.852 -1.303 8.088 1.00 0.00 O ATOM 200 CB TRP A 13 -9.157 -4.342 8.130 1.00 0.00 C ATOM 201 CG TRP A 13 -9.408 -4.132 6.659 1.00 0.00 C ATOM 202 CD1 TRP A 13 -10.612 -4.096 6.044 1.00 0.00 C ATOM 203 CD2 TRP A 13 -8.422 -3.839 5.620 1.00 0.00 C ATOM 204 NE1 TRP A 13 -10.453 -3.784 4.710 1.00 0.00 N ATOM 205 CE2 TRP A 13 -9.122 -3.605 4.392 1.00 0.00 C ATOM 206 CE3 TRP A 13 -7.009 -3.749 5.583 1.00 0.00 C ATOM 207 CZ2 TRP A 13 -8.453 -3.257 3.205 1.00 0.00 C ATOM 208 CZ3 TRP A 13 -6.322 -3.501 4.371 1.00 0.00 C ATOM 209 CH2 TRP A 13 -7.043 -3.241 3.187 1.00 0.00 C ATOM 0 H TRP A 13 -8.099 -4.454 10.402 1.00 0.00 H new ATOM 0 HA TRP A 13 -7.698 -2.758 8.155 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -8.531 -5.225 8.261 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -10.105 -4.547 8.627 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -11.560 -4.284 6.527 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -11.221 -3.697 4.044 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -6.446 -3.872 6.496 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -9.013 -3.005 2.317 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -5.242 -3.511 4.353 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -6.516 -3.030 2.268 1.00 0.00 H new ATOM 220 N GLN A 14 -9.955 -1.785 10.301 1.00 0.00 N ATOM 221 CA GLN A 14 -10.805 -0.632 10.662 1.00 0.00 C ATOM 222 C GLN A 14 -10.003 0.684 10.563 1.00 0.00 C ATOM 223 O GLN A 14 -10.411 1.603 9.846 1.00 0.00 O ATOM 224 CB GLN A 14 -11.399 -0.830 12.073 1.00 0.00 C ATOM 225 CG GLN A 14 -12.868 -0.372 12.190 1.00 0.00 C ATOM 226 CD GLN A 14 -13.772 -1.281 13.037 1.00 0.00 C ATOM 227 OE1 GLN A 14 -13.556 -2.491 13.076 1.00 0.00 O ATOM 228 NE2 GLN A 14 -14.788 -0.730 13.710 1.00 0.00 N ATOM 0 H GLN A 14 -9.748 -2.404 11.085 1.00 0.00 H new ATOM 0 HA GLN A 14 -11.633 -0.566 9.956 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -11.332 -1.884 12.342 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -10.796 -0.278 12.794 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -12.886 0.631 12.617 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -13.290 -0.299 11.188 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -14.946 0.277 13.661 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -15.405 -1.316 14.272 1.00 0.00 H new ATOM 237 N SER A 15 -8.862 0.779 11.273 1.00 0.00 N ATOM 238 CA SER A 15 -7.886 1.879 11.155 1.00 0.00 C ATOM 239 C SER A 15 -7.439 2.112 9.688 1.00 0.00 C ATOM 240 O SER A 15 -7.187 3.244 9.277 1.00 0.00 O ATOM 241 CB SER A 15 -6.677 1.618 12.073 1.00 0.00 C ATOM 242 OG SER A 15 -6.992 1.845 13.433 1.00 0.00 O ATOM 0 H SER A 15 -8.587 0.077 11.960 1.00 0.00 H new ATOM 0 HA SER A 15 -8.379 2.796 11.478 1.00 0.00 H new ATOM 0 HB2 SER A 15 -6.339 0.590 11.945 1.00 0.00 H new ATOM 0 HB3 SER A 15 -5.850 2.265 11.778 1.00 0.00 H new ATOM 0 HG SER A 15 -6.202 1.668 13.986 1.00 0.00 H new ATOM 248 N VAL A 16 -7.367 1.008 8.914 1.00 0.00 N ATOM 249 CA VAL A 16 -6.842 0.938 7.544 1.00 0.00 C ATOM 250 C VAL A 16 -7.967 1.196 6.519 1.00 0.00 C ATOM 251 O VAL A 16 -7.692 1.669 5.410 1.00 0.00 O ATOM 252 CB VAL A 16 -6.167 -0.439 7.306 1.00 0.00 C ATOM 253 CG1 VAL A 16 -6.199 -0.857 5.824 1.00 0.00 C ATOM 254 CG2 VAL A 16 -4.697 -0.459 7.765 1.00 0.00 C ATOM 0 H VAL A 16 -7.690 0.100 9.249 1.00 0.00 H new ATOM 0 HA VAL A 16 -6.089 1.715 7.411 1.00 0.00 H new ATOM 0 HB VAL A 16 -6.749 -1.142 7.902 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -5.715 -1.827 5.709 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -7.234 -0.926 5.488 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -5.671 -0.115 5.225 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -4.270 -1.444 7.577 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -4.133 0.292 7.212 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -4.646 -0.239 8.831 1.00 0.00 H new ATOM 264 N LEU A 17 -9.229 0.876 6.865 1.00 0.00 N ATOM 265 CA LEU A 17 -10.430 1.196 6.078 1.00 0.00 C ATOM 266 C LEU A 17 -10.792 2.691 6.218 1.00 0.00 C ATOM 267 O LEU A 17 -11.199 3.332 5.248 1.00 0.00 O ATOM 268 CB LEU A 17 -11.624 0.331 6.537 1.00 0.00 C ATOM 269 CG LEU A 17 -11.775 -1.022 5.809 1.00 0.00 C ATOM 270 CD1 LEU A 17 -13.143 -1.632 6.152 1.00 0.00 C ATOM 271 CD2 LEU A 17 -11.656 -0.875 4.283 1.00 0.00 C ATOM 0 H LEU A 17 -9.444 0.373 7.726 1.00 0.00 H new ATOM 0 HA LEU A 17 -10.213 0.980 5.032 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -11.525 0.141 7.606 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -12.541 0.904 6.399 1.00 0.00 H new ATOM 0 HG LEU A 17 -10.967 -1.672 6.145 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -13.254 -2.588 5.640 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -13.213 -1.787 7.229 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -13.934 -0.954 5.831 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -11.769 -1.852 3.813 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -12.436 -0.206 3.920 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -10.679 -0.463 4.032 1.00 0.00 H new ATOM 283 N ALA A 18 -10.621 3.240 7.437 1.00 0.00 N ATOM 284 CA ALA A 18 -10.718 4.671 7.756 1.00 0.00 C ATOM 285 C ALA A 18 -9.704 5.484 6.916 1.00 0.00 C ATOM 286 O ALA A 18 -9.838 6.699 6.772 1.00 0.00 O ATOM 287 CB ALA A 18 -10.482 4.896 9.258 1.00 0.00 C ATOM 0 H ALA A 18 -10.403 2.673 8.256 1.00 0.00 H new ATOM 0 HA ALA A 18 -11.721 5.017 7.507 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -10.556 5.960 9.483 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -11.233 4.351 9.830 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -9.489 4.537 9.528 1.00 0.00 H new ATOM 293 N ARG A 19 -8.679 4.785 6.384 1.00 0.00 N ATOM 294 CA ARG A 19 -7.637 5.313 5.493 1.00 0.00 C ATOM 295 C ARG A 19 -6.620 6.175 6.276 1.00 0.00 C ATOM 296 O ARG A 19 -5.882 6.960 5.682 1.00 0.00 O ATOM 297 CB ARG A 19 -8.277 6.089 4.324 1.00 0.00 C ATOM 298 CG ARG A 19 -8.020 5.437 2.955 1.00 0.00 C ATOM 299 CD ARG A 19 -9.015 4.297 2.699 1.00 0.00 C ATOM 300 NE ARG A 19 -9.100 3.965 1.269 1.00 0.00 N ATOM 301 CZ ARG A 19 -9.830 4.630 0.352 1.00 0.00 C ATOM 302 NH1 ARG A 19 -10.573 5.697 0.689 1.00 0.00 N ATOM 303 NH2 ARG A 19 -9.815 4.219 -0.924 1.00 0.00 N ATOM 0 H ARG A 19 -8.554 3.791 6.576 1.00 0.00 H new ATOM 0 HA ARG A 19 -7.081 4.477 5.070 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -9.352 6.162 4.489 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -7.887 7.107 4.314 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -8.108 6.186 2.168 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -7.001 5.052 2.916 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -8.710 3.414 3.261 