USER MOD reduce.3.24.130724 H: found=0, std=0, add=491, rem=0, adj=11 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 -174:sc= -0.284 USER MOD Set 1.2: A 42 CYS SG : rot 56:sc= 1.93 USER MOD Set 1.3: A 69 CYS SG : rot 169:sc= -0.314 USER MOD Set 1.4: A 72 CYS SG : rot -65:sc= -1.24 USER MOD Set 2.1: A 11 GLN : amide:sc= -0.0307 K(o=-0.26,f=-2.4) USER MOD Set 2.2: A 14 GLN : amide:sc= -0.229 K(o=-0.26,f=-2.6!) USER MOD Single : A 15 SER OG : rot 180:sc= 0.00719 USER MOD Single : A 22 ASN : amide:sc= -0.537 X(o=-0.54,f=-0.46) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 THR OG1 : rot 160:sc= -0.0789 USER MOD Single : A 41 SER OG : rot 57:sc= 0.395 USER MOD Single : A 46 HIS : no HD1:sc= -0.892 X(o=-0.89,f=-0.64) USER MOD Single : A 51 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 55 TYR OH : rot -15:sc= 0 USER MOD Single : A 57 ASN : amide:sc= -0.252 K(o=-0.25,f=-5.6!) USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 70 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 73 GLN : amide:sc= -0.663 X(o=-0.66,f=-0.66) USER MOD ----------------------------------------------------------------- ATOM 131 N ASP A 9 -7.690 -3.483 14.524 1.00 0.00 N ATOM 132 CA ASP A 9 -7.577 -3.835 13.102 1.00 0.00 C ATOM 133 C ASP A 9 -8.690 -3.166 12.266 1.00 0.00 C ATOM 134 O ASP A 9 -8.569 -3.059 11.044 1.00 0.00 O ATOM 135 CB ASP A 9 -7.606 -5.370 12.944 1.00 0.00 C ATOM 136 CG ASP A 9 -8.674 -6.046 13.814 1.00 0.00 C ATOM 137 OD1 ASP A 9 -9.621 -5.338 14.222 1.00 0.00 O ATOM 138 OD2 ASP A 9 -8.527 -7.264 14.056 1.00 0.00 O ATOM 0 HA ASP A 9 -6.626 -3.460 12.724 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -7.788 -5.618 11.898 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -6.627 -5.774 13.202 1.00 0.00 H new ATOM 143 N ASP A 10 -9.767 -2.705 12.930 1.00 0.00 N ATOM 144 CA ASP A 10 -10.828 -1.863 12.357 1.00 0.00 C ATOM 145 C ASP A 10 -10.230 -0.686 11.560 1.00 0.00 C ATOM 146 O ASP A 10 -10.157 -0.702 10.326 1.00 0.00 O ATOM 147 CB ASP A 10 -11.754 -1.369 13.492 1.00 0.00 C ATOM 148 CG ASP A 10 -12.285 -2.498 14.382 1.00 0.00 C ATOM 149 OD1 ASP A 10 -12.532 -3.594 13.833 1.00 0.00 O ATOM 150 OD2 ASP A 10 -12.444 -2.247 15.598 1.00 0.00 O ATOM 0 H ASP A 10 -9.925 -2.918 13.915 1.00 0.00 H new ATOM 0 HA ASP A 10 -11.418 -2.453 11.655 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -11.209 -0.655 14.110 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -12.597 -0.834 13.055 1.00 0.00 H new ATOM 155 N GLN A 11 -9.769 0.361 12.280 1.00 0.00 N ATOM 156 CA GLN A 11 -9.322 1.632 11.693 1.00 0.00 C ATOM 157 C GLN A 11 -7.904 1.489 11.103 1.00 0.00 C ATOM 158 O GLN A 11 -7.484 2.311 10.288 1.00 0.00 O ATOM 159 CB GLN A 11 -9.372 2.737 12.771 1.00 0.00 C ATOM 160 CG GLN A 11 -9.955 4.066 12.253 1.00 0.00 C ATOM 161 CD GLN A 11 -9.381 5.327 12.914 1.00 0.00 C ATOM 162 OE1 GLN A 11 -9.212 6.345 12.244 1.00 0.00 O ATOM 163 NE2 GLN A 11 -9.086 5.290 14.217 1.00 0.00 N ATOM 0 H GLN A 11 -9.698 0.341 13.297 1.00 0.00 H new ATOM 0 HA GLN A 11 -9.988 1.909 10.876 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -9.972 2.388 13.612 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -8.365 2.913 13.149 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -9.783 4.127 11.178 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -11.035 4.055 12.403 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -9.236 4.433 14.750 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -8.711 6.119 14.679 1.00 0.00 H new ATOM 172 N ARG A 12 -7.168 0.423 11.493 1.00 0.00 N ATOM 173 CA ARG A 12 -6.009 -0.096 10.748 1.00 0.00 C ATOM 174 C ARG A 12 -6.363 -0.181 9.239 1.00 0.00 C ATOM 175 O ARG A 12 -5.729 0.416 8.372 1.00 0.00 O ATOM 176 CB ARG A 12 -5.607 -1.491 11.262 1.00 0.00 C ATOM 177 CG ARG A 12 -4.763 -1.536 12.540 1.00 0.00 C ATOM 178 CD ARG A 12 -3.294 -1.160 12.317 1.00 0.00 C ATOM 179 NE ARG A 12 -3.150 0.219 11.828 1.00 0.00 N ATOM 180 CZ ARG A 12 -3.058 1.329 12.583 1.00 0.00 C ATOM 181 NH1 ARG A 12 -3.121 1.275 13.922 1.00 0.00 N ATOM 182 NH2 ARG A 12 -2.902 2.519 11.983 1.00 0.00 N ATOM 0 H ARG A 12 -7.368 -0.103 12.344 1.00 0.00 H new ATOM 0 HA ARG A 12 -5.168 0.582 10.896 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -6.517 -2.065 11.435 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -5.055 -1.999 10.471 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -5.196 -0.858 13.276 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -4.813 -2.539 12.963 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -2.744 -1.273 13.251 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -2.848 -1.848 11.599 1.00 0.00 H new ATOM 0 HE ARG A 12 -3.117 0.347 10.817 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -3.241 0.377 14.391 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -3.049 2.132 14.471 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -2.854 2.575 10.966 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -2.831 3.368 12.544 1.00 0.00 H new ATOM 196 N TRP A 13 -7.452 -0.954 8.968 1.00 0.00 N ATOM 197 CA TRP A 13 -8.008 -1.130 7.623 1.00 0.00 C ATOM 198 C TRP A 13 -8.714 0.149 7.127 1.00 0.00 C ATOM 199 O TRP A 13 -8.919 0.301 5.920 1.00 0.00 O ATOM 200 CB TRP A 13 -8.972 -2.339 7.567 1.00 0.00 C ATOM 201 CG TRP A 13 -9.202 -2.865 6.174 1.00 0.00 C ATOM 202 CD1 TRP A 13 -10.371 -2.860 5.495 1.00 0.00 C ATOM 203 CD2 TRP A 13 -8.208 -3.407 5.248 1.00 0.00 C ATOM 204 NE1 TRP A 13 -10.178 -3.336 4.215 1.00 0.00 N ATOM 205 CE2 TRP A 13 -8.860 -3.682 4.002 1.00 0.00 C ATOM 206 CE3 TRP A 13 -6.823 -3.693 5.328 1.00 0.00 C ATOM 207 CZ2 TRP A 13 -8.162 -4.182 2.888 1.00 0.00 C ATOM 208 CZ3 TRP A 13 -6.136 -4.291 4.245 1.00 0.00 C ATOM 209 CH2 TRP A 13 -6.802 -4.530 3.026 1.00 0.00 C ATOM 0 H TRP A 13 -7.960 -1.468 9.688 1.00 0.00 H new ATOM 0 HA TRP A 13 -7.171 -1.330 6.955 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -8.572 -3.141 8.187 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -9.930 -2.049 7.999 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -11.318 -2.531 5.896 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -10.915 -3.421 3.516 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -6.282 -3.451 6.231 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -8.662 -4.298 1.938 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -5.097 -4.565 4.353 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -6.272 -4.979 2.199 1.00 0.00 H new ATOM 220 N GLN A 14 -9.073 1.083 8.040 1.00 0.00 N ATOM 221 CA GLN A 14 -9.556 2.428 7.666 1.00 0.00 C ATOM 222 C GLN A 14 -8.419 3.253 7.025 1.00 0.00 C ATOM 223 O GLN A 14 -8.576 3.760 5.911 1.00 0.00 O ATOM 224 CB GLN A 14 -10.149 3.142 8.899 1.00 0.00 C ATOM 225 CG GLN A 14 -9.512 4.519 9.178 1.00 0.00 C ATOM 226 CD GLN A 14 -10.500 5.692 9.266 1.00 0.00 C ATOM 227 OE1 GLN A 14 -11.368 5.694 10.138 1.00 0.00 O ATOM 228 NE2 GLN A 14 -10.387 6.697 8.391 1.00 0.00 N ATOM 0 H GLN A 14 -9.036 0.925 9.047 1.00 0.00 H new ATOM 0 HA GLN A 14 -10.348 2.327 6.923 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -11.222 3.269 8.754 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -10.019 2.506 9.775 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -8.957 4.462 10.114 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -8.788 4.733 8.391 