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 -152:sc= -0.533 USER MOD Set 1.2: A 42 CYS SG : rot 65:sc= 1.21 USER MOD Set 1.3: A 69 CYS SG : rot 167:sc= -0.424 USER MOD Set 1.4: A 72 CYS SG : rot -50:sc= -0.528 USER MOD Single : A 11 GLN : amide:sc= -0.245 X(o=-0.24,f=-0.023) USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 22 ASN : amide:sc= -0.641 X(o=-0.64,f=-0.43) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 THR OG1 : rot 170:sc= -0.453 USER MOD Single : A 41 SER OG : rot 173:sc= -0.559 USER MOD Single : A 46 HIS : no HD1:sc= -4.06! C(o=-4.1!,f=-7!) USER MOD Single : A 51 ASN : amide:sc= 0 X(o=0,f=-0.16) USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 55 TYR OH : rot -140:sc= -0.0136 USER MOD Single : A 57 ASN : amide:sc= -2.38! C(o=-2.4!,f=-9.4!) 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= -0.514 X(o=-0.51,f=-0.51) USER MOD ----------------------------------------------------------------- ATOM 131 N ASP A 9 -5.522 -5.231 16.089 1.00 0.00 N ATOM 132 CA ASP A 9 -5.828 -5.590 14.696 1.00 0.00 C ATOM 133 C ASP A 9 -7.217 -5.065 14.273 1.00 0.00 C ATOM 134 O ASP A 9 -7.474 -4.875 13.083 1.00 0.00 O ATOM 135 CB ASP A 9 -5.730 -7.119 14.523 1.00 0.00 C ATOM 136 CG ASP A 9 -4.494 -7.723 15.203 1.00 0.00 C ATOM 137 OD1 ASP A 9 -3.384 -7.527 14.661 1.00 0.00 O ATOM 138 OD2 ASP A 9 -4.678 -8.369 16.258 1.00 0.00 O ATOM 0 HA ASP A 9 -5.096 -5.115 14.042 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -6.627 -7.583 14.933 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -5.706 -7.358 13.460 1.00 0.00 H new ATOM 143 N ASP A 10 -8.115 -4.843 15.252 1.00 0.00 N ATOM 144 CA ASP A 10 -9.415 -4.176 15.092 1.00 0.00 C ATOM 145 C ASP A 10 -9.299 -2.919 14.201 1.00 0.00 C ATOM 146 O ASP A 10 -9.886 -2.874 13.119 1.00 0.00 O ATOM 147 CB ASP A 10 -9.981 -3.832 16.488 1.00 0.00 C ATOM 148 CG ASP A 10 -10.521 -5.050 17.244 1.00 0.00 C ATOM 149 OD1 ASP A 10 -11.576 -5.569 16.817 1.00 0.00 O ATOM 150 OD2 ASP A 10 -9.876 -5.441 18.243 1.00 0.00 O ATOM 0 H ASP A 10 -7.945 -5.137 16.214 1.00 0.00 H new ATOM 0 HA ASP A 10 -10.104 -4.852 14.586 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -9.198 -3.362 17.083 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -10.780 -3.099 16.377 1.00 0.00 H new ATOM 155 N GLN A 11 -8.557 -1.898 14.670 1.00 0.00 N ATOM 156 CA GLN A 11 -8.493 -0.538 14.108 1.00 0.00 C ATOM 157 C GLN A 11 -7.358 -0.420 13.079 1.00 0.00 C ATOM 158 O GLN A 11 -7.393 0.452 12.208 1.00 0.00 O ATOM 159 CB GLN A 11 -8.325 0.470 15.267 1.00 0.00 C ATOM 160 CG GLN A 11 -6.865 0.647 15.724 1.00 0.00 C ATOM 161 CD GLN A 11 -6.675 1.607 16.908 1.00 0.00 C ATOM 162 OE1 GLN A 11 -5.708 2.365 16.931 1.00 0.00 O ATOM 163 NE2 GLN A 11 -7.580 1.592 17.891 1.00 0.00 N ATOM 0 H GLN A 11 -7.959 -2.005 15.489 1.00 0.00 H new ATOM 0 HA GLN A 11 -9.418 -0.315 13.576 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -8.719 1.437 14.956 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -8.925 0.139 16.115 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -6.463 -0.329 15.997 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -6.276 1.010 14.881 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -8.373 0.952 17.845 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -7.478 2.221 18.688 1.00 0.00 H new ATOM 172 N ARG A 12 -6.368 -1.332 13.140 1.00 0.00 N ATOM 173 CA ARG A 12 -5.505 -1.696 12.009 1.00 0.00 C ATOM 174 C ARG A 12 -6.381 -1.861 10.733 1.00 0.00 C ATOM 175 O ARG A 12 -6.248 -1.148 9.743 1.00 0.00 O ATOM 176 CB ARG A 12 -4.791 -3.025 12.315 1.00 0.00 C ATOM 177 CG ARG A 12 -3.624 -2.875 13.299 1.00 0.00 C ATOM 178 CD ARG A 12 -2.684 -1.730 12.906 1.00 0.00 C ATOM 179 NE ARG A 12 -3.111 -0.469 13.536 1.00 0.00 N ATOM 180 CZ ARG A 12 -2.304 0.517 13.969 1.00 0.00 C ATOM 181 NH1 ARG A 12 -0.985 0.501 13.722 1.00 0.00 N ATOM 182 NH2 ARG A 12 -2.828 1.535 14.666 1.00 0.00 N ATOM 0 H ARG A 12 -6.145 -1.843 13.994 1.00 0.00 H new ATOM 0 HA ARG A 12 -4.762 -0.915 11.848 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -5.513 -3.732 12.724 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -4.419 -3.452 11.384 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -4.015 -2.695 14.300 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -3.062 -3.808 13.339 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -1.665 -1.968 13.211 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -2.674 -1.616 11.822 1.00 0.00 H new ATOM 0 HE ARG A 12 -4.114 -0.330 13.656 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -0.574 -0.270 13.196 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -0.393 1.260 14.061 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -3.829 1.557 14.863 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -2.226 2.288 14.999 1.00 0.00 H new ATOM 196 N TRP A 13 -7.332 -2.830 10.850 1.00 0.00 N ATOM 197 CA TRP A 13 -8.301 -3.172 9.805 1.00 0.00 C ATOM 198 C TRP A 13 -9.536 -2.253 9.821 1.00 0.00 C ATOM 199 O TRP A 13 -10.199 -2.130 8.772 1.00 0.00 O ATOM 200 CB TRP A 13 -8.731 -4.656 9.907 1.00 0.00 C ATOM 201 CG TRP A 13 -9.197 -5.227 8.593 1.00 0.00 C ATOM 202 CD1 TRP A 13 -10.408 -5.765 8.324 1.00 0.00 C ATOM 203 CD2 TRP A 13 -8.469 -5.232 7.322 1.00 0.00 C ATOM 204 NE1 TRP A 13 -10.498 -6.085 6.985 1.00 0.00 N ATOM 205 CE2 TRP A 13 -9.334 -5.770 6.314 1.00 0.00 C ATOM 206 CE3 TRP A 13 -7.173 -4.831 6.913 1.00 0.00 C ATOM 207 CZ2 TRP A 13 -8.939 -5.870 4.967 1.00 0.00 C ATOM 208 CZ3 TRP A 13 -6.734 -5.022 5.581 1.00 0.00 C ATOM 209 CH2 TRP A 13 -7.617 -5.534 4.609 1.00 0.00 C ATOM 0 H TRP A 13 -7.436 -3.396 11.692 1.00 0.00 H new ATOM 0 HA TRP A 13 -7.795 -3.017 8.852 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -7.893 -5.247 10.276 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -9.532 -4.747 10.640 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -11.191 -5.921 9.051 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -11.320 -6.501 6.547 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -6.509 -4.372 7.630 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -9.641 -6.201 4.216 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -5.719 -4.775 5.308 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -7.282 -5.669 3.591 1.00 0.00 H new ATOM 220 N GLN A 14 -9.893 -1.622 10.957 1.00 0.00 N ATOM 221 CA GLN A 14 -11.040 -0.692 11.050 1.00 0.00 C ATOM 222 C GLN A 14 -10.676 0.655 10.391 1.00 0.00 C ATOM 223 O GLN A 14 -11.440 1.174 9.575 1.00 0.00 O ATOM 224 CB GLN A 14 -11.475 -0.531 12.521 1.00 0.00 C ATOM 225 CG GLN A 14 -12.546 0.559 12.728 1.00 0.00 C ATOM 226 CD GLN A 14 -13.915 0.049 13.203 1.00 0.00 C ATOM 227 OE1 GLN A 14 -14.790 -0.207 12.377 1.00 0.00 O ATOM 228 NE2 GLN A 14 -14.125 -0.107 14.514 1.00 0.00 N ATOM 0 H GLN A 14 -9.394 -1.742 11.839 1.00 0.00 H new ATOM 0 HA GLN A 14 -11.893 -1.100 10.507 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -11.862 -1.483 12.884 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -10.601 -0.290 13.126 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -12.172 1.280 13.455 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -12.682 1.095 11.789 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -13.383 0.112 15.179 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -15.027 -0.445 14.849 1.00 0.00 H new ATOM 237 N SER A 15 -9.480 1.199 10.712 1.00 0.00 N ATOM 238 CA SER A 15 -8.806 2.231 9.899 1.00 0.00 C ATOM 239 C SER A 15 -8.790 1.857 8.390 1.00 0.00 C ATOM 240 O SER A 15 -9.215 2.640 7.542 1.00 0.00 O ATOM 241 CB SER A 15 -7.381 2.504 10.415 1.00 0.00 C ATOM 242 OG SER A 15 -6.858 3.711 9.896 1.00 0.00 O ATOM 0 H SER A 15 -8.956 0.932 11.545 1.00 0.00 H new ATOM 0 HA SER A 15 -9.384 3.150 10.001 1.00 0.00 H new ATOM 0 HB2 SER A 15 -7.391 2.551 11.504 1.00 0.00 H new ATOM 0 HB3 SER A 15 -6.729 1.676 10.137 1.00 0.00 H new ATOM 0 HG SER A 15 -5.954 3.853 10.246 1.00 0.00 H new ATOM 248 N VAL A 16 -8.269 0.645 8.095 1.00 0.00 N ATOM 249 CA VAL A 16 -7.948 0.152 6.748 1.00 0.00 C ATOM 250 C VAL A 16 -9.234 -0.177 5.959 1.00 0.00 C ATOM 251 O VAL A 16 -9.254 -0.028 4.730 1.00 0.00 O ATOM 252 CB VAL A 16 -7.018 -1.087 6.845 1.00 0.00 C ATOM 253 CG1 VAL A 16 -7.223 -2.065 5.671 1.00 0.00 C ATOM 254 CG2 VAL A 16 -5.528 -0.703 6.877 1.00 0.00 C ATOM 0 H VAL A 16 -8.054 -0.039 8.821 1.00 0.00 H new ATOM 0 HA VAL A 16 -7.423 0.937 6.204 1.00 0.00 H new ATOM 0 HB VAL A 16 -7.294 -1.570 7.783 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -6.550 -2.915 5.784 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -8.255 -2.417 5.666 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -7.009 -1.555 4.731 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -4.921 -1.606 6.945 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -5.272 -0.162 5.966 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -5.334 -0.069 7.742 1.00 0.00 H new ATOM 264 N LEU A 17 -10.304 -0.631 6.639 1.00 0.00 N ATOM 265 CA LEU A 17 -11.613 -0.947 6.047 1.00 0.00 C ATOM 266 C LEU A 17 -12.337 0.348 5.612 1.00 0.00 C ATOM 267 O LEU A 17 -12.966 0.389 4.554 1.00 0.00 O ATOM 268 CB LEU A 17 -12.491 -1.715 7.059 1.00 0.00 C ATOM 269 CG LEU A 17 -12.374 -3.253 7.004 1.00 0.00 C ATOM 270 CD1 LEU A 17 -13.550 -3.877 7.772 1.00 0.00 C ATOM 271 CD2 LEU A 17 -12.378 -3.786 5.561 1.00 0.00 C ATOM 0 H LEU A 17 -10.278 -0.792 7.646 1.00 0.00 H new ATOM 0 HA LEU A 17 -11.447 -1.574 5.171 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -12.231 -1.384 8.064 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -13.533 -1.441 6.892 1.00 0.00 H new ATOM 0 HG LEU A 17 -11.422 -3.528 7.458 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -13.472 -4.964 7.736 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -13.524 -3.545 8.810 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -14.489 -3.565 7.315 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -12.294 -4.873 5.574 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -13.308 -3.500 5.070 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -11.535 -3.363 5.015 1.00 0.00 H new ATOM 283 N ALA A 18 -12.221 1.407 6.438 1.00 0.00 N ATOM 284 CA ALA A 18 -12.739 2.758 6.185 1.00 0.00 C ATOM 285 C ALA A 18 -12.113 3.353 4.901 1.00 0.00 C ATOM 286 O ALA A 18 -12.689 4.248 4.283 1.00 0.00 O ATOM 287 CB ALA A 18 -12.457 3.666 7.393 1.00 0.00 C ATOM 0 H ALA A 18 -11.743 1.337 7.336 1.00 0.00 H new ATOM 0 HA ALA A 18 -13.817 2.695 6.038 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -12.845 4.665 7.195 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -12.944 3.256 8.278 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -11.382 3.721 7.563 1.00 0.00 H new ATOM 293 N ARG A 19 -10.920 2.848 4.528 1.00 0.00 N ATOM 294 CA ARG A 19 -10.082 3.313 3.414 1.00 0.00 C ATOM 295 C ARG A 19 -9.315 4.600 3.795 1.00 0.00 C ATOM 296 O ARG A 19 -8.820 5.316 2.924 1.00 0.00 O ATOM 297 CB ARG A 19 -10.937 3.495 2.144 1.00 0.00 C ATOM 298 CG ARG A 19 -11.394 4.946 1.915 1.00 0.00 C ATOM 299 CD ARG A 19 -12.820 4.984 1.347 1.00 0.00 C ATOM 300 NE ARG A 19 -13.006 6.116 0.426 1.00 0.00 N ATOM 301 CZ ARG A 19 -13.703 6.083 -0.726 1.00 0.00 C ATOM 302 NH1 ARG A 19 -14.310 4.961 -1.145 1.00 0.00 N ATOM 303 NH2 ARG A 19 -13.795 7.193 -1.472 1.00 0.00 N ATOM 0 H ARG A 19 -10.497 2.064 5.024 1.00 0.00 H new ATOM 0 HA ARG A 19 -9.330 2.554 3.198 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -10.364 3.162 1.279 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -11.815 2.852 2.211 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -11.357 5.497 2.855 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -10.710 5.443 1.227 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -13.029 4.051 0.824 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -13.536 5.058 2.165 1.00 0.00 H new ATOM 0 HE ARG A 19 -12.570 7.002 0.682 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -14.249 4.109 -0.587 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -14.832 4.960 -2.021 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -13.339 8.053 -1.166 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -14.321 7.178 -2.346 1.00 0.00 H new ATOM 317 N ASP A 20 -9.208 4.869 5.113 1.00 0.00 N ATOM 318 CA ASP A 20 -8.775 6.147 5.694 1.00 0.00 C ATOM 319 C ASP A 20 -7.430 6.605 5.075 1.00 0.00 C ATOM 320 O ASP A 20 -6.375 6.159 5.530 1.00 0.00 O ATOM 321 CB ASP A 20 -8.673 6.002 7.229 1.00 0.00 C ATOM 322 CG ASP A 20 -7.814 7.087 7.887 1.00 0.00 C ATOM 323 OD1 ASP A 20 -8.337 8.211 8.053 1.00 0.00 O ATOM 324 OD2 ASP A 20 -6.645 6.780 8.209 1.00 0.00 O ATOM 0 H ASP A 20 -9.430 4.173 5.824 1.00 0.00 H new ATOM 0 HA ASP A 20 -9.512 6.917 5.465 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -9.675 6.033 7.657 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -8.255 5.024 7.467 1.00 0.00 H new ATOM 329 N PRO A 21 -7.438 7.457 4.017 1.00 0.00 N ATOM 330 CA PRO A 21 -6.271 7.729 3.162 1.00 0.00 C ATOM 331 C PRO A 21 -5.087 8.355 3.939 1.00 0.00 C ATOM 332 O PRO A 21 -3.927 8.226 3.549 1.00 0.00 O ATOM 333 CB PRO A 21 -6.764 8.678 2.059 1.00 0.00 C ATOM 334 CG PRO A 21 -8.015 9.323 2.650 1.00 0.00 C ATOM 335 CD PRO A 21 -8.586 8.219 3.539 1.00 0.00 C ATOM 0 HA PRO A 21 -5.882 6.796 2.755 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -6.010 9.425 1.811 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -6.991 8.137 1.140 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -7.775 10.218 3.223 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -8.720 9.621 1.874 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -9.149 8.640 4.372 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -9.272 7.583 2.980 1.00 0.00 H new ATOM 343 N ASN A 22 -5.418 9.060 5.045 1.00 0.00 N ATOM 344 CA ASN A 22 -4.547 9.988 5.778 1.00 0.00 C ATOM 345 C ASN A 22 -3.749 9.259 6.881 1.00 0.00 C ATOM 346 O ASN A 22 -3.120 9.907 7.721 1.00 0.00 O ATOM 347 CB ASN A 22 -5.399 11.115 6.402 1.00 0.00 C ATOM 348 CG ASN A 22 -4.562 12.209 7.074 1.00 0.00 C ATOM 349 OD1 ASN A 22 -3.948 13.033 6.399 1.00 0.00 O ATOM 350 ND2 ASN A 22 -4.529 12.218 8.409 1.00 0.00 N ATOM 0 H ASN A 22 -6.345 8.989 5.465 1.00 0.00 H new ATOM 0 HA ASN A 22 -3.833 10.414 5.073 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -6.017 11.566 5.625 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -6.077 10.683 7.138 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -3.982 12.924 8.901 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -5.051 11.519 8.937 1.00 0.00 H new ATOM 357 N ALA A 23 -3.755 7.912 6.866 1.00 0.00 N ATOM 358 CA ALA A 23 -2.809 7.048 7.589 1.00 0.00 C ATOM 359 C ALA A 23 -1.671 6.567 6.663 1.00 0.00 C ATOM 360 O ALA A 23 -0.959 5.618 