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 -86:sc= -0.172 USER MOD Set 1.2: A 42 CYS SG : rot 133:sc= 0.632 USER MOD Set 1.3: A 69 CYS SG : rot -129:sc= 0.807 USER MOD Set 1.4: A 72 CYS SG : rot 155:sc= -0.611 USER MOD Single : A 11 GLN : amide:sc= -0.307 X(o=-0.31,f=0) USER MOD Single : A 14 GLN : amide:sc= -0.739 K(o=-0.74,f=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 22 ASN : amide:sc= -0.843 X(o=-0.84,f=-0.56) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= -0.0426 USER MOD Single : A 46 HIS : no HD1:sc= -1.43 X(o=-1.4,f=-1.7) USER MOD Single : A 51 ASN : amide:sc= 0 X(o=0,f=-0.13) USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 55 TYR OH : rot 53:sc= 0.359 USER MOD Single : A 57 ASN : amide:sc= -0.605 K(o=-0.6,f=-5.9!) 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= -6.16! C(o=-6.2!,f=-5.6!) USER MOD ----------------------------------------------------------------- ATOM 131 N ASP A 9 -8.423 -2.593 13.196 1.00 0.00 N ATOM 132 CA ASP A 9 -8.264 -3.030 11.802 1.00 0.00 C ATOM 133 C ASP A 9 -9.181 -2.229 10.853 1.00 0.00 C ATOM 134 O ASP A 9 -8.944 -2.189 9.644 1.00 0.00 O ATOM 135 CB ASP A 9 -8.540 -4.545 11.700 1.00 0.00 C ATOM 136 CG ASP A 9 -9.747 -4.993 12.534 1.00 0.00 C ATOM 137 OD1 ASP A 9 -10.805 -4.335 12.420 1.00 0.00 O ATOM 138 OD2 ASP A 9 -9.592 -5.989 13.277 1.00 0.00 O ATOM 0 HA ASP A 9 -7.238 -2.837 11.490 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -8.709 -4.808 10.656 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -7.656 -5.092 12.027 1.00 0.00 H new ATOM 143 N ASP A 10 -10.217 -1.572 11.409 1.00 0.00 N ATOM 144 CA ASP A 10 -11.050 -0.561 10.739 1.00 0.00 C ATOM 145 C ASP A 10 -10.182 0.484 10.005 1.00 0.00 C ATOM 146 O ASP A 10 -10.098 0.467 8.776 1.00 0.00 O ATOM 147 CB ASP A 10 -11.977 0.101 11.784 1.00 0.00 C ATOM 148 CG ASP A 10 -13.059 -0.844 12.319 1.00 0.00 C ATOM 149 OD1 ASP A 10 -13.407 -1.792 11.581 1.00 0.00 O ATOM 150 OD2 ASP A 10 -13.517 -0.609 13.459 1.00 0.00 O ATOM 0 H ASP A 10 -10.506 -1.739 12.373 1.00 0.00 H new ATOM 0 HA ASP A 10 -11.663 -1.045 9.979 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -11.374 0.461 12.618 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -12.454 0.972 11.336 1.00 0.00 H new ATOM 155 N GLN A 11 -9.525 1.380 10.766 1.00 0.00 N ATOM 156 CA GLN A 11 -8.792 2.563 10.287 1.00 0.00 C ATOM 157 C GLN A 11 -7.420 2.171 9.717 1.00 0.00 C ATOM 158 O GLN A 11 -6.841 2.911 8.918 1.00 0.00 O ATOM 159 CB GLN A 11 -8.661 3.573 11.449 1.00 0.00 C ATOM 160 CG GLN A 11 -7.478 3.279 12.389 1.00 0.00 C ATOM 161 CD GLN A 11 -6.985 4.488 13.198 1.00 0.00 C ATOM 162 OE1 GLN A 11 -5.857 4.476 13.688 1.00 0.00 O ATOM 163 NE2 GLN A 11 -7.809 5.528 13.358 1.00 0.00 N ATOM 0 H GLN A 11 -9.491 1.292 11.782 1.00 0.00 H new ATOM 0 HA GLN A 11 -9.345 3.030 9.472 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -8.547 4.576 11.037 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -9.584 3.570 12.028 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -7.770 2.490 13.082 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -6.648 2.893 11.797 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -8.739 5.511 12.940 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -7.508 6.339 13.898 1.00 0.00 H new ATOM 172 N ARG A 12 -6.915 0.977 10.087 1.00 0.00 N ATOM 173 CA ARG A 12 -5.906 0.229 9.322 1.00 0.00 C ATOM 174 C ARG A 12 -6.259 0.287 7.810 1.00 0.00 C ATOM 175 O ARG A 12 -5.491 0.763 6.979 1.00 0.00 O ATOM 176 CB ARG A 12 -5.877 -1.231 9.805 1.00 0.00 C ATOM 177 CG ARG A 12 -4.819 -1.522 10.879 1.00 0.00 C ATOM 178 CD ARG A 12 -4.776 -0.438 11.961 1.00 0.00 C ATOM 179 NE ARG A 12 -3.420 -0.299 12.517 1.00 0.00 N ATOM 180 CZ ARG A 12 -2.787 -1.202 13.288 1.00 0.00 C ATOM 181 NH1 ARG A 12 -3.362 -2.371 13.609 1.00 0.00 N ATOM 182 NH2 ARG A 12 -1.556 -0.928 13.745 1.00 0.00 N ATOM 0 H ARG A 12 -7.204 0.500 10.941 1.00 0.00 H new ATOM 0 HA ARG A 12 -4.922 0.673 9.475 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -6.859 -1.490 10.200 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -5.696 -1.881 8.949 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -5.030 -2.486 11.342 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -3.839 -1.602 10.408 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -5.099 0.514 11.540 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -5.476 -0.688 12.759 1.00 0.00 H new ATOM 0 HE ARG A 12 -2.915 0.559 12.298 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -4.298 -2.590 13.267 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -2.863 -3.041 14.195 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -1.109 -0.042 13.507 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -1.067 -1.605 14.330 1.00 0.00 H new ATOM 196 N TRP A 13 -7.501 -0.185 7.511 1.00 0.00 N ATOM 197 CA TRP A 13 -8.096 -0.203 6.172 1.00 0.00 C ATOM 198 C TRP A 13 -8.854 1.092 5.820 1.00 0.00 C ATOM 199 O TRP A 13 -9.035 1.350 4.609 1.00 0.00 O ATOM 200 CB TRP A 13 -9.025 -1.432 6.005 1.00 0.00 C ATOM 201 CG TRP A 13 -9.185 -1.864 4.571 1.00 0.00 C ATOM 202 CD1 TRP A 13 -10.337 -1.917 3.864 1.00 0.00 C ATOM 203 CD2 TRP A 13 -8.125 -2.224 3.627 1.00 0.00 C ATOM 204 NE1 TRP A 13 -10.075 -2.261 2.555 1.00 0.00 N ATOM 205 CE2 TRP A 13 -8.725 -2.454 2.347 1.00 0.00 C ATOM 206 CE3 TRP A 13 -6.721 -2.385 3.720 1.00 0.00 C ATOM 207 CZ2 TRP A 13 -7.960 -2.774 1.210 1.00 0.00 C ATOM 208 CZ3 TRP A 13 -5.958 -2.810 2.606 1.00 0.00 C ATOM 209 CH2 TRP A 13 -6.571 -2.981 1.348 1.00 0.00 C ATOM 0 H TRP A 13 -8.121 -0.571 8.223 1.00 0.00 H new ATOM 0 HA TRP A 13 -7.264 -0.275 5.471 