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -9.659 6.672 7.677 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -11.029 7.488 8.438 1.00 0.00 H new ATOM 237 N SER A 15 -7.268 3.378 7.716 1.00 0.00 N ATOM 238 CA SER A 15 -6.027 3.968 7.182 1.00 0.00 C ATOM 239 C SER A 15 -5.606 3.316 5.838 1.00 0.00 C ATOM 240 O SER A 15 -5.085 3.982 4.944 1.00 0.00 O ATOM 241 CB SER A 15 -4.899 3.876 8.226 1.00 0.00 C ATOM 242 OG SER A 15 -5.338 4.276 9.509 1.00 0.00 O ATOM 0 H SER A 15 -7.175 3.064 8.682 1.00 0.00 H new ATOM 0 HA SER A 15 -6.221 5.020 6.974 1.00 0.00 H new ATOM 0 HB2 SER A 15 -4.528 2.852 8.271 1.00 0.00 H new ATOM 0 HB3 SER A 15 -4.064 4.504 7.915 1.00 0.00 H new ATOM 0 HG SER A 15 -4.597 4.203 10.146 1.00 0.00 H new ATOM 248 N VAL A 16 -5.836 1.990 5.736 1.00 0.00 N ATOM 249 CA VAL A 16 -5.343 1.097 4.679 1.00 0.00 C ATOM 250 C VAL A 16 -6.353 1.037 3.513 1.00 0.00 C ATOM 251 O VAL A 16 -5.951 0.817 2.363 1.00 0.00 O ATOM 252 CB VAL A 16 -5.065 -0.313 5.266 1.00 0.00 C ATOM 253 CG1 VAL A 16 -5.304 -1.433 4.236 1.00 0.00 C ATOM 254 CG2 VAL A 16 -3.623 -0.457 5.787 1.00 0.00 C ATOM 0 H VAL A 16 -6.400 1.493 6.426 1.00 0.00 H new ATOM 0 HA VAL A 16 -4.406 1.489 4.283 1.00 0.00 H new ATOM 0 HB VAL A 16 -5.768 -0.415 6.093 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -5.096 -2.400 4.695 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -6.341 -1.405 3.902 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -4.644 -1.288 3.381 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -3.479 -1.461 6.187 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -2.922 -0.289 4.969 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -3.445 0.276 6.574 1.00 0.00 H new ATOM 264 N LEU A 17 -7.657 1.229 3.788 1.00 0.00 N ATOM 265 CA LEU A 17 -8.730 1.351 2.789 1.00 0.00 C ATOM 266 C LEU A 17 -8.637 2.703 2.047 1.00 0.00 C ATOM 267 O LEU A 17 -8.840 2.762 0.834 1.00 0.00 O ATOM 268 CB LEU A 17 -10.113 1.229 3.465 1.00 0.00 C ATOM 269 CG LEU A 17 -10.687 -0.201 3.556 1.00 0.00 C ATOM 270 CD1 LEU A 17 -12.208 -0.122 3.761 1.00 0.00 C ATOM 271 CD2 LEU A 17 -10.395 -1.027 2.293 1.00 0.00 C ATOM 0 H LEU A 17 -8.002 1.306 4.745 1.00 0.00 H new ATOM 0 HA LEU A 17 -8.610 0.543 2.068 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -10.042 1.638 4.473 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -10.821 1.851 2.918 1.00 0.00 H new ATOM 0 HG LEU A 17 -10.205 -0.697 4.398 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -12.619 -1.129 3.826 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -12.423 0.418 4.683 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -12.662 0.401 2.920 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -10.819 -2.025 2.405 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -10.842 -0.538 1.427 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -9.317 -1.104 2.150 1.00 0.00 H new ATOM 283 N ALA A 18 -8.315 3.782 2.785 1.00 0.00 N ATOM 284 CA ALA A 18 -8.024 5.122 2.256 1.00 0.00 C ATOM 285 C ALA A 18 -6.839 5.068 1.263 1.00 0.00 C ATOM 286 O ALA A 18 -6.674 5.959 0.430 1.00 0.00 O ATOM 287 CB ALA A 18 -7.721 6.093 3.408 1.00 0.00 C ATOM 0 H ALA A 18 -8.249 3.740 3.802 1.00 0.00 H new ATOM 0 HA ALA A 18 -8.902 5.483 1.720 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -7.507 7.082 3.003 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -8.584 6.151 4.071 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -6.857 5.735 3.968 1.00 0.00 H new ATOM 293 N ARG A 19 -6.010 4.010 1.384 1.00 0.00 N ATOM 294 CA ARG A 19 -4.793 3.765 0.598 1.00 0.00 C ATOM 295 C ARG A 19 -3.627 4.656 1.088 1.00 0.00 C ATOM 296 O ARG A 19 -2.644 4.846 0.372 1.00 0.00 O ATOM 297 CB ARG A 19 -5.083 3.960 -0.904 1.00 0.00 C ATOM 298 CG ARG A 19 -4.414 2.894 -1.789 1.00 0.00 C ATOM 299 CD ARG A 19 -3.313 3.520 -2.657 1.00 0.00 C ATOM 300 NE ARG A 19 -3.831 3.937 -3.969 1.00 0.00 N ATOM 301 CZ ARG A 19 -3.109 4.031 -5.102 1.00 0.00 C ATOM 302 NH1 ARG A 19 -1.798 3.740 -5.124 1.00 0.00 N ATOM 303 NH2 ARG A 19 -3.710 4.423 -6.235 1.00 0.00 N ATOM 0 H ARG A 19 -6.183 3.271 2.066 1.00 0.00 H new ATOM 0 HA ARG A 19 -4.480 2.731 0.744 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -6.161 3.935 -1.067 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -4.737 4.947 -1.210 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -3.988 2.110 -1.163 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -5.162 2.422 -2.426 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -2.888 4.382 -2.142 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -2.505 2.801 -2.796 1.00 0.00 H new ATOM 0 HE ARG A 19 -4.821 4.175 -4.026 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -1.328 3.440 -4.270 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -1.273 3.819 -5.995 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -4.705 4.647 -6.233 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -3.172 4.497 -7.098 1.00 0.00 H new ATOM 317 N ASP A 20 -3.770 5.209 2.310 1.00 0.00 N ATOM 318 CA ASP A 20 -2.983 6.326 2.847 1.00 0.00 C ATOM 319 C ASP A 20 -1.465 6.034 2.744 1.00 0.00 C ATOM 320 O ASP A 20 -0.920 5.363 3.623 1.00 0.00 O ATOM 321 CB ASP A 20 -3.411 6.594 4.308 1.00 0.00 C ATOM 322 CG ASP A 20 -2.452 7.518 5.066 1.00 0.00 C ATOM 323 OD1 ASP A 20 -2.061 8.550 4.477 1.00 0.00 O ATOM 324 OD2 ASP A 20 -2.129 7.182 6.226 1.00 0.00 O ATOM 0 H ASP A 20 -4.468 4.872 2.973 1.00 0.00 H new ATOM 0 HA ASP A 20 -3.176 7.221 2.255 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -4.407 7.036 4.311 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -3.482 5.644 4.838 1.00 0.00 H new ATOM 329 N PRO A 21 -0.768 6.487 1.670 1.00 0.00 N ATOM 330 CA PRO A 21 0.617 6.099 1.359 1.00 0.00 C ATOM 331 C PRO A 21 1.623 6.543 2.449 1.00 0.00 C ATOM 332 O PRO A 21 2.674 5.932 2.640 1.00 0.00 O ATOM 333 CB PRO A 21 0.946 6.758 0.010 1.00 0.00 C ATOM 334 CG PRO A 21 0.006 7.959 -0.046 1.00 0.00 C ATOM 335 CD PRO A 21 -1.237 7.462 0.692 1.00 0.00 C ATOM 0 HA PRO A 21 0.703 5.013 1.317 1.00 0.00 H new ATOM 0 HB2 PRO A 21 1.991 7.065 -0.041 1.00 0.00 H new ATOM 0 HB3 PRO A 21 0.773 6.075 -0.822 1.00 0.00 H new ATOM 0 HG2 PRO A 21 0.440 8.833 0.439 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -0.222 8.245 -1.073 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -1.754 8.287 1.182 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -1.945 7.008 -0.001 1.00 0.00 H new ATOM 343 N ASN A 22 1.281 7.647 3.151 1.00 0.00 N ATOM 344 CA ASN A 22 2.125 8.402 4.085 1.00 0.00 C ATOM 345 C ASN A 22 2.265 7.669 5.437 1.00 0.00 C ATOM 346 O ASN A 22 2.975 8.143 6.331 1.00 0.00 O ATOM 347 CB ASN A 22 1.518 9.807 4.302 1.00 0.00 C ATOM 348 CG ASN A 22 2.241 10.636 5.370 1.00 0.00 C ATOM 349 OD1 ASN A 22 3.265 11.259 5.097 1.00 0.00 O ATOM 350 ND2 ASN A 22 1.705 10.652 6.594 1.00 0.00 N ATOM 0 H ASN A 22 0.349 8.054 3.070 1.00 0.00 H new ATOM 0 HA ASN A 22 3.122 8.493 3.654 1.00 0.00 H new ATOM 0 HB2 ASN A 22 1.539 10.351 3.358 1.00 0.00 H new ATOM 0 HB3 ASN A 22 0.471 9.700 4.586 1.00 0.00 H new ATOM 0 HD21 ASN A 22 2.147 11.193 7.337 1.00 0.00 H new ATOM 0 HD22 ASN A 22 0.854 10.123 6.785 1.00 0.00 H new ATOM 357 N ALA A 23 1.611 6.501 5.589 1.00 0.00 N ATOM 358 CA ALA A 23 1.747 5.589 6.734 1.00 0.00 C ATOM 359 C ALA A 23 2.912 4.597 6.520 1.00 0.00 C ATOM 360 O ALA A 23 