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -10.000 4.584 3.066 1.00 0.00 H new ATOM 0 HE ARG A 19 -8.560 3.163 0.943 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -10.593 6.020 1.656 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -11.117 6.185 -0.022 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -9.255 3.410 -1.193 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -10.364 4.715 -1.626 1.00 0.00 H new ATOM 317 N ASP A 20 -6.613 6.021 7.617 1.00 0.00 N ATOM 318 CA ASP A 20 -5.986 6.932 8.584 1.00 0.00 C ATOM 319 C ASP A 20 -4.507 7.200 8.208 1.00 0.00 C ATOM 320 O ASP A 20 -3.634 6.450 8.650 1.00 0.00 O ATOM 321 CB ASP A 20 -6.111 6.332 10.003 1.00 0.00 C ATOM 322 CG ASP A 20 -5.301 7.092 11.058 1.00 0.00 C ATOM 323 OD1 ASP A 20 -5.852 8.069 11.614 1.00 0.00 O ATOM 324 OD2 ASP A 20 -4.145 6.681 11.300 1.00 0.00 O ATOM 0 H ASP A 20 -7.063 5.225 8.069 1.00 0.00 H new ATOM 0 HA ASP A 20 -6.500 7.893 8.564 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -7.161 6.327 10.296 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -5.781 5.293 9.981 1.00 0.00 H new ATOM 329 N PRO A 21 -4.200 8.219 7.370 1.00 0.00 N ATOM 330 CA PRO A 21 -2.874 8.419 6.757 1.00 0.00 C ATOM 331 C PRO A 21 -1.766 8.679 7.805 1.00 0.00 C ATOM 332 O PRO A 21 -0.579 8.606 7.485 1.00 0.00 O ATOM 333 CB PRO A 21 -3.016 9.605 5.792 1.00 0.00 C ATOM 334 CG PRO A 21 -4.521 9.790 5.617 1.00 0.00 C ATOM 335 CD PRO A 21 -5.076 9.310 6.958 1.00 0.00 C ATOM 0 HA PRO A 21 -2.564 7.514 6.234 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -2.552 10.503 6.199 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -2.530 9.399 4.839 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -4.781 10.830 5.420 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -4.907 9.202 4.785 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -5.076 10.114 7.694 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -6.107 8.970 6.858 1.00 0.00 H new ATOM 343 N ASN A 22 -2.168 8.992 9.052 1.00 0.00 N ATOM 344 CA ASN A 22 -1.314 9.393 10.181 1.00 0.00 C ATOM 345 C ASN A 22 -0.646 8.170 10.845 1.00 0.00 C ATOM 346 O ASN A 22 0.209 8.331 11.726 1.00 0.00 O ATOM 347 CB ASN A 22 -2.167 10.173 11.207 1.00 0.00 C ATOM 348 CG ASN A 22 -1.536 10.275 12.601 1.00 0.00 C ATOM 349 OD1 ASN A 22 -0.485 10.890 12.772 1.00 0.00 O ATOM 350 ND2 ASN A 22 -2.181 9.676 13.606 1.00 0.00 N ATOM 0 H ASN A 22 -3.154 8.970 9.311 1.00 0.00 H new ATOM 0 HA ASN A 22 -0.515 10.033 9.808 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -2.344 11.179 10.826 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -3.140 9.690 11.295 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -1.804 9.720 14.553 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -3.051 9.175 13.427 1.00 0.00 H new ATOM 357 N ALA A 23 -1.001 6.943 10.417 1.00 0.00 N ATOM 358 CA ALA A 23 -0.555 5.669 11.000 1.00 0.00 C ATOM 359 C ALA A 23 0.745 5.175 10.328 1.00 0.00 C ATOM 360 O ALA A 23 1.157 4.034 10.542 1.00 0.00 O ATOM 361 CB ALA A 23 -1.671 4.621 10.869 1.00 0.00 C ATOM 0 H ALA A 23 -1.630 6.810 9.625 1.00 0.00 H new ATOM 0 HA ALA A 23 -0.338 5.825 12.057 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -1.337 3.678 11.302 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -2.560 4.968 11.396 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -1.909 4.473 9.816 1.00 0.00 H new ATOM 367 N ASP A 24 1.401 6.050 9.541 1.00 0.00 N ATOM 368 CA ASP A 24 2.810 5.936 9.133 1.00 0.00 C ATOM 369 C ASP A 24 3.726 5.715 10.356 1.00 0.00 C ATOM 370 O ASP A 24 3.851 6.600 11.205 1.00 0.00 O ATOM 371 CB ASP A 24 3.218 7.197 8.338 1.00 0.00 C ATOM 372 CG ASP A 24 3.268 8.466 9.196 1.00 0.00 C ATOM 373 OD1 ASP A 24 2.357 8.628 10.039 1.00 0.00 O ATOM 374 OD2 ASP A 24 4.217 9.256 8.997 1.00 0.00 O ATOM 0 H ASP A 24 0.948 6.881 9.161 1.00 0.00 H new ATOM 0 HA ASP A 24 2.927 5.065 8.488 1.00 0.00 H new ATOM 0 HB2 ASP A 24 4.197 7.033 7.887 1.00 0.00 H new ATOM 0 HB3 ASP A 24 2.512 7.347 7.521 1.00 0.00 H new ATOM 379 N GLY A 25 4.360 4.530 10.445 1.00 0.00 N ATOM 380 CA GLY A 25 5.270 4.126 11.525 1.00 0.00 C ATOM 381 C GLY A 25 4.579 3.203 12.551 1.00 0.00 C ATOM 382 O GLY A 25 5.239 2.379 13.189 1.00 0.00 O ATOM 0 H GLY A 25 4.246 3.803 9.738 1.00 0.00 H new ATOM 0 HA2 GLY A 25 6.132 3.613 11.099 1.00 0.00 H new ATOM 0 HA3 GLY A 25 5.646 5.014 12.033 1.00 0.00 H new ATOM 386 N GLU A 26 3.252 3.356 12.721 1.00 0.00 N ATOM 387 CA GLU A 26 2.416 2.637 13.695 1.00 0.00 C ATOM 388 C GLU A 26 2.286 1.150 13.302 1.00 0.00 C ATOM 389 O GLU A 26 2.326 0.265 14.157 1.00 0.00 O ATOM 390 CB GLU A 26 1.031 3.313 13.794 1.00 0.00 C ATOM 391 CG GLU A 26 0.475 3.316 15.230 1.00 0.00 C ATOM 392 CD GLU A 26 -0.159 1.988 15.661 1.00 0.00 C ATOM 393 OE1 GLU A 26 0.582 1.105 16.149 1.00 0.00 O ATOM 394 OE2 GLU A 26 -1.394 1.879 15.491 1.00 0.00 O ATOM 0 H GLU A 26 2.712 4.013 12.158 1.00 0.00 H new ATOM 0 HA GLU A 26 2.891 2.679 14.675 1.00 0.00 H new ATOM 0 HB2 GLU A 26 1.105 4.339 13.435 1.00 0.00 H new ATOM 0 HB3 GLU A 26 0.331 2.796 13.138 1.00 0.00 H new ATOM 0 HG2 GLU A 26 1.283 3.561 15.920 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -0.270 4.107 15.318 1.00 0.00 H new ATOM 401 N PHE A 27 2.142 0.886 11.983 1.00 0.00 N ATOM 402 CA PHE A 27 2.206 -0.449 11.375 1.00 0.00 C ATOM 403 C PHE A 27 2.375 -0.365 9.840 1.00 0.00 C ATOM 404 O PHE A 27 2.463 0.724 9.273 1.00 0.00 O ATOM 405 CB PHE A 27 0.936 -1.260 11.712 1.00 0.00 C ATOM 406 CG PHE A 27 -0.399 -0.569 11.458 1.00 0.00 C ATOM 407 CD1 PHE A 27 -0.631 0.758 11.892 1.00 0.00 C ATOM 408 CD2 PHE A 27 -1.439 -1.275 10.803 1.00 0.00 C ATOM 409 CE1 PHE A 27 -1.904 1.346 11.737 1.00 0.00 C ATOM 410 CE2 PHE A 27 -2.708 -0.680 10.635 1.00 0.00 C ATOM 411 CZ PHE A 27 -2.933 0.640 11.079 1.00 0.00 C ATOM 0 H PHE A 27 1.973 1.623 11.298 1.00 0.00 H new ATOM 0 HA PHE A 27 3.078 -0.954 11.790 1.00 0.00 H new ATOM 0 HB2 PHE A 27 0.958 -2.184 11.134 1.00 0.00 H new ATOM 0 HB3 PHE A 27 0.980 -1.541 12.764 1.00 0.00 H new ATOM 0 HD1 PHE A 27 0.171 1.323 12.344 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -1.260 -2.273 10.431 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -2.091 2.337 12.122 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -3.507 -1.235 10.166 1.00 0.00 H new ATOM 0 HZ PHE A 27 -3.892 1.109 10.915 1.00 0.00 H new ATOM 421 N VAL A 28 2.388 -1.539 9.174 1.00 0.00 N ATOM 422 CA VAL A 28 2.153 -1.725 7.735 1.00 0.00 C ATOM 423 C VAL A 28 1.016 -2.746 7.520 1.00 0.00 C ATOM 424 O VAL A 28 0.558 -3.372 8.480 1.00 0.00 O ATOM 425 CB VAL A 28 3.457 -2.177 7.022 1.00 0.00 C ATOM 426 CG1 VAL A 28 4.655 -1.285 7.406 1.00 0.00 C ATOM 427 CG2 VAL A 28 3.822 -3.641 7.326 1.00 