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -8.625 -2.263 6.586 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -10.006 -1.197 6.419 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -11.319 -1.719 4.267 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -10.788 -2.360 1.833 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -6.224 -2.180 4.657 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -8.431 -2.860 0.242 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -4.902 -3.004 2.720 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -5.979 -3.270 0.492 1.00 0.00 H new ATOM 220 N GLN A 14 -9.322 1.903 6.787 1.00 0.00 N ATOM 221 CA GLN A 14 -9.960 3.212 6.513 1.00 0.00 C ATOM 222 C GLN A 14 -8.885 4.234 6.087 1.00 0.00 C ATOM 223 O GLN A 14 -9.039 4.909 5.068 1.00 0.00 O ATOM 224 CB GLN A 14 -10.769 3.684 7.738 1.00 0.00 C ATOM 225 CG GLN A 14 -12.105 4.363 7.363 1.00 0.00 C ATOM 226 CD GLN A 14 -12.123 5.894 7.489 1.00 0.00 C ATOM 227 OE1 GLN A 14 -13.067 6.448 8.052 1.00 0.00 O ATOM 228 NE2 GLN A 14 -11.110 6.596 6.970 1.00 0.00 N ATOM 0 H GLN A 14 -9.271 1.673 7.779 1.00 0.00 H new ATOM 0 HA GLN A 14 -10.666 3.112 5.689 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -10.972 2.828 8.382 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -10.164 4.382 8.317 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -12.353 4.097 6.335 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -12.892 3.954 7.997 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -10.339 6.114 6.508 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -11.108 7.614 7.036 1.00 0.00 H new ATOM 237 N SER A 15 -7.769 4.314 6.847 1.00 0.00 N ATOM 238 CA SER A 15 -6.500 4.903 6.382 1.00 0.00 C ATOM 239 C SER A 15 -6.131 4.416 4.953 1.00 0.00 C ATOM 240 O SER A 15 -5.993 5.213 4.027 1.00 0.00 O ATOM 241 CB SER A 15 -5.359 4.616 7.376 1.00 0.00 C ATOM 242 OG SER A 15 -4.495 5.726 7.520 1.00 0.00 O ATOM 0 H SER A 15 -7.727 3.968 7.806 1.00 0.00 H new ATOM 0 HA SER A 15 -6.641 5.983 6.332 1.00 0.00 H new ATOM 0 HB2 SER A 15 -5.780 4.355 8.347 1.00 0.00 H new ATOM 0 HB3 SER A 15 -4.788 3.753 7.034 1.00 0.00 H new ATOM 0 HG SER A 15 -3.785 5.507 8.159 1.00 0.00 H new ATOM 248 N VAL A 16 -5.960 3.082 4.817 1.00 0.00 N ATOM 249 CA VAL A 16 -5.408 2.393 3.642 1.00 0.00 C ATOM 250 C VAL A 16 -6.374 2.480 2.441 1.00 0.00 C ATOM 251 O VAL A 16 -5.920 2.471 1.288 1.00 0.00 O ATOM 252 CB VAL A 16 -5.089 0.916 3.998 1.00 0.00 C ATOM 253 CG1 VAL A 16 -5.210 -0.019 2.778 1.00 0.00 C ATOM 254 CG2 VAL A 16 -3.673 0.745 4.579 1.00 0.00 C ATOM 0 H VAL A 16 -6.216 2.432 5.560 1.00 0.00 H new ATOM 0 HA VAL A 16 -4.482 2.889 3.350 1.00 0.00 H new ATOM 0 HB VAL A 16 -5.831 0.643 4.749 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -4.977 -1.041 3.078 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -6.227 0.022 2.388 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -4.511 0.300 2.004 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -3.500 -0.306 4.811 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -2.937 1.081 3.849 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -3.579 1.338 5.489 1.00 0.00 H new ATOM 264 N LEU A 17 -7.700 2.546 2.679 1.00 0.00 N ATOM 265 CA LEU A 17 -8.729 2.776 1.651 1.00 0.00 C ATOM 266 C LEU A 17 -8.657 4.227 1.126 1.00 0.00 C ATOM 267 O LEU A 17 -8.819 4.467 -0.071 1.00 0.00 O ATOM 268 CB LEU A 17 -10.141 2.504 2.216 1.00 0.00 C ATOM 269 CG LEU A 17 -10.637 1.049 2.087 1.00 0.00 C ATOM 270 CD1 LEU A 17 -12.153 1.008 2.335 1.00 0.00 C ATOM 271 CD2 LEU A 17 -10.340 0.455 0.699 1.00 0.00 C ATOM 0 H LEU A 17 -8.092 2.438 3.615 1.00 0.00 H new ATOM 0 HA LEU A 17 -8.538 2.086 0.829 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -10.152 2.781 3.270 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -10.849 3.158 1.707 1.00 0.00 H new ATOM 0 HG LEU A 17 -10.105 0.451 2.827 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -12.509 -0.018 2.245 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -12.368 1.380 3.337 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -12.659 1.633 1.599 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -10.707 -0.570 0.656 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -10.837 1.051 -0.066 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -9.264 0.463 0.522 1.00 0.00 H new ATOM 283 N ALA A 18 -8.417 5.189 2.039 1.00 0.00 N ATOM 284 CA ALA A 18 -8.122 6.596 1.738 1.00 0.00 C ATOM 285 C ALA A 18 -6.871 6.705 0.833 1.00 0.00 C ATOM 286 O ALA A 18 -6.650 7.727 0.183 1.00 0.00 O ATOM 287 CB ALA A 18 -7.919 7.386 3.041 1.00 0.00 C ATOM 0 H ALA A 18 -8.425 4.996 3.041 1.00 0.00 H new ATOM 0 HA ALA A 18 -8.969 7.024 1.202 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -7.701 8.428 2.805 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -8.826 7.333 3.644 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -7.086 6.959 3.600 1.00 0.00 H new ATOM 293 N ARG A 19 -6.052 5.631 0.823 1.00 0.00 N ATOM 294 CA ARG A 19 -4.837 5.495 0.009 1.00 0.00 C ATOM 295 C ARG A 19 -3.744 6.484 0.479 1.00 0.00 C ATOM 296 O ARG A 19 -3.124 7.156 -0.345 1.00 0.00 O ATOM 297 CB ARG A 19 -5.173 5.670 -1.486 1.00 0.00 C ATOM 298 CG ARG A 19 -6.595 5.201 -1.841 1.00 0.00 C ATOM 299 CD ARG A 19 -6.766 5.085 -3.362 1.00 0.00 C ATOM 300 NE ARG A 19 -7.497 6.236 -3.913 1.00 0.00 N ATOM 301 CZ ARG A 19 -6.956 7.238 -4.632 1.00 0.00 C ATOM 302 NH1 ARG A 19 -5.643 7.267 -4.913 1.00 0.00 N ATOM 303 NH2 ARG A 19 -7.742 8.228 -5.077 1.00 0.00 N ATOM 0 H ARG A 19 -6.229 4.811 1.403 1.00 0.00 H new ATOM 0 HA ARG A 19 -4.435 4.491 0.141 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -5.064 