3.080 3.661 7.303 1.00 0.00 O ATOM 361 CB ALA A 23 0.425 4.838 6.958 1.00 0.00 C ATOM 0 H ALA A 23 0.951 6.157 4.891 1.00 0.00 H new ATOM 0 HA ALA A 23 1.976 6.177 7.623 1.00 0.00 H new ATOM 0 HB1 ALA A 23 0.529 4.163 7.807 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -0.371 5.555 7.160 1.00 0.00 H new ATOM 0 HB3 ALA A 23 0.178 4.263 6.066 1.00 0.00 H new ATOM 367 N ASP A 24 3.730 4.826 5.475 1.00 0.00 N ATOM 368 CA ASP A 24 5.082 4.269 5.311 1.00 0.00 C ATOM 369 C ASP A 24 5.860 4.291 6.644 1.00 0.00 C ATOM 370 O ASP A 24 6.191 5.363 7.153 1.00 0.00 O ATOM 371 CB ASP A 24 5.823 5.056 4.206 1.00 0.00 C ATOM 372 CG ASP A 24 7.269 4.596 3.991 1.00 0.00 C ATOM 373 OD1 ASP A 24 8.055 4.684 4.961 1.00 0.00 O ATOM 374 OD2 ASP A 24 7.572 4.169 2.854 1.00 0.00 O ATOM 0 H ASP A 24 3.456 5.425 4.696 1.00 0.00 H new ATOM 0 HA ASP A 24 5.007 3.224 5.010 1.00 0.00 H new ATOM 0 HB2 ASP A 24 5.275 4.954 3.269 1.00 0.00 H new ATOM 0 HB3 ASP A 24 5.822 6.115 4.463 1.00 0.00 H new ATOM 379 N GLY A 25 6.164 3.101 7.198 1.00 0.00 N ATOM 380 CA GLY A 25 7.017 2.898 8.376 1.00 0.00 C ATOM 381 C GLY A 25 6.230 3.047 9.695 1.00 0.00 C ATOM 382 O GLY A 25 6.709 2.636 10.754 1.00 0.00 O ATOM 0 H GLY A 25 5.806 2.224 6.820 1.00 0.00 H new ATOM 0 HA2 GLY A 25 7.465 1.905 8.332 1.00 0.00 H new ATOM 0 HA3 GLY A 25 7.835 3.618 8.359 1.00 0.00 H new ATOM 386 N GLU A 26 5.029 3.653 9.630 1.00 0.00 N ATOM 387 CA GLU A 26 4.052 3.748 10.726 1.00 0.00 C ATOM 388 C GLU A 26 3.441 2.365 11.032 1.00 0.00 C ATOM 389 O GLU A 26 3.067 2.082 12.171 1.00 0.00 O ATOM 390 CB GLU A 26 2.958 4.777 10.365 1.00 0.00 C ATOM 391 CG GLU A 26 2.487 5.590 11.586 1.00 0.00 C ATOM 392 CD GLU A 26 1.287 6.503 11.312 1.00 0.00 C ATOM 393 OE1 GLU A 26 0.915 6.658 10.127 1.00 0.00 O ATOM 394 OE2 GLU A 26 0.756 7.040 12.309 1.00 0.00 O ATOM 0 H GLU A 26 4.702 4.107 8.777 1.00 0.00 H new ATOM 0 HA GLU A 26 4.561 4.089 11.628 1.00 0.00 H new ATOM 0 HB2 GLU A 26 3.341 5.458 9.605 1.00 0.00 H new ATOM 0 HB3 GLU A 26 2.105 4.258 9.927 1.00 0.00 H new ATOM 0 HG2 GLU A 26 2.228 4.900 12.389 1.00 0.00 H new ATOM 0 HG3 GLU A 26 3.317 6.199 11.945 1.00 0.00 H new ATOM 401 N PHE A 27 3.353 1.493 10.001 1.00 0.00 N ATOM 402 CA PHE A 27 3.082 0.055 10.141 1.00 0.00 C ATOM 403 C PHE A 27 3.340 -0.713 8.823 1.00 0.00 C ATOM 404 O PHE A 27 3.759 -0.134 7.821 1.00 0.00 O ATOM 405 CB PHE A 27 1.622 -0.168 10.591 1.00 0.00 C ATOM 406 CG PHE A 27 0.557 0.537 9.759 1.00 0.00 C ATOM 407 CD1 PHE A 27 0.265 1.906 9.963 1.00 0.00 C ATOM 408 CD2 PHE A 27 -0.172 -0.192 8.789 1.00 0.00 C ATOM 409 CE1 PHE A 27 -0.787 2.522 9.253 1.00 0.00 C ATOM 410 CE2 PHE A 27 -1.225 0.425 8.080 1.00 0.00 C ATOM 411 CZ PHE A 27 -1.532 1.782 8.310 1.00 0.00 C ATOM 0 H PHE A 27 3.472 1.782 9.030 1.00 0.00 H new ATOM 0 HA PHE A 27 3.766 -0.333 10.896 1.00 0.00 H new ATOM 0 HB2 PHE A 27 1.417 -1.238 10.578 1.00 0.00 H new ATOM 0 HB3 PHE A 27 1.526 0.162 11.625 1.00 0.00 H new ATOM 0 HD1 PHE A 27 0.850 2.482 10.665 1.00 0.00 H new ATOM 0 HD2 PHE A 27 0.078 -1.224 8.591 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -1.022 3.561 9.431 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -1.796 -0.143 7.361 1.00 0.00 H new ATOM 0 HZ PHE A 27 -2.336 2.254 7.765 1.00 0.00 H new ATOM 421 N VAL A 28 3.048 -2.033 8.837 1.00 0.00 N ATOM 422 CA VAL A 28 2.826 -2.886 7.660 1.00 0.00 C ATOM 423 C VAL A 28 1.523 -3.693 7.849 1.00 0.00 C ATOM 424 O VAL A 28 0.921 -3.649 8.927 1.00 0.00 O ATOM 425 CB VAL A 28 4.038 -3.823 7.401 1.00 0.00 C ATOM 426 CG1 VAL A 28 5.378 -3.071 7.546 1.00 0.00 C ATOM 427 CG2 VAL A 28 4.069 -5.048 8.335 1.00 0.00 C ATOM 0 H VAL A 28 2.958 -2.551 9.711 1.00 0.00 H new ATOM 0 HA VAL A 28 2.724 -2.251 6.780 1.00 0.00 H new ATOM 0 HB VAL A 28 3.910 -4.172 6.376 1.00 0.00 H new ATOM 0 HG11 VAL A 28 6.203 -3.758 7.358 1.00 0.00 H new ATOM 0 HG12 VAL A 28 5.416 -2.253 6.827 1.00 0.00 H new ATOM 0 HG13 VAL A 28 5.463 -2.670 8.556 1.00 0.00 H new ATOM 0 HG21 VAL A 28 4.940 -5.661 8.102 1.00 0.00 H new ATOM 0 HG22 VAL A 28 4.127 -4.714 9.371 1.00 0.00 H new ATOM 0 HG23 VAL A 28 3.162 -5.636 8.194 1.00 0.00 H new ATOM 437 N PHE A 29 1.074 -4.430 6.809 1.00 0.00 N ATOM 438 CA PHE A 29 0.044 -5.475 6.921 1.00 0.00 C ATOM 439 C PHE A 29 0.360 -6.684 6.006 1.00 0.00 C ATOM 440 O PHE A 29 1.140 -6.589 5.059 1.00 0.00 O ATOM 441 CB PHE A 29 -1.361 -4.918 6.601 1.00 0.00 C ATOM 442 CG PHE A 29 -1.622 -4.456 5.173 1.00 0.00 C ATOM 443 CD1 PHE A 29 -0.988 -5.073 4.073 1.00 0.00 C ATOM 444 CD2 PHE A 29 -2.548 -3.404 4.939 1.00 0.00 C ATOM 445 CE1 PHE A 29 -1.354 -4.728 2.754 1.00 0.00 C ATOM 446 CE2 PHE A 29 -2.900 -3.048 3.621 1.00 0.00 C ATOM 447 CZ PHE A 29 -2.306 -3.712 2.527 1.00 0.00 C ATOM 0 H PHE A 29 1.424 -4.311 5.858 1.00 0.00 H new ATOM 0 HA PHE A 29 0.050 -5.818 7.955 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -2.093 -5.688 6.845 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -1.550 -4.076 7.267 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -0.219 -5.813 4.241 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -2.984 -2.875 5.774 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -0.905 -5.243 1.918 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -3.625 -2.266 3.449 1.00 0.00 H new ATOM 0 HZ PHE A 29 -2.580 -3.443 1.517 1.00 0.00 H new ATOM 457 N ALA A 30 -0.253 -7.844 6.334 1.00 0.00 N ATOM 458 CA ALA A 30 0.113 -9.190 5.876 1.00 0.00 C ATOM 459 C ALA A 30 -1.140 -10.014 5.508 1.00 0.00 C ATOM 460 O ALA A 30 -1.981 -10.274 6.376 1.00 0.00 O ATOM 461 CB ALA A 30 0.927 -9.906 6.968 1.00 0.00 C ATOM 0 H ALA A 30 -1.059 -7.859 6.959 1.00 0.00 H new ATOM 0 HA ALA A 30 0.723 -9.096 4.978 1.00 0.00 H new ATOM 0 HB1 ALA A 30 1.197 -10.905 6.625 1.00 0.00 H new ATOM 0 HB2 ALA A 30 1.833 -9.337 7.178 1.00 0.00 H new ATOM 0 HB3 ALA A 30 0.329 -9.984 7.876 1.00 0.00 H new ATOM 467 N VAL A 31 -1.264 -10.445 4.238 1.00 0.00 N ATOM 468 CA VAL A 31 -2.297 -11.374 3.753 1.00 0.00 C ATOM 469 C VAL A 31 -1.793 -12.829 3.858 1.00 0.00 C ATOM 470 O VAL A 31 -1.016 -13.281 3.015 1.00 0.00 O ATOM 471 CB VAL A 31 -2.695 -11.018 2.297 1.00 0.00 C ATOM 472 CG1 VAL A 31 -3.743 -11.994 1.730 1.00 0.00 C ATOM 473 CG2 VAL A 31 -3.266 -9.593 2.174 1.00 0.00 C ATOM 0 H VAL A 31 -0.627 -10.145 3.500 1.00 0.00 H new ATOM 0 HA VAL A 31 -3.186 -11.280 4.376 1.00 0.00 H new ATOM 0 HB VAL A 31 -1.770 -11.090 1.725 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -3.992 -11.707 0.708 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -3.338 -13.006 1.734 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -4.642 -11.961 2.346 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -3.529 -9.395 1.135 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -4.156 -9.503 2.797 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -2.518 -8.872 2.503 1.00 0.00 H new ATOM 483 N ARG A 32 -2.255 -13.566 4.888 1.00 0.00 N ATOM 484 CA ARG A 32 -1.785 -14.907 5.261 1.00 0.00 C ATOM 485 C ARG A 32 -1.933 -15.900 4.087 1.00 0.00 C ATOM 486 O ARG A 32 -1.237 -16.916 4.042 1.00 0.00 O ATOM 487 CB ARG A 32 -2.559 -15.390 6.505 1.00 0.00 C ATOM 488 CG ARG A 32 -3.769 -16.266 6.143 1.00 0.00 C ATOM 489 CD ARG A 32 -4.906 -16.113 7.164 1.00 0.00 C ATOM 490 NE ARG A 32 -5.509 -17.418 7.478 1.00 0.00 N ATOM 491 CZ ARG A 32 -5.191 -18.203 8.525 1.00 0.00 C