0.00 C ATOM 0 H VAL A 28 2.572 -2.421 9.652 1.00 0.00 H new ATOM 0 HA VAL A 28 1.851 -0.774 7.297 1.00 0.00 H new ATOM 0 HB VAL A 28 3.252 -2.081 5.956 1.00 0.00 H new ATOM 0 HG11 VAL A 28 5.548 -1.633 6.887 1.00 0.00 H new ATOM 0 HG12 VAL A 28 4.447 -0.254 7.120 1.00 0.00 H new ATOM 0 HG13 VAL A 28 4.817 -1.337 8.483 1.00 0.00 H new ATOM 0 HG21 VAL A 28 4.741 -3.903 6.802 1.00 0.00 H new ATOM 0 HG22 VAL A 28 3.968 -3.764 8.399 1.00 0.00 H new ATOM 0 HG23 VAL A 28 3.015 -4.294 6.992 1.00 0.00 H new ATOM 437 N PHE A 29 0.570 -2.938 6.259 1.00 0.00 N ATOM 438 CA PHE A 29 -0.237 -4.090 5.824 1.00 0.00 C ATOM 439 C PHE A 29 0.258 -4.628 4.461 1.00 0.00 C ATOM 440 O PHE A 29 0.812 -3.876 3.659 1.00 0.00 O ATOM 441 CB PHE A 29 -1.736 -3.714 5.759 1.00 0.00 C ATOM 442 CG PHE A 29 -2.203 -2.880 4.571 1.00 0.00 C ATOM 443 CD1 PHE A 29 -1.935 -3.283 3.242 1.00 0.00 C ATOM 444 CD2 PHE A 29 -2.955 -1.700 4.797 1.00 0.00 C ATOM 445 CE1 PHE A 29 -2.491 -2.575 2.156 1.00 0.00 C ATOM 446 CE2 PHE A 29 -3.491 -0.978 3.709 1.00 0.00 C ATOM 447 CZ PHE A 29 -3.246 -1.405 2.388 1.00 0.00 C ATOM 0 H PHE A 29 0.767 -2.282 5.504 1.00 0.00 H new ATOM 0 HA PHE A 29 -0.119 -4.885 6.560 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -2.315 -4.637 5.770 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -1.986 -3.171 6.670 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -1.301 -4.138 3.058 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -3.119 -1.352 5.806 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -2.339 -2.928 1.147 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -4.090 -0.097 3.889 1.00 0.00 H new ATOM 0 HZ PHE A 29 -3.635 -0.838 1.555 1.00 0.00 H new ATOM 457 N ALA A 30 0.081 -5.944 4.227 1.00 0.00 N ATOM 458 CA ALA A 30 0.788 -6.747 3.218 1.00 0.00 C ATOM 459 C ALA A 30 -0.176 -7.686 2.460 1.00 0.00 C ATOM 460 O ALA A 30 -0.638 -8.681 3.028 1.00 0.00 O ATOM 461 CB ALA A 30 1.904 -7.560 3.897 1.00 0.00 C ATOM 0 H ALA A 30 -0.589 -6.497 4.762 1.00 0.00 H new ATOM 0 HA ALA A 30 1.225 -6.068 2.486 1.00 0.00 H new ATOM 0 HB1 ALA A 30 2.428 -8.155 3.149 1.00 0.00 H new ATOM 0 HB2 ALA A 30 2.608 -6.881 4.378 1.00 0.00 H new ATOM 0 HB3 ALA A 30 1.468 -8.221 4.646 1.00 0.00 H new ATOM 467 N VAL A 31 -0.462 -7.393 1.177 1.00 0.00 N ATOM 468 CA VAL A 31 -1.363 -8.166 0.308 1.00 0.00 C ATOM 469 C VAL A 31 -0.575 -9.274 -0.422 1.00 0.00 C ATOM 470 O VAL A 31 0.188 -8.987 -1.347 1.00 0.00 O ATOM 471 CB VAL A 31 -2.073 -7.223 -0.700 1.00 0.00 C ATOM 472 CG1 VAL A 31 -3.090 -7.978 -1.578 1.00 0.00 C ATOM 473 CG2 VAL A 31 -2.818 -6.070 -0.004 1.00 0.00 C ATOM 0 H VAL A 31 -0.058 -6.585 0.704 1.00 0.00 H new ATOM 0 HA VAL A 31 -2.129 -8.643 0.920 1.00 0.00 H new ATOM 0 HB VAL A 31 -1.273 -6.817 -1.320 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -3.563 -7.280 -2.269 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -2.576 -8.756 -2.143 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -3.851 -8.433 -0.944 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -3.297 -5.441 -0.754 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -3.576 -6.478 0.665 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -2.110 -5.474 0.571 1.00 0.00 H new ATOM 483 N ARG A 32 -0.772 -10.544 -0.017 1.00 0.00 N ATOM 484 CA ARG A 32 -0.010 -11.714 -0.477 1.00 0.00 C ATOM 485 C ARG A 32 -0.118 -11.889 -2.008 1.00 0.00 C ATOM 486 O ARG A 32 0.727 -12.555 -2.614 1.00 0.00 O ATOM 487 CB ARG A 32 -0.507 -12.970 0.267 1.00 0.00 C ATOM 488 CG ARG A 32 -2.039 -13.027 0.381 1.00 0.00 C ATOM 489 CD ARG A 32 -2.503 -14.243 1.195 1.00 0.00 C ATOM 490 NE ARG A 32 -2.376 -13.990 2.638 1.00 0.00 N ATOM 491 CZ ARG A 32 -2.918 -14.733 3.621 1.00 0.00 C ATOM 492 NH1 ARG A 32 -3.664 -15.816 3.350 1.00 0.00 N ATOM 493 NH2 ARG A 32 -2.710 -14.386 4.899 1.00 0.00 N ATOM 0 H ARG A 32 -1.492 -10.788 0.663 1.00 0.00 H new ATOM 0 HA ARG A 32 1.045 -11.561 -0.250 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -0.153 -13.859 -0.254 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -0.072 -12.991 1.266 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -2.403 -12.114 0.852 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -2.477 -13.068 -0.616 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -3.540 -14.473 0.952 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -1.910 -15.116 0.922 1.00 0.00 H new ATOM 0 HE ARG A 32 -1.827 -13.178 2.920 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -3.830 -16.091 2.382 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -4.064 -16.363 4.112 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -2.145 -13.566 5.119 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -3.116 -14.942 5.651 1.00 0.00 H new ATOM 507 N THR A 33 -1.142 -11.282 -2.637 1.00 0.00 N ATOM 508 CA THR A 33 -1.555 -11.525 -4.027 1.00 0.00 C ATOM 509 C THR A 33 -0.667 -10.730 -5.009 1.00 0.00 C ATOM 510 O THR A 33 -0.350 -11.222 -6.095 1.00 0.00 O ATOM 511 CB THR A 33 -3.051 -11.167 -4.203 1.00 0.00 C ATOM 512 OG1 THR A 33 -3.546 -11.702 -5.416 1.00 0.00 O ATOM 513 CG2 THR A 33 -3.312 -9.651 -4.213 1.00 0.00 C ATOM 0 H THR A 33 -1.723 -10.585 -2.172 1.00 0.00 H new ATOM 0 HA THR A 33 -1.427 -12.583 -4.254 1.00 0.00 H new ATOM 0 HB THR A 33 -3.563 -11.598 -3.343 1.00 0.00 H new ATOM 0 HG1 THR A 33 -4.493 -11.469 -5.514 1.00 0.00 H new ATOM 0 HG21 THR A 33 -4.379 -9.466 -4.340 1.00 0.00 H new ATOM 0 HG22 THR A 33 -2.978 -9.218 -3.270 1.00 0.00 H new ATOM 0 HG23 THR A 33 -2.764 -9.193 -5.037 1.00 0.00 H new ATOM 521 N THR A 34 -0.275 -9.497 -4.634 1.00 0.00 N ATOM 522 CA THR A 34 0.725 -8.668 -5.322 1.00 0.00 C ATOM 523 C THR A 34 2.090 -8.722 -4.600 1.00 0.00 C ATOM 524 O THR A 34 3.077 -8.179 -5.105 1.00 0.00 O ATOM 525 CB THR A 34 0.211 -7.212 -5.437 1.00 0.00 C ATOM 526 OG1 THR A 34 1.087 -6.443 -6.241 1.00 0.00 O ATOM 527 CG2 THR A 34 0.079 -6.509 -4.075 1.00 0.00 C ATOM 0 H THR A 34 -0.663 -9.036 -3.811 1.00 0.00 H new ATOM 0 HA THR A 34 0.875 -9.066 -6.326 1.00 0.00 H new ATOM 0 HB THR A 34 -0.780 -7.280 -5.886 1.00 0.00 H new ATOM 0 HG1 THR A 34 0.616 -5.649 -6.571 1.00 0.00 H new ATOM 0 HG21 THR A 34 -0.285 -5.493 -4.224 1.00 0.00 H new ATOM 0 HG22 THR A 34 -0.624 -7.058 -3.449 1.00 0.00 H new ATOM 0 HG23 THR A 34 1.053 -6.477 -3.586 1.00 0.00 H new ATOM 535 N GLY A 35 2.146 -9.388 -3.436 1.00 0.00 N ATOM 536 CA GLY A 35 3.334 -9.488 -2.534 1.00 0.00 C ATOM 537 C GLY A 35 3.967 -8.090 -2.383 1.00 0.00 C ATOM 538 O GLY A 35 5.180 -7.930 -2.264 1.00 0.00 O ATOM 0 H GLY A 35 1.340 -9.896 -3.071 1.00 0.00 H new ATOM 0 HA2 GLY A 35 3.035 -9.874 -1.559 1.00 0.00 H new ATOM 0 HA3 GLY A 35 4.061 -10.188 -2.945 1.00 0.00 H new ATOM 542 N ILE A 36 3.081 -7.055 -2.389 1.00 0.00 N ATOM 543 CA ILE A 36 3.378 -5.668 -2.015 1.00 0.00 C ATOM 544 C ILE A 36 2.976 -5.423 -0.543 1.00 0.00 C ATOM 545 O ILE A 36 2.122 -6.131 -0.005 1.00 0.00 O ATOM 546 CB ILE A 36 2.642 -4.682 -2.965 1.00 0.00 C ATOM 547 CG1 ILE A 36 3.033 -4.878 -4.451 1.00 0.00 C ATOM 548 CG2 ILE A 36 2.911 -3.222 -2.549 1.00 0.00 C ATOM 549 CD1 ILE A 36 2.392 -3.853 -5.398 1.00 0.00 C ATOM 0 H ILE A 36 2.108 -7.183 -2.667 1.00 0.00 H new ATOM 0 HA ILE A 36 4.449 -5.493 -2.114 1.00 0.00 H new ATOM 0 HB ILE A 36 1.578 -4.902 -2.872 1.00 0.00 H new ATOM 0 HG12 ILE A 36 4.117 -4.816 -4.543 1.00 0.00 H new ATOM 0 HG13 ILE A 36 2.743 -5.881 -4.765 1.00 0.00 H new ATOM 0 HG21 ILE A 36 2.387 -2.548 -3.227 1.00 0.00 H new ATOM 0 HG22 ILE A 36 2.555 -3.062 -1.531 1.00 0.00 H new ATOM 0 HG23 ILE A 36 3.982 -3.022 -2.595 1.00 0.00 H new ATOM 0 HD11 ILE A 36 2.712 -4.053 -6.421 1.00 0.00 H new ATOM 0 HD12 ILE A 36 1.306 -3.929 -5.336 1.00 0.00 H new ATOM 0 HD13 ILE A 36 2.702 -2.848 -5.111 1.00 0.00 H new ATOM 561 N PHE A 37 3.582 -4.403 0.098 1.00 0.00 N ATOM 562 CA PHE A 37 3.223 -3.898 1.431 1.00 0.00 C ATOM 563 C PHE A 37 3.103 -2.356 1.427 1.00 0.00 C ATOM 564 O PHE A 37 3.703 -1.680 0.591 1.00 0.00 O ATOM 565 CB PHE A 37 4.267 -4.351 2.470 1.00 0.00 C ATOM 566 CG PHE A 37 5.665 -3.772 2.292 1.00 0.00 C ATOM 567 CD1 PHE A 37 5.948 -2.455 2.720 1.00 0.00 C ATOM 568 CD2 PHE A 37 6.686 -4.543 1.687 1.00 0.00 C ATOM 569 CE1 PHE A 37 7.247 -1.924 2.571 1.00 0.00 C ATOM 570 CE2 PHE A 37 7.987 -4.015 1.548 1.00 0.00 C ATOM 571 CZ PHE A 37 8.263 -2.699 1.975 1.00 0.00 C ATOM 0 H PHE A 37 4.362 -3.893 -0.316 1.00 0.00 H new ATOM 0 HA PHE A 37 2.252 -4.312 1.702 1.00 0.00 H new ATOM 0 HB2 PHE A 37 3.906 -4.083 3.463 1.00 0.00 H new ATOM 0 HB3 PHE A 37 4.337 -5.438 2.439 1.00 0.00 H new ATOM 0 HD1 PHE A 37 5.168 -1.853 3.162 1.00 0.00 H new ATOM 0 HD2 PHE A 37 6.469 -5.539 1.330 1.00 0.00 H new ATOM 0 HE1 PHE A 37 7.463 -0.923 2.914 1.00 0.00 H new ATOM 0 HE2 PHE A 37 8.771 -4.618 1.115 1.00 0.00 H new ATOM 0 HZ PHE A 37 9.252 -2.285 1.845 1.00 0.00 H new ATOM 581 N CYS A 38 2.297 -1.808 2.357 1.00 0.00 N ATOM 582 CA CYS A 38 1.733 -0.452 2.354 1.00 0.00 C ATOM 583 C CYS A 38 1.763 0.158 3.773 1.00 0.00 C ATOM 584 O CYS A 38 2.113 -0.527 4.736 1.00 0.00 O ATOM 585 CB CYS A 38 0.289 -0.508 1.805 1.00 0.00 C ATOM 586 SG CYS A 38 0.222 -1.040 0.068 1.00 0.00 S ATOM 0 H CYS A 38 2.007 -2.336 3.180 1.00 0.00 H new ATOM 0 HA CYS A 38 2.336 0.190 1.711 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -0.301 -1.193 2.414 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -0.169 0.477 1.898 1.00 0.00 H new ATOM 0 HG CYS A 38 0.350 -0.005 -0.708 1.00 0.00 H new ATOM 591 N ARG A 39 1.352 1.432 3.896 1.00 0.00 N ATOM 592 CA ARG A 39 0.884 2.079 5.132 1.00 0.00 C ATOM 593 C ARG A 39 -0.666 2.048 5.166 1.00 0.00 C ATOM 594 O ARG A 39 -1.272 1.945 4.089 1.00 0.00 O ATOM 595 CB ARG A 39 1.412 3.532 5.172 1.00 0.00 C ATOM 596 CG ARG A 39 2.194 3.855 6.453 1.00 0.00 C ATOM 597 CD ARG A 39 3.497 4.621 6.213 1.00 0.00 C ATOM 598 NE ARG A 39 4.549 4.098 7.096 1.00 0.00 N ATOM 599 CZ ARG A 39 5.792 4.591 7.239 1.00 0.00 C ATOM 600 NH1 ARG A 39 6.200 5.666 6.547 1.00 0.00 N ATOM 601 NH2 ARG A 39 6.635 3.991 8.092 1.00 0.00 N ATOM 0 H ARG A 39 1.337 2.068 3.098 1.00 0.00 H new ATOM 0 HA ARG A 39 1.260 1.549 6.007 1.00 0.00 H new ATOM 0 HB2 ARG A 39 2.055 3.702 4.309 1.00 0.00 H new ATOM 0 HB3 ARG A 39 0.571 4.220 5.084 1.00 0.00 H new ATOM 0 HG2 ARG A 39 1.558 4.441 7.116 1.00 0.00 H new ATOM 0 HG3 ARG A 39 2.423 2.924 6.971 1.00 0.00 H new ATOM 0 HD2 ARG A 39 3.801 4.523 5.171 1.00 0.00 H new ATOM 0 HD3 ARG A 39 3.345 5.684 6.402 1.00 0.00 H new ATOM 0 HE ARG A 39 4.313 3.279 7.656 1.00 0.00 H new ATOM 0 HH11 ARG A 39 5.563 6.126 5.897 1.00 0.00 H new ATOM 0 HH12 ARG A 39 7.147 6.023 6.671 1.00 0.00 H new ATOM 0 HH21 ARG A 39 6.330 3.174 8.620 1.00 0.00 H new ATOM 0 HH22 ARG A 39 7.581 4.352 8.212 1.00 0.00 H new ATOM 615 N PRO A 40 -1.344 2.087 6.337 1.00 0.00 N ATOM 616 CA PRO A 40 -2.794 1.854 6.462 1.00 0.00 C ATOM 617 C PRO A 40 -3.677 2.620 5.452 1.00 0.00 C ATOM 618 O PRO A 40 -4.825 2.236 5.214 1.00 0.00 O ATOM 619 CB PRO A 40 -3.143 2.217 7.922 1.00 0.00 C ATOM 620 CG PRO A 40 -1.829 1.978 8.672 1.00 0.00 C ATOM 621 CD PRO A 40 -0.789 2.416 7.645 1.00 0.00 C ATOM 0 HA PRO A 40 -3.012 0.814 6.220 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -3.474 3.252 8.011 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -3.947 1.591 8.310 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -1.770 2.566 9.588 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -1.706 0.933 8.956 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -0.589 3.484 7.725 1.00 0.00 H new ATOM 0 HD3 PRO A 40 0.158 1.901 7.806 1.00 0.00 H new ATOM 629 N SER A 41 -3.150 3.715 4.875 1.00 0.00 N ATOM 630 CA SER A 41 -3.883 4.790 4.187 1.00 0.00 C ATOM 631 C SER A 41 -4.172 4.471 2.705 1.00 0.00 C ATOM 632 O SER A 41 -4.628 5.360 1.969 1.00 0.00 O ATOM 633 CB SER A 41 -3.087 6.107 4.322 1.00 0.00 C ATOM 634 OG SER A 41 -2.530 6.532 3.094 1.00 0.00 O ATOM 0 H SER A 41 -2.144 3.882 4.877 1.00 0.00 H new ATOM 0 HA SER A 41 -4.857 4.890 4.665 1.00 0.00 H new ATOM 0 HB2 SER A 41 -3.744 6.887 4.708 1.00 0.00 H new ATOM 0 HB3 SER A 41 -2.289 5.972 5.052 1.00 0.00 H new ATOM 0 HG SER A 41 -3.235 6.581 2.415 1.00 0.00 H new ATOM 640 N CYS A 42 -3.893 3.238 2.229 1.00 0.00 N ATOM 641 CA CYS A 42 -3.739 2.926 0.795 1.00 0.00 C ATOM 642 C CYS A 42 -4.960 3.430 -0.008 1.00 0.00 C ATOM 643 O CYS A 42 -6.022 2.806 0.015 1.00 0.00 O ATOM 644 CB CYS A 42 -3.508 1.415 0.593 1.00 0.00 C ATOM 645 SG CYS A 42 -2.908 1.033 -1.089 1.00 0.00 S ATOM 0 H CYS A 42 -3.768 2.427 2.835 1.00 0.00 H new ATOM 0 HA CYS A 42 -2.861 3.448 0.416 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -2.784 1.058 1.326 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -4.439 0.878 0.776 1.00 0.00 H new ATOM 0 HG CYS A 42 -1.700 1.491 -1.233 1.00 0.00 H new ATOM 650 N ARG A 43 -4.799 4.567 -0.714 1.00 0.00 N ATOM 651 CA ARG A 43 -5.871 5.372 -1.316 1.00 0.00 C ATOM 652 C ARG A 43 -6.477 4.661 -2.545 1.00 0.00 C ATOM 653 O ARG A 43 -7.697 4.640 -2.711 1.00 0.00 O ATOM 654 CB ARG A 43 -5.319 6.766 -1.685 1.00 0.00 C ATOM 655 CG ARG A 43 -5.089 6.934 -3.196 1.00 0.00 C ATOM 656 CD ARG A 43 -3.697 7.504 -3.505 1.00 0.00 C ATOM 657 NE ARG A 43 -3.748 8.966 -3.657 1.00 0.00 N ATOM 658 CZ ARG A 43 -3.490 9.870 -2.694 1.00 0.00 C ATOM 659 NH1 ARG A 43 -3.173 9.489 -1.446 1.00 0.00 N ATOM 660 NH2 ARG A 43 -3.550 11.177 -2.984 1.00 0.00 N ATOM 0 H ARG A 43 -3.875 4.964 -0.886 1.00 0.00 H new ATOM 0 HA ARG A 43 -6.676 5.494 -0.591 