6.720 -1.757 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -4.452 5.111 -2.083 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -6.792 4.236 -1.374 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -7.325 5.904 -1.441 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -5.786 5.015 -3.835 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -7.301 4.166 -3.600 1.00 0.00 H new ATOM 0 HE ARG A 19 -8.500 6.279 -3.735 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -5.034 6.520 -4.580 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -5.255 8.036 -5.459 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -8.741 8.218 -4.870 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -7.341 8.991 -5.622 1.00 0.00 H new ATOM 317 N ASP A 20 -3.551 6.580 1.809 1.00 0.00 N ATOM 318 CA ASP A 20 -2.876 7.688 2.501 1.00 0.00 C ATOM 319 C ASP A 20 -1.341 7.578 2.325 1.00 0.00 C ATOM 320 O ASP A 20 -0.705 6.836 3.076 1.00 0.00 O ATOM 321 CB ASP A 20 -3.280 7.686 3.993 1.00 0.00 C ATOM 322 CG ASP A 20 -2.658 8.836 4.793 1.00 0.00 C ATOM 323 OD1 ASP A 20 -2.455 9.911 4.188 1.00 0.00 O ATOM 324 OD2 ASP A 20 -2.403 8.625 6.000 1.00 0.00 O ATOM 0 H ASP A 20 -3.875 5.858 2.453 1.00 0.00 H new ATOM 0 HA ASP A 20 -3.187 8.637 2.063 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -4.366 7.747 4.068 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -2.982 6.738 4.441 1.00 0.00 H new ATOM 329 N PRO A 21 -0.730 8.256 1.324 1.00 0.00 N ATOM 330 CA PRO A 21 0.633 7.964 0.841 1.00 0.00 C ATOM 331 C PRO A 21 1.720 8.270 1.896 1.00 0.00 C ATOM 332 O PRO A 21 2.880 7.892 1.725 1.00 0.00 O ATOM 333 CB PRO A 21 0.834 8.811 -0.426 1.00 0.00 C ATOM 334 CG PRO A 21 -0.573 9.245 -0.829 1.00 0.00 C ATOM 335 CD PRO A 21 -1.291 9.335 0.520 1.00 0.00 C ATOM 0 HA PRO A 21 0.734 6.899 0.632 1.00 0.00 H new ATOM 0 HB2 PRO A 21 1.473 9.672 -0.230 1.00 0.00 H new ATOM 0 HB3 PRO A 21 1.312 8.233 -1.217 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -0.569 10.202 -1.351 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -1.046 8.522 -1.493 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -1.125 10.304 0.991 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -2.368 9.219 0.401 1.00 0.00 H new ATOM 343 N ASN A 22 1.338 8.973 2.979 1.00 0.00 N ATOM 344 CA ASN A 22 2.213 9.563 4.004 1.00 0.00 C ATOM 345 C ASN A 22 2.084 8.806 5.344 1.00 0.00 C ATOM 346 O ASN A 22 2.447 9.330 6.399 1.00 0.00 O ATOM 347 CB ASN A 22 1.845 11.053 4.187 1.00 0.00 C ATOM 348 CG ASN A 22 2.750 11.798 5.176 1.00 0.00 C ATOM 349 OD1 ASN A 22 3.879 12.158 4.846 1.00 0.00 O ATOM 350 ND2 ASN A 22 2.255 12.038 6.393 1.00 0.00 N ATOM 0 H ASN A 22 0.353 9.154 3.171 1.00 0.00 H new ATOM 0 HA ASN A 22 3.249 9.481 3.677 1.00 0.00 H new ATOM 0 HB2 ASN A 22 1.894 11.551 3.219 1.00 0.00 H new ATOM 0 HB3 ASN A 22 0.813 11.123 4.530 1.00 0.00 H new ATOM 0 HD21 ASN A 22 2.818 12.535 7.084 1.00 0.00 H new ATOM 0 HD22 ASN A 22 1.314 11.725 6.632 1.00 0.00 H new ATOM 357 N ALA A 23 1.581 7.556 5.299 1.00 0.00 N ATOM 358 CA ALA A 23 1.455 6.640 6.442 1.00 0.00 C ATOM 359 C ALA A 23 2.631 5.641 6.491 1.00 0.00 C ATOM 360 O ALA A 23 2.558 4.633 7.199 1.00 0.00 O ATOM 361 CB ALA A 23 0.113 5.894 6.362 1.00 0.00 C ATOM 0 H ALA A 23 1.239 7.145 4.430 1.00 0.00 H new ATOM 0 HA ALA A 23 1.484 7.226 7.360 1.00 0.00 H new ATOM 0 HB1 ALA A 23 0.023 5.216 7.211 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -0.705 6.614 6.384 1.00 0.00 H new ATOM 0 HB3 ALA A 23 0.069 5.323 5.435 1.00 0.00 H new ATOM 367 N ASP A 24 3.724 5.932 5.760 1.00 0.00 N ATOM 368 CA ASP A 24 5.050 5.319 5.934 1.00 0.00 C ATOM 369 C ASP A 24 5.617 5.618 7.339 1.00 0.00 C ATOM 370 O ASP A 24 5.726 6.780 7.735 1.00 0.00 O ATOM 371 CB ASP A 24 5.992 5.815 4.814 1.00 0.00 C ATOM 372 CG ASP A 24 6.740 7.107 5.166 1.00 0.00 C ATOM 373 OD1 ASP A 24 6.114 8.184 5.047 1.00 0.00 O ATOM 374 OD2 ASP A 24 7.927 6.998 5.543 1.00 0.00 O ATOM 0 H ASP A 24 3.705 6.622 5.009 1.00 0.00 H new ATOM 0 HA ASP A 24 4.962 4.235 5.856 1.00 0.00 H new ATOM 0 HB2 ASP A 24 6.719 5.034 4.590 1.00 0.00 H new ATOM 0 HB3 ASP A 24 5.410 5.978 3.907 1.00 0.00 H new ATOM 379 N GLY A 25 5.957 4.560 8.102 1.00 0.00 N ATOM 380 CA GLY A 25 6.323 4.617 9.523 1.00 0.00 C ATOM 381 C GLY A 25 5.128 4.300 10.445 1.00 0.00 C ATOM 382 O GLY A 25 5.309 3.707 11.512 1.00 0.00 O ATOM 0 H GLY A 25 5.984 3.611 7.728 1.00 0.00 H new ATOM 0 HA2 GLY A 25 7.128 3.909 9.718 1.00 0.00 H new ATOM 0 HA3 GLY A 25 6.708 5.609 9.758 1.00 0.00 H new ATOM 386 N GLU A 26 3.909 4.709 10.045 1.00 0.00 N ATOM 387 CA GLU A 26 2.656 4.517 10.794 1.00 0.00 C ATOM 388 C GLU A 26 2.249 3.028 10.793 1.00 0.00 C ATOM 389 O GLU A 26 1.727 2.518 11.785 1.00 0.00 O ATOM 390 CB GLU A 26 1.542 5.403 10.196 1.00 0.00 C ATOM 391 CG GLU A 26 0.446 5.743 11.225 1.00 0.00 C ATOM 392 CD GLU A 26 -0.303 7.051 10.943 1.00 0.00 C ATOM 393 OE1 GLU A 26 0.366 8.076 10.682 1.00 0.00 O ATOM 394 OE2 GLU A 26 -1.552 7.001 10.999 1.00 0.00 O ATOM 0 H GLU A 26 3.766 5.198 9.162 1.00 0.00 H new ATOM 0 HA GLU A 26 2.811 4.818 11.830 1.00 0.00 H new ATOM 0 HB2 GLU A 26 1.980 6.326 9.817 1.00 0.00 H new ATOM 0 HB3 GLU A 26 1.092 4.891 9.345 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -0.274 4.925 11.255 1.00 0.00 H new ATOM 0 HG3 GLU A 26 0.900 5.804 12.214 1.00 0.00 H new ATOM 401 N PHE A 27 2.509 2.327 9.666 1.00 0.00 N ATOM 402 CA PHE A 27 2.365 0.871 9.531 1.00 0.00 C ATOM 403 C PHE A 27 2.756 0.381 8.117 1.00 0.00 C ATOM 404 O PHE A 27 3.122 1.168 7.244 1.00 0.00 O ATOM 405 CB PHE A 27 0.913 0.442 9.837 1.00 0.00 C ATOM 406 CG PHE A 27 -0.176 1.195 9.084 1.00 0.00 