ATOM 492 NH1 ARG A 32 -4.242 -17.845 9.405 1.00 0.00 N ATOM 493 NH2 ARG A 32 -5.835 -19.366 8.694 1.00 0.00 N ATOM 0 H ARG A 32 -2.994 -13.227 5.504 1.00 0.00 H new ATOM 0 HA ARG A 32 -0.723 -14.857 5.501 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -1.886 -15.954 7.151 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -2.898 -14.526 7.076 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -4.131 -15.995 5.151 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -3.461 -17.310 6.095 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -4.522 -15.656 8.076 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -5.668 -15.442 6.768 1.00 0.00 H new ATOM 0 HE ARG A 32 -6.233 -17.759 6.846 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -3.745 -16.962 9.288 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -4.018 -18.456 10.190 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -6.558 -19.649 8.033 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -5.602 -19.968 9.484 1.00 0.00 H new ATOM 507 N THR A 33 -2.856 -15.611 3.150 1.00 0.00 N ATOM 508 CA THR A 33 -3.376 -16.549 2.144 1.00 0.00 C ATOM 509 C THR A 33 -2.426 -16.632 0.929 1.00 0.00 C ATOM 510 O THR A 33 -2.384 -17.656 0.244 1.00 0.00 O ATOM 511 CB THR A 33 -4.802 -16.125 1.716 1.00 0.00 C ATOM 512 OG1 THR A 33 -5.588 -17.265 1.424 1.00 0.00 O ATOM 513 CG2 THR A 33 -4.814 -15.212 0.478 1.00 0.00 C ATOM 0 H THR A 33 -3.273 -14.684 3.072 1.00 0.00 H new ATOM 0 HA THR A 33 -3.431 -17.545 2.584 1.00 0.00 H new ATOM 0 HB THR A 33 -5.212 -15.568 2.558 1.00 0.00 H new ATOM 0 HG1 THR A 33 -6.487 -16.982 1.156 1.00 0.00 H new ATOM 0 HG21 THR A 33 -5.842 -14.950 0.229 1.00 0.00 H new ATOM 0 HG22 THR A 33 -4.250 -14.304 0.690 1.00 0.00 H new ATOM 0 HG23 THR A 33 -4.359 -15.734 -0.364 1.00 0.00 H new ATOM 521 N THR A 34 -1.652 -15.559 0.675 1.00 0.00 N ATOM 522 CA THR A 34 -0.640 -15.466 -0.387 1.00 0.00 C ATOM 523 C THR A 34 0.779 -15.674 0.187 1.00 0.00 C ATOM 524 O THR A 34 1.683 -16.100 -0.533 1.00 0.00 O ATOM 525 CB THR A 34 -0.758 -14.101 -1.109 1.00 0.00 C ATOM 526 OG1 THR A 34 0.187 -14.019 -2.161 1.00 0.00 O ATOM 527 CG2 THR A 34 -0.529 -12.902 -0.173 1.00 0.00 C ATOM 0 H THR A 34 -1.720 -14.703 1.226 1.00 0.00 H new ATOM 0 HA THR A 34 -0.818 -16.258 -1.114 1.00 0.00 H new ATOM 0 HB THR A 34 -1.778 -14.051 -1.489 1.00 0.00 H new ATOM 0 HG1 THR A 34 -0.091 -13.328 -2.798 1.00 0.00 H new ATOM 0 HG21 THR A 34 -0.625 -11.975 -0.739 1.00 0.00 H new ATOM 0 HG22 THR A 34 -1.270 -12.918 0.626 1.00 0.00 H new ATOM 0 HG23 THR A 34 0.471 -12.962 0.258 1.00 0.00 H new ATOM 535 N GLY A 35 0.973 -15.348 1.479 1.00 0.00 N ATOM 536 CA GLY A 35 2.283 -15.146 2.122 1.00 0.00 C ATOM 537 C GLY A 35 2.988 -13.884 1.581 1.00 0.00 C ATOM 538 O GLY A 35 4.091 -13.963 1.042 1.00 0.00 O ATOM 0 H GLY A 35 0.195 -15.214 2.125 1.00 0.00 H new ATOM 0 HA2 GLY A 35 2.151 -15.057 3.200 1.00 0.00 H new ATOM 0 HA3 GLY A 35 2.913 -16.019 1.949 1.00 0.00 H new ATOM 542 N ILE A 36 2.318 -12.718 1.715 1.00 0.00 N ATOM 543 CA ILE A 36 2.792 -11.392 1.298 1.00 0.00 C ATOM 544 C ILE A 36 2.586 -10.373 2.441 1.00 0.00 C ATOM 545 O ILE A 36 1.652 -10.516 3.235 1.00 0.00 O ATOM 546 CB ILE A 36 2.055 -10.943 0.005 1.00 0.00 C ATOM 547 CG1 ILE A 36 2.429 -11.810 -1.221 1.00 0.00 C ATOM 548 CG2 ILE A 36 2.338 -9.458 -0.301 1.00 0.00 C ATOM 549 CD1 ILE A 36 1.876 -11.277 -2.550 1.00 0.00 C ATOM 0 H ILE A 36 1.390 -12.681 2.137 1.00 0.00 H new ATOM 0 HA ILE A 36 3.858 -11.444 1.078 1.00 0.00 H new ATOM 0 HB ILE A 36 0.990 -11.078 0.193 1.00 0.00 H new ATOM 0 HG12 ILE A 36 3.515 -11.875 -1.290 1.00 0.00 H new ATOM 0 HG13 ILE A 36 2.058 -12.823 -1.064 1.00 0.00 H new ATOM 0 HG21 ILE A 36 1.812 -9.167 -1.210 1.00 0.00 H new ATOM 0 HG22 ILE A 36 1.993 -8.843 0.530 1.00 0.00 H new ATOM 0 HG23 ILE A 36 3.409 -9.313 -0.440 1.00 0.00 H new ATOM 0 HD11 ILE A 36 2.180 -11.938 -3.362 1.00 0.00 H new ATOM 0 HD12 ILE A 36 0.788 -11.238 -2.502 1.00 0.00 H new ATOM 0 HD13 ILE A 36 2.267 -10.276 -2.731 1.00 0.00 H new ATOM 561 N PHE A 37 3.443 -9.335 2.517 1.00 0.00 N ATOM 562 CA PHE A 37 3.266 -8.141 3.357 1.00 0.00 C ATOM 563 C PHE A 37 3.612 -6.850 2.578 1.00 0.00 C ATOM 564 O PHE A 37 4.565 -6.830 1.798 1.00 0.00 O ATOM 565 CB PHE A 37 4.141 -8.246 4.623 1.00 0.00 C ATOM 566 CG PHE A 37 5.644 -8.143 4.398 1.00 0.00 C ATOM 567 CD1 PHE A 37 6.237 -6.893 4.102 1.00 0.00 C ATOM 568 CD2 PHE A 37 6.461 -9.292 4.513 1.00 0.00 C ATOM 569 CE1 PHE A 37 7.637 -6.786 3.962 1.00 0.00 C ATOM 570 CE2 PHE A 37 7.860 -9.187 4.358 1.00 0.00 C ATOM 571 CZ PHE A 37 8.447 -7.937 4.072 1.00 0.00 C ATOM 0 H PHE A 37 4.307 -9.307 1.975 1.00 0.00 H new ATOM 0 HA PHE A 37 2.217 -8.089 3.649 1.00 0.00 H new ATOM 0 HB2 PHE A 37 3.841 -7.460 5.316 1.00 0.00 H new ATOM 0 HB3 PHE A 37 3.930 -9.198 5.110 1.00 0.00 H new ATOM 0 HD1 PHE A 37 5.616 -6.018 3.983 1.00 0.00 H new ATOM 0 HD2 PHE A 37 6.013 -10.253 4.720 1.00 0.00 H new ATOM 0 HE1 PHE A 37 8.089 -5.824 3.771 1.00 0.00 H new ATOM 0 HE2 PHE A 37 8.481 -10.065 4.458 1.00 0.00 H new ATOM 0 HZ PHE A 37 9.516 -7.860 3.937 1.00 0.00 H new ATOM 581 N CYS A 38 2.816 -5.782 2.784 1.00 0.00 N ATOM 582 CA CYS A 38 2.914 -4.467 2.142 1.00 0.00 C ATOM 583 C CYS A 38 3.096 -3.329 3.178 1.00 0.00 C ATOM 584 O CYS A 38 3.083 -3.568 4.384 1.00 0.00 O ATOM 585 CB CYS A 38 1.639 -4.197 1.304 1.00 0.00 C ATOM 586 SG CYS A 38 1.176 -5.568 0.204 1.00 0.00 S ATOM 0 H CYS A 38 2.041 -5.823 3.446 1.00 0.00 H new ATOM 0 HA CYS A 38 3.793 -4.481 1.498 1.00 0.00 H new ATOM 0 HB2 CYS A 38 0.809 -3.990 1.980 1.00 0.00 H new ATOM 0 HB3 CYS A 38 1.793 -3.300 0.705 1.00 0.00 H new ATOM 0 HG CYS A 38 0.178 -5.205 -0.546 1.00 0.00 H new ATOM 591 N ARG A 39 3.204 -2.085 2.674 1.00 0.00 N ATOM 592 CA ARG A 39 2.912 -0.833 3.386 1.00 0.00 C ATOM 593 C ARG A 39 1.392 -0.542 3.296 1.00 0.00 C ATOM 594 O ARG A 39 0.758 -1.052 2.354 1.00 0.00 O ATOM 595 CB ARG A 39 3.728 0.313 2.743 1.00 0.00 C ATOM 596 CG ARG A 39 4.668 1.017 3.730 1.00 0.00 C ATOM 597 CD ARG A 39 5.819 1.770 3.057 1.00 0.00 C ATOM 598 NE ARG A 39 7.106 1.211 3.496 1.00 0.00 N ATOM 599 CZ ARG A 39 8.247 1.181 2.785 1.00 0.00 C ATOM 600 NH1 ARG A 39 8.308 1.685 1.543 1.00 0.00 N ATOM 601 NH2 ARG A 39 9.341 0.633 3.334 1.00 0.00 N ATOM 0 H ARG A 39 3.511 -1.921 1.715 1.00 0.00 H new ATOM 0 HA ARG A 39 3.191 -0.917 4.436 1.00 0.00 H new ATOM 0 HB2 ARG A 39 4.315 -0.088 1.916 1.00 0.00 H new ATOM 0 HB3 ARG A 39 3.041 1.046 2.321 1.00 0.00 H new ATOM 0 HG2 ARG A 39 4.089 1.719 4.331 1.00 0.00 H new ATOM 0 HG3 ARG A 39 5.082 0.276 4.415 1.00 0.00 H new ATOM 0 HD2 ARG A 39 5.730 1.694 1.973 1.00 0.00 H new ATOM 0 HD3 ARG A 39 5.768 2.830 3.308 1.00 0.00 H new ATOM 0 HE ARG A 39 7.136 0.806 4.432 1.00 0.00 H new ATOM 0 HH11 ARG A 39 7.478 2.101 1.120 1.00 0.00 H new ATOM 0 HH12 ARG A 39 9.184 1.652 1.022 1.00 0.00 H new ATOM 0 HH21 ARG A 39 9.299 0.247 4.277 1.00 0.00 H new ATOM 0 HH22 ARG A 39 10.215 0.602 2.808 1.00 0.00 H new ATOM 615 N PRO A 40 0.748 0.202 4.223 1.00 0.00 N ATOM 616 CA PRO A 40 -0.715 0.352 4.303 1.00 0.00 C ATOM 617 C PRO A 40 -1.424 0.649 2.961 1.00 0.00 C ATOM 618 O PRO A 40 -2.626 0.413 2.824 1.00 0.00 O ATOM 619 CB PRO A 40 -0.969 1.468 5.336 1.00 0.00 C ATOM 620 CG PRO A 40 0.398 2.094 5.599 1.00 0.00 C ATOM 621 CD PRO A 40 1.360 0.942 5.319 1.00 0.00 C ATOM 0 