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -6.016 7.530 -1.341 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -4.379 6.931 -1.158 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -5.204 5.969 -3.690 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -5.851 7.595 -3.608 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -3.007 7.242 -2.703 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -3.310 7.053 -4.419 1.00 0.00 H new ATOM 0 HE ARG A 43 -4.002 9.328 -4.576 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -3.124 8.497 -1.212 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -2.981 10.191 -0.732 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -3.790 11.479 -3.928 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -3.356 11.869 -2.261 1.00 0.00 H new ATOM 674 N ALA A 44 -5.618 4.093 -3.413 1.00 0.00 N ATOM 675 CA ALA A 44 -5.983 3.172 -4.498 1.00 0.00 C ATOM 676 C ALA A 44 -6.953 2.079 -3.999 1.00 0.00 C ATOM 677 O ALA A 44 -6.963 1.753 -2.811 1.00 0.00 O ATOM 678 CB ALA A 44 -4.715 2.538 -5.093 1.00 0.00 C ATOM 0 H ALA A 44 -4.615 4.272 -3.373 1.00 0.00 H new ATOM 0 HA ALA A 44 -6.495 3.740 -5.275 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -4.992 1.856 -5.897 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -4.068 3.321 -5.488 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -4.185 1.987 -4.316 1.00 0.00 H new ATOM 684 N ARG A 45 -7.780 1.526 -4.908 1.00 0.00 N ATOM 685 CA ARG A 45 -8.798 0.505 -4.627 1.00 0.00 C ATOM 686 C ARG A 45 -8.222 -0.621 -3.741 1.00 0.00 C ATOM 687 O ARG A 45 -7.210 -1.230 -4.089 1.00 0.00 O ATOM 688 CB ARG A 45 -9.351 -0.048 -5.957 1.00 0.00 C ATOM 689 CG ARG A 45 -8.396 -1.051 -6.626 1.00 0.00 C ATOM 690 CD ARG A 45 -7.784 -0.486 -7.915 1.00 0.00 C ATOM 691 NE ARG A 45 -8.794 -0.398 -8.982 1.00 0.00 N ATOM 692 CZ ARG A 45 -8.902 0.593 -9.887 1.00 0.00 C ATOM 693 NH1 ARG A 45 -8.053 1.632 -9.891 1.00 0.00 N ATOM 694 NH2 ARG A 45 -9.878 0.541 -10.804 1.00 0.00 N ATOM 0 H ARG A 45 -7.753 1.791 -5.893 1.00 0.00 H new ATOM 0 HA ARG A 45 -9.618 0.960 -4.071 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -10.310 -0.533 -5.773 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -9.538 0.780 -6.640 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -7.599 -1.313 -5.930 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -8.936 -1.970 -6.853 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -7.367 0.502 -7.721 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -6.960 -1.122 -8.240 1.00 0.00 H new ATOM 0 HE ARG A 45 -9.474 -1.156 -9.041 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -7.306 1.683 -9.198 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -8.155 2.371 -10.587 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -10.530 -0.244 -10.811 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -9.969 1.286 -11.494 1.00 0.00 H new ATOM 708 N HIS A 46 -8.864 -0.881 -2.585 1.00 0.00 N ATOM 709 CA HIS A 46 -8.364 -1.735 -1.499 1.00 0.00 C ATOM 710 C HIS A 46 -8.246 -3.209 -1.947 1.00 0.00 C ATOM 711 O HIS A 46 -9.183 -3.755 -2.531 1.00 0.00 O ATOM 712 CB HIS A 46 -9.268 -1.597 -0.250 1.00 0.00 C ATOM 713 CG HIS A 46 -8.807 -0.535 0.720 1.00 0.00 C ATOM 714 ND1 HIS A 46 -9.615 -0.128 1.786 1.00 0.00 N ATOM 715 CD2 HIS A 46 -7.629 0.163 0.765 1.00 0.00 C ATOM 716 CE1 HIS A 46 -8.889 0.788 2.432 1.00 0.00 C ATOM 717 NE2 HIS A 46 -7.692 1.000 1.861 1.00 0.00 N ATOM 0 H HIS A 46 -9.781 -0.484 -2.378 1.00 0.00 H new ATOM 0 HA HIS A 46 -7.361 -1.399 -1.236 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -10.284 -1.366 -0.571 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -9.307 -2.556 0.267 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -6.805 0.075 0.072 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -9.228 1.303 3.319 1.00 0.00 H new ATOM 0 HE2 HIS A 46 -6.972 1.651 2.175 1.00 0.00 H new ATOM 725 N ALA A 47 -7.105 -3.856 -1.642 1.00 0.00 N ATOM 726 CA ALA A 47 -6.935 -5.316 -1.620 1.00 0.00 C ATOM 727 C ALA A 47 -7.400 -5.905 -0.268 1.00 0.00 C ATOM 728 O ALA A 47 -6.854 -5.550 0.778 1.00 0.00 O ATOM 729 CB ALA A 47 -5.467 -5.677 -1.893 1.00 0.00 C ATOM 0 H ALA A 47 -6.250 -3.358 -1.396 1.00 0.00 H new ATOM 0 HA ALA A 47 -7.555 -5.750 -2.404 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -5.349 -6.760 -1.875 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -5.175 -5.296 -2.872 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -4.834 -5.231 -1.126 1.00 0.00 H new ATOM 735 N LEU A 48 -8.425 -6.778 -0.303 1.00 0.00 N ATOM 736 CA LEU A 48 -9.259 -7.173 0.841 1.00 0.00 C ATOM 737 C LEU A 48 -8.389 -7.467 2.083 1.00 0.00 C ATOM 738 O LEU A 48 -7.260 -7.942 1.954 1.00 0.00 O ATOM 739 CB LEU A 48 -10.094 -8.420 0.480 1.00 0.00 C ATOM 740 CG LEU A 48 -11.472 -8.135 -0.158 1.00 0.00 C ATOM 741 CD1 LEU A 48 -12.099 -9.460 -0.621 1.00 0.00 C ATOM 742 CD2 LEU A 48 -12.433 -7.440 0.820 1.00 0.00 C ATOM 0 H LEU A 48 -8.703 -7.245 -1.166 1.00 0.00 H new ATOM 0 HA LEU A 48 -9.928 -6.345 1.077 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -9.515 -9.037 -0.207 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -10.247 -9.008 1.385 1.00 0.00 H new ATOM 0 HG LEU A 48 -11.313 -7.464 -1.002 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -13.072 -9.264 -1.072 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -11.447 -9.934 -1.355 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -12.223 -10.123 0.235 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -13.388 -7.261 0.326 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -12.589 -8.077 1.691 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -12.004 -6.489 1.137 1.00 0.00 H new ATOM 754 N ARG A 49 -8.930 -7.194 3.286 1.00 0.00 N ATOM 755 CA ARG A 49 -8.432 -7.674 4.583 1.00 0.00 C ATOM 756 C ARG A 49 -7.964 -9.143 4.490 1.00 0.00 C ATOM 757 O ARG A 49 -6.980 -9.527 5.123 1.00 0.00 O ATOM 758 CB ARG A 49 -9.538 -7.498 5.646 1.00 0.00 C ATOM 759 CG ARG A 49 -9.248 -8.268 6.943 1.00 0.00 C ATOM 760 CD ARG A 49 -7.866 -7.918 7.512 1.00 0.00 C ATOM 761 NE ARG A 49 -7.159 -9.130 7.953 1.00 0.00 N ATOM 762 CZ ARG A 49 -7.679 -10.115 8.709 1.00 0.00 C ATOM 763 NH1 ARG A 49 -8.905 -10.012 9.246 1.00 0.00 N ATOM 764 NH2 ARG A 49 -6.958 -11.224 8.928 1.00 0.00 N ATOM 0 H ARG A 49 -9.760 -6.609 3.381 1.00 0.00 H new ATOM 0 HA ARG A 49 -7.563 -7.084 4.876 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -9.649 -6.438 5.876 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -10.489 -7.836 5.233 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -10.015 -8.038 7.682 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -9.302 -9.339 6.750 