C ATOM 407 CD1 PHE A 27 -0.163 2.608 9.015 1.00 0.00 C ATOM 408 CD2 PHE A 27 -1.213 0.479 8.440 1.00 0.00 C ATOM 409 CE1 PHE A 27 -1.187 3.298 8.334 1.00 0.00 C ATOM 410 CE2 PHE A 27 -2.239 1.171 7.762 1.00 0.00 C ATOM 411 CZ PHE A 27 -2.210 2.579 7.682 1.00 0.00 C ATOM 0 H PHE A 27 2.832 2.775 8.808 1.00 0.00 H new ATOM 0 HA PHE A 27 3.044 0.414 10.251 1.00 0.00 H new ATOM 0 HB2 PHE A 27 0.814 -0.620 9.614 1.00 0.00 H new ATOM 0 HB3 PHE A 27 0.737 0.561 10.906 1.00 0.00 H new ATOM 0 HD1 PHE A 27 0.636 3.161 9.487 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -1.219 -0.601 8.468 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -1.188 4.378 8.312 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -3.048 0.622 7.304 1.00 0.00 H new ATOM 0 HZ PHE A 27 -2.969 3.105 7.123 1.00 0.00 H new ATOM 421 N VAL A 28 2.636 -0.948 7.899 1.00 0.00 N ATOM 422 CA VAL A 28 2.558 -1.614 6.592 1.00 0.00 C ATOM 423 C VAL A 28 1.347 -2.574 6.575 1.00 0.00 C ATOM 424 O VAL A 28 0.712 -2.779 7.613 1.00 0.00 O ATOM 425 CB VAL A 28 3.879 -2.365 6.265 1.00 0.00 C ATOM 426 CG1 VAL A 28 5.118 -1.520 6.630 1.00 0.00 C ATOM 427 CG2 VAL A 28 3.995 -3.725 6.979 1.00 0.00 C ATOM 0 H VAL A 28 2.589 -1.612 8.672 1.00 0.00 H new ATOM 0 HA VAL A 28 2.420 -0.860 5.817 1.00 0.00 H new ATOM 0 HB VAL A 28 3.846 -2.540 5.190 1.00 0.00 H new ATOM 0 HG11 VAL A 28 6.023 -2.077 6.387 1.00 0.00 H new ATOM 0 HG12 VAL A 28 5.103 -0.589 6.064 1.00 0.00 H new ATOM 0 HG13 VAL A 28 5.105 -1.297 7.697 1.00 0.00 H new ATOM 0 HG21 VAL A 28 4.939 -4.198 6.709 1.00 0.00 H new ATOM 0 HG22 VAL A 28 3.961 -3.574 8.058 1.00 0.00 H new ATOM 0 HG23 VAL A 28 3.168 -4.367 6.676 1.00 0.00 H new ATOM 437 N PHE A 29 1.009 -3.145 5.400 1.00 0.00 N ATOM 438 CA PHE A 29 -0.007 -4.199 5.241 1.00 0.00 C ATOM 439 C PHE A 29 0.463 -5.285 4.247 1.00 0.00 C ATOM 440 O PHE A 29 1.272 -5.008 3.361 1.00 0.00 O ATOM 441 CB PHE A 29 -1.345 -3.588 4.777 1.00 0.00 C ATOM 442 CG PHE A 29 -1.414 -3.171 3.314 1.00 0.00 C ATOM 443 CD1 PHE A 29 -1.448 -4.150 2.296 1.00 0.00 C ATOM 444 CD2 PHE A 29 -1.475 -1.800 2.967 1.00 0.00 C ATOM 445 CE1 PHE A 29 -1.653 -3.767 0.952 1.00 0.00 C ATOM 446 CE2 PHE A 29 -1.671 -1.418 1.623 1.00 0.00 C ATOM 447 CZ PHE A 29 -1.788 -2.404 0.619 1.00 0.00 C ATOM 0 H PHE A 29 1.446 -2.878 4.518 1.00 0.00 H new ATOM 0 HA PHE A 29 -0.154 -4.674 6.211 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -2.138 -4.312 4.966 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -1.557 -2.715 5.394 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -1.317 -5.193 2.546 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -1.371 -1.045 3.732 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -1.706 -4.519 0.179 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -1.732 -0.372 1.362 1.00 0.00 H new ATOM 0 HZ PHE A 29 -1.981 -2.114 -0.403 1.00 0.00 H new ATOM 457 N ALA A 30 -0.030 -6.527 4.423 1.00 0.00 N ATOM 458 CA ALA A 30 0.539 -7.770 3.879 1.00 0.00 C ATOM 459 C ALA A 30 -0.549 -8.674 3.258 1.00 0.00 C ATOM 460 O ALA A 30 -1.339 -9.275 3.995 1.00 0.00 O ATOM 461 CB ALA A 30 1.289 -8.526 4.989 1.00 0.00 C ATOM 0 H ALA A 30 -0.873 -6.695 4.973 1.00 0.00 H new ATOM 0 HA ALA A 30 1.235 -7.503 3.084 1.00 0.00 H new ATOM 0 HB1 ALA A 30 1.709 -9.446 4.583 1.00 0.00 H new ATOM 0 HB2 ALA A 30 2.093 -7.900 5.376 1.00 0.00 H new ATOM 0 HB3 ALA A 30 0.597 -8.768 5.796 1.00 0.00 H new ATOM 467 N VAL A 31 -0.580 -8.800 1.918 1.00 0.00 N ATOM 468 CA VAL A 31 -1.515 -9.654 1.168 1.00 0.00 C ATOM 469 C VAL A 31 -0.935 -11.078 1.029 1.00 0.00 C ATOM 470 O VAL A 31 -0.096 -11.325 0.161 1.00 0.00 O ATOM 471 CB VAL A 31 -1.815 -9.030 -0.220 1.00 0.00 C ATOM 472 CG1 VAL A 31 -2.758 -9.914 -1.058 1.00 0.00 C ATOM 473 CG2 VAL A 31 -2.454 -7.633 -0.112 1.00 0.00 C ATOM 0 H VAL A 31 0.065 -8.294 1.311 1.00 0.00 H new ATOM 0 HA VAL A 31 -2.455 -9.723 1.715 1.00 0.00 H new ATOM 0 HB VAL A 31 -0.845 -8.950 -0.710 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -2.941 -9.439 -2.022 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -2.298 -10.889 -1.216 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -3.703 -10.040 -0.530 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -2.644 -7.241 -1.111 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -3.395 -7.704 0.434 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -1.777 -6.963 0.418 1.00 0.00 H new ATOM 483 N ARG A 32 -1.400 -12.018 1.876 1.00 0.00 N ATOM 484 CA ARG A 32 -0.893 -13.392 1.991 1.00 0.00 C ATOM 485 C ARG A 32 -0.849 -14.092 0.615 1.00 0.00 C ATOM 486 O ARG A 32 -0.046 -15.003 0.409 1.00 0.00 O ATOM 487 CB ARG A 32 -1.771 -14.176 2.989 1.00 0.00 C ATOM 488 CG ARG A 32 -1.927 -15.655 2.600 1.00 0.00 C ATOM 489 CD ARG A 32 -3.402 -16.058 2.462 1.00 0.00 C ATOM 490 NE ARG A 32 -3.621 -17.427 2.953 1.00 0.00 N ATOM 491 CZ ARG A 32 -4.816 -17.997 3.197 1.00 0.00 C ATOM 492 NH1 ARG A 32 -5.963 -17.330 2.993 1.00 0.00 N ATOM 493 NH2 ARG A 32 -4.863 -19.256 3.655 1.00 0.00 N ATOM 0 H ARG A 32 -2.168 -11.830 2.521 1.00 0.00 H new ATOM 0 HA ARG A 32 0.131 -13.362 2.364 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -1.332 -14.110 3.984 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -2.756 -13.712 3.044 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -1.411 -15.839 1.658 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -1.449 -16.281 3.353 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -4.027 -15.362 3.022 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -3.706 -15.989 1.417 1.00 0.00 H new ATOM 0 HE ARG A 32 -2.792 -17.996 3.124 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -5.941 -16.371 2.646 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -6.857 -17.782 3.185 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -3.998 -19.773 3.815 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -5.763 -19.697 3.843 1.00 0.00 H new ATOM 507 N THR A 33 -1.734 -13.678 -0.312 1.00 0.00 N ATOM 508 CA THR A 33 -2.116 -14.419 -1.523 1.00 0.00 C ATOM 509 C THR A 33 -1.094 -14.190 -2.657 1.00 0.00 C ATOM 510 O THR A 33 -0.881 -15.079 -3.486 1.00 0.00 O ATOM 511 CB THR A 33 -3.544 -14.006 -1.960 1.00 0.00 C ATOM 512 OG1 THR A 33 -3.891 -14.645 -3.175 1.00 0.00 O ATOM 513 CG2 THR A 33 -3.698 -12.489 -2.162 1.00 0.00 C ATOM 0 H THR A 33 -2.219 -12.784 -0.232 1.00 0.00 H new ATOM 0 HA THR A 33 -2.116 -15.486 -1.299 1.00 0.00 H new ATOM 0 HB THR A 33 -4.205 -14.314 -1.149 1.00 0.00 H new ATOM 0 HG1 THR A 33 -4.796 -14.377 -3.439 1.00 0.00 H new ATOM 0 HG21 THR A 33 -4.720 -12.264 -2.467 1.00 0.00 H new ATOM 0 HG22 THR A 33 -3.477 -11.973 -1.228 1.00 0.00 H new ATOM 0 HG23 THR A 33 -3.006 -12.153 -2.935 1.00 0.00 H new ATOM 521 N THR A 34 -0.456 -13.004 -2.695 1.00 0.00 N ATOM 522 CA THR A 34 0.652 -12.657 -3.597 1.00 0.00 C ATOM 523 C THR A 34 2.012 -12.763 -2.872 1.00 0.00 C ATOM 524 O THR A 34 3.060 -12.767 -3.527 1.00 0.00 O ATOM 525 CB THR A 34 0.435 -11.237 -4.176 1.00 0.00 C ATOM 526 OG1 THR A 34 1.134 -11.093 -5.398 1.00 0.00 O ATOM 527 CG2 THR A 34 0.903 -10.120 -3.227 1.00 0.00 C ATOM 0 H THR A 34 -0.710 -12.235 -2.074 1.00 0.00 H new ATOM 0 HA THR A 34 0.668 -13.369 -4.422 1.00 0.00 H new ATOM 0 HB THR A 34 -0.640 -11.135 -4.322 1.00 0.00 H new ATOM 0 HG1 THR A 34 0.988 -10.192 -5.754 1.00 0.00 H new ATOM 0 HG21 THR A 34 0.724 -9.150 -3.691 1.00 0.00 H new ATOM 0 HG22 THR A 34 0.349 -10.182 -2.290 1.00 0.00 H new ATOM 0 HG23 THR A 34 1.968 -10.235 -3.027 1.00 0.00 H new ATOM 535 N GLY A 35 2.006 -12.834 -1.527 1.00 0.00 N ATOM 536 CA GLY A 35 3.201 -12.828 -0.669 1.00 0.00 C ATOM 537 C GLY A 35 4.019 -11.531 -0.840 1.00 0.00 C ATOM 538 O GLY A 35 5.250 -11.569 -0.866 1.00 0.00 O ATOM 0 H GLY A 35 1.140 -12.899 -0.993 1.00 0.00 H new ATOM 0 HA2 GLY A 35 2.901 -12.934 0.374 1.00 0.00 H new ATOM 0 HA3 GLY A 35 3.827 -13.687 -0.910 1.00 0.00 H new ATOM 542 N ILE A 36 3.322 -10.383 -0.975 1.00 0.00 N ATOM 543 CA ILE A 36 3.881 -9.025 -0.958 1.00 0.00 C ATOM 544 C ILE A 36 3.366 -8.257 0.282 1.00 0.00 C ATOM 545 O ILE A 36 2.331 -8.611 0.848 1.00 0.00 O ATOM 546 CB ILE A 36 3.517 -8.274 -2.269 1.00 0.00 C ATOM 547 CG1 ILE A 36 3.787 -9.118 -3.538 1.00 0.00 C ATOM 548 CG2 ILE A 36 4.282 -6.938 -2.363 1.00 0.00 C ATOM 549 CD1 ILE A 36 3.243 -8.488 -4.829 1.00 0.00 C ATOM 0 H ILE A 36 2.310 -10.383 -1.104 1.00 0.00 H new ATOM 0 HA ILE A 36 4.967 -9.088 -0.897 1.00 0.00 H new ATOM 0 HB ILE A 36 2.445 -8.082 -2.225 1.00 0.00 H new ATOM 0 HG12 ILE A 36 4.862 -9.267 -3.642 1.00 0.00 H new ATOM 0 HG13 ILE A 36 3.340 -10.104 -3.409 1.00 0.00 H new ATOM 0 HG21 ILE A 36 4.012 -6.429 -3.288 1.00 0.00 H new ATOM 0 HG22 ILE A 36 4.020 -6.308 -1.513 1.00 0.00 H new ATOM 0 HG23 ILE A 36 5.355 -7.132 -2.355 1.00 0.00 H new ATOM 0 HD11 ILE A 36 3.471 -9.137 -5.675 1.00 0.00 H new ATOM 0 HD12 ILE A 36 2.163 -8.365 -4.747 1.00 0.00 H new ATOM 0 HD13 ILE A 36 3.709 -7.515 -4.983 1.00 0.00 H new ATOM 561 N PHE A 37 4.090 -7.192 0.681 1.00 0.00 N ATOM 562 CA PHE A 37 3.671 -6.177 1.658 1.00 0.00 C ATOM 563 C PHE A 37 3.892 -4.751 1.105 1.00 0.00 C ATOM 564 O PHE A 37 4.814 -4.524 0.320 1.00 0.00 O ATOM 565 CB PHE A 37 4.446 -6.363 2.979 1.00 0.00 C ATOM 566 CG PHE A 37 5.928 -6.020 2.925 1.00 0.00 C ATOM 567 CD1 PHE A 37 6.857 -6.952 2.409 1.00 0.00 C ATOM 568 CD2 PHE A 37 6.388 -4.772 3.411 1.00 0.00 C ATOM 569 CE1 PHE A 37 8.235 -6.644 2.387 1.00 0.00 C ATOM 570 CE2 PHE A 37 7.766 -4.471 3.399 1.00 0.00 C ATOM 571 CZ PHE A 37 8.687 -5.394 2.859 1.00 0.00 C ATOM 0 H PHE A 37 5.024 -7.011 0.312 1.00 0.00 H new ATOM 0 HA PHE A 37 2.605 -6.305 1.848 1.00 0.00 H new ATOM 0 HB2 PHE A 37 3.976 -5.746 3.745 1.00 0.00 H new ATOM 0 HB3 PHE A 37 4.343 -7.400 3.297 1.00 0.00 H new ATOM 0 HD1 PHE A 37 6.512 -7.903 2.030 1.00 0.00 H new ATOM 0 HD2 PHE A 37 5.682 -4.049 3.792 1.00 0.00 H new ATOM 0 HE1 PHE A 37 8.943 -7.366 2.008 1.00 0.00 H new ATOM 0 HE2 PHE A 37 8.117 -3.533 3.804 1.00 0.00 H new ATOM 0 HZ PHE A 37 9.736 -5.144 2.807 1.00 0.00 H new ATOM 581 N CYS A 38 3.031 -3.797 1.508 1.00 0.00 N ATOM 582 CA CYS A 38 2.901 -2.437 0.972 1.00 0.00 C ATOM 583 C CYS A 38 2.939 -1.377 2.100 1.00 0.00 C ATOM 584 O CYS A 38 2.861 -1.706 3.283 1.00 0.00 O ATOM 585 CB CYS A 38 1.580 -2.323 0.175 1.00 0.00 C ATOM 586 SG CYS A 38 1.521 -3.415 -1.276 1.00 0.00 S ATOM 0 H CYS A 38 2.368 -3.971 2.264 1.00 0.00 H new ATOM 0 HA CYS A 38 3.747 -2.245 0.312 1.00 0.00 H new ATOM 0 HB2 CYS A 38 0.744 -2.560 0.834 1.00 0.00 H new ATOM 0 HB3 CYS A 38 1.447 -1.291 -0.150 1.00 0.00 H new ATOM 0 HG CYS A 38 2.067 -2.816 -2.293 1.00 0.00 H new ATOM 591 N ARG A 39 3.009 -0.093 1.702 1.00 0.00 N ATOM 592 CA ARG A 39 2.613 1.091 2.477 1.00 0.00 C ATOM 593 C ARG A 39 1.119 1.405 2.193 1.00 0.00 C ATOM 594 O ARG A 39 0.677 1.124 1.068 1.00 0.00 O ATOM 595 CB ARG A 39 3.514 2.279 2.064 1.00 0.00 C ATOM 596 CG ARG A 39 3.101 3.619 2.686 1.00 0.00 C ATOM 597 CD ARG A 39 3.960 4.801 2.228 1.00 0.00 C ATOM 598 NE ARG A 39 5.376 4.407 2.215 1.00 0.00 N ATOM 599 CZ ARG A 39 6.304 4.788 1.319 1.00 0.00 C ATOM 600 NH1 ARG A 39 5.995 5.604 0.299 1.00 0.00 N ATOM 601 NH2 ARG A 39 7.561 4.341 1.455 1.00 0.00 N ATOM 0 H ARG A 39 3.364 0.157 0.779 1.00 0.00 H new ATOM 0 HA ARG A 39 2.734 0.911 3.545 1.00 0.00 H new ATOM 0 HB2 ARG A 39 4.542 2.059 2.350 1.00 