HA PRO A 40 -1.149 -0.603 4.599 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -1.672 2.207 4.952 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -1.400 1.065 6.253 1.00 0.00 H new ATOM 0 HG2 PRO A 40 0.585 2.945 4.944 1.00 0.00 H new ATOM 0 HG3 PRO A 40 0.487 2.455 6.624 1.00 0.00 H new ATOM 0 HD2 PRO A 40 2.348 1.310 5.044 1.00 0.00 H new ATOM 0 HD3 PRO A 40 1.488 0.311 6.199 1.00 0.00 H new ATOM 629 N SER A 41 -0.681 1.195 1.982 1.00 0.00 N ATOM 630 CA SER A 41 -1.168 1.915 0.793 1.00 0.00 C ATOM 631 C SER A 41 -1.543 0.980 -0.374 1.00 0.00 C ATOM 632 O SER A 41 -1.729 1.459 -1.505 1.00 0.00 O ATOM 633 CB SER A 41 -0.091 2.937 0.359 1.00 0.00 C ATOM 634 OG SER A 41 0.578 2.559 -0.826 1.00 0.00 O ATOM 0 H SER A 41 0.337 1.142 2.002 1.00 0.00 H new ATOM 0 HA SER A 41 -2.091 2.427 1.064 1.00 0.00 H new ATOM 0 HB2 SER A 41 -0.559 3.910 0.212 1.00 0.00 H new ATOM 0 HB3 SER A 41 0.638 3.052 1.161 1.00 0.00 H new ATOM 0 HG SER A 41 -0.076 2.435 -1.546 1.00 0.00 H new ATOM 640 N CYS A 42 -1.638 -0.352 -0.158 1.00 0.00 N ATOM 641 CA CYS A 42 -1.583 -1.357 -1.240 1.00 0.00 C ATOM 642 C CYS A 42 -2.659 -1.065 -2.311 1.00 0.00 C ATOM 643 O CYS A 42 -3.855 -1.182 -2.044 1.00 0.00 O ATOM 644 CB CYS A 42 -1.718 -2.782 -0.665 1.00 0.00 C ATOM 645 SG CYS A 42 -1.163 -4.067 -1.840 1.00 0.00 S ATOM 0 H CYS A 42 -1.755 -0.758 0.770 1.00 0.00 H new ATOM 0 HA CYS A 42 -0.611 -1.292 -1.728 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -1.134 -2.857 0.252 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -2.758 -2.965 -0.397 1.00 0.00 H new ATOM 0 HG CYS A 42 0.059 -3.820 -2.207 1.00 0.00 H new ATOM 650 N ARG A 43 -2.219 -0.666 -3.523 1.00 0.00 N ATOM 651 CA ARG A 43 -3.044 -0.243 -4.663 1.00 0.00 C ATOM 652 C ARG A 43 -3.671 -1.460 -5.376 1.00 0.00 C ATOM 653 O ARG A 43 -4.862 -1.452 -5.689 1.00 0.00 O ATOM 654 CB ARG A 43 -2.185 0.599 -5.631 1.00 0.00 C ATOM 655 CG ARG A 43 -1.829 -0.158 -6.922 1.00 0.00 C ATOM 656 CD ARG A 43 -1.184 0.761 -7.969 1.00 0.00 C ATOM 657 NE ARG A 43 0.261 0.901 -7.729 1.00 0.00 N ATOM 658 CZ ARG A 43 0.953 2.056 -7.724 1.00 0.00 C ATOM 659 NH1 ARG A 43 0.348 3.233 -7.946 1.00 0.00 N ATOM 660 NH2 ARG A 43 2.273 2.031 -7.492 1.00 0.00 N ATOM 0 H ARG A 43 -1.223 -0.630 -3.739 1.00 0.00 H new ATOM 0 HA ARG A 43 -3.868 0.372 -4.301 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -2.723 1.512 -5.887 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -1.267 0.900 -5.127 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -1.146 -0.975 -6.687 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -2.730 -0.606 -7.340 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -1.353 0.356 -8.967 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -1.658 1.742 -7.938 1.00 0.00 H new ATOM 0 HE ARG A 43 0.786 0.045 -7.550 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -0.656 3.265 -8.123 1.00 0.00 H new ATOM 0 HH12 ARG A 43 0.892 4.096 -7.938 1.00 0.00 H new ATOM 0 HH21 ARG A 43 2.744 1.143 -7.321 1.00 0.00 H new ATOM 0 HH22 ARG A 43 2.806 2.900 -7.486 1.00 0.00 H new ATOM 674 N ALA A 44 -2.857 -2.499 -5.647 1.00 0.00 N ATOM 675 CA ALA A 44 -3.277 -3.795 -6.197 1.00 0.00 C ATOM 676 C ALA A 44 -4.526 -4.334 -5.465 1.00 0.00 C ATOM 677 O ALA A 44 -4.676 -4.128 -4.260 1.00 0.00 O ATOM 678 CB ALA A 44 -2.119 -4.802 -6.101 1.00 0.00 C ATOM 0 H ALA A 44 -1.852 -2.453 -5.481 1.00 0.00 H new ATOM 0 HA ALA A 44 -3.542 -3.655 -7.245 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -2.436 -5.761 -6.510 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -1.265 -4.430 -6.668 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -1.833 -4.930 -5.057 1.00 0.00 H new ATOM 684 N ARG A 45 -5.427 -5.010 -6.203 1.00 0.00 N ATOM 685 CA ARG A 45 -6.793 -5.351 -5.781 1.00 0.00 C ATOM 686 C ARG A 45 -6.801 -5.948 -4.357 1.00 0.00 C ATOM 687 O ARG A 45 -6.350 -7.076 -4.154 1.00 0.00 O ATOM 688 CB ARG A 45 -7.419 -6.321 -6.806 1.00 0.00 C ATOM 689 CG ARG A 45 -8.581 -7.137 -6.216 1.00 0.00 C ATOM 690 CD ARG A 45 -9.140 -8.150 -7.225 1.00 0.00 C ATOM 691 NE ARG A 45 -10.602 -8.025 -7.339 1.00 0.00 N ATOM 692 CZ ARG A 45 -11.265 -7.364 -8.306 1.00 0.00 C ATOM 693 NH1 ARG A 45 -10.613 -6.708 -9.278 1.00 0.00 N ATOM 694 NH2 ARG A 45 -12.606 -7.361 -8.299 1.00 0.00 N ATOM 0 H ARG A 45 -5.213 -5.344 -7.143 1.00 0.00 H new ATOM 0 HA ARG A 45 -7.395 -4.443 -5.748 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -7.778 -5.754 -7.665 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -6.651 -7.002 -7.172 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -8.239 -7.663 -5.325 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -9.376 -6.461 -5.902 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -8.680 -7.990 -8.200 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -8.881 -9.162 -6.913 1.00 0.00 H new ATOM 0 HE ARG A 45 -11.164 -8.481 -6.620 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -9.593 -6.703 -9.295 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -11.137 -6.214 -10.000 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -13.113 -7.856 -7.566 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -13.119 -6.863 -9.027 1.00 0.00 H new ATOM 708 N HIS A 46 -7.309 -5.181 -3.374 1.00 0.00 N ATOM 709 CA HIS A 46 -7.200 -5.448 -1.933 1.00 0.00 C ATOM 710 C HIS A 46 -7.517 -6.923 -1.604 1.00 0.00 C ATOM 711 O HIS A 46 -8.504 -7.470 -2.100 1.00 0.00 O ATOM 712 CB HIS A 46 -8.115 -4.483 -1.139 1.00 0.00 C ATOM 713 CG HIS A 46 -7.379 -3.312 -0.533 1.00 0.00 C ATOM 714 ND1 HIS A 46 -8.067 -2.253 0.063 1.00 0.00 N ATOM 715 CD2 HIS A 46 -6.032 -3.076 -0.438 1.00 0.00 C ATOM 716 CE1 HIS A 46 -7.111 -1.428 0.499 1.00 0.00 C ATOM 717 NE2 HIS A 46 -5.875 -1.876 0.224 1.00 0.00 N ATOM 0 H HIS A 46 -7.827 -4.325 -3.573 1.00 0.00 H new ATOM 0 HA HIS A 46 -6.168 -5.270 -1.631 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -8.895 -4.108 -1.802 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -8.613 -5.039 -0.344 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -5.242 -3.711 -0.811 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -7.310 -0.501 1.017 1.00 0.00 H new ATOM 0 HE2 HIS A 46 -4.994 -1.419 0.458 1.00 0.00 H new ATOM 725 N ALA A 47 -6.694 -7.551 -0.743 1.00 0.00 N ATOM 726 CA ALA A 47 -7.006 -8.787 -0.011 1.00 0.00 C ATOM 727 C ALA A 47 -7.729 -8.475 1.318 1.00 0.00 C ATOM 728 O ALA A 47 -7.250 -7.655 2.103 1.00 0.00 O ATOM 729 CB ALA A 47 -5.716 -9.582 0.247 1.00 0.00 C ATOM 0 H ALA A 47 -5.761 -7.197 -0.533 1.00 0.00 H new ATOM 0 HA ALA A 47 -7.677 -9.392 -0.621 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -5.955 -10.497 0.790 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -5.249 -9.836 -0.704 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -5.028 -8.978 0.839 1.00 0.00 H new ATOM 735 N LEU A 48 -8.892 -9.113 1.549 1.00 0.00 N ATOM 736 CA LEU A 48 -9.898 -8.725 2.548 1.00 0.00 C ATOM 737 C LEU A 48 -9.234 -8.424 3.910 1.00 0.00 C ATOM 738 O LEU A 48 -8.196 -9.001 4.237 1.00 0.00 O ATOM 739 CB LEU A 48 -10.943 -9.849 2.710 1.00 0.00 C ATOM 740 CG LEU A 48 -12.410 -9.434 2.469 1.00 0.00 C ATOM 741 CD1 LEU A 48 -13.225 -10.671 2.060 1.00 0.00 C ATOM 742 CD2 LEU A 48 -13.049 -8.803 3.717 1.00 0.00 C ATOM 0 H LEU A 48 -9.164 -9.944 1.024 1.00 0.00 H new ATOM 0 HA LEU A 48 -10.394 -7.819 2.199 