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -7.276 -7.403 6.754 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -7.977 -7.231 8.351 1.00 0.00 H new ATOM 0 HE ARG A 49 -6.188 -9.233 7.660 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -9.464 -9.174 9.085 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -9.278 -10.772 9.815 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -6.026 -11.315 8.523 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -7.341 -11.977 9.499 1.00 0.00 H new ATOM 778 N GLU A 50 -8.693 -9.966 3.705 1.00 0.00 N ATOM 779 CA GLU A 50 -8.639 -11.429 3.717 1.00 0.00 C ATOM 780 C GLU A 50 -7.330 -11.959 3.109 1.00 0.00 C ATOM 781 O GLU A 50 -6.924 -13.092 3.368 1.00 0.00 O ATOM 782 CB GLU A 50 -9.855 -11.982 2.950 1.00 0.00 C ATOM 783 CG GLU A 50 -9.961 -13.507 3.077 1.00 0.00 C ATOM 784 CD GLU A 50 -10.622 -13.988 4.378 1.00 0.00 C ATOM 785 OE1 GLU A 50 -9.908 -13.968 5.405 1.00 0.00 O ATOM 786 OE2 GLU A 50 -11.815 -14.364 4.333 1.00 0.00 O ATOM 0 H GLU A 50 -9.359 -9.607 3.021 1.00 0.00 H new ATOM 0 HA GLU A 50 -8.668 -11.768 4.752 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -10.766 -11.521 3.331 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -9.776 -11.709 1.898 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -10.530 -13.892 2.230 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -8.961 -13.936 3.011 1.00 0.00 H new ATOM 793 N ASN A 51 -6.654 -11.115 2.298 1.00 0.00 N ATOM 794 CA ASN A 51 -5.327 -11.331 1.709 1.00 0.00 C ATOM 795 C ASN A 51 -4.248 -10.510 2.452 1.00 0.00 C ATOM 796 O ASN A 51 -3.059 -10.817 2.353 1.00 0.00 O ATOM 797 CB ASN A 51 -5.350 -10.938 0.217 1.00 0.00 C ATOM 798 CG ASN A 51 -6.512 -11.567 -0.572 1.00 0.00 C ATOM 799 OD1 ASN A 51 -6.848 -12.735 -0.396 1.00 0.00 O ATOM 800 ND2 ASN A 51 -7.132 -10.760 -1.443 1.00 0.00 N ATOM 0 H ASN A 51 -7.049 -10.215 2.025 1.00 0.00 H new ATOM 0 HA ASN A 51 -5.077 -12.387 1.805 1.00 0.00 H new ATOM 0 HB2 ASN A 51 -5.414 -9.853 0.137 1.00 0.00 H new ATOM 0 HB3 ASN A 51 -4.408 -11.236 -0.242 1.00 0.00 H new ATOM 0 HD21 ASN A 51 -7.917 -11.110 -1.992 1.00 0.00 H new ATOM 0 HD22 ASN A 51 -6.819 -9.796 -1.557 1.00 0.00 H new ATOM 807 N VAL A 52 -4.670 -9.458 3.179 1.00 0.00 N ATOM 808 CA VAL A 52 -3.808 -8.471 3.846 1.00 0.00 C ATOM 809 C VAL A 52 -3.434 -8.962 5.261 1.00 0.00 C ATOM 810 O VAL A 52 -4.277 -9.526 5.963 1.00 0.00 O ATOM 811 CB VAL A 52 -4.521 -7.093 3.897 1.00 0.00 C ATOM 812 CG1 VAL A 52 -4.791 -6.635 5.343 1.00 0.00 C ATOM 813 CG2 VAL A 52 -3.712 -5.985 3.197 1.00 0.00 C ATOM 0 H VAL A 52 -5.662 -9.267 3.322 1.00 0.00 H new ATOM 0 HA VAL A 52 -2.886 -8.354 3.277 1.00 0.00 H new ATOM 0 HB VAL A 52 -5.464 -7.243 3.371 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -5.291 -5.667 5.331 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -5.427 -7.365 5.843 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -3.846 -6.549 5.880 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -4.255 -5.042 3.261 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -2.743 -5.879 3.684 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -3.565 -6.248 2.150 1.00 0.00 H new ATOM 823 N SER A 53 -2.172 -8.747 5.682 1.00 0.00 N ATOM 824 CA SER A 53 -1.688 -8.936 7.058 1.00 0.00 C ATOM 825 C SER A 53 -0.727 -7.805 7.490 1.00 0.00 C ATOM 826 O SER A 53 -0.119 -7.151 6.644 1.00 0.00 O ATOM 827 CB SER A 53 -1.006 -10.310 7.194 1.00 0.00 C ATOM 828 OG SER A 53 0.377 -10.231 6.904 1.00 0.00 O ATOM 0 H SER A 53 -1.439 -8.426 5.050 1.00 0.00 H new ATOM 0 HA SER A 53 -2.550 -8.898 7.724 1.00 0.00 H new ATOM 0 HB2 SER A 53 -1.146 -10.689 8.206 1.00 0.00 H new ATOM 0 HB3 SER A 53 -1.481 -11.022 6.519 1.00 0.00 H new ATOM 0 HG SER A 53 0.783 -11.118 7.000 1.00 0.00 H new ATOM 834 N PHE A 54 -0.624 -7.577 8.816 1.00 0.00 N ATOM 835 CA PHE A 54 -0.117 -6.347 9.441 1.00 0.00 C ATOM 836 C PHE A 54 1.197 -6.578 10.226 1.00 0.00 C ATOM 837 O PHE A 54 1.340 -7.556 10.960 1.00 0.00 O ATOM 838 CB PHE A 54 -1.190 -5.765 10.385 1.00 0.00 C ATOM 839 CG PHE A 54 -2.575 -5.610 9.771 1.00 0.00 C ATOM 840 CD1 PHE A 54 -3.459 -6.713 9.726 1.00 0.00 C ATOM 841 CD2 PHE A 54 -2.971 -4.372 9.211 1.00 0.00 C ATOM 842 CE1 PHE A 54 -4.722 -6.583 9.108 1.00 0.00 C ATOM 843 CE2 PHE A 54 -4.228 -4.249 8.584 1.00 0.00 C ATOM 844 CZ PHE A 54 -5.092 -5.362 8.508 1.00 0.00 C ATOM 0 H PHE A 54 -0.904 -8.276 9.504 1.00 0.00 H new ATOM 0 HA PHE A 54 0.104 -5.643 8.639 1.00 0.00 H new ATOM 0 HB2 PHE A 54 -1.268 -6.408 11.262 1.00 0.00 H new ATOM 0 HB3 PHE A 54 -0.853 -4.789 10.735 1.00 0.00 H new ATOM 0 HD1 PHE A 54 -3.168 -7.656 10.165 1.00 0.00 H new ATOM 0 HD2 PHE A 54 -2.309 -3.520 9.264 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -5.405 -7.419 9.095 1.00 0.00 H new ATOM 0 HE2 PHE A 54 -4.530 -3.302 8.162 1.00 0.00 H new ATOM 0 HZ PHE A 54 -6.036 -5.279 7.990 1.00 0.00 H new ATOM 854 N TYR A 55 2.164 -5.658 10.055 1.00 0.00 N ATOM 855 CA TYR A 55 3.486 -5.591 10.689 1.00 0.00 C ATOM 856 C TYR A 55 3.625 -4.347 11.598 1.00 0.00 C ATOM 857 O TYR A 55 2.718 -3.524 11.701 1.00 0.00 O ATOM 858 CB TYR A 55 4.577 -5.546 9.594 1.00 0.00 C ATOM 859 CG TYR A 55 4.321 -6.485 8.419 1.00 0.00 C ATOM 860 CD1 TYR A 55 3.486 -7.617 8.613 1.00 0.00 C ATOM 861 CD2 TYR A 55 4.922 -6.272 7.160 1.00 0.00 C ATOM 862 CE1 TYR A 55 3.276 -8.532 7.561 1.00 0.00 C ATOM 863 CE2 TYR A 55 4.698 -7.180 6.105 1.00 0.00 C ATOM 864 CZ TYR A 55 3.887 -8.318 6.306 1.00 0.00 C ATOM 865 OH TYR A 55 3.695 -9.208 5.289 1.00 0.00 O ATOM 0 H TYR A 55 2.025 -4.877 9.414 1.00 0.00 H new ATOM 0 HA TYR A 55 3.605 -6.478 11.311 1.00 0.00 H new ATOM 0 HB2 TYR A 55 4.658 -4.526 9.219 1.00 0.00 H new ATOM 0 HB3 TYR A 55 5.538 -5.797 10.043 1.00 0.00 H new ATOM 0 HD1 TYR A 55 3.010 -7.778 9.569 1.00 0.00 H new ATOM 0 HD2 TYR A 55 5.555 -5.411 7.004 1.00 0.00 H new ATOM 0 HE1 TYR A 55 2.648 -9.397 7.715 1.00 0.00 H new ATOM 0 HE2 TYR A 55 5.149 -7.004 5.139 1.00 0.00 H new ATOM 0 HH TYR A 55 4.146 -8.884 4.482 1.00 0.00 H new ATOM 875 N ALA A 56 4.815 -4.224 12.236 1.00 0.00 N ATOM 876 CA ALA A 56 5.332 -2.988 12.837 1.00 0.00 C ATOM 877 C ALA A 56 5.791 -1.988 11.756 1.00 0.00 C ATOM 878 O ALA A 56 5.550 -0.783 11.885 1.00 0.00 O ATOM 879 CB ALA A 56 6.488 -3.319 13.793 1.00 0.00 C ATOM 0 H ALA A 56 5.454 -5.011 12.345 1.00 0.00 H new ATOM 0 HA ALA A 56 4.527 -2.516 13.400 1.00 0.00 H new ATOM 0 HB1 ALA A 56 6.868 -2.399 14.236 1.00 0.00 H new ATOM 0 HB2 ALA A 56 6.130 -3.981 14.582 1.00 0.00 H new ATOM 0 HB3 ALA A 56 7.287 -3.813 13.240 1.00 0.00 H new ATOM 885 N ASN A 57 6.468 -2.471 10.691 1.00 0.00 N ATOM 886 CA ASN A 57 7.124 -1.630 9.675 1.00 0.00 C ATOM 887 C ASN A 57 7.341 -2.397 8.352 1.00 0.00 C ATOM 888 O ASN A 57 