0.00 H new ATOM 0 HB3 ARG A 39 3.498 2.374 0.978 1.00 0.00 H new ATOM 0 HG2 ARG A 39 2.059 3.820 2.436 1.00 0.00 H new ATOM 0 HG3 ARG A 39 3.158 3.539 3.772 1.00 0.00 H new ATOM 0 HD2 ARG A 39 3.653 5.123 1.233 1.00 0.00 H new ATOM 0 HD3 ARG A 39 3.815 5.650 2.896 1.00 0.00 H new ATOM 0 HE ARG A 39 5.686 3.782 2.960 1.00 0.00 H new ATOM 0 HH11 ARG A 39 5.041 5.948 0.192 1.00 0.00 H new ATOM 0 HH12 ARG A 39 6.715 5.880 -0.369 1.00 0.00 H new ATOM 0 HH21 ARG A 39 7.801 3.722 2.229 1.00 0.00 H new ATOM 0 HH22 ARG A 39 8.277 4.620 0.784 1.00 0.00 H new ATOM 615 N PRO A 40 0.310 1.911 3.150 1.00 0.00 N ATOM 616 CA PRO A 40 -1.161 1.953 3.069 1.00 0.00 C ATOM 617 C PRO A 40 -1.731 2.414 1.708 1.00 0.00 C ATOM 618 O PRO A 40 -2.863 2.079 1.355 1.00 0.00 O ATOM 619 CB PRO A 40 -1.619 2.874 4.217 1.00 0.00 C ATOM 620 CG PRO A 40 -0.342 3.496 4.777 1.00 0.00 C ATOM 621 CD PRO A 40 0.720 2.448 4.442 1.00 0.00 C ATOM 0 HA PRO A 40 -1.549 0.939 3.163 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -2.303 3.642 3.855 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -2.150 2.310 4.984 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -0.123 4.457 4.312 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -0.414 3.670 5.851 1.00 0.00 H new ATOM 0 HD2 PRO A 40 1.714 2.893 4.389 1.00 0.00 H new ATOM 0 HD3 PRO A 40 0.760 1.667 5.201 1.00 0.00 H new ATOM 629 N SER A 41 -0.945 3.204 0.953 1.00 0.00 N ATOM 630 CA SER A 41 -1.335 4.006 -0.216 1.00 0.00 C ATOM 631 C SER A 41 -1.659 3.161 -1.465 1.00 0.00 C ATOM 632 O SER A 41 -1.913 3.737 -2.537 1.00 0.00 O ATOM 633 CB SER A 41 -0.213 5.026 -0.525 1.00 0.00 C ATOM 634 OG SER A 41 0.414 4.790 -1.767 1.00 0.00 O ATOM 0 H SER A 41 0.049 3.304 1.161 1.00 0.00 H new ATOM 0 HA SER A 41 -2.261 4.521 0.038 1.00 0.00 H new ATOM 0 HB2 SER A 41 -0.632 6.032 -0.520 1.00 0.00 H new ATOM 0 HB3 SER A 41 0.535 4.988 0.267 1.00 0.00 H new ATOM 0 HG SER A 41 1.112 5.462 -1.914 1.00 0.00 H new ATOM 640 N CYS A 42 -1.633 1.812 -1.386 1.00 0.00 N ATOM 641 CA CYS A 42 -1.532 0.924 -2.561 1.00 0.00 C ATOM 642 C CYS A 42 -2.702 1.181 -3.540 1.00 0.00 C ATOM 643 O CYS A 42 -3.798 0.650 -3.357 1.00 0.00 O ATOM 644 CB CYS A 42 -1.468 -0.550 -2.114 1.00 0.00 C ATOM 645 SG CYS A 42 -0.822 -1.663 -3.413 1.00 0.00 S ATOM 0 H CYS A 42 -1.682 1.308 -0.500 1.00 0.00 H new ATOM 0 HA CYS A 42 -0.608 1.146 -3.095 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -0.837 -0.628 -1.229 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -2.466 -0.880 -1.824 1.00 0.00 H new ATOM 0 HG CYS A 42 0.085 -2.444 -2.904 1.00 0.00 H new ATOM 650 N ARG A 43 -2.448 1.992 -4.587 1.00 0.00 N ATOM 651 CA ARG A 43 -3.420 2.443 -5.593 1.00 0.00 C ATOM 652 C ARG A 43 -3.935 1.258 -6.437 1.00 0.00 C ATOM 653 O ARG A 43 -5.144 1.100 -6.615 1.00 0.00 O ATOM 654 CB ARG A 43 -2.771 3.529 -6.478 1.00 0.00 C ATOM 655 CG ARG A 43 -2.390 3.008 -7.875 1.00 0.00 C ATOM 656 CD ARG A 43 -0.948 3.376 -8.251 1.00 0.00 C ATOM 657 NE ARG A 43 -0.817 3.579 -9.703 1.00 0.00 N ATOM 658 CZ ARG A 43 -0.305 4.669 -10.305 1.00 0.00 C ATOM 659 NH1 ARG A 43 0.134 5.719 -9.594 1.00 0.00 N ATOM 660 NH2 ARG A 43 -0.229 4.707 -11.643 1.00 0.00 N ATOM 0 H ARG A 43 -1.515 2.366 -4.759 1.00 0.00 H new ATOM 0 HA ARG A 43 -4.286 2.873 -5.089 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -3.461 4.366 -6.583 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -1.879 3.911 -5.982 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -2.507 1.925 -7.902 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -3.075 3.421 -8.616 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -0.652 4.284 -7.725 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -0.271 2.585 -7.928 1.00 0.00 H new ATOM 0 HE ARG A 43 -1.144 2.826 -10.308 1.00 0.00 H new ATOM 0 HH11 ARG A 43 0.084 5.702 -8.575 1.00 0.00 H new ATOM 0 HH12 ARG A 43 0.518 6.534 -10.072 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -0.557 3.915 -12.195 1.00 0.00 H new ATOM 0 HH22 ARG A 43 0.157 5.528 -12.109 1.00 0.00 H new ATOM 674 N ALA A 44 -3.010 0.435 -6.970 1.00 0.00 N ATOM 675 CA ALA A 44 -3.292 -0.760 -7.776 1.00 0.00 C ATOM 676 C ALA A 44 -4.482 -1.557 -7.198 1.00 0.00 C ATOM 677 O ALA A 44 -4.721 -1.523 -5.989 1.00 0.00 O ATOM 678 CB ALA A 44 -2.037 -1.645 -7.853 1.00 0.00 C ATOM 0 H ALA A 44 -2.010 0.594 -6.844 1.00 0.00 H new ATOM 0 HA ALA A 44 -3.566 -0.440 -8.781 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -2.252 -2.530 -8.452 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -1.224 -1.084 -8.313 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -1.744 -1.949 -6.848 1.00 0.00 H new ATOM 684 N ARG A 45 -5.234 -2.257 -8.069 1.00 0.00 N ATOM 685 CA ARG A 45 -6.535 -2.874 -7.776 1.00 0.00 C ATOM 686 C ARG A 45 -6.500 -3.631 -6.430 1.00 0.00 C ATOM 687 O ARG A 45 -6.013 -4.761 -6.368 1.00 0.00 O ATOM 688 CB ARG A 45 -6.932 -3.805 -8.941 1.00 0.00 C ATOM 689 CG ARG A 45 -8.134 -3.276 -9.741 1.00 0.00 C ATOM 690 CD ARG A 45 -8.919 -4.411 -10.414 1.00 0.00 C ATOM 691 NE ARG A 45 -8.989 -4.211 -11.870 1.00 0.00 N ATOM 692 CZ ARG A 45 -9.333 -5.141 -12.779 1.00 0.00 C ATOM 693 NH1 ARG A 45 -9.626 -6.400 -12.416 1.00 0.00 N ATOM 694 NH2 ARG A 45 -9.385 -4.806 -14.076 1.00 0.00 N ATOM 0 H ARG A 45 -4.937 -2.412 -9.032 1.00 0.00 H new ATOM 0 HA ARG A 45 -7.290 -2.093 -7.680 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -6.080 -3.926 -9.610 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -7.170 -4.793 -8.546 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -8.796 -2.721 -9.077 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -7.785 -2.576 -10.500 