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -10.694 -10.655 2.020 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -10.860 -10.256 3.718 1.00 0.00 H new ATOM 0 HG LEU A 48 -12.415 -8.685 1.677 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -14.262 -10.383 1.889 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -12.810 -11.094 1.145 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -13.182 -11.415 2.856 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -14.081 -8.528 3.498 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -13.031 -9.521 4.537 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -12.489 -7.913 4.002 1.00 0.00 H new ATOM 754 N ARG A 49 -9.847 -7.521 4.701 1.00 0.00 N ATOM 755 CA ARG A 49 -9.589 -7.299 6.130 1.00 0.00 C ATOM 756 C ARG A 49 -9.411 -8.642 6.875 1.00 0.00 C ATOM 757 O ARG A 49 -8.653 -8.728 7.842 1.00 0.00 O ATOM 758 CB ARG A 49 -10.743 -6.463 6.727 1.00 0.00 C ATOM 759 CG ARG A 49 -10.417 -5.912 8.122 1.00 0.00 C ATOM 760 CD ARG A 49 -10.769 -6.924 9.222 1.00 0.00 C ATOM 761 NE ARG A 49 -11.991 -6.517 9.932 1.00 0.00 N ATOM 762 CZ ARG A 49 -12.128 -6.358 11.260 1.00 0.00 C ATOM 763 NH1 ARG A 49 -11.153 -6.709 12.113 1.00 0.00 N ATOM 764 NH2 ARG A 49 -13.263 -5.832 11.744 1.00 0.00 N ATOM 0 H ARG A 49 -10.570 -6.899 4.339 1.00 0.00 H new ATOM 0 HA ARG A 49 -8.657 -6.747 6.251 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -10.969 -5.633 6.057 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -11.640 -7.079 6.785 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -9.357 -5.665 8.179 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -10.969 -4.987 8.287 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -10.910 -7.912 8.783 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -9.942 -7.004 9.928 1.00 0.00 H new ATOM 0 HE ARG A 49 -12.816 -6.338 9.360 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -10.283 -7.107 11.758 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -11.282 -6.578 13.116 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -14.010 -5.558 11.106 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -13.379 -5.706 12.750 1.00 0.00 H new ATOM 778 N GLU A 50 -10.137 -9.686 6.421 1.00 0.00 N ATOM 779 CA GLU A 50 -10.378 -10.949 7.121 1.00 0.00 C ATOM 780 C GLU A 50 -9.210 -11.934 6.941 1.00 0.00 C ATOM 781 O GLU A 50 -9.025 -12.856 7.736 1.00 0.00 O ATOM 782 CB GLU A 50 -11.691 -11.563 6.601 1.00 0.00 C ATOM 783 CG GLU A 50 -12.100 -12.802 7.407 1.00 0.00 C ATOM 784 CD GLU A 50 -13.572 -13.211 7.234 1.00 0.00 C ATOM 785 OE1 GLU A 50 -13.951 -13.439 6.064 1.00 0.00 O ATOM 786 OE2 GLU A 50 -14.288 -13.290 8.257 1.00 0.00 O ATOM 0 H GLU A 50 -10.591 -9.661 5.508 1.00 0.00 H new ATOM 0 HA GLU A 50 -10.460 -10.747 8.189 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -12.485 -10.818 6.652 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -11.575 -11.834 5.552 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -11.466 -13.638 7.113 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -11.909 -12.613 8.463 1.00 0.00 H new ATOM 793 N ASN A 51 -8.406 -11.723 5.872 1.00 0.00 N ATOM 794 CA ASN A 51 -7.132 -12.397 5.594 1.00 0.00 C ATOM 795 C ASN A 51 -5.939 -11.575 6.133 1.00 0.00 C ATOM 796 O ASN A 51 -4.842 -12.113 6.296 1.00 0.00 O ATOM 797 CB ASN A 51 -6.976 -12.616 4.075 1.00 0.00 C ATOM 798 CG ASN A 51 -7.916 -13.689 3.502 1.00 0.00 C ATOM 799 OD1 ASN A 51 -7.819 -14.866 3.840 1.00 0.00 O ATOM 800 ND2 ASN A 51 -8.826 -13.268 2.615 1.00 0.00 N ATOM 0 H ASN A 51 -8.647 -11.044 5.150 1.00 0.00 H new ATOM 0 HA ASN A 51 -7.138 -13.362 6.101 1.00 0.00 H new ATOM 0 HB2 ASN A 51 -7.161 -11.673 3.561 1.00 0.00 H new ATOM 0 HB3 ASN A 51 -5.945 -12.899 3.862 1.00 0.00 H new ATOM 0 HD21 ASN A 51 -9.473 -13.934 2.192 1.00 0.00 H new ATOM 0 HD22 ASN A 51 -8.873 -12.281 2.362 1.00 0.00 H new ATOM 807 N VAL A 52 -6.150 -10.269 6.389 1.00 0.00 N ATOM 808 CA VAL A 52 -5.100 -9.260 6.593 1.00 0.00 C ATOM 809 C VAL A 52 -4.872 -9.028 8.103 1.00 0.00 C ATOM 810 O VAL A 52 -5.829 -9.005 8.879 1.00 0.00 O ATOM 811 CB VAL A 52 -5.481 -7.940 5.872 1.00 0.00 C ATOM 812 CG1 VAL A 52 -5.581 -6.756 6.852 1.00 0.00 C ATOM 813 CG2 VAL A 52 -4.474 -7.557 4.773 1.00 0.00 C ATOM 0 H VAL A 52 -7.089 -9.877 6.461 1.00 0.00 H new ATOM 0 HA VAL A 52 -4.166 -9.622 6.163 1.00 0.00 H new ATOM 0 HB VAL A 52 -6.454 -8.134 5.421 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -5.850 -5.852 6.305 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -6.344 -6.967 7.601 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -4.620 -6.609 7.345 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -4.788 -6.626 4.300 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -3.486 -7.425 5.215 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -4.434 -8.348 4.024 1.00 0.00 H new ATOM 823 N SER A 53 -3.599 -8.872 8.513 1.00 0.00 N ATOM 824 CA SER A 53 -3.172 -8.507 9.870 1.00 0.00 C ATOM 825 C SER A 53 -2.001 -7.498 9.849 1.00 0.00 C ATOM 826 O SER A 53 -1.294 -7.398 8.847 1.00 0.00 O ATOM 827 CB SER A 53 -2.776 -9.773 10.653 1.00 0.00 C ATOM 828 OG SER A 53 -1.404 -10.075 10.483 1.00 0.00 O ATOM 0 H SER A 53 -2.811 -9.003 7.879 1.00 0.00 H new ATOM 0 HA SER A 53 -4.012 -8.022 10.368 1.00 0.00 H new ATOM 0 HB2 SER A 53 -2.990 -9.630 11.712 1.00 0.00 H new ATOM 0 HB3 SER A 53 -3.380 -10.615 10.316 1.00 0.00 H new ATOM 0 HG SER A 53 -1.181 -10.882 10.992 1.00 0.00 H new ATOM 834 N PHE A 54 -1.830 -6.750 10.960 1.00 0.00 N ATOM 835 CA PHE A 54 -1.049 -5.508 11.044 1.00 0.00 C ATOM 836 C PHE A 54 0.145 -5.637 12.020 1.00 0.00 C ATOM 837 O PHE A 54 0.001 -6.098 13.154 1.00 0.00 O ATOM 838 CB PHE A 54 -1.959 -4.342 11.482 1.00 0.00 C ATOM 839 CG PHE A 54 -3.211 -4.150 10.636 1.00 0.00 C ATOM 840 CD1 PHE A 54 -3.098 -3.697 9.299 1.00 0.00 C ATOM 841 CD2 PHE A 54 -4.486 -4.452 11.164 1.00 0.00 C ATOM 842 CE1 PHE A 54 -4.235 -3.660 8.466 1.00 0.00 C ATOM 843 CE2 PHE A 54 -5.628 -4.393 10.335 1.00 0.00 C ATOM 844 CZ PHE A 54 -5.497 -4.023 8.981 1.00 0.00 C ATOM 0 H PHE A 54 -2.250 -7.008 11.853 1.00 0.00 H new ATOM 0 HA PHE A 54 -0.644 -5.308 10.052 1.00 0.00 H new ATOM 0 HB2 PHE A 54 -2.260 -4.504 12.517 1.00 0.00 H new ATOM 0 HB3 PHE A 54 -1.379 -3.420 11.460 1.00 0.00 H new ATOM 0 HD1 PHE A 54 -2.139 -3.379 8.917 1.00 0.00 H new ATOM 0 HD2 PHE A 54 -4.588 -4.728 12.203 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -4.140 -3.354 7.435 1.00 0.00 H new ATOM 0 HE2 PHE A 54 -6.601 -4.631 10.738 1.00 0.00 H new ATOM 0 HZ PHE A 54 -6.364 -4.017 8.337 1.00 0.00 H new ATOM 854 N TYR A 55 1.341 -5.225 11.562 1.00 0.00 N ATOM 855 CA TYR A 55 2.628 -5.146 12.261 1.00 0.00 C ATOM 856 C TYR A 55 3.084 -3.677 12.442 1.00 0.00 C ATOM 857 O TYR A 55 2.426 -2.742 11.988 1.00 0.00 O ATOM 858 CB TYR A 55 3.707 -5.904 11.449 1.00 0.00 C ATOM 859 CG TYR A 55 3.313 -7.293 10.968 1.00 0.00 C ATOM 860 CD1 TYR A 55 2.154 -7.487 10.182 1.00 0.00 C ATOM 861 CD2 TYR A 55 4.101 -8.413 11.331 1.00 0.00 C ATOM 862 CE1 TYR A 55 1.749 -8.788 9.819 1.00 0.00 C ATOM 863 CE2 TYR A 55 3.702 -9.714 10.959 1.00 0.00 C ATOM 864 CZ TYR A 55 2.523 -9.904 10.206 1.00 0.00 C ATOM 865 OH TYR A 55 2.138 -11.167 9.855 1.00 0.00 O ATOM 0 H TYR A 55 1.435 -4.909 10.597 1.00 0.00 H new ATOM 0 HA TYR A 55 2.501 -5.597 13.245 1.00 0.00 H new ATOM 0 HB2 