7.025 -3.583 8.251 1.00 0.00 O ATOM 889 CB ASN A 57 8.479 -1.124 10.214 1.00 0.00 C ATOM 890 CG ASN A 57 9.478 -2.251 10.500 1.00 0.00 C ATOM 891 OD1 ASN A 57 10.162 -2.727 9.595 1.00 0.00 O ATOM 892 ND2 ASN A 57 9.569 -2.679 11.762 1.00 0.00 N ATOM 0 H ASN A 57 6.573 -3.470 10.514 1.00 0.00 H new ATOM 0 HA ASN A 57 6.469 -0.784 9.466 1.00 0.00 H new ATOM 0 HB2 ASN A 57 8.916 -0.436 9.490 1.00 0.00 H new ATOM 0 HB3 ASN A 57 8.309 -0.558 11.130 1.00 0.00 H new ATOM 0 HD21 ASN A 57 10.222 -3.425 12.002 1.00 0.00 H new ATOM 0 HD22 ASN A 57 8.985 -2.260 12.486 1.00 0.00 H new ATOM 899 N ALA A 58 7.905 -1.702 7.340 1.00 0.00 N ATOM 900 CA ALA A 58 8.130 -2.200 5.978 1.00 0.00 C ATOM 901 C ALA A 58 9.261 -3.253 5.948 1.00 0.00 C ATOM 902 O ALA A 58 9.173 -4.226 5.198 1.00 0.00 O ATOM 903 CB ALA A 58 8.460 -1.026 5.042 1.00 0.00 C ATOM 0 H ALA A 58 8.226 -0.742 7.461 1.00 0.00 H new ATOM 0 HA ALA A 58 7.217 -2.685 5.633 1.00 0.00 H new ATOM 0 HB1 ALA A 58 8.626 -1.401 4.032 1.00 0.00 H new ATOM 0 HB2 ALA A 58 7.628 -0.321 5.035 1.00 0.00 H new ATOM 0 HB3 ALA A 58 9.360 -0.522 5.394 1.00 0.00 H new ATOM 909 N SER A 59 10.305 -3.059 6.776 1.00 0.00 N ATOM 910 CA SER A 59 11.448 -3.967 6.962 1.00 0.00 C ATOM 911 C SER A 59 10.994 -5.339 7.507 1.00 0.00 C ATOM 912 O SER A 59 11.731 -6.329 7.458 1.00 0.00 O ATOM 913 CB SER A 59 12.493 -3.321 7.892 1.00 0.00 C ATOM 914 OG SER A 59 13.350 -4.288 8.467 1.00 0.00 O ATOM 0 H SER A 59 10.376 -2.226 7.360 1.00 0.00 H new ATOM 0 HA SER A 59 11.908 -4.140 5.989 1.00 0.00 H new ATOM 0 HB2 SER A 59 13.085 -2.599 7.329 1.00 0.00 H new ATOM 0 HB3 SER A 59 11.985 -2.769 8.683 1.00 0.00 H new ATOM 0 HG SER A 59 14.001 -3.843 9.049 1.00 0.00 H new ATOM 920 N GLU A 60 9.760 -5.398 8.043 1.00 0.00 N ATOM 921 CA GLU A 60 9.040 -6.634 8.391 1.00 0.00 C ATOM 922 C GLU A 60 8.471 -7.314 7.128 1.00 0.00 C ATOM 923 O GLU A 60 8.640 -8.518 6.930 1.00 0.00 O ATOM 924 CB GLU A 60 7.935 -6.312 9.431 1.00 0.00 C ATOM 925 CG GLU A 60 7.548 -7.556 10.249 1.00 0.00 C ATOM 926 CD GLU A 60 6.170 -8.155 9.951 1.00 0.00 C ATOM 927 OE1 GLU A 60 6.016 -8.789 8.882 1.00 0.00 O ATOM 928 OE2 GLU A 60 5.283 -7.977 10.815 1.00 0.00 O ATOM 0 H GLU A 60 9.221 -4.558 8.252 1.00 0.00 H new ATOM 0 HA GLU A 60 9.733 -7.344 8.841 1.00 0.00 H new ATOM 0 HB2 GLU A 60 8.284 -5.528 10.103 1.00 0.00 H new ATOM 0 HB3 GLU A 60 7.054 -5.924 8.919 1.00 0.00 H new ATOM 0 HG2 GLU A 60 8.301 -8.326 10.080 1.00 0.00 H new ATOM 0 HG3 GLU A 60 7.588 -7.297 11.307 1.00 0.00 H new ATOM 935 N ALA A 61 7.807 -6.525 6.257 1.00 0.00 N ATOM 936 CA ALA A 61 7.335 -6.896 4.916 1.00 0.00 C ATOM 937 C ALA A 61 8.514 -7.184 3.960 1.00 0.00 C ATOM 938 O ALA A 61 8.357 -7.885 2.959 1.00 0.00 O ATOM 939 CB ALA A 61 6.453 -5.772 4.347 1.00 0.00 C ATOM 0 H ALA A 61 7.575 -5.559 6.488 1.00 0.00 H new ATOM 0 HA ALA A 61 6.749 -7.811 5.003 1.00 0.00 H new ATOM 0 HB1 ALA A 61 6.105 -6.051 3.352 1.00 0.00 H new ATOM 0 HB2 ALA A 61 5.595 -5.616 5.001 1.00 0.00 H new ATOM 0 HB3 ALA A 61 7.033 -4.851 4.284 1.00 0.00 H new ATOM 945 N LEU A 62 9.697 -6.620 4.272 1.00 0.00 N ATOM 946 CA LEU A 62 11.009 -6.935 3.685 1.00 0.00 C ATOM 947 C LEU A 62 11.432 -8.371 4.064 1.00 0.00 C ATOM 948 O LEU A 62 11.905 -9.141 3.229 1.00 0.00 O ATOM 949 CB LEU A 62 12.060 -5.926 4.203 1.00 0.00 C ATOM 950 CG LEU A 62 11.976 -4.509 3.597 1.00 0.00 C ATOM 951 CD1 LEU A 62 13.213 -3.700 4.023 1.00 0.00 C ATOM 952 CD2 LEU A 62 11.904 -4.539 2.061 1.00 0.00 C ATOM 0 H LEU A 62 9.764 -5.890 4.982 1.00 0.00 H new ATOM 0 HA LEU A 62 10.940 -6.865 2.599 1.00 0.00 H new ATOM 0 HB2 LEU A 62 11.959 -5.846 5.285 1.00 0.00 H new ATOM 0 HB3 LEU A 62 13.053 -6.329 4.005 1.00 0.00 H new ATOM 0 HG LEU A 62 11.062 -4.045 3.968 1.00 0.00 H new ATOM 0 HD11 LEU A 62 13.157 -2.698 3.597 1.00 0.00 H new ATOM 0 HD12 LEU A 62 13.245 -3.630 5.110 1.00 0.00 H new ATOM 0 HD13 LEU A 62 14.114 -4.197 3.664 1.00 0.00 H new ATOM 0 HD21 LEU A 62 11.846 -3.520 1.679 1.00 0.00 H new ATOM 0 HD22 LEU A 62 12.795 -5.025 1.664 1.00 0.00 H new ATOM 0 HD23 LEU A 62 11.019 -5.094 1.749 1.00 0.00 H new ATOM 964 N ALA A 63 11.228 -8.721 5.357 1.00 0.00 N ATOM 965 CA ALA A 63 11.341 -10.072 5.920 1.00 0.00 C ATOM 966 C ALA A 63 10.338 -11.046 5.263 1.00 0.00 C ATOM 967 O ALA A 63 10.595 -12.252 5.208 1.00 0.00 O ATOM 968 CB ALA A 63 11.120 -10.022 7.441 1.00 0.00 C ATOM 0 H ALA A 63 10.968 -8.031 6.062 1.00 0.00 H new ATOM 0 HA ALA A 63 12.344 -10.444 5.712 1.00 0.00 H new ATOM 0 HB1 ALA A 63 11.205 -11.027 7.854 1.00 0.00 H new ATOM 0 HB2 ALA A 63 11.872 -9.378 7.897 1.00 0.00 H new ATOM 0 HB3 ALA A 63 10.127 -9.626 7.651 1.00 0.00 H new ATOM 974 N ALA A 64 9.190 -10.532 4.782 1.00 0.00 N ATOM 975 CA ALA A 64 8.166 -11.281 4.038 1.00 0.00 C ATOM 976 C ALA A 64 8.555 -11.454 2.552 1.00 0.00 C ATOM 977 O ALA A 64 7.979 -12.286 1.850 1.00 0.00 O ATOM 978 CB ALA A 64 6.810 -10.567 4.158 1.00 0.00 C ATOM 0 H ALA A 64 8.944 -9.550 4.906 1.00 0.00 H new ATOM 0 HA ALA A 64 8.090 -12.277 4.474 1.00 0.00 H new ATOM 0 HB1 ALA A 64 6.055 -11.125 3.605 1.00 0.00 H new ATOM 0 HB2 ALA A 64 6.522 -10.508 5.208 1.00 0.00 H new ATOM 0 HB3 ALA A 64 6.891 -9.561 3.746 1.00 0.00 H new ATOM 984 N GLY A 65 9.544 -10.666 2.086 1.00 0.00 N ATOM 985 CA GLY A 65 10.084 -10.680 0.720 1.00 0.00 C ATOM 986 C GLY A 65 9.173 -9.933 -0.276 1.00 0.00 C ATOM 987 O GLY A 65 8.939 -10.416 -1.386 1.00 0.00 O ATOM 0 H GLY A 65 10.005 -9.975 2.679 1.00 0.00 H new ATOM 0 HA2 GLY A 65 11.073 -10.223 0.718 1.00 0.00 H new ATOM 0 HA3 GLY A 65 10.209 -11.712 0.391 1.00 0.00 H new ATOM 991 N PHE A 66 8.662 -8.750 0.120 1.00 0.00 N ATOM 992 CA PHE A 66 7.698 -7.935 -0.633 1.00 0.00 C ATOM 993 C PHE A 66 8.365 -6.651 -1.173 1.00 0.00 C ATOM 994 O PHE A 66 9.480 -6.314 -0.768 1.00 0.00 O ATOM 995 CB PHE A 66 6.494 -7.575 0.262 1.00 0.00 C ATOM 996 CG PHE A 66 5.565 -8.730 0.616 1.00 0.00 C ATOM 997 CD1 PHE A 66 6.025 -10.065 0.531 1.00 0.00 C ATOM 998 CD2 PHE A 66 4.236 -8.474 1.022 1.00 0.00 C ATOM 999 CE1 PHE A 66 5.183 -11.131 0.913 1.00 0.00 C ATOM 1000 CE2 PHE A 66 3.376 -9.546 1.349 1.00 0.00 C ATOM 1001 CZ PHE A 66 3.857 -10.871 1.320 1.00 0.00 C ATOM 0 H PHE A 66 8.922 -8.323 1.009 1.00 0.00 H new ATOM 0 HA PHE A 66 7.346 -8.519 -1.483 1.00 0.00 H new ATOM 0 HB2 PHE A 66 6.870 -7.139 1.187 1.00 0.00 H new ATOM 0 HB3 PHE A 66 5.910 -6.804 -0.240 1.00 0.00 H new ATOM 0 HD1 PHE A 66 7.023 -10.269 0.173 1.00 0.00 H new ATOM 0 HD2 PHE A 66 3.877 -7.457 1.082 1.00 0.00 H new ATOM 0 HE1 PHE A 66 5.553 -12.145 0.894 1.00 0.00 H new ATOM 0 HE2 PHE A 66 2.349 -9.350 1.621 1.00 0.00 H new ATOM 0 HZ PHE A 66 3.211 -11.687 1.609 1.00 0.00 H new ATOM 1011 N ARG A 67 7.691 -5.943 -2.101 1.00 0.00 N ATOM 