7.000 1.00 0.00 O ATOM 361 CB ALA A 23 -3.560 5.851 8.195 1.00 0.00 C ATOM 0 H ALA A 23 -4.442 7.380 6.332 1.00 0.00 H new ATOM 0 HA ALA A 23 -2.354 7.627 8.392 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -2.856 5.213 8.730 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -4.321 6.212 8.887 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -4.036 5.279 7.398 1.00 0.00 H new ATOM 367 N ASP A 24 -1.484 7.236 5.508 1.00 0.00 N ATOM 368 CA ASP A 24 -0.277 7.165 4.670 1.00 0.00 C ATOM 369 C ASP A 24 0.986 7.524 5.482 1.00 0.00 C ATOM 370 O ASP A 24 1.196 8.688 5.825 1.00 0.00 O ATOM 371 CB ASP A 24 -0.449 8.092 3.445 1.00 0.00 C ATOM 372 CG ASP A 24 -0.532 9.578 3.813 1.00 0.00 C ATOM 373 OD1 ASP A 24 -1.586 9.977 4.354 1.00 0.00 O ATOM 374 OD2 ASP A 24 0.460 10.293 3.547 1.00 0.00 O ATOM 0 H ASP A 24 -2.193 7.860 5.123 1.00 0.00 H new ATOM 0 HA ASP A 24 -0.145 6.142 4.318 1.00 0.00 H new ATOM 0 HB2 ASP A 24 0.388 7.940 2.763 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -1.353 7.807 2.907 1.00 0.00 H new ATOM 379 N GLY A 25 1.827 6.516 5.788 1.00 0.00 N ATOM 380 CA GLY A 25 3.077 6.645 6.549 1.00 0.00 C ATOM 381 C GLY A 25 2.889 6.280 8.036 1.00 0.00 C ATOM 382 O GLY A 25 3.868 6.029 8.743 1.00 0.00 O ATOM 0 H GLY A 25 1.644 5.555 5.499 1.00 0.00 H new ATOM 0 HA2 GLY A 25 3.837 5.998 6.110 1.00 0.00 H new ATOM 0 HA3 GLY A 25 3.445 7.668 6.471 1.00 0.00 H new ATOM 386 N GLU A 26 1.630 6.270 8.514 1.00 0.00 N ATOM 387 CA GLU A 26 1.228 5.848 9.865 1.00 0.00 C ATOM 388 C GLU A 26 1.369 4.319 10.024 1.00 0.00 C ATOM 389 O GLU A 26 1.646 3.831 11.120 1.00 0.00 O ATOM 390 CB GLU A 26 -0.218 6.311 10.151 1.00 0.00 C ATOM 391 CG GLU A 26 -0.413 6.766 11.610 1.00 0.00 C ATOM 392 CD GLU A 26 -1.879 6.905 12.038 1.00 0.00 C ATOM 393 OE1 GLU A 26 -2.759 6.364 11.333 1.00 0.00 O ATOM 394 OE2 GLU A 26 -2.094 7.560 13.082 1.00 0.00 O ATOM 0 H GLU A 26 0.836 6.567 7.946 1.00 0.00 H new ATOM 0 HA GLU A 26 1.889 6.316 10.594 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -0.473 7.132 9.481 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -0.907 5.495 9.933 1.00 0.00 H new ATOM 0 HG2 GLU A 26 0.080 6.052 12.270 1.00 0.00 H new ATOM 0 HG3 GLU A 26 0.086 7.725 11.749 1.00 0.00 H new ATOM 401 N PHE A 27 1.181 3.564 8.919 1.00 0.00 N ATOM 402 CA PHE A 27 1.508 2.135 8.811 1.00 0.00 C ATOM 403 C PHE A 27 1.473 1.642 7.344 1.00 0.00 C ATOM 404 O PHE A 27 1.206 2.409 6.420 1.00 0.00 O ATOM 405 CB PHE A 27 0.525 1.298 9.657 1.00 0.00 C ATOM 406 CG PHE A 27 -0.955 1.575 9.416 1.00 0.00 C ATOM 407 CD1 PHE A 27 -1.618 0.984 8.312 1.00 0.00 C ATOM 408 CD2 PHE A 27 -1.680 2.434 10.277 1.00 0.00 C ATOM 409 CE1 PHE A 27 -3.003 1.182 8.123 1.00 0.00 C ATOM 410 CE2 PHE A 27 -3.071 2.605 10.106 1.00 0.00 C ATOM 411 CZ PHE A 27 -3.726 2.008 9.009 1.00 0.00 C ATOM 0 H PHE A 27 0.788 3.946 8.059 1.00 0.00 H new ATOM 0 HA PHE A 27 2.523 2.007 9.186 1.00 0.00 H new ATOM 0 HB2 PHE A 27 0.715 0.242 9.463 1.00 0.00 H new ATOM 0 HB3 PHE A 27 0.742 1.472 10.711 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -1.061 0.379 7.612 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -1.167 2.961 11.068 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -3.509 0.701 7.299 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -3.634 3.193 10.816 1.00 0.00 H new ATOM 0 HZ PHE A 27 -4.779 2.183 8.847 1.00 0.00 H new ATOM 421 N VAL A 28 1.719 0.326 7.155 1.00 0.00 N ATOM 422 CA VAL A 28 1.375 -0.460 5.962 1.00 0.00 C ATOM 423 C VAL A 28 0.585 -1.719 6.381 1.00 0.00 C ATOM 424 O VAL A 28 0.465 -2.005 7.576 1.00 0.00 O ATOM 425 CB VAL A 28 2.647 -0.841 5.154 1.00 0.00 C ATOM 426 CG1 VAL A 28 3.637 0.340 5.065 1.00 0.00 C ATOM 427 CG2 VAL A 28 3.389 -2.059 5.737 1.00 0.00 C ATOM 0 H VAL A 28 2.184 -0.237 7.867 1.00 0.00 H new ATOM 0 HA VAL A 28 0.749 0.149 5.310 1.00 0.00 H new ATOM 0 HB VAL A 28 2.286 -1.101 4.159 1.00 0.00 H new ATOM 0 HG11 VAL A 28 4.514 0.037 4.493 1.00 0.00 H new ATOM 0 HG12 VAL A 28 3.154 1.183 4.570 1.00 0.00 H new ATOM 0 HG13 VAL A 28 3.942 0.635 6.069 1.00 0.00 H new ATOM 0 HG21 VAL A 28 4.268 -2.275 5.129 1.00 0.00 H new ATOM 0 HG22 VAL A 28 3.700 -1.841 6.759 1.00 0.00 H new ATOM 0 HG23 VAL A 28 2.726 -2.924 5.736 1.00 0.00 H new ATOM 437 N PHE A 29 0.044 -2.480 5.406 1.00 0.00 N ATOM 438 CA PHE A 29 -0.533 -3.818 5.618 1.00 0.00 C ATOM 439 C PHE A 29 -0.198 -4.769 4.445 1.00 0.00 C ATOM 440 O PHE A 29 -0.026 -4.332 3.307 1.00 0.00 O ATOM 441 CB PHE A 29 -2.061 -3.737 5.814 1.00 0.00 C ATOM 442 CG PHE A 29 -2.884 -3.470 4.561 1.00 0.00 C ATOM 443 CD1 PHE A 29 -3.309 -4.544 3.746 1.00 0.00 C ATOM 444 CD2 PHE A 29 -3.254 -2.147 4.221 1.00 0.00 C ATOM 445 CE1 PHE A 29 -4.159 -4.302 2.643 1.00 0.00 C ATOM 446 CE2 PHE A 29 -4.035 -1.900 3.072 1.00 0.00 C ATOM 447 CZ PHE A 29 -4.490 -2.979 2.284 1.00 0.00 C ATOM 0 H PHE A 29 -0.003 -2.174 4.434 1.00 0.00 H new ATOM 0 HA PHE A 29 -0.086 -4.223 6.526 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -2.401 -4.675 6.254 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -2.273 -2.950 6.538 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -2.984 -5.550 3.966 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -2.937 -1.323 4.843 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -4.555 -5.131 2.075 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -4.284 -0.886 2.796 1.00 0.00 H new ATOM 0 HZ PHE A 29 -5.091 -2.792 1.407 1.00 0.00 H new ATOM 457 N ALA A 30 -0.082 -6.079 4.748 1.00 0.00 N ATOM 458 CA ALA A 30 0.551 -7.116 3.922 1.00 0.00 C ATOM 459 C ALA A 30 -0.354 -8.361 3.798 1.00 0.00 C ATOM 460 O ALA A 30 -0.577 -9.063 4.790 1.00 0.00 O ATOM 461 CB ALA A 30 1.913 -7.500 4.526 1.00 0.00 C ATOM 0 H ALA A 30 -0.448 -6.456 5.622 1.00 0.00 H new ATOM 0 HA ALA A 30 0.702 -6.715 2.920 1.00 0.00 H new ATOM 0 HB1 ALA A 30 2.380 -8.269 3.911 1.00 0.00 H new ATOM 0 HB2 ALA A 30 2.557 -6.621 4.559 1.00 0.00 H new ATOM 0 HB3 ALA A 30 1.768 -7.882 5.537 1.00 0.00 H new ATOM 467 N VAL A 31 -0.861 -8.653 2.584 1.00 0.00 N ATOM 468 CA VAL A 31 -1.751 -9.785 2.286 1.00 0.00 C ATOM 469 C VAL A 31 -0.926 -10.990 1.786 1.00 0.00 C ATOM 470 O VAL A 31 -0.577 -11.056 0.606 1.00 0.00 O ATOM 471 CB VAL A 31 -2.822 -9.364 1.245 1.00 0.00 C ATOM 472 CG1 VAL A 31 -3.675 -10.559 0.779 1.00 0.00 C ATOM 473 CG2 VAL A 31 -3.779 -8.287 1.787 1.00 0.00 C ATOM 0 H VAL A 31 -0.654 -8.088 1.760 1.00 0.00 H new ATOM 0 HA VAL A 31 -2.268 -10.085 3.197 1.00 0.00 H new ATOM 0 HB VAL A 31 -2.257 -8.959 0.406 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -4.411 -10.218 0.051 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -3.031 -11.309 0.320 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -4.187 -10.997 1.636 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -4.508 -8.028 1.019 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -4.298 -8.670 2.666 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -3.210 -7.399 2.060 1.00 0.00 H new ATOM 483 N ARG A 32 -0.626 -11.946 2.686 1.00 0.00 N ATOM 484 CA ARG A 32 0.348 -13.029 2.491 1.00 0.00 C ATOM 485 C ARG A 32 0.112 -13.762 1.152 1.00 0.00 C ATOM 486 O ARG A 32 1.045 -14.331 0.583 1.00 0.00 O ATOM 487 CB ARG A 32 0.269 -14.004 3.684 1.00 0.00 C ATOM 488 CG ARG A 32 1.205 -13.605 4.836 1.00 0.00 C ATOM 489 CD ARG A 32 0.441 -13.440 6.157 1.00 0.00 C ATOM 490 NE ARG A 32 0.568 -14.644 6.992 1.00 0.00 N ATOM 491 CZ ARG A 32 1.518 -14.865 7.920 1.00 0.00 C ATOM 492 NH1 ARG A 32 2.481 -13.962 8.164 1.00 0.00 N ATOM 493 NH2 ARG A 32 1.504 -16.011 8.616 1.00 0.00 N ATOM 0 H ARG A 32 -1.074 -11.984 3.602 1.00 0.00 H new ATOM 0 HA ARG A 32 1.350 -12.602 2.446 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -0.757 -14.042 4.051 1.00 0.00 H new ATOM 0 HB3 ARG A 32 0.523 -15.008 3.345 1.00 0.00 H new ATOM 0 HG2 ARG A 32 1.979 -14.363 4.955 1.00 0.00 H new ATOM 0 HG3 ARG A 32 1.709 -12.671 4.588 1.00 0.00 H new ATOM 0 HD2 ARG A 32 0.825 -12.575 6.698 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -0.611 -13.245 5.951 1.00 0.00 H new ATOM 0 HE ARG A 32 -0.127 -15.378 6.856 1.00 0.00 H new ATOM 0 HH11 ARG A 32 2.503 -13.086 7.641 1.00 0.00 H new ATOM 0 HH12 ARG A 32 3.190 -14.152 8.872 1.00 0.00 H new ATOM 0 HH21 ARG A 32 0.778 -16.706 8.440 1.00 0.00 H new ATOM 0 HH22 ARG A 32 2.219 -16.188 9.321 1.00 0.00 H new ATOM 507 N THR A 33 -1.143 -13.762 0.664 1.00 0.00 N ATOM 508 CA THR A 33 -1.653 -14.653 -0.388 1.00 0.00 C ATOM 509 C THR A 33 -1.181 -14.185 -1.781 1.00 0.00 C ATOM 510 O THR A 33 -0.961 -15.012 -2.670 1.00 0.00 O ATOM 511 CB THR A 33 -3.198 -14.727 -0.311 1.00 0.00 C ATOM 512 OG1 THR A 33 -3.713 -15.435 -1.423 1.00 0.00 O ATOM 513 CG2 THR A 33 -3.867 -13.342 -0.282 1.00 0.00 C ATOM 0 H THR A 33 -1.854 -13.116 1.007 1.00 0.00 H new ATOM 0 HA THR A 33 -1.252 -15.654 -0.229 1.00 0.00 H new ATOM 0 HB THR A 33 -3.426 -15.240 0.624 1.00 0.00 H new ATOM 0 HG1 THR A 33 -4.690 -15.476 -1.361 1.00 0.00 H new ATOM 0 HG21 THR A 33 -4.949 -13.462 -0.228 1.00 0.00 H new ATOM 0 HG22 THR A 33 -3.519 -12.788 0.590 1.00 0.00 H new ATOM 0 HG23 THR A 33 -3.607 -12.794 -1.188 1.00 0.00 H new ATOM 521 N THR A 34 -1.026 -12.861 -1.973 1.00 0.00 N ATOM 522 CA THR A 34 -0.324 -12.233 -3.102 1.00 0.00 C ATOM 523 C THR A 34 1.091 -11.768 -2.692 1.00 0.00 C ATOM 524 O THR A 34 1.881 -11.364 -3.550 1.00 0.00 O ATOM 525 CB THR A 34 -1.164 -11.052 -3.649 1.00 0.00 C ATOM 526 OG1 THR A 34 -0.610 -10.577 -4.863 1.00 0.00 O ATOM 527 CG2 THR A 34 -1.248 -9.868 -2.671 1.00 0.00 C ATOM 0 H THR A 34 -1.402 -12.175 -1.318 1.00 0.00 H new ATOM 0 HA THR A 34 -0.203 -12.973 -3.893 1.00 0.00 H new ATOM 0 HB THR A 34 -2.170 -11.444 -3.800 1.00 0.00 H new ATOM 0 HG1 THR A 34 -1.231 -9.945 -5.281 1.00 0.00 H new ATOM 0 HG21 THR A 34 -1.850 -9.073 -3.112 1.00 0.00 H new ATOM 0 HG22 THR A 34 -1.709 -10.197 -1.740 1.00 0.00 H new ATOM 0 HG23 THR A 34 -0.245 -9.493 -2.467 1.00 0.00 H new ATOM 535 N GLY A 35 1.411 -11.844 -1.391 1.00 0.00 N ATOM 536 CA GLY A 35 2.671 -11.345 -0.759 1.00 0.00 C ATOM 537 C GLY A 35 2.971 -9.928 -1.288 1.00 0.00 C ATOM 538 O GLY A 35 4.119 -9.539 -1.494 1.00 0.00 O ATOM 0 H GLY A 35 0.782 -12.270 -0.711 1.00 0.00 H new ATOM 0 HA2 GLY A 35 2.567 -11.328 0.326 1.00 0.00 H new ATOM 0 HA3 GLY A 35 3.499 -12.016 -0.989 1.00 0.00 H new ATOM 542 N ILE A 36 1.876 -9.156 -1.522 1.00 0.00 N ATOM 543 CA ILE A 36 1.878 -7.710 -1.770 1.00 0.00 C ATOM 544 C ILE A 36 1.724 -6.947 -0.436 1.00 0.00 C ATOM 545 O ILE A 36 1.270 -7.519 0.557 1.00 0.00 O ATOM 546 CB ILE A 36 0.744 -7.329 -2.763 1.00 0.00 C ATOM 547 CG1 ILE A 36 0.966 -7.921 -4.176 1.00 0.00 C ATOM 548 CG2 ILE A 36 0.594 -5.797 -2.860 1.00 0.00 C ATOM 549 CD1 ILE A 36 -0.084 -7.478 -5.205 1.00 0.00 C ATOM 0 H ILE A 36 0.936 -9.551 -1.541 1.00 0.00 H new ATOM 0 HA ILE A 36 2.829 -7.428 -2.221 1.00 0.00 H new ATOM 0 HB ILE A 36 -0.174 -7.762 -2.364 1.00 0.00 H new ATOM 0 HG12 ILE A 36 1.955 -7.629 -4.531 1.00 0.00 H new ATOM 0 HG13 ILE A 36 0.959 -9.009 -4.109 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -0.205 -5.553 -3.560 1.00 0.00 H new ATOM 0 HG22 ILE A 36 0.351 -5.392 -1.877 1.00 0.00 H new ATOM 0 HG23 ILE A 36 1.529 -5.361 -3.211 1.00 0.00 H new ATOM 0 HD11 ILE A 36 0.138 -7.933 -6.170 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -1.073 -7.793 -4.874 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -0.063 -6.393 -5.302 1.00 0.00 H new ATOM 561 N PHE A 37 2.085 -5.647 -0.421 1.00 0.00 N ATOM 562 CA PHE A 37 1.797 -4.700 0.667 1.00 0.00 C ATOM 563 C PHE A 37 1.274 -3.352 0.119 1.00 0.00 C ATOM 564 O PHE A 37 1.516 -2.997 -1.035 1.00 0.00 O ATOM 565 CB PHE A 37 3.060 -4.474 1.523 1.00 0.00 C ATOM 566 CG PHE A 37 4.223 -3.768 0.837 1.00 0.00 C ATOM 567 CD1 PHE A 37 4.331 -3.747 -0.571 1.00 0.00 C ATOM 568 CD2 PHE A 37 5.220 -3.137 1.623 1.00 0.00 C ATOM 569 CE1 PHE A 37 5.449 -3.144 -1.187 1.00 0.00 C ATOM 570 CE2 PHE A 37 6.346 -2.556 1.006 1.00 0.00 C ATOM 571 CZ PHE A 37 6.436 -2.513 -0.402 1.00 0.00 C ATOM 0 H PHE A 37 2.600 -5.218 -1.190 1.00 0.00 H new ATOM 0 HA PHE A 37 1.015 -5.133 1.290 1.00 0.00 H new ATOM 0 HB2 PHE A 37 2.778 -3.894 2.402 1.00 0.00 H new ATOM 0 HB3 PHE A 37 3.410 -5.443 1.879 1.00 0.00 H new ATOM 0 HD1 PHE A 37 3.557 -4.193 -1.178 1.00 0.00 H new ATOM 0 HD2 PHE A 37 5.116 -3.101 2.697 1.00 0.00 H new ATOM 0 HE1 PHE A 37 5.549 -3.166 -2.262 1.00 0.00 H new ATOM 0 HE2 PHE A 37 7.140 -2.144 1.611 1.00 0.00 H new ATOM 0 HZ PHE A 37 7.258 -1.998 -0.877 1.00 0.00 H new ATOM 581 N CYS A 38 0.540 -2.601 0.966 1.00 0.00 N ATOM 582 CA CYS A 38 -0.267 -1.418 0.646 1.00 0.00 C ATOM 583 C CYS A 38 -0.109 -0.332 1.737 1.00 0.00 C ATOM 584 O CYS A 38 0.475 -0.585 2.791 1.00 0.00 O ATOM 585 CB CYS A 38 -1.751 -1.827 0.502 1.00 0.00 C ATOM 586 SG CYS A 38 -2.049 -2.943 -0.901 1.00 0.00 S ATOM 0 H CYS A 38 0.496 -2.826 1.960 1.00 0.00 H new ATOM 0 HA CYS A 38 0.083 -0.999 -0.297 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -2.079 -2.313 1.421 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -2.359 -0.930 0.381 1.00 0.00 H new ATOM 0 HG CYS A 38 -3.268 -2.790 -1.326 1.00 0.00 H new ATOM 591 N ARG A 39 -0.681 0.859 1.481 1.00 0.00 N ATOM 592 CA ARG A 39 -1.062 1.871 2.476 1.00 0.00 C ATOM 593 C ARG A 39 -2.536 1.642 2.901 1.00 0.00 C ATOM 594 O ARG A 39 -3.275 1.016 2.127 1.00 0.00 O ATOM 595 CB ARG A 39 -0.879 3.279 1.861 1.00 0.00 C ATOM 596 CG ARG A 39 -0.097 4.238 2.770 1.00 0.00 C ATOM 597 CD ARG A 39 0.610 5.367 2.018 1.00 0.00 C ATOM 598 NE ARG A 39 1.833 5.753 2.737 1.00 0.00 N ATOM 599 CZ ARG A 39 2.792 6.583 2.293 1.00 0.00 C ATOM 600 NH1 ARG A 39 2.710 7.162 1.085 1.00 0.00 N ATOM 601 NH2 ARG A 39 3.850 6.834 3.079 1.00 0.00 N ATOM 0 H ARG A 39 -0.899 1.153 0.529 1.00 0.00 H new ATOM 0 HA ARG A 39 -0.430 1.790 3.360 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -0.359 3.187 0.907 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -1.859 3.707 1.650 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -0.782 4.673 3.498 1.00 0.00 H new ATOM 0 HG3 ARG A 39 0.644 3.668 3.331 1.00 0.00 H new ATOM 0 HD2 ARG A 39 0.858 5.044 1.007 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -0.054 6.226 1.924 1.00 0.00 H new ATOM 0 HE ARG A 39 1.967 5.351 3.665 1.00 0.00 H new ATOM 0 HH11 ARG A 39 1.908 6.975 0.483 1.00 0.00 H new ATOM 0 HH12 ARG A 39 3.450 7.789 0.769 1.00 0.00 H new ATOM 0 HH21 ARG A 39 3.917 6.397 3.998 1.00 0.00 H new ATOM 0 HH22 ARG A 39 4.587 7.462 2.757 1.00 0.00 H new ATOM 615 N PRO A 40 -2.996 2.068 4.100 1.00 0.00 N ATOM 616 CA PRO A 40 -4.296 1.688 4.679 1.00 0.00 C ATOM 617 C PRO A 40 -5.509 1.827 3.731 1.00 0.00 C ATOM 618 O PRO A 40 -6.553 1.216 3.974 1.00 0.00 O ATOM 619 CB PRO A 40 -4.467 2.558 5.940 1.00 0.00 C ATOM 620 CG PRO A 40 -3.383 3.628 5.836 1.00 0.00 C ATOM 621 CD PRO A 40 -2.286 2.915 5.051 1.00 0.00 C ATOM 0 HA PRO A 40 -4.281 0.621 4.899 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -5.460 3.006 5.978 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -4.350 1.965 6.847 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -3.740 4.518 5.317 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -3.035 3.950 6.818 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -1.639 3.628 4.539 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -1.650 2.323 5.709 1.00 0.00 H new ATOM 629 N SER A 41 -5.382 2.652 2.675 1.00 0.00 N ATOM 630 CA SER A 41 -6.485 3.228 1.892 1.00 0.00 C ATOM 631 C SER A 41 -6.888 2.333 0.702 1.00 0.00 C ATOM 632 O SER A 41 -7.506 2.832 -0.253 1.00 0.00 O ATOM 633 CB SER A 41 -6.098 4.641 1.407 1.00 0.00 C ATOM 634 OG SER A 41 -4.800 5.046 1.795 1.00 0.00 O ATOM 0 H SER A 41 -4.468 2.946 2.332 1.00 0.00 H new ATOM 0 HA SER A 41 -7.356 3.294 2.544 1.00 0.00 H new ATOM 0 HB2 SER A 41 -6.168 4.673 0.320 1.00 0.00 H new ATOM 0 HB3 SER A 41 -6.822 5.358 1.794 1.00 0.00 H new ATOM 0 HG SER A 41 -4.580 5.897 1.361 1.00 0.00 H new ATOM 640 N CYS A 42 -6.538 1.027 0.702 1.00 0.00 N ATOM 641 CA CYS A 42 -6.548 0.176 -0.505 1.00 0.00 C ATOM 642 C CYS A 42 -7.986 0.031 -1.054 1.00 0.00 C ATOM 643 O CYS A 42 -8.782 -0.743 -0.521 1.00 0.00 O ATOM 644 CB CYS A 42 -5.905 -1.193 -0.200 1.00 0.00 C ATOM 645 SG CYS A 42 -5.431 -2.100 -1.713 1.00 0.00 S ATOM 0 H CYS A 42 -6.240 0.534 1.543 1.00 0.00 H new ATOM 0 HA CYS A 42 -5.951 0.653 -1.282 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -5.022 -1.045 0.422 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -6.604 -1.798 0.378 1.00 0.00 H new ATOM 0 HG CYS A 42 -4.499 -1.444 -2.338 1.00 0.00 H new ATOM 650 N ARG A 43 -8.316 0.801 -2.110 1.00 0.00 N ATOM 651 CA ARG A 43 -9.680 1.081 -2.580 1.00 0.00 C ATOM 652 C ARG A 43 -10.326 -0.177 -3.198 1.00 0.00 C ATOM 653 O ARG A 43 -11.451 -0.536 -2.841 1.00 0.00 O ATOM 654 CB ARG A 43 -9.646 2.252 -3.586 1.00 0.00 C ATOM 655 CG ARG A 43 -9.861 1.797 -5.039 1.00 0.00 C ATOM 656 CD ARG A 43 -10.920 2.645 -5.757 1.00 0.00 C ATOM 657 NE ARG A 43 -11.791 1.801 -6.591 1.00 0.00 N ATOM 658 CZ ARG A 43 -12.837 2.224 -7.324 1.00 0.00 C ATOM 659 NH1 ARG A 43 -13.182 3.520 -7.370 1.00 0.00 N ATOM 660 NH2 ARG A 43 -13.552 1.332 -8.026 1.00 0.00 N ATOM 0 H ARG A 43 -7.607 1.262 -2.680 1.00 0.00 H new ATOM 0 HA ARG A 43 -10.298 1.368 -1.729 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -10.416 2.976 -3.319 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -8.687 2.763 -3.509 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -8.918 1.859 -5.582 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -10.166 0.751 -5.050 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -11.521 3.181 -5.023 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -10.431 3.395 -6.378 1.00 0.00 H new ATOM 0 HE ARG A 43 -11.582 0.803 -6.616 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -12.647 4.209 -6.842 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -13.979 3.816 -7.933 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -13.301 0.344 -8.001 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -14.347 1.642 -8.585 1.00 0.00 H new ATOM 674 N ALA A 44 -9.622 -0.837 -4.138 1.00 0.00 N ATOM 675 CA ALA A 44 -9.934 -2.177 -4.654 1.00 0.00 C ATOM 676 C ALA A 44 -10.226 -3.163 -3.502 1.00 0.00 C ATOM 677 O ALA A 44 -9.468 -3.225 -2.532 1.00 0.00 O ATOM 678 CB ALA A 44 -8.771 -2.686 -5.520 1.00 0.00 C ATOM 0 H ALA A 44 -8.791 -0.434 -4.572 1.00 0.00 H new ATOM 0 HA ALA A 44 -10.832 -2.110 -5.268 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -9.008 -3.680 -5.900 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -8.616 -2.005 -6.357 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -7.863 -2.734 -4.918 1.00 0.00 H new ATOM 684 N ARG A 45 -11.337 -3.919 -3.606 1.00 0.00 N ATOM 685 CA ARG A 45 -11.942 -4.708 -2.523 1.00 0.00 C ATOM 686 C ARG A 45 -10.870 -5.513 -1.758 1.00 0.00 C ATOM 687 O ARG A 45 -10.118 -6.278 -2.365 1.00 0.00 O ATOM 688 CB ARG A 45 -13.031 -5.630 -3.111 1.00 0.00 C ATOM 689 CG ARG A 45 -14.338 -4.883 -3.424 1.00 0.00 C ATOM 690 CD ARG A 45 -15.162 -5.600 -4.502 1.00 0.00 C ATOM 691 NE ARG A 45 -15.181 -4.824 -5.752 1.00 0.00 N ATOM 692 CZ ARG A 45 -16.281 -4.414 -6.411 1.00 0.00 C ATOM 693 NH1 ARG A 45 -17.512 -4.720 -5.973 1.00 0.00 N ATOM 694 NH2 ARG A 45 -16.145 -3.684 -7.527 1.00 0.00 N ATOM 0 H ARG A 45 -11.855 -3.997 -4.481 1.00 0.00 H new ATOM 0 HA ARG A 45 -12.406 -4.034 -1.803 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -12.655 -6.093 -4.023 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -13.238 -6.436 -2.407 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -14.931 -4.792 -2.514 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -14.107 -3.871 -3.757 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -14.742 -6.588 -4.689 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -16.182 -5.749 -4.147 1.00 0.00 H new ATOM 0 HE ARG A 45 -14.278 -4.574 -6.156 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -17.628 -5.274 -5.125 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -18.331 -4.399 -6.489 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -15.215 -3.444 -7.869 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -16.972 -3.368 -8.034 1.00 0.00 H new ATOM 708 N HIS A 46 -10.791 -5.325 -0.426 1.00 0.00 N ATOM 709 CA HIS A 46 -9.677 -5.754 0.431 1.00 0.00 C ATOM 710 C HIS A 46 -9.656 -7.288 0.607 1.00 0.00 C ATOM 711 O HIS A 46 -10.713 -7.916 0.697 1.00 0.00 O ATOM 712 CB HIS A 46 -9.739 -5.034 1.801 1.00 0.00 C ATOM 713 CG HIS A 46 -10.333 -3.648 1.735 1.00 0.00 C ATOM 714 ND1 HIS A 46 -11.048 -3.112 2.809 1.00 0.00 N ATOM 715 CD2 HIS A 46 -10.284 -2.720 0.728 1.00 0.00 C ATOM 716 CE1 HIS A 46 -11.393 -1.885 2.410 1.00 0.00 C ATOM 717 NE2 HIS A 46 -10.958 -1.600 1.172 1.00 0.00 N ATOM 0 H HIS A 46 -11.529 -4.853 0.097 1.00 0.00 H new ATOM 0 HA HIS A 46 -8.746 -5.473 -0.062 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -10.327 -5.638 2.492 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -8.732 -4.968 2.212 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -9.807 -2.842 -0.233 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -11.961 -1.196 3.018 1.00 0.00 H new ATOM 0 HE2 HIS A 46 -11.098 -0.728 0.661 1.00 0.00 H new ATOM 725 N ALA A 47 -8.449 -7.880 0.687 1.00 0.00 N ATOM 726 CA ALA A 47 -8.194 -9.221 1.235 1.00 0.00 C ATOM 727 C ALA A 47 -8.242 -9.197 2.780 1.00 0.00 C ATOM 728 O ALA A 47 -7.582 -8.361 3.402 1.00 0.00 O ATOM 729 CB ALA A 47 -6.835 -9.741 0.740 1.00 0.00 C ATOM 0 H ALA A 47 -7.599 -7.421 0.361 1.00 0.00 H new ATOM 0 HA ALA A 47 -8.974 -9.897 0.885 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -6.654 -10.734 1.150 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -6.840 -9.794 -0.349 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -6.046 -9.064 1.067 1.00 0.00 H new ATOM 735 N LEU A 48 -9.046 -10.090 3.389 1.00 0.00 N ATOM 736 CA LEU A 48 -9.515 -10.006 4.779 1.00 0.00 C ATOM 737 C LEU A 48 -8.332 -9.792 5.749 1.00 0.00 C ATOM 738 O LEU A 48 -7.184 -10.083 5.412 1.00 0.00 O ATOM 739 CB LEU A 48 -10.278 -11.293 5.158 1.00 0.00 C ATOM 740 CG LEU A 48 -11.795 -11.276 4.866 1.00 0.00 