TYR A 55 3.974 -5.301 10.581 1.00 0.00 H new ATOM 0 HB3 TYR A 55 4.603 -5.992 12.063 1.00 0.00 H new ATOM 0 HD1 TYR A 55 1.576 -6.634 9.858 1.00 0.00 H new ATOM 0 HD2 TYR A 55 5.011 -8.270 11.895 1.00 0.00 H new ATOM 0 HE1 TYR A 55 0.846 -8.931 9.244 1.00 0.00 H new ATOM 0 HE2 TYR A 55 4.299 -10.565 11.251 1.00 0.00 H new ATOM 0 HH TYR A 55 1.205 -11.153 9.556 1.00 0.00 H new ATOM 875 N ALA A 56 4.258 -3.508 13.096 1.00 0.00 N ATOM 876 CA ALA A 56 5.031 -2.263 13.177 1.00 0.00 C ATOM 877 C ALA A 56 5.842 -2.013 11.887 1.00 0.00 C ATOM 878 O ALA A 56 6.002 -0.861 11.472 1.00 0.00 O ATOM 879 CB ALA A 56 5.965 -2.310 14.397 1.00 0.00 C ATOM 0 H ALA A 56 4.704 -4.274 13.601 1.00 0.00 H new ATOM 0 HA ALA A 56 4.331 -1.435 13.289 1.00 0.00 H new ATOM 0 HB1 ALA A 56 6.537 -1.384 14.453 1.00 0.00 H new ATOM 0 HB2 ALA A 56 5.373 -2.426 15.305 1.00 0.00 H new ATOM 0 HB3 ALA A 56 6.649 -3.153 14.300 1.00 0.00 H new ATOM 885 N ASN A 57 6.370 -3.083 11.259 1.00 0.00 N ATOM 886 CA ASN A 57 7.238 -3.031 10.075 1.00 0.00 C ATOM 887 C ASN A 57 7.376 -4.421 9.410 1.00 0.00 C ATOM 888 O ASN A 57 6.806 -5.407 9.877 1.00 0.00 O ATOM 889 CB ASN A 57 8.635 -2.503 10.469 1.00 0.00 C ATOM 890 CG ASN A 57 9.447 -3.500 11.304 1.00 0.00 C ATOM 891 OD1 ASN A 57 9.930 -4.505 10.783 1.00 0.00 O ATOM 892 ND2 ASN A 57 9.606 -3.224 12.601 1.00 0.00 N ATOM 0 H ASN A 57 6.195 -4.037 11.576 1.00 0.00 H new ATOM 0 HA ASN A 57 6.778 -2.355 9.354 1.00 0.00 H new ATOM 0 HB2 ASN A 57 9.192 -2.259 9.564 1.00 0.00 H new ATOM 0 HB3 ASN A 57 8.520 -1.577 11.032 1.00 0.00 H new ATOM 0 HD21 ASN A 57 10.143 -3.856 13.195 1.00 0.00 H new ATOM 0 HD22 ASN A 57 9.191 -2.381 12.998 1.00 0.00 H new ATOM 899 N ALA A 58 8.150 -4.472 8.302 1.00 0.00 N ATOM 900 CA ALA A 58 8.239 -5.592 7.358 1.00 0.00 C ATOM 901 C ALA A 58 9.132 -6.729 7.905 1.00 0.00 C ATOM 902 O ALA A 58 8.863 -7.902 7.634 1.00 0.00 O ATOM 903 CB ALA A 58 8.777 -5.091 6.008 1.00 0.00 C ATOM 0 H ALA A 58 8.754 -3.694 8.036 1.00 0.00 H new ATOM 0 HA ALA A 58 7.238 -6.000 7.221 1.00 0.00 H new ATOM 0 HB1 ALA A 58 8.842 -5.926 5.310 1.00 0.00 H new ATOM 0 HB2 ALA A 58 8.104 -4.333 5.607 1.00 0.00 H new ATOM 0 HB3 ALA A 58 9.767 -4.658 6.149 1.00 0.00 H new ATOM 909 N SER A 59 10.197 -6.387 8.654 1.00 0.00 N ATOM 910 CA SER A 59 11.091 -7.322 9.356 1.00 0.00 C ATOM 911 C SER A 59 10.339 -8.085 10.470 1.00 0.00 C ATOM 912 O SER A 59 10.799 -9.118 10.963 1.00 0.00 O ATOM 913 CB SER A 59 12.309 -6.569 9.926 1.00 0.00 C ATOM 914 OG SER A 59 13.443 -7.408 10.032 1.00 0.00 O ATOM 0 H SER A 59 10.467 -5.413 8.791 1.00 0.00 H new ATOM 0 HA SER A 59 11.447 -8.060 8.637 1.00 0.00 H new ATOM 0 HB2 SER A 59 12.544 -5.720 9.285 1.00 0.00 H new ATOM 0 HB3 SER A 59 12.061 -6.167 10.908 1.00 0.00 H new ATOM 0 HG SER A 59 14.196 -6.896 10.395 1.00 0.00 H new ATOM 920 N GLU A 60 9.153 -7.575 10.853 1.00 0.00 N ATOM 921 CA GLU A 60 8.135 -8.265 11.669 1.00 0.00 C ATOM 922 C GLU A 60 7.350 -9.287 10.820 1.00 0.00 C ATOM 923 O GLU A 60 7.167 -10.434 11.231 1.00 0.00 O ATOM 924 CB GLU A 60 7.185 -7.233 12.319 1.00 0.00 C ATOM 925 CG GLU A 60 7.124 -7.383 13.852 1.00 0.00 C ATOM 926 CD GLU A 60 6.069 -8.380 14.346 1.00 0.00 C ATOM 927 OE1 GLU A 60 5.942 -9.464 13.734 1.00 0.00 O ATOM 928 OE2 GLU A 60 5.401 -8.035 15.346 1.00 0.00 O ATOM 0 H GLU A 60 8.866 -6.632 10.592 1.00 0.00 H new ATOM 0 HA GLU A 60 8.639 -8.815 12.463 1.00 0.00 H new ATOM 0 HB2 GLU A 60 7.518 -6.226 12.067 1.00 0.00 H new ATOM 0 HB3 GLU A 60 6.184 -7.351 11.904 1.00 0.00 H new ATOM 0 HG2 GLU A 60 8.103 -7.698 14.214 1.00 0.00 H new ATOM 0 HG3 GLU A 60 6.920 -6.407 14.293 1.00 0.00 H new ATOM 935 N ALA A 61 6.870 -8.856 9.635 1.00 0.00 N ATOM 936 CA ALA A 61 6.236 -9.694 8.608 1.00 0.00 C ATOM 937 C ALA A 61 7.238 -10.721 8.033 1.00 0.00 C ATOM 938 O ALA A 61 6.842 -11.752 7.488 1.00 0.00 O ATOM 939 CB ALA A 61 5.668 -8.808 7.488 1.00 0.00 C ATOM 0 H ALA A 61 6.918 -7.875 9.361 1.00 0.00 H new ATOM 0 HA ALA A 61 5.419 -10.249 9.070 1.00 0.00 H new ATOM 0 HB1 ALA A 61 5.199 -9.436 6.730 1.00 0.00 H new ATOM 0 HB2 ALA A 61 4.926 -8.126 7.904 1.00 0.00 H new ATOM 0 HB3 ALA A 61 6.475 -8.233 7.034 1.00 0.00 H new ATOM 945 N LEU A 62 8.546 -10.426 8.161 1.00 0.00 N ATOM 946 CA LEU A 62 9.685 -11.333 7.949 1.00 0.00 C ATOM 947 C LEU A 62 9.707 -12.432 9.033 1.00 0.00 C ATOM 948 O LEU A 62 9.859 -13.617 8.737 1.00 0.00 O ATOM 949 CB LEU A 62 11.001 -10.520 8.006 1.00 0.00 C ATOM 950 CG LEU A 62 11.349 -9.724 6.731 1.00 0.00 C ATOM 951 CD1 LEU A 62 12.738 -9.085 6.893 1.00 0.00 C ATOM 952 CD2 LEU A 62 11.351 -10.613 5.476 1.00 0.00 C ATOM 0 H LEU A 62 8.852 -9.491 8.432 1.00 0.00 H new ATOM 0 HA LEU A 62 9.585 -11.808 6.973 1.00 0.00 H new ATOM 0 HB2 LEU A 62 10.941 -9.824 8.842 1.00 0.00 H new ATOM 0 HB3 LEU A 62 11.821 -11.205 8.220 1.00 0.00 H new ATOM 0 HG LEU A 62 10.583 -8.959 6.601 1.00 0.00 H new ATOM 0 HD11 LEU A 62 12.987 -8.522 5.993 1.00 0.00 H new ATOM 0 HD12 LEU A 62 12.732 -8.413 7.751 1.00 0.00 H new ATOM 0 HD13 LEU A 62 13.482 -9.866 7.049 1.00 0.00 H new ATOM 0 HD21 LEU A 62 11.601 -10.010 4.603 1.00 0.00 H new ATOM 0 HD22 LEU A 62 12.090 -11.406 5.593 1.00 0.00 H new ATOM 0 HD23 LEU A 62 10.363 -11.054 5.341 1.00 0.00 H new ATOM 964 N ALA A 63 9.561 -12.005 10.310 1.00 0.00 N ATOM 965 CA ALA A 63 9.443 -12.853 11.503 1.00 0.00 C ATOM 966 C ALA A 63 8.231 -13.806 11.401 1.00 0.00 C ATOM 967 O ALA A 63 8.245 -14.890 11.988 1.00 0.00 O ATOM 968 CB ALA A 63 9.328 -11.973 12.759 1.00 0.00 C ATOM 0 H ALA A 63 9.521 -11.012 10.539 1.00 0.00 H new ATOM 0 HA ALA A 63 10.341 -13.467 11.574 1.00 0.00 H new ATOM 0 HB1 ALA A 63 9.241 -12.607 13.641 1.00 0.00 H new ATOM 0 HB2 ALA A 63 10.217 -11.348 12.848 1.00 0.00 H new ATOM 0 HB3 ALA A 63 8.445 -11.339 12.679 1.00 0.00 H new ATOM 974 N ALA A 64 7.191 -13.406 10.645 1.00 0.00 N ATOM 975 CA ALA A 64 6.009 -14.221 10.320 1.00 0.00 C ATOM 976 C ALA A 64 6.292 -15.191 9.152 1.00 0.00 C ATOM 977 O ALA A 64 5.535 -16.137 8.931 1.00 0.00 O ATOM 978 CB ALA A 64 4.823 -13.304 9.982 1.00 0.00 C ATOM 0 H ALA A 64 7.151 -12.475 10.231 1.00 0.00 H new ATOM 0 HA ALA A 64 5.761 -14.825 11.193 1.00 0.00 H new ATOM 0 HB1 ALA A 64 3.950 -13.911 9.742 1.00 0.00 H new ATOM 0 HB2 ALA A 64 4.599 -12.669 10.839 1.00 0.00 H new ATOM 0 HB3 ALA A 64 5.078 -12.681 9.125 1.00 0.00 H new ATOM 984 N GLY A 65 7.398 -14.958 8.418 1.00 0.00 N ATOM 985 CA GLY A 65 7.864 -15.765 7.283 1.00 0.00 C ATOM 986 C GLY A 65 7.057 -15.479 5.999 1.00 0.00 C ATOM 987 O GLY A 65 6.563 -16.406 5.356 1.00 0.00 O ATOM 0 H GLY A 65 8.014 -14.168 8.611 1.00 0.00 H new ATOM 0 HA2 GLY A 65 8.919 -15.560 7.101 1.00 0.00 H new ATOM 0 HA3 GLY A 65 7.784 -16.823 7.533 1.00 0.00 H new ATOM 991 N PHE A 66 6.913 -14.189 5.637 1.00 0.00 N ATOM 992 CA PHE A 66 6.253 -13.711 4.415 1.00 0.00 C ATOM 993 C PHE A 66 7.277 -13.078 3.447 1.00 0.00 C ATOM 994 O PHE A 66 8.443 -12.900 3.805 1.00 0.00 O ATOM 995 CB PHE A 66 5.152 -12.691 4.770 1.00 0.00 C ATOM 996 CG PHE A 66 4.000 -13.228 5.608 1.00 0.00 C ATOM 997 CD1 PHE A 66 4.074 -14.521 6.173 1.00 0.00 C ATOM 998 CD2 PHE A 66 2.841 -12.442 5.814 1.00 0.00 C ATOM 999 CE1 PHE A 66 3.000 -15.023 6.941 1.00 0.00 C ATOM 1000 CE2 PHE A 66 1.767 -12.948 6.576 1.00 0.00 C ATOM 1001 CZ PHE A 66 1.852 -14.233 7.149 1.00 0.00 C ATOM 0 H PHE A 66 7.268 -13.425 6.213 1.00 