1012 CA ARG A 67 8.125 -4.670 -2.693 1.00 0.00 C ATOM 1013 C ARG A 67 7.245 -3.490 -2.204 1.00 0.00 C ATOM 1014 O ARG A 67 6.079 -3.714 -1.870 1.00 0.00 O ATOM 1015 CB ARG A 67 8.072 -4.780 -4.234 1.00 0.00 C ATOM 1016 CG ARG A 67 9.383 -5.303 -4.826 1.00 0.00 C ATOM 1017 CD ARG A 67 10.616 -4.466 -4.464 1.00 0.00 C ATOM 1018 NE ARG A 67 11.834 -5.214 -4.812 1.00 0.00 N ATOM 1019 CZ ARG A 67 12.623 -5.006 -5.878 1.00 0.00 C ATOM 1020 NH1 ARG A 67 12.358 -4.034 -6.765 1.00 0.00 N ATOM 1021 NH2 ARG A 67 13.696 -5.790 -6.052 1.00 0.00 N ATOM 0 H ARG A 67 6.794 -6.258 -2.471 1.00 0.00 H new ATOM 0 HA ARG A 67 9.148 -4.468 -2.375 1.00 0.00 H new ATOM 0 HB2 ARG A 67 7.256 -5.444 -4.520 1.00 0.00 H new ATOM 0 HB3 ARG A 67 7.850 -3.801 -4.658 1.00 0.00 H new ATOM 0 HG2 ARG A 67 9.540 -6.326 -4.485 1.00 0.00 H new ATOM 0 HG3 ARG A 67 9.289 -5.340 -5.911 1.00 0.00 H new ATOM 0 HD2 ARG A 67 10.594 -3.516 -4.998 1.00 0.00 H new ATOM 0 HD3 ARG A 67 10.611 -4.233 -3.399 1.00 0.00 H new ATOM 0 HE ARG A 67 12.106 -5.966 -4.180 1.00 0.00 H new ATOM 0 HH11 ARG A 67 11.543 -3.435 -6.636 1.00 0.00 H new ATOM 0 HH12 ARG A 67 12.972 -3.895 -7.568 1.00 0.00 H new ATOM 0 HH21 ARG A 67 13.901 -6.530 -5.380 1.00 0.00 H new ATOM 0 HH22 ARG A 67 14.307 -5.647 -6.856 1.00 0.00 H new ATOM 1035 N PRO A 68 7.775 -2.248 -2.113 1.00 0.00 N ATOM 1036 CA PRO A 68 7.071 -1.055 -1.611 1.00 0.00 C ATOM 1037 C PRO A 68 6.052 -0.435 -2.593 1.00 0.00 C ATOM 1038 O PRO A 68 6.432 0.051 -3.658 1.00 0.00 O ATOM 1039 CB PRO A 68 8.168 -0.045 -1.228 1.00 0.00 C ATOM 1040 CG PRO A 68 9.494 -0.784 -1.413 1.00 0.00 C ATOM 1041 CD PRO A 68 9.150 -1.861 -2.433 1.00 0.00 C ATOM 0 HA PRO A 68 6.452 -1.344 -0.762 1.00 0.00 H new ATOM 0 HB2 PRO A 68 8.122 0.841 -1.861 1.00 0.00 H new ATOM 0 HB3 PRO A 68 8.048 0.292 -0.198 1.00 0.00 H new ATOM 0 HG2 PRO A 68 10.278 -0.120 -1.777 1.00 0.00 H new ATOM 0 HG3 PRO A 68 9.850 -1.214 -0.477 1.00 0.00 H new ATOM 0 HD2 PRO A 68 9.228 -1.481 -3.452 1.00 0.00 H new ATOM 0 HD3 PRO A 68 9.829 -2.710 -2.357 1.00 0.00 H new ATOM 1049 N CYS A 69 4.759 -0.442 -2.217 1.00 0.00 N ATOM 1050 CA CYS A 69 3.612 0.039 -3.004 1.00 0.00 C ATOM 1051 C CYS A 69 3.894 1.448 -3.567 1.00 0.00 C ATOM 1052 O CYS A 69 4.326 2.336 -2.824 1.00 0.00 O ATOM 1053 CB CYS A 69 2.350 -0.027 -2.103 1.00 0.00 C ATOM 1054 SG CYS A 69 0.858 0.723 -2.827 1.00 0.00 S ATOM 0 H CYS A 69 4.473 -0.803 -1.307 1.00 0.00 H new ATOM 0 HA CYS A 69 3.439 -0.592 -3.876 1.00 0.00 H new ATOM 0 HB2 CYS A 69 2.140 -1.071 -1.872 1.00 0.00 H new ATOM 0 HB3 CYS A 69 2.568 0.471 -1.158 1.00 0.00 H new ATOM 0 HG CYS A 69 0.267 1.462 -1.935 1.00 0.00 H new ATOM 1059 N LYS A 70 3.678 1.663 -4.881 1.00 0.00 N ATOM 1060 CA LYS A 70 4.172 2.818 -5.647 1.00 0.00 C ATOM 1061 C LYS A 70 3.434 4.121 -5.255 1.00 0.00 C ATOM 1062 O LYS A 70 3.674 5.166 -5.865 1.00 0.00 O ATOM 1063 CB LYS A 70 4.031 2.527 -7.158 1.00 0.00 C ATOM 1064 CG LYS A 70 5.218 3.061 -7.979 1.00 0.00 C ATOM 1065 CD LYS A 70 6.141 1.942 -8.480 1.00 0.00 C ATOM 1066 CE LYS A 70 6.687 2.297 -9.872 1.00 0.00 C ATOM 1067 NZ LYS A 70 6.839 3.751 -10.051 1.00 0.00 N ATOM 0 H LYS A 70 3.137 1.015 -5.453 1.00 0.00 H new ATOM 0 HA LYS A 70 5.225 2.971 -5.409 1.00 0.00 H new ATOM 0 HB2 LYS A 70 3.944 1.451 -7.310 1.00 0.00 H new ATOM 0 HB3 LYS A 70 3.109 2.976 -7.526 1.00 0.00 H new ATOM 0 HG2 LYS A 70 4.840 3.625 -8.832 1.00 0.00 H new ATOM 0 HG3 LYS A 70 5.794 3.756 -7.368 1.00 0.00 H new ATOM 0 HD2 LYS A 70 6.966 1.799 -7.782 1.00 0.00 H new ATOM 0 HD3 LYS A 70 5.594 1.000 -8.524 1.00 0.00 H new ATOM 0 HE2 LYS A 70 7.652 1.811 -10.018 1.00 0.00 H new ATOM 0 HE3 LYS A 70 6.015 1.906 -10.636 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 7.577 3.938 -10.759 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 5.938 4.157 -10.374 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 7.109 4.186 -9.146 1.00 0.00 H new ATOM 1081 N ARG A 71 2.525 4.060 -4.264 1.00 0.00 N ATOM 1082 CA ARG A 71 1.682 5.153 -3.747 1.00 0.00 C ATOM 1083 C ARG A 71 1.872 5.371 -2.229 1.00 0.00 C ATOM 1084 O ARG A 71 1.791 6.495 -1.733 1.00 0.00 O ATOM 1085 CB ARG A 71 0.207 4.816 -4.070 1.00 0.00 C ATOM 1086 CG ARG A 71 -0.564 5.976 -4.713 1.00 0.00 C ATOM 1087 CD ARG A 71 -1.400 5.501 -5.911 1.00 0.00 C ATOM 1088 NE ARG A 71 -1.496 6.550 -6.936 1.00 0.00 N ATOM 1089 CZ ARG A 71 -0.841 6.568 -8.112 1.00 0.00 C ATOM 1090 NH1 ARG A 71 0.082 5.641 -8.413 1.00 0.00 N ATOM 1091 NH2 ARG A 71 -1.118 7.530 -9.003 1.00 0.00 N ATOM 0 H ARG A 71 2.348 3.185 -3.770 1.00 0.00 H new ATOM 0 HA ARG A 71 1.977 6.085 -4.229 1.00 0.00 H new ATOM 0 HB2 ARG A 71 0.178 3.957 -4.740 1.00 0.00 H new ATOM 0 HB3 ARG A 71 -0.299 4.521 -3.151 1.00 0.00 H new ATOM 0 HG2 ARG A 71 -1.217 6.435 -3.971 1.00 0.00 H new ATOM 0 HG3 ARG A 71 0.137 6.744 -5.039 1.00 0.00 H new ATOM 0 HD2 ARG A 71 -0.949 4.607 -6.342 1.00 0.00 H new ATOM 0 HD3 ARG A 71 -2.399 5.224 -5.575 1.00 0.00 H new ATOM 0 HE ARG A 71 -2.115 7.336 -6.738 1.00 0.00 H new ATOM 0 HH11 ARG A 71 0.300 4.902 -7.744 1.00 0.00 H new ATOM 0 HH12 ARG A 71 0.565 5.675 -9.311 1.00 0.00 H new ATOM 0 HH21 ARG A 71 -1.819 8.239 -8.787 1.00 0.00 H new ATOM 0 HH22 ARG A 71 -0.628 7.553 -9.897 1.00 0.00 H new ATOM 1105 N CYS A 72 2.097 4.269 -1.480 1.00 0.00 N ATOM 1106 CA CYS A 72 2.083 4.160 -0.014 1.00 0.00 C ATOM 1107 C CYS A 72 3.487 4.404 0.583 1.00 0.00 C ATOM 1108 O CYS A 72 3.680 5.298 1.406 1.00 0.00 O ATOM 1109 CB CYS A 72 1.549 2.764 0.375 1.00 0.00 C ATOM 1110 SG CYS A 72 -0.267 2.695 0.358 1.00 0.00 S ATOM 0 H CYS A 72 2.307 3.373 -1.919 1.00 0.00 H new ATOM 0 HA CYS A 72 1.428 4.929 0.397 1.00 0.00 H new ATOM 0 HB2 CYS A 72 1.946 2.020 -0.315 1.00 0.00 H new ATOM 0 HB3 CYS A 72 1.912 2.502 1.369 1.00 0.00 H new ATOM 0 HG CYS A 72 -0.709 2.591 1.576 1.00 0.00 H new ATOM 1115 N GLN A 73 4.459 3.558 0.175 1.00 0.00 N ATOM 1116 CA GLN A 73 5.735 3.316 0.861 1.00 0.00 C ATOM 1117 C GLN A 73 6.796 4.364 0.444 1.00 0.00 C ATOM 1118 O GLN A 73 7.368 5.014 1.324 1.00 0.00 O ATOM 1119 CB GLN A 73 6.188 1.882 0.502 1.00 0.00 C ATOM 1120 CG GLN A 73 6.475 0.992 1.728 1.00 0.00 C ATOM 1121 CD GLN A 73 7.125 1.723 2.912 1.00 0.00 C ATOM 1122 OE1 GLN A 73 8.350 1.766 3.000 1.00 0.00 O ATOM 1123 NE2 GLN A 73 6.334 2.302 3.823 1.00 0.00 N ATOM 0 H GLN A 73 4.366 3.005 -0.677 1.00 0.00 H new ATOM 0 HA GLN A 73 5.613 3.412 1.940 1.00 0.00 H new ATOM 0 HB2 GLN A 73 5.416 1.409 -0.105 1.00 0.00 H new ATOM 0 HB3 GLN A 73 7.087 1.938 -0.112 1.00 0.00 H new ATOM 0 HG2 GLN A 73 5.539 0.546 2.063 1.00 0.00 H new ATOM 0 HG3 GLN A 73 7.126 0.174 1.422 1.00 0.00 H new ATOM 0 HE21 GLN A 73 5.320 2.250 3.725 1.00 0.00 H new ATOM 0 HE22 GLN A 73 6.745 2.795 4.616 1.00 0.00 H new