C ATOM 741 CD1 LEU A 48 -12.374 -12.678 5.115 1.00 0.00 C ATOM 742 CD2 LEU A 48 -12.545 -10.261 5.744 1.00 0.00 C ATOM 0 H LEU A 48 -9.397 -10.917 2.907 1.00 0.00 H new ATOM 0 HA LEU A 48 -10.186 -9.151 4.861 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -9.832 -12.131 4.622 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -10.132 -11.481 6.222 1.00 0.00 H new ATOM 0 HG LEU A 48 -11.927 -10.979 3.826 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -13.445 -12.671 4.910 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -11.883 -13.396 4.458 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -12.205 -12.962 6.154 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -13.608 -10.286 5.502 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -12.406 -10.516 6.795 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -12.154 -9.261 5.559 1.00 0.00 H new ATOM 754 N ARG A 49 -8.621 -9.262 6.956 1.00 0.00 N ATOM 755 CA ARG A 49 -7.676 -9.097 8.068 1.00 0.00 C ATOM 756 C ARG A 49 -7.000 -10.438 8.429 1.00 0.00 C ATOM 757 O ARG A 49 -5.876 -10.460 8.930 1.00 0.00 O ATOM 758 CB ARG A 49 -8.418 -8.497 9.283 1.00 0.00 C ATOM 759 CG ARG A 49 -7.476 -8.167 10.451 1.00 0.00 C ATOM 760 CD ARG A 49 -7.230 -9.393 11.341 1.00 0.00 C ATOM 761 NE ARG A 49 -7.960 -9.275 12.612 1.00 0.00 N ATOM 762 CZ ARG A 49 -7.830 -10.093 13.673 1.00 0.00 C ATOM 763 NH1 ARG A 49 -6.950 -11.107 13.670 1.00 0.00 N ATOM 764 NH2 ARG A 49 -8.592 -9.890 14.757 1.00 0.00 N ATOM 0 H ARG A 49 -9.556 -8.926 7.186 1.00 0.00 H new ATOM 0 HA ARG A 49 -6.884 -8.413 7.764 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -8.938 -7.590 8.974 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -9.178 -9.200 9.623 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -6.525 -7.803 10.061 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -7.904 -7.363 11.049 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -7.546 -10.296 10.818 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -6.163 -9.496 11.538 1.00 0.00 H new ATOM 0 HE ARG A 49 -8.624 -8.505 12.697 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -6.363 -11.270 12.852 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -6.869 -11.714 14.486 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -9.262 -9.121 14.772 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -8.501 -10.504 15.566 1.00 0.00 H new ATOM 778 N GLU A 50 -7.712 -11.562 8.185 1.00 0.00 N ATOM 779 CA GLU A 50 -7.326 -12.919 8.572 1.00 0.00 C ATOM 780 C GLU A 50 -6.102 -13.414 7.783 1.00 0.00 C ATOM 781 O GLU A 50 -5.415 -14.347 8.201 1.00 0.00 O ATOM 782 CB GLU A 50 -8.525 -13.862 8.360 1.00 0.00 C ATOM 783 CG GLU A 50 -8.250 -15.265 8.914 1.00 0.00 C ATOM 784 CD GLU A 50 -8.601 -15.438 10.399 1.00 0.00 C ATOM 785 OE1 GLU A 50 -9.797 -15.315 10.744 1.00 0.00 O ATOM 786 OE2 GLU A 50 -7.649 -15.694 11.169 1.00 0.00 O ATOM 0 H GLU A 50 -8.605 -11.537 7.693 1.00 0.00 H new ATOM 0 HA GLU A 50 -7.042 -12.911 9.624 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -9.406 -13.445 8.847 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -8.751 -13.929 7.296 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -8.818 -15.991 8.332 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -7.195 -15.498 8.773 1.00 0.00 H new ATOM 793 N ASN A 51 -5.820 -12.766 6.632 1.00 0.00 N ATOM 794 CA ASN A 51 -4.650 -12.970 5.767 1.00 0.00 C ATOM 795 C ASN A 51 -3.696 -11.755 5.818 1.00 0.00 C ATOM 796 O ASN A 51 -2.554 -11.850 5.359 1.00 0.00 O ATOM 797 CB ASN A 51 -5.113 -13.213 4.316 1.00 0.00 C ATOM 798 CG ASN A 51 -5.952 -14.491 4.138 1.00 0.00 C ATOM 799 OD1 ASN A 51 -5.682 -15.526 4.742 1.00 0.00 O ATOM 800 ND2 ASN A 51 -6.994 -14.393 3.301 1.00 0.00 N ATOM 0 H ASN A 51 -6.442 -12.046 6.265 1.00 0.00 H new ATOM 0 HA ASN A 51 -4.105 -13.842 6.129 1.00 0.00 H new ATOM 0 HB2 ASN A 51 -5.698 -12.356 3.983 1.00 0.00 H new ATOM 0 HB3 ASN A 51 -4.237 -13.272 3.670 1.00 0.00 H new ATOM 0 HD21 ASN A 51 -7.600 -15.198 3.145 1.00 0.00 H new ATOM 0 HD22 ASN A 51 -7.181 -13.513 2.820 1.00 0.00 H new ATOM 807 N VAL A 52 -4.164 -10.613 6.356 1.00 0.00 N ATOM 808 CA VAL A 52 -3.474 -9.313 6.340 1.00 0.00 C ATOM 809 C VAL A 52 -2.754 -9.081 7.686 1.00 0.00 C ATOM 810 O VAL A 52 -3.295 -9.412 8.744 1.00 0.00 O ATOM 811 CB VAL A 52 -4.488 -8.178 6.039 1.00 0.00 C ATOM 812 CG1 VAL A 52 -4.589 -7.171 7.200 1.00 0.00 C ATOM 813 CG2 VAL A 52 -4.129 -7.391 4.765 1.00 0.00 C ATOM 0 H VAL A 52 -5.066 -10.571 6.831 1.00 0.00 H new ATOM 0 HA VAL A 52 -2.722 -9.311 5.551 1.00 0.00 H new ATOM 0 HB VAL A 52 -5.444 -8.682 5.899 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -5.310 -6.394 6.946 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -4.915 -7.688 8.103 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -3.613 -6.718 7.374 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -4.870 -6.609 4.600 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -3.144 -6.939 4.882 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -4.119 -8.067 3.910 1.00 0.00 H new ATOM 823 N SER A 53 -1.536 -8.504 7.650 1.00 0.00 N ATOM 824 CA SER A 53 -0.768 -8.068 8.826 1.00 0.00 C ATOM 825 C SER A 53 -0.106 -6.691 8.599 1.00 0.00 C ATOM 826 O SER A 53 0.113 -6.290 7.456 1.00 0.00 O ATOM 827 CB SER A 53 0.289 -9.128 9.188 1.00 0.00 C ATOM 828 OG SER A 53 1.505 -8.900 8.502 1.00 0.00 O ATOM 0 H SER A 53 -1.048 -8.325 6.773 1.00 0.00 H new ATOM 0 HA SER A 53 -1.462 -7.959 9.659 1.00 0.00 H new ATOM 0 HB2 SER A 53 0.468 -9.113 10.263 1.00 0.00 H new ATOM 0 HB3 SER A 53 -0.089 -10.120 8.941 1.00 0.00 H new ATOM 0 HG SER A 53 2.156 -9.588 8.753 1.00 0.00 H new ATOM 834 N PHE A 54 0.182 -5.972 9.704 1.00 0.00 N ATOM 835 CA PHE A 54 0.425 -4.521 9.745 1.00 0.00 C ATOM 836 C PHE A 54 1.853 -4.179 10.231 1.00 0.00 C ATOM 837 O PHE A 54 2.314 -4.673 11.261 1.00 0.00 O ATOM 838 CB PHE A 54 -0.623 -3.849 10.659 1.00 0.00 C ATOM 839 CG PHE A 54 -2.072 -4.168 10.315 1.00 0.00 C ATOM 840 CD1 PHE A 54 -2.709 -5.291 10.894 1.00 0.00 C ATOM 841 CD2 PHE A 54 -2.775 -3.365 9.389 1.00 0.00 C ATOM 842 CE1 PHE A 54 -4.005 -5.662 10.477 1.00 0.00 C ATOM 843 CE2 PHE A 54 -4.066 -3.746 8.962 1.00 0.00 C ATOM 844 CZ PHE A 54 -4.674 -4.901 9.495 1.00 0.00 C ATOM 0 H PHE A 54 0.254 -6.405 10.625 1.00 0.00 H new ATOM 0 HA PHE A 54 0.333 -4.139 8.728 1.00 0.00 H new ATOM 0 HB2 PHE A 54 -0.434 -4.153 11.689 1.00 0.00 H new ATOM 0 HB3 PHE A 54 -0.483 -2.769 10.614 1.00 0.00 H new ATOM 0 HD1 PHE A 54 -2.203 -5.865 11.656 1.00 0.00 H new ATOM 0 HD2 PHE A 54 -2.325 -2.460 9.008 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -4.485 -6.528 10.909 1.00 0.00 H new ATOM 0 HE2 PHE A 54 -4.588 -3.152 8.226 1.00 0.00 H new ATOM 0 HZ PHE A 54 -5.652 -5.203 9.152 1.00 0.00 H new ATOM 854 N TYR A 55 2.560 -3.325 9.466 1.00 0.00 N ATOM 855 CA TYR A 55 3.889 -2.755 9.707 1.00 0.00 C ATOM 856 C TYR A 55 3.813 -1.254 10.079 1.00 0.00 C ATOM 857 O TYR A 55 2.741 -0.652 10.107 1.00 0.00 O ATOM 858 CB TYR A 55 4.760 -2.911 8.438 1.00 0.00 C ATOM 859 CG TYR A 55 4.678 -4.281 7.778 1.00 0.00 C ATOM 860 CD1 TYR A 55 3.596 -4.633 6.941 1.00 0.00 C ATOM 861 CD2 TYR A 55 5.697 -5.235 8.036 1.00 0.00 C ATOM 862 CE1 TYR A 55 3.510 -5.929 6.394 1.00 0.00 C ATOM 863 CE2 TYR A 55 5.587 -6.545 7.524 1.00 0.00 C ATOM 864 CZ TYR A 55 4.499 -6.891 6.694 1.00 0.00 C ATOM 865 OH TYR A 55 