0.00 H new ATOM 0 HA PHE A 66 5.796 -14.566 3.916 1.00 0.00 H new ATOM 0 HB2 PHE A 66 5.611 -11.861 5.306 1.00 0.00 H new ATOM 0 HB3 PHE A 66 4.745 -12.286 3.843 1.00 0.00 H new ATOM 0 HD1 PHE A 66 4.954 -15.127 6.017 1.00 0.00 H new ATOM 0 HD2 PHE A 66 2.779 -11.452 5.387 1.00 0.00 H new ATOM 0 HE1 PHE A 66 3.059 -16.013 7.369 1.00 0.00 H new ATOM 0 HE2 PHE A 66 0.879 -12.350 6.720 1.00 0.00 H new ATOM 0 HZ PHE A 66 1.037 -14.612 7.748 1.00 0.00 H new ATOM 1011 N ARG A 67 6.839 -12.750 2.216 1.00 0.00 N ATOM 1012 CA ARG A 67 7.649 -12.169 1.136 1.00 0.00 C ATOM 1013 C ARG A 67 7.150 -10.752 0.755 1.00 0.00 C ATOM 1014 O ARG A 67 5.947 -10.499 0.845 1.00 0.00 O ATOM 1015 CB ARG A 67 7.604 -13.106 -0.093 1.00 0.00 C ATOM 1016 CG ARG A 67 7.894 -14.564 0.275 1.00 0.00 C ATOM 1017 CD ARG A 67 8.726 -15.318 -0.769 1.00 0.00 C ATOM 1018 NE ARG A 67 10.045 -14.681 -0.896 1.00 0.00 N ATOM 1019 CZ ARG A 67 10.564 -14.131 -2.005 1.00 0.00 C ATOM 1020 NH1 ARG A 67 9.884 -14.116 -3.162 1.00 0.00 N ATOM 1021 NH2 ARG A 67 11.789 -13.588 -1.946 1.00 0.00 N ATOM 0 H ARG A 67 5.868 -12.890 1.938 1.00 0.00 H new ATOM 0 HA ARG A 67 8.677 -12.070 1.485 1.00 0.00 H new ATOM 0 HB2 ARG A 67 6.622 -13.040 -0.561 1.00 0.00 H new ATOM 0 HB3 ARG A 67 8.332 -12.768 -0.831 1.00 0.00 H new ATOM 0 HG2 ARG A 67 8.419 -14.589 1.230 1.00 0.00 H new ATOM 0 HG3 ARG A 67 6.948 -15.087 0.417 1.00 0.00 H new ATOM 0 HD2 ARG A 67 8.841 -16.361 -0.474 1.00 0.00 H new ATOM 0 HD3 ARG A 67 8.214 -15.313 -1.731 1.00 0.00 H new ATOM 0 HE ARG A 67 10.624 -14.654 -0.057 1.00 0.00 H new ATOM 0 HH11 ARG A 67 8.952 -14.528 -3.211 1.00 0.00 H new ATOM 0 HH12 ARG A 67 10.299 -13.692 -3.992 1.00 0.00 H new ATOM 0 HH21 ARG A 67 12.309 -13.598 -1.069 1.00 0.00 H new ATOM 0 HH22 ARG A 67 12.200 -13.165 -2.778 1.00 0.00 H new ATOM 1035 N PRO A 68 8.040 -9.806 0.369 1.00 0.00 N ATOM 1036 CA PRO A 68 7.680 -8.430 -0.015 1.00 0.00 C ATOM 1037 C PRO A 68 6.842 -8.304 -1.307 1.00 0.00 C ATOM 1038 O PRO A 68 7.288 -8.715 -2.379 1.00 0.00 O ATOM 1039 CB PRO A 68 9.017 -7.671 -0.134 1.00 0.00 C ATOM 1040 CG PRO A 68 10.022 -8.773 -0.485 1.00 0.00 C ATOM 1041 CD PRO A 68 9.491 -9.951 0.322 1.00 0.00 C ATOM 0 HA PRO A 68 7.019 -8.011 0.744 1.00 0.00 H new ATOM 0 HB2 PRO A 68 8.976 -6.904 -0.907 1.00 0.00 H new ATOM 0 HB3 PRO A 68 9.279 -7.170 0.798 1.00 0.00 H new ATOM 0 HG2 PRO A 68 10.039 -8.985 -1.554 1.00 0.00 H new ATOM 0 HG3 PRO A 68 11.039 -8.506 -0.197 1.00 0.00 H new ATOM 0 HD2 PRO A 68 9.771 -10.896 -0.143 1.00 0.00 H new ATOM 0 HD3 PRO A 68 9.913 -9.953 1.327 1.00 0.00 H new ATOM 1049 N CYS A 69 5.635 -7.717 -1.200 1.00 0.00 N ATOM 1050 CA CYS A 69 4.678 -7.478 -2.292 1.00 0.00 C ATOM 1051 C CYS A 69 5.371 -6.794 -3.489 1.00 0.00 C ATOM 1052 O CYS A 69 6.364 -6.082 -3.304 1.00 0.00 O ATOM 1053 CB CYS A 69 3.496 -6.654 -1.734 1.00 0.00 C ATOM 1054 SG CYS A 69 2.273 -6.160 -2.997 1.00 0.00 S ATOM 0 H CYS A 69 5.285 -7.380 -0.303 1.00 0.00 H new ATOM 0 HA CYS A 69 4.290 -8.423 -2.672 1.00 0.00 H new ATOM 0 HB2 CYS A 69 2.992 -7.237 -0.963 1.00 0.00 H new ATOM 0 HB3 CYS A 69 3.887 -5.758 -1.251 1.00 0.00 H new ATOM 0 HG CYS A 69 1.216 -5.678 -2.413 1.00 0.00 H new ATOM 1059 N LYS A 70 4.860 -7.008 -4.717 1.00 0.00 N ATOM 1060 CA LYS A 70 5.493 -6.616 -5.986 1.00 0.00 C ATOM 1061 C LYS A 70 5.216 -5.130 -6.306 1.00 0.00 C ATOM 1062 O LYS A 70 5.504 -4.674 -7.415 1.00 0.00 O ATOM 1063 CB LYS A 70 4.993 -7.540 -7.118 1.00 0.00 C ATOM 1064 CG LYS A 70 6.019 -7.687 -8.255 1.00 0.00 C ATOM 1065 CD LYS A 70 5.360 -8.011 -9.603 1.00 0.00 C ATOM 1066 CE LYS A 70 4.415 -9.212 -9.446 1.00 0.00 C ATOM 1067 NZ LYS A 70 4.096 -9.835 -10.743 1.00 0.00 N ATOM 0 H LYS A 70 3.964 -7.475 -4.855 1.00 0.00 H new ATOM 0 HA LYS A 70 6.573 -6.728 -5.896 1.00 0.00 H new ATOM 0 HB2 LYS A 70 4.768 -8.524 -6.707 1.00 0.00 H new ATOM 0 HB3 LYS A 70 4.062 -7.143 -7.522 1.00 0.00 H new ATOM 0 HG2 LYS A 70 6.590 -6.763 -8.346 1.00 0.00 H new ATOM 0 HG3 LYS A 70 6.727 -8.476 -8.001 1.00 0.00 H new ATOM 0 HD2 LYS A 70 4.805 -7.145 -9.964 1.00 0.00 H new ATOM 0 HD3 LYS A 70 6.124 -8.233 -10.348 1.00 0.00 H new ATOM 0 HE2 LYS A 70 4.875 -9.952 -8.791 1.00 0.00 H new ATOM 0 HE3 LYS A 70 3.493 -8.888 -8.963 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 3.456 -10.641 -10.593 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 3.634 -9.136 -11.359 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 4.972 -10.168 -11.193 1.00 0.00 H new ATOM 1081 N ARG A 71 4.641 -4.383 -5.346 1.00 0.00 N ATOM 1082 CA ARG A 71 3.991 -3.074 -5.524 1.00 0.00 C ATOM 1083 C ARG A 71 4.443 -2.077 -4.435 1.00 0.00 C ATOM 1084 O ARG A 71 4.779 -0.931 -4.737 1.00 0.00 O ATOM 1085 CB ARG A 71 2.460 -3.284 -5.501 1.00 0.00 C ATOM 1086 CG ARG A 71 1.711 -2.436 -6.536 1.00 0.00 C ATOM 1087 CD ARG A 71 1.667 -3.126 -7.907 1.00 0.00 C ATOM 1088 NE ARG A 71 0.308 -3.096 -8.468 1.00 0.00 N ATOM 1089 CZ ARG A 71 -0.031 -3.426 -9.728 1.00 0.00 C ATOM 1090 NH1 ARG A 71 0.884 -3.871 -10.603 1.00 0.00 N ATOM 1091 NH2 ARG A 71 -1.309 -3.312 -10.117 1.00 0.00 N ATOM 0 H ARG A 71 4.617 -4.693 -4.375 1.00 0.00 H new ATOM 0 HA ARG A 71 4.283 -2.642 -6.481 1.00 0.00 H new ATOM 0 HB2 ARG A 71 2.243 -4.337 -5.680 1.00 0.00 H new ATOM 0 HB3 ARG A 71 2.083 -3.046 -4.506 1.00 0.00 H new ATOM 0 HG2 ARG A 71 0.695 -2.251 -6.189 1.00 0.00 H new ATOM 0 HG3 ARG A 71 2.197 -1.465 -6.632 1.00 0.00 H new ATOM 0 HD2 ARG A 71 2.357 -2.631 -8.590 1.00 0.00 H new ATOM 0 HD3 ARG A 71 2.001 -4.159 -7.809 1.00 0.00 H new ATOM 0 HE ARG A 71 -0.445 -2.799 -7.847 1.00 0.00 H new ATOM 0 HH11 ARG A 71 1.859 -3.965 -10.318 1.00 0.00 H new ATOM 0 HH12 ARG A 71 0.605 -4.115 -11.553 1.00 0.00 H new ATOM 0 HH21 ARG A 71 -2.014 -2.978 -9.460 1.00 0.00 H new ATOM 0 HH22 ARG A 71 -1.576 -3.560 -11.070 1.00 0.00 H new ATOM 1105 N CYS A 72 4.431 -2.518 -3.160 1.00 0.00 N ATOM 1106 CA CYS A 72 4.521 -1.692 -1.947 1.00 0.00 C ATOM 1107 C CYS A 72 5.915 -1.808 -1.295 1.00 0.00 C ATOM 1108 O CYS A 72 6.626 -0.811 -1.164 1.00 0.00 O ATOM 1109 CB CYS A 72 3.393 -2.102 -0.975 1.00 0.00 C ATOM 1110 SG CYS A 72 1.833 -2.375 -1.869 1.00 0.00 S ATOM 0 H CYS A 72 4.354 -3.511 -2.942 1.00 0.00 H new ATOM 0 HA CYS A 72 4.391 -0.642 -2.211 1.00 0.00 H new ATOM 0 HB2 CYS A 72 3.677 -3.011 -0.445 1.00 0.00 H new ATOM 0 HB3 CYS A 72 3.255 -1.325 -0.223 1.00 0.00 H new ATOM 0 HG CYS A 72 1.427 -1.253 -2.386 1.00 0.00 H new ATOM 1115 N GLN A 73 6.298 -3.033 -0.886 1.00 0.00 N ATOM 1116 CA GLN A 73 7.617 -3.365 -0.323 1.00 0.00 C ATOM 1117 C GLN A 73 8.679 -3.427 -1.451 1.00 0.00 C ATOM 1118 O GLN A 73 8.632 -4.360 -2.255 1.00 0.00 O ATOM 1119 CB GLN A 73 7.490 -4.719 0.404 1.00 0.00 C ATOM 1120 CG GLN A 73 7.834 -4.727 1.903 1.00 0.00 C ATOM 1121 CD GLN A 73 8.308 -3.406 2.527 1.00 0.00 C ATOM 1122 OE1 GLN A 73 9.511 -3.166 2.600 1.00 0.00 O ATOM 1123 NE2 GLN A 73 7.390 -2.541 2.974 1.00 0.00 N ATOM 0 H GLN A 73 5.678 -3.841 -0.941 1.00 0.00 H new ATOM 0 HA GLN A 73 7.941 -2.600 0.382 1.00 0.00 H new ATOM 0 HB2 GLN A 73 6.466 -5.075 0.287 1.00 0.00 H new ATOM 0 HB3 GLN A 73 8.137 -5.438 -0.098 1.00 0.00 H new ATOM 0 HG2 GLN A 73 6.951 -5.060 2.449 1.00 0.00 H new ATOM 0 HG3 GLN A 73 8.611 -5.474 2.066 1.00 0.00 H new ATOM 0 HE21 GLN A 73 6.398 -2.767 2.900 1.00 0.00 H new ATOM 0 HE22 GLN A 73 7.682 -1.656 3.388 1.00 0.00 H new