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -8.442 -5.367 -10.197 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -9.926 -4.456 -10.000 1.00 0.00 H new ATOM 0 HE ARG A 45 -8.755 -3.283 -12.222 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -9.590 -6.669 -11.433 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -9.884 -7.088 -13.124 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -9.165 -3.853 -14.366 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -9.645 -5.504 -14.773 1.00 0.00 H new ATOM 708 N HIS A 46 -7.001 -2.993 -5.355 1.00 0.00 N ATOM 709 CA HIS A 46 -6.867 -3.426 -3.957 1.00 0.00 C ATOM 710 C HIS A 46 -7.107 -4.945 -3.807 1.00 0.00 C ATOM 711 O HIS A 46 -8.070 -5.476 -4.362 1.00 0.00 O ATOM 712 CB HIS A 46 -7.825 -2.617 -3.048 1.00 0.00 C ATOM 713 CG HIS A 46 -7.204 -1.396 -2.415 1.00 0.00 C ATOM 714 ND1 HIS A 46 -7.992 -0.439 -1.767 1.00 0.00 N ATOM 715 CD2 HIS A 46 -5.890 -1.015 -2.333 1.00 0.00 C ATOM 716 CE1 HIS A 46 -7.122 0.469 -1.316 1.00 0.00 C ATOM 717 NE2 HIS A 46 -5.851 0.171 -1.629 1.00 0.00 N ATOM 0 H HIS A 46 -7.532 -2.126 -5.444 1.00 0.00 H new ATOM 0 HA HIS A 46 -5.843 -3.229 -3.641 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -8.688 -2.306 -3.637 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -8.196 -3.271 -2.259 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -5.043 -1.545 -2.743 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -7.410 1.348 -0.759 1.00 0.00 H new ATOM 0 HE2 HIS A 46 -5.020 0.714 -1.393 1.00 0.00 H new ATOM 725 N ALA A 47 -6.247 -5.629 -3.030 1.00 0.00 N ATOM 726 CA ALA A 47 -6.498 -6.951 -2.440 1.00 0.00 C ATOM 727 C ALA A 47 -7.188 -6.816 -1.063 1.00 0.00 C ATOM 728 O ALA A 47 -6.656 -6.152 -0.171 1.00 0.00 O ATOM 729 CB ALA A 47 -5.178 -7.728 -2.312 1.00 0.00 C ATOM 0 H ALA A 47 -5.327 -5.261 -2.789 1.00 0.00 H new ATOM 0 HA ALA A 47 -7.168 -7.504 -3.098 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -5.373 -8.707 -1.874 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -4.733 -7.854 -3.299 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -4.491 -7.175 -1.672 1.00 0.00 H new ATOM 735 N LEU A 48 -8.382 -7.420 -0.913 1.00 0.00 N ATOM 736 CA LEU A 48 -9.361 -7.128 0.145 1.00 0.00 C ATOM 737 C LEU A 48 -8.682 -7.097 1.531 1.00 0.00 C ATOM 738 O LEU A 48 -7.652 -7.741 1.738 1.00 0.00 O ATOM 739 CB LEU A 48 -10.482 -8.189 0.133 1.00 0.00 C ATOM 740 CG LEU A 48 -11.678 -7.882 -0.795 1.00 0.00 C ATOM 741 CD1 LEU A 48 -12.293 -9.203 -1.282 1.00 0.00 C ATOM 742 CD2 LEU A 48 -12.764 -7.053 -0.090 1.00 0.00 C ATOM 0 H LEU A 48 -8.700 -8.151 -1.549 1.00 0.00 H new ATOM 0 HA LEU A 48 -9.791 -6.145 -0.049 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -10.050 -9.145 -0.164 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -10.855 -8.310 1.150 1.00 0.00 H new ATOM 0 HG LEU A 48 -11.303 -7.295 -1.633 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -13.138 -8.991 -1.937 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -11.543 -9.774 -1.830 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -12.635 -9.783 -0.425 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -13.584 -6.863 -0.783 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -13.139 -7.603 0.773 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -12.341 -6.104 0.240 1.00 0.00 H new ATOM 754 N ARG A 49 -9.267 -6.343 2.483 1.00 0.00 N ATOM 755 CA ARG A 49 -8.969 -6.396 3.921 1.00 0.00 C ATOM 756 C ARG A 49 -8.777 -7.853 4.396 1.00 0.00 C ATOM 757 O ARG A 49 -7.904 -8.131 5.219 1.00 0.00 O ATOM 758 CB ARG A 49 -10.102 -5.694 4.700 1.00 0.00 C ATOM 759 CG ARG A 49 -9.774 -5.515 6.191 1.00 0.00 C ATOM 760 CD ARG A 49 -10.064 -6.794 6.988 1.00 0.00 C ATOM 761 NE ARG A 49 -11.254 -6.624 7.836 1.00 0.00 N ATOM 762 CZ ARG A 49 -11.414 -5.692 8.793 1.00 0.00 C ATOM 763 NH1 ARG A 49 -10.466 -4.775 9.042 1.00 0.00 N ATOM 764 NH2 ARG A 49 -12.546 -5.677 9.512 1.00 0.00 N ATOM 0 H ARG A 49 -9.987 -5.656 2.259 1.00 0.00 H new ATOM 0 HA ARG A 49 -8.032 -5.874 4.113 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -10.293 -4.718 4.254 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -11.019 -6.274 4.601 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -8.724 -5.245 6.304 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -10.360 -4.691 6.597 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -10.217 -7.628 6.303 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -9.203 -7.044 7.608 1.00 0.00 H new ATOM 0 HE ARG A 49 -12.028 -7.271 7.685 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -9.602 -4.775 8.500 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -10.610 -4.078 9.773 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -13.275 -6.368 9.331 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -12.678 -4.975 10.240 1.00 0.00 H new ATOM 778 N GLU A 50 -9.616 -8.779 3.885 1.00 0.00 N ATOM 779 CA GLU A 50 -9.811 -10.135 4.403 1.00 0.00 C ATOM 780 C GLU A 50 -8.605 -11.041 4.106 1.00 0.00 C ATOM 781 O GLU A 50 -8.402 -12.062 4.764 1.00 0.00 O ATOM 782 CB GLU A 50 -11.095 -10.725 3.791 1.00 0.00 C ATOM 783 CG GLU A 50 -11.460 -12.072 4.426 1.00 0.00 C ATOM 784 CD GLU A 50 -12.877 -12.128 5.018 1.00 0.00 C ATOM 785 OE1 GLU A 50 -13.848 -11.936 4.252 1.00 0.00 O ATOM 786 OE2 GLU A 50 -12.958 -12.365 6.244 1.00 0.00 O ATOM 0 H GLU A 50 -10.196 -8.587 3.068 1.00 0.00 H new ATOM 0 HA GLU A 50 -9.907 -10.081 5.487 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -11.918 -10.024 3.927 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -10.960 -10.854 2.717 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -11.362 -12.854 3.673 