4.408 -8.154 6.184 1.00 0.00 O ATOM 0 H TYR A 55 2.175 -2.989 8.583 1.00 0.00 H new ATOM 0 HA TYR A 55 4.331 -3.295 10.545 1.00 0.00 H new ATOM 0 HB2 TYR A 55 4.461 -2.154 7.713 1.00 0.00 H new ATOM 0 HB3 TYR A 55 5.799 -2.710 8.699 1.00 0.00 H new ATOM 0 HD1 TYR A 55 2.830 -3.905 6.719 1.00 0.00 H new ATOM 0 HD2 TYR A 55 6.558 -4.957 8.625 1.00 0.00 H new ATOM 0 HE1 TYR A 55 2.687 -6.187 5.744 1.00 0.00 H new ATOM 0 HE2 TYR A 55 6.336 -7.284 7.767 1.00 0.00 H new ATOM 0 HH TYR A 55 4.679 -8.803 6.867 1.00 0.00 H new ATOM 875 N ALA A 56 5.004 -0.659 10.332 1.00 0.00 N ATOM 876 CA ALA A 56 5.255 0.787 10.369 1.00 0.00 C ATOM 877 C ALA A 56 5.331 1.379 8.945 1.00 0.00 C ATOM 878 O ALA A 56 4.752 2.439 8.686 1.00 0.00 O ATOM 879 CB ALA A 56 6.554 1.070 11.141 1.00 0.00 C ATOM 0 H ALA A 56 5.845 -1.203 10.523 1.00 0.00 H new ATOM 0 HA ALA A 56 4.422 1.268 10.882 1.00 0.00 H new ATOM 0 HB1 ALA A 56 6.736 2.144 11.166 1.00 0.00 H new ATOM 0 HB2 ALA A 56 6.461 0.694 12.160 1.00 0.00 H new ATOM 0 HB3 ALA A 56 7.388 0.572 10.645 1.00 0.00 H new ATOM 885 N ASN A 57 6.055 0.713 8.022 1.00 0.00 N ATOM 886 CA ASN A 57 6.353 1.205 6.667 1.00 0.00 C ATOM 887 C ASN A 57 6.618 0.043 5.686 1.00 0.00 C ATOM 888 O ASN A 57 6.644 -1.121 6.089 1.00 0.00 O ATOM 889 CB ASN A 57 7.578 2.143 6.716 1.00 0.00 C ATOM 890 CG ASN A 57 8.809 1.502 7.366 1.00 0.00 C ATOM 891 OD1 ASN A 57 9.570 0.794 6.709 1.00 0.00 O ATOM 892 ND2 ASN A 57 9.015 1.754 8.662 1.00 0.00 N ATOM 0 H ASN A 57 6.458 -0.206 8.206 1.00 0.00 H new ATOM 0 HA ASN A 57 5.482 1.752 6.305 1.00 0.00 H new ATOM 0 HB2 ASN A 57 7.831 2.452 5.702 1.00 0.00 H new ATOM 0 HB3 ASN A 57 7.314 3.045 7.267 1.00 0.00 H new ATOM 0 HD21 ASN A 57 9.824 1.354 9.137 1.00 0.00 H new ATOM 0 HD22 ASN A 57 8.363 2.346 9.176 1.00 0.00 H new ATOM 899 N ALA A 58 6.833 0.371 4.395 1.00 0.00 N ATOM 900 CA ALA A 58 6.990 -0.576 3.283 1.00 0.00 C ATOM 901 C ALA A 58 8.405 -1.198 3.257 1.00 0.00 C ATOM 902 O ALA A 58 8.688 -2.037 2.399 1.00 0.00 O ATOM 903 CB ALA A 58 6.693 0.139 1.953 1.00 0.00 C ATOM 0 H ALA A 58 6.904 1.342 4.092 1.00 0.00 H new ATOM 0 HA ALA A 58 6.280 -1.391 3.426 1.00 0.00 H new ATOM 0 HB1 ALA A 58 6.810 -0.564 1.128 1.00 0.00 H new ATOM 0 HB2 ALA A 58 5.671 0.519 1.964 1.00 0.00 H new ATOM 0 HB3 ALA A 58 7.387 0.969 1.823 1.00 0.00 H new ATOM 909 N SER A 59 9.292 -0.777 4.177 1.00 0.00 N ATOM 910 CA SER A 59 10.619 -1.365 4.429 1.00 0.00 C ATOM 911 C SER A 59 10.551 -2.605 5.344 1.00 0.00 C ATOM 912 O SER A 59 11.272 -3.581 5.121 1.00 0.00 O ATOM 913 CB SER A 59 11.566 -0.297 5.013 1.00 0.00 C ATOM 914 OG SER A 59 11.556 0.888 4.241 1.00 0.00 O ATOM 0 H SER A 59 9.095 0.014 4.790 1.00 0.00 H new ATOM 0 HA SER A 59 11.014 -1.709 3.473 1.00 0.00 H new ATOM 0 HB2 SER A 59 11.269 -0.067 6.036 1.00 0.00 H new ATOM 0 HB3 SER A 59 12.580 -0.694 5.057 1.00 0.00 H new ATOM 0 HG SER A 59 12.165 1.544 4.640 1.00 0.00 H new ATOM 920 N GLU A 60 9.699 -2.557 6.383 1.00 0.00 N ATOM 921 CA GLU A 60 9.353 -3.694 7.255 1.00 0.00 C ATOM 922 C GLU A 60 8.662 -4.798 6.424 1.00 0.00 C ATOM 923 O GLU A 60 8.926 -5.989 6.584 1.00 0.00 O ATOM 924 CB GLU A 60 8.448 -3.223 8.413 1.00 0.00 C ATOM 925 CG GLU A 60 8.881 -3.789 9.779 1.00 0.00 C ATOM 926 CD GLU A 60 8.590 -2.862 10.965 1.00 0.00 C ATOM 927 OE1 GLU A 60 9.454 -1.993 11.217 1.00 0.00 O ATOM 928 OE2 GLU A 60 7.523 -3.022 11.598 1.00 0.00 O ATOM 0 H GLU A 60 9.217 -1.698 6.648 1.00 0.00 H new ATOM 0 HA GLU A 60 10.264 -4.107 7.687 1.00 0.00 H new ATOM 0 HB2 GLU A 60 8.459 -2.134 8.456 1.00 0.00 H new ATOM 0 HB3 GLU A 60 7.420 -3.524 8.210 1.00 0.00 H new ATOM 0 HG2 GLU A 60 8.374 -4.740 9.943 1.00 0.00 H new ATOM 0 HG3 GLU A 60 9.950 -3.999 9.750 1.00 0.00 H new ATOM 935 N ALA A 61 7.770 -4.360 5.500 1.00 0.00 N ATOM 936 CA ALA A 61 7.019 -5.227 4.583 1.00 0.00 C ATOM 937 C ALA A 61 7.900 -5.687 3.402 1.00 0.00 C ATOM 938 O ALA A 61 7.666 -6.756 2.834 1.00 0.00 O ATOM 939 CB ALA A 61 5.766 -4.492 4.082 1.00 0.00 C ATOM 0 H ALA A 61 7.555 -3.371 5.376 1.00 0.00 H new ATOM 0 HA ALA A 61 6.710 -6.121 5.124 1.00 0.00 H new ATOM 0 HB1 ALA A 61 5.212 -5.139 3.402 1.00 0.00 H new ATOM 0 HB2 ALA A 61 5.134 -4.231 4.931 1.00 0.00 H new ATOM 0 HB3 ALA A 61 6.062 -3.584 3.558 1.00 0.00 H new ATOM 945 N LEU A 62 8.932 -4.895 3.059 1.00 0.00 N ATOM 946 CA LEU A 62 10.094 -5.320 2.255 1.00 0.00 C ATOM 947 C LEU A 62 10.935 -6.356 3.029 1.00 0.00 C ATOM 948 O LEU A 62 11.438 -7.319 2.449 1.00 0.00 O ATOM 949 CB LEU A 62 10.960 -4.094 1.899 1.00 0.00 C ATOM 950 CG LEU A 62 10.920 -3.660 0.417 1.00 0.00 C ATOM 951 CD1 LEU A 62 11.763 -2.387 0.239 1.00 0.00 C ATOM 952 CD2 LEU A 62 11.454 -4.750 -0.527 1.00 0.00 C ATOM 0 H LEU A 62 8.983 -3.916 3.340 1.00 0.00 H new ATOM 0 HA LEU A 62 9.735 -5.783 1.336 1.00 0.00 H new ATOM 0 HB2 LEU A 62 10.640 -3.253 2.515 1.00 0.00 H new ATOM 0 HB3 LEU A 62 11.994 -4.310 2.168 1.00 0.00 H new ATOM 0 HG LEU A 62 9.877 -3.477 0.157 1.00 0.00 H new ATOM 0 HD11 LEU A 62 11.738 -2.077 -0.806 1.00 0.00 H new ATOM 0 HD12 LEU A 62 11.357 -1.591 0.864 1.00 0.00 H new ATOM 0 HD13 LEU A 62 12.793 -2.589 0.533 1.00 0.00 H new ATOM 0 HD21 LEU A 62 11.405 -4.396 -1.557 1.00 0.00 H new ATOM 0 HD22 LEU A 62 12.489 -4.978 -0.271 1.00 0.00 H new ATOM 0 HD23 LEU A 62 10.848 -5.650 -0.423 1.00 0.00 H new ATOM 964 N ALA A 63 11.070 -6.154 4.358 1.00 0.00 N ATOM 965 CA ALA A 63 11.666 -7.094 5.316 1.00 0.00 C ATOM 966 C ALA A 63 10.875 -8.419 5.374 1.00 0.00 C ATOM 967 O ALA A 63 11.427 -9.455 5.751 1.00 0.00 O ATOM 968 CB ALA A 63 11.735 -6.450 6.711 1.00 0.00 C ATOM 0 H ALA A 63 10.752 -5.294 4.805 1.00 0.00 H new ATOM 0 HA ALA A 63 12.676 -7.326 4.978 1.00 0.00 H new ATOM 0 HB1 ALA A 63 12.178 -7.154 7.415 1.00 0.00 H new ATOM 0 HB2 ALA A 63 12.346 -5.549 6.666 1.00 0.00 H new ATOM 0 HB3 ALA A 63 10.729 -6.190 7.042 1.00 0.00 H new ATOM 974 N ALA A 64 9.577 -8.381 5.016 1.00 0.00 N ATOM 975 CA ALA A 64 8.716 -9.555 4.803 1.00 0.00 C ATOM 976 C ALA A 64 8.931 -10.175 3.404 1.00 0.00 C ATOM 977 O ALA A 64 8.539 -11.317 3.161 1.00 0.00 O ATOM 978 CB ALA A 64 7.243 -9.160 4.994 1.00 0.00 C ATOM 0 H ALA A 64 9.085 -7.501 4.863 1.00 0.00 H new ATOM 0 HA ALA A 64 8.987 -10.312 5.539 1.00 0.00 H new ATOM 0 HB1 ALA A 64 6.609 -10.032 4.835 1.00 0.00 H new ATOM 0 HB2 ALA A 64 7.096 -8.783 6.006 1.00 0.00 H new ATOM 0 HB3 ALA A 64 6.978 -8.384 4.276 1.00 0.00 H new ATOM 984 N GLY A 65 9.574 -9.416 2.494 1.00 0.00 N ATOM 985 CA GLY A 65 9.860 -9.800 1.106 1.00 0.00 C ATOM 986 C GLY A 65 8.600 -9.749 0.216 1.00 0.00 C ATOM 987 O GLY A 65 8.301 -10.715 -0.490 1.00 0.00 O ATOM 0 H GLY A 65 9.920 -8.483 2.719 1.00 0.00 H new ATOM 0 HA2 GLY A 65 10.620 -9.135 0.696 1.00 0.00 H new ATOM 0 HA3 GLY A 65 10.275 -10.808 1.088 1.00 0.00 H new ATOM 991 N PHE A 66 7.852 -8.629 0.261 1.00 0.00 N ATOM 992 CA PHE A 66 6.631 -8.389 -0.521 1.00 0.00 C ATOM 993 C PHE A 66 6.858 -7.284 -1.575 1.00 0.00 C ATOM 994 O PHE A 66 7.809 -6.505 -1.463 1.00 0.00 O ATOM 995 CB PHE A 66 5.469 -8.000 0.416 1.00 0.00 C ATOM 996 CG PHE A 66 4.982 -9.101 1.350 1.00 0.00 C ATOM 997 CD1 PHE A 66 5.358 -10.447 1.125 1.00 0.00 C ATOM 998 CD2 PHE A 66 4.130 -8.785 2.434 1.00 0.00 C ATOM 999 CE1 PHE A 66 4.924 -11.462 2.005 1.00 0.00 C ATOM 1000 CE2 PHE A 66 3.689 -9.805 3.309 1.00 0.00 C ATOM 1001 CZ PHE A 66 4.104 -11.138 3.107 1.00 0.00 C ATOM 0 H PHE A 66 8.092 -7.842 0.864 1.00 0.00 H new ATOM 0 HA PHE A 66 6.374 -9.310 -1.044 1.00 0.00 H new ATOM 0 HB2 PHE A 66 5.782 -7.148 1.019 1.00 0.00 H new ATOM 0 HB3 PHE A 66 4.629 -7.667 -0.194 1.00 0.00 H new ATOM 0 HD1 PHE A 66 5.979 -10.698 0.278 1.00 0.00 H new ATOM 0 HD2 PHE A 66 3.816 -7.764 2.594 1.00 0.00 H new ATOM 0 HE1 PHE A 66 5.220 -12.487 1.835 1.00 0.00 H new ATOM 0 HE2 PHE A 66 3.034 -9.563 4.133 1.00 0.00 H new ATOM 0 HZ PHE A 66 3.794 -11.910 3.795 1.00 0.00 H new ATOM 1011 N ARG A 67 5.979 -7.207 -2.593 1.00 0.00 N ATOM 1012 CA ARG A 67 6.073 -6.287 -3.735 1.00 0.00 C ATOM 1013 C ARG A 67 4.957 -5.209 -3.690 1.00 0.00 C ATOM 1014 O ARG A 67 3.900 -5.458 -3.108 1.00 0.00 O ATOM 1015 CB ARG A 67 5.989 -7.094 -5.050 1.00 0.00 C ATOM 1016 CG ARG A 67 6.482 -8.534 -4.882 1.00 0.00 C ATOM 1017 CD ARG A 67 5.397 -9.594 -5.107 1.00 0.00 C ATOM 1018 NE ARG A 67 5.814 -10.499 -6.189 1.00 0.00 N ATOM 1019 CZ ARG A 67 6.285 -11.749 -6.047 1.00 0.00 C ATOM 1020 NH1 ARG A 67 6.427 -12.310 -4.836 1.00 0.00 N ATOM 1021 NH2 ARG A 67 6.617 -12.444 -7.145 1.00 0.00 N ATOM 0 H ARG A 67 5.156 -7.807 -2.641 1.00 0.00 H new ATOM 0 HA ARG A 67 7.030 -5.768 -3.684 1.00 0.00 H new ATOM 0 HB2 ARG A 67 4.957 -7.104 -5.402 1.00 0.00 H new ATOM 0 HB3 ARG A 67 6.582 -6.597 -5.817 1.00 0.00 H new ATOM 0 HG2 ARG A 67 7.299 -8.711 -5.581 1.00 0.00 H new ATOM 0 HG3 ARG A 67 6.889 -8.653 -3.878 1.00 0.00 H new ATOM 0 HD2 ARG A 67 5.229 -10.159 -4.190 1.00 0.00 H new ATOM 0 HD3 ARG A 67 4.452 -9.114 -5.363 1.00 0.00 H new ATOM 0 HE ARG A 67 5.738 -10.142 -7.141 1.00 0.00 H new ATOM 0 HH11 ARG A 67 6.175 -11.785 -3.998 1.00 0.00 H new ATOM 0 HH12 ARG A 67 6.787 -13.261 -4.753 1.00 0.00 H new ATOM 0 HH21 ARG A 67 6.510 -12.022 -8.067 1.00 0.00 H new ATOM 0 HH22 ARG A 67 6.976 -13.395 -7.058 1.00 0.00 H new ATOM 1035 N PRO A 68 5.177 -3.998 -4.255 1.00 0.00 N ATOM 1036 CA PRO A 68 4.333 -2.803 -4.080 1.00 0.00 C ATOM 1037 C PRO A 68 3.048 -2.768 -4.942 1.00 0.00 C ATOM 1038 O PRO A 68 3.114 -2.657 -6.166 1.00 0.00 O ATOM 1039 CB PRO A 68 5.249 -1.601 -4.374 1.00 0.00 C ATOM 1040 CG PRO A 68 6.632 -2.185 -4.666 1.00 0.00 C ATOM 1041 CD PRO A 68 6.323 -3.616 -5.085 1.00 0.00 C ATOM 0 HA PRO A 68 3.937 -2.794 -3.064 1.00 0.00 H new ATOM 0 HB2 PRO A 68 4.880 -1.028 -5.225 1.00 0.00 H new ATOM 0 HB3 PRO A 68 5.285 -0.921 -3.523 1.00 0.00 H new ATOM 0 HG2 PRO A 68 7.143 -1.635 -5.457 1.00 0.00 H new ATOM 0 HG3 PRO A 68 7.277 -2.153 -3.788 1.00 0.00 H new ATOM 0 HD2 PRO A 68 6.083 -3.676 -6.146 1.00 0.00 H new ATOM 0 HD3 PRO A 68 7.175 -4.273 -4.913 1.00 0.00 H new ATOM 1049 N CYS A 69 1.877 -2.850 -4.281 1.00 0.00 N ATOM 1050 CA CYS A 69 0.527 -2.892 -4.860 1.00 0.00 C ATOM 1051 C CYS A 69 0.381 -1.865 -6.003 1.00 0.00 C ATOM 1052 O CYS A 69 1.069 -0.843 -6.014 1.00 0.00 O ATOM 1053 CB CYS A 69 -0.498 -2.669 -3.722 1.00 0.00 C ATOM 1054 SG CYS A 69 -2.214 -2.455 -4.300 1.00 0.00 S ATOM 0 H CYS A 69 1.851 -2.891 -3.262 1.00 0.00 H new ATOM 0 HA CYS A 69 0.339 -3.866 -5.312 1.00 0.00 H new ATOM 0 HB2 CYS A 69 -0.459 -3.518 -3.040 1.00 0.00 H new ATOM 0 HB3 CYS A 69 -0.205 -1.788 -3.151 1.00 0.00 H new ATOM 0 HG CYS A 69 -3.028 -2.557 -3.291 1.00 0.00 H new ATOM 1059 N LYS A 70 -0.534 -2.134 -6.954 1.00 0.00 N ATOM 1060 CA LYS A 70 -0.724 -1.417 -8.228 1.00 0.00 C ATOM 1061 C LYS A 70 -1.589 -0.153 -8.006 1.00 0.00 C ATOM 1062 O LYS A 70 -2.001 0.515 -8.957 1.00 0.00 O ATOM 1063 CB LYS A 70 -1.315 -2.406 -9.259 1.00 0.00 C ATOM 1064 CG LYS A 70 -2.364 -1.847 -10.232 1.00 0.00 C ATOM 1065 CD LYS A 70 -2.798 -2.884 -11.278 1.00 0.00 C ATOM 1066 CE LYS A 70 -4.157 -2.491 -11.877 1.00 0.00 C ATOM 1067 NZ LYS A 70 -5.280 -2.955 -11.044 1.00 0.00 N ATOM 0 H LYS A 70 -1.198 -2.901 -6.847 1.00 0.00 H new ATOM 0 HA LYS A 70 0.224 -1.056 -8.626 1.00 0.00 H new ATOM 0 HB2 LYS A 70 -0.493 -2.817 -9.845 1.00 0.00 H new ATOM 0 HB3 LYS A 70 -1.765 -3.236 -8.714 1.00 0.00 H new ATOM 0 HG2 LYS A 70 -3.236 -1.514 -9.670 1.00 0.00 H new ATOM 0 HG3 LYS A 70 -1.957 -0.972 -10.738 1.00 0.00 H new ATOM 0 HD2 LYS A 70 -2.049 -2.951 -12.067 1.00 0.00 H new ATOM 0 HD3 LYS A 70 -2.866 -3.870 -10.818 1.00 0.00 H new ATOM 0 HE2 LYS A 70 -4.207 -1.407 -11.983 1.00 0.00 H new ATOM 0 HE3 LYS A 70 -4.248 -2.914 -12.878 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 -6.179 -2.670 -11.483 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 -5.248 -3.991 -10.964 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 -5.208 -2.532 -10.097 1.00 0.00 H new ATOM 1081 N ARG A 71 -1.853 0.189 -6.729 1.00 0.00 N ATOM 1082 CA ARG A 71 -2.914 1.105 -6.275 1.00 0.00 C ATOM 1083 C ARG A 71 -2.385 2.084 -5.206 1.00 0.00 C ATOM 1084 O ARG A 71 -2.578 3.296 -5.317 1.00 0.00 O ATOM 1085 CB ARG A 71 -4.087 0.256 -5.734 1.00 0.00 C ATOM 1086 CG ARG A 71 -5.465 0.789 -6.147 1.00 0.00 C ATOM 1087 CD ARG A 71 -5.685 0.669 -7.662 1.00 0.00 C ATOM 1088 NE ARG A 71 -7.035 0.170 -7.962 1.00 0.00 N ATOM 1089 CZ ARG A 71 -7.700 0.345 -9.119 1.00 0.00 C ATOM 1090 NH1 ARG A 71 -7.145 1.001 -10.150 1.00 0.00 N ATOM 1091 NH2 ARG A 71 -8.941 -0.147 -9.246 1.00 0.00 N ATOM 0 H ARG A 71 -1.307 -0.184 -5.952 1.00 0.00 H new ATOM 0 HA ARG A 71 -3.260 1.715 -7.110 1.00 0.00 H new ATOM 0 HB2 ARG A 71 -3.980 -0.768 -6.091 1.00 0.00 H new ATOM 0 HB3 ARG A 71 -4.030 0.222 -4.646 1.00 0.00 H new ATOM 0 HG2 ARG A 71 -6.243 0.236 -5.621 1.00 0.00 H new ATOM 0 HG3 ARG A 71 -5.557 1.833 -5.847 1.00 0.00 H new ATOM 0 HD2 ARG A 71 -5.541 1.642 -8.132 1.00 0.00 H new ATOM 0 HD3 ARG A 71 -4.942 -0.005 -8.089 1.00 0.00 H new ATOM 0 HE ARG A 71 -7.510 -0.356 -7.228 1.00 0.00 H new ATOM 0 HH11 ARG A 71 -6.201 1.378 -10.066 1.00 0.00 H new ATOM 0 HH12 ARG A 71 -7.667 1.122 -11.018 1.00 0.00 H new ATOM 0 HH21 ARG A 71 -9.373 -0.649 -8.470 1.00 0.00 H new ATOM 0 HH22 ARG A 71 -9.453 -0.020 -10.119 1.00 0.00 H new ATOM 1105 N CYS A 72 -1.727 1.548 -4.156 1.00 0.00 N ATOM 1106 CA CYS A 72 -1.333 2.260 -2.932 1.00 0.00 C ATOM 1107 C CYS A 72 0.172 2.599 -2.945 1.00 0.00 C ATOM 1108 O CYS A 72 0.547 3.772 -2.933 1.00 0.00 O ATOM 1109 CB CYS A 72 -1.720 1.416 -1.698 1.00 0.00 C ATOM 1110 SG CYS A 72 -3.328 0.603 -1.934 1.00 0.00 S ATOM 0 H CYS A 72 -1.447 0.567 -4.142 1.00 0.00 H new ATOM 0 HA CYS A 72 -1.867 3.209 -2.883 1.00 0.00 H new ATOM 0 HB2 CYS A 72 -0.953 0.664 -1.514 1.00 0.00 H new ATOM 0 HB3 CYS A 72 -1.759 2.054 -0.815 1.00 0.00 H new ATOM 0 HG CYS A 72 -4.203 1.479 -2.329 1.00 0.00 H new ATOM 1115 N GLN A 73 1.032 1.562 -2.976 1.00 0.00 N ATOM 1116 CA GLN A 73 2.494 1.672 -3.067 1.00 0.00 C ATOM 1117 C GLN A 73 2.909 2.114 -4.496 1.00 0.00 C ATOM 1118 O GLN A 73 2.479 1.477 -5.459 1.00 0.00 O ATOM 1119 CB GLN A 73 3.090 0.294 -2.711 1.00 0.00 C ATOM 1120 CG GLN A 73 4.061 0.315 -1.516 1.00 0.00 C ATOM 1121 CD GLN A 73 3.662 1.267 -0.378 1.00 0.00 C ATOM 1122 OE1 GLN A 73 2.506 1.264 0.037 1.00 0.00 O ATOM 1123 NE2 GLN A 73 4.591 2.083 0.133 1.00 0.00 N ATOM 0 H GLN A 73 0.713 0.594 -2.937 1.00 0.00 H new ATOM 0 HA GLN A 73 2.871 2.425 -2.375 1.00 0.00 H new ATOM 0 HB2 GLN A 73 2.275 -0.396 -2.490 1.00 0.00 H new ATOM 0 HB3 GLN A 73 3.613 -0.099 -3.583 1.00 0.00 H new ATOM 0 HG2 GLN A 73 4.142 -0.695 -1.114 1.00 0.00 H new ATOM 0 HG3 GLN A 73 5.051 0.596 -1.875 1.00 0.00 H new ATOM 0 HE21 GLN A 73 5.543 2.063 -0.232 1.00 0.00 H new ATOM 0 HE22 GLN A 73 4.347 2.725 0.887 1.00 0.00 H new