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -10.741 -12.296 5.214 1.00 0.00 H new ATOM 793 N ASN A 51 -7.788 -10.654 3.100 1.00 0.00 N ATOM 794 CA ASN A 51 -6.527 -11.289 2.699 1.00 0.00 C ATOM 795 C ASN A 51 -5.310 -10.507 3.242 1.00 0.00 C ATOM 796 O ASN A 51 -4.201 -11.046 3.291 1.00 0.00 O ATOM 797 CB ASN A 51 -6.453 -11.373 1.160 1.00 0.00 C ATOM 798 CG ASN A 51 -7.575 -12.218 0.530 1.00 0.00 C ATOM 799 OD1 ASN A 51 -7.966 -13.258 1.051 1.00 0.00 O ATOM 800 ND2 ASN A 51 -8.100 -11.737 -0.606 1.00 0.00 N ATOM 0 H ASN A 51 -8.009 -9.845 2.519 1.00 0.00 H new ATOM 0 HA ASN A 51 -6.500 -12.293 3.122 1.00 0.00 H new ATOM 0 HB2 ASN A 51 -6.495 -10.365 0.748 1.00 0.00 H new ATOM 0 HB3 ASN A 51 -5.489 -11.794 0.874 1.00 0.00 H new ATOM 0 HD21 ASN A 51 -8.855 -12.240 -1.072 1.00 0.00 H new ATOM 0 HD22 ASN A 51 -7.744 -10.868 -1.004 1.00 0.00 H new ATOM 807 N VAL A 52 -5.513 -9.234 3.630 1.00 0.00 N ATOM 808 CA VAL A 52 -4.467 -8.291 4.056 1.00 0.00 C ATOM 809 C VAL A 52 -4.393 -8.238 5.597 1.00 0.00 C ATOM 810 O VAL A 52 -5.425 -8.301 6.269 1.00 0.00 O ATOM 811 CB VAL A 52 -4.742 -6.886 3.457 1.00 0.00 C ATOM 812 CG1 VAL A 52 -5.109 -5.858 4.544 1.00 0.00 C ATOM 813 CG2 VAL A 52 -3.537 -6.332 2.676 1.00 0.00 C ATOM 0 H VAL A 52 -6.445 -8.821 3.656 1.00 0.00 H new ATOM 0 HA VAL A 52 -3.501 -8.634 3.685 1.00 0.00 H new ATOM 0 HB VAL A 52 -5.582 -7.028 2.777 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -5.293 -4.889 4.081 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -6.007 -6.187 5.067 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -4.287 -5.770 5.254 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -3.783 -5.347 2.278 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -2.678 -6.250 3.342 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -3.296 -7.006 1.854 1.00 0.00 H new ATOM 823 N SER A 53 -3.174 -8.121 6.159 1.00 0.00 N ATOM 824 CA SER A 53 -2.912 -7.844 7.578 1.00 0.00 C ATOM 825 C SER A 53 -1.736 -6.858 7.766 1.00 0.00 C ATOM 826 O SER A 53 -0.896 -6.717 6.878 1.00 0.00 O ATOM 827 CB SER A 53 -2.639 -9.161 8.329 1.00 0.00 C ATOM 828 OG SER A 53 -1.259 -9.471 8.343 1.00 0.00 O ATOM 0 H SER A 53 -2.317 -8.221 5.615 1.00 0.00 H new ATOM 0 HA SER A 53 -3.800 -7.369 7.995 1.00 0.00 H new ATOM 0 HB2 SER A 53 -3.006 -9.081 9.352 1.00 0.00 H new ATOM 0 HB3 SER A 53 -3.191 -9.973 7.855 1.00 0.00 H new ATOM 0 HG SER A 53 -1.117 -10.311 8.828 1.00 0.00 H new ATOM 834 N PHE A 54 -1.711 -6.169 8.928 1.00 0.00 N ATOM 835 CA PHE A 54 -0.956 -4.931 9.172 1.00 0.00 C ATOM 836 C PHE A 54 0.190 -5.132 10.193 1.00 0.00 C ATOM 837 O PHE A 54 0.023 -5.779 11.227 1.00 0.00 O ATOM 838 CB PHE A 54 -1.912 -3.827 9.667 1.00 0.00 C ATOM 839 CG PHE A 54 -3.145 -3.610 8.800 1.00 0.00 C ATOM 840 CD1 PHE A 54 -4.316 -4.371 9.026 1.00 0.00 C ATOM 841 CD2 PHE A 54 -3.115 -2.671 7.745 1.00 0.00 C ATOM 842 CE1 PHE A 54 -5.420 -4.248 8.156 1.00 0.00 C ATOM 843 CE2 PHE A 54 -4.216 -2.558 6.866 1.00 0.00 C ATOM 844 CZ PHE A 54 -5.373 -3.334 7.083 1.00 0.00 C ATOM 0 H PHE A 54 -2.236 -6.475 9.747 1.00 0.00 H new ATOM 0 HA PHE A 54 -0.500 -4.634 8.227 1.00 0.00 H new ATOM 0 HB2 PHE A 54 -2.236 -4.074 10.678 1.00 0.00 H new ATOM 0 HB3 PHE A 54 -1.360 -2.889 9.729 1.00 0.00 H new ATOM 0 HD1 PHE A 54 -4.365 -5.048 9.866 1.00 0.00 H new ATOM 0 HD2 PHE A 54 -2.250 -2.039 7.610 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -6.301 -4.854 8.312 1.00 0.00 H new ATOM 0 HE2 PHE A 54 -4.171 -1.878 6.029 1.00 0.00 H new ATOM 0 HZ PHE A 54 -6.224 -3.228 6.427 1.00 0.00 H new ATOM 854 N TYR A 55 1.369 -4.561 9.884 1.00 0.00 N ATOM 855 CA TYR A 55 2.574 -4.441 10.711 1.00 0.00 C ATOM 856 C TYR A 55 2.785 -2.992 11.217 1.00 0.00 C ATOM 857 O TYR A 55 2.021 -2.082 10.903 1.00 0.00 O ATOM 858 CB TYR A 55 3.813 -4.869 9.892 1.00 0.00 C ATOM 859 CG TYR A 55 3.641 -6.158 9.102 1.00 0.00 C ATOM 860 CD1 TYR A 55 2.906 -6.187 7.897 1.00 0.00 C ATOM 861 CD2 TYR A 55 4.207 -7.361 9.599 1.00 0.00 C ATOM 862 CE1 TYR A 55 2.709 -7.404 7.211 1.00 0.00 C ATOM 863 CE2 TYR A 55 3.988 -8.581 8.927 1.00 0.00 C ATOM 864 CZ TYR A 55 3.250 -8.602 7.723 1.00 0.00 C ATOM 865 OH TYR A 55 3.059 -9.777 7.054 1.00 0.00 O ATOM 0 H TYR A 55 1.510 -4.136 8.968 1.00 0.00 H new ATOM 0 HA TYR A 55 2.443 -5.091 11.576 1.00 0.00 H new ATOM 0 HB2 TYR A 55 4.069 -4.067 9.200 1.00 0.00 H new ATOM 0 HB3 TYR A 55 4.658 -4.985 10.571 1.00 0.00 H new ATOM 0 HD1 TYR A 55 2.492 -5.273 7.498 1.00 0.00 H new ATOM 0 HD2 TYR A 55 4.808 -7.342 10.496 1.00 0.00 H new ATOM 0 HE1 TYR A 55 2.143 -7.418 6.292 1.00 0.00 H new ATOM 0 HE2 TYR A 55 4.385 -9.500 9.333 1.00 0.00 H new ATOM 0 HH TYR A 55 3.345 -9.673 6.122 1.00 0.00 H new ATOM 875 N ALA A 56 3.878 -2.806 11.997 1.00 0.00 N ATOM 876 CA ALA A 56 4.491 -1.515 12.331 1.00 0.00 C ATOM 877 C ALA A 56 5.301 -0.950 11.144 1.00 0.00 C ATOM 878 O ALA A 56 5.237 0.251 10.867 1.00 0.00 O ATOM 879 CB ALA A 56 5.391 -1.672 13.568 1.00 0.00 C ATOM 0 H ALA A 56 4.371 -3.590 12.424 1.00 0.00 H new ATOM 0 HA ALA A 56 3.694 -0.806 12.552 1.00 0.00 H new ATOM 0 HB1 ALA A 56 5.844 -0.711 13.813 1.00 0.00 H new ATOM 0 HB2 ALA A 56 4.793 -2.016 14.412 1.00 0.00 H new ATOM 0 HB3 ALA A 56 6.175 -2.400 13.358 1.00 0.00 H new ATOM 885 N ASN A 57 6.078 -1.807 10.453 1.00 0.00 N ATOM 886 CA ASN A 57 6.973 -1.440 9.346 1.00 0.00 C ATOM 887 C ASN A 57 7.329 -2.669 8.478 1.00 0.00 C ATOM 888 O ASN A 57 6.917 -3.790 8.777 1.00 0.00 O ATOM 889 CB ASN A 57 8.264 -0.803 9.905 1.00 0.00 C ATOM 890 CG ASN A 57 9.097 -1.768 10.757 1.00 0.00 C ATOM 891 OD1 ASN A 57 9.429 -2.867 10.315 1.00 0.00 O ATOM 892 ND2 ASN A 57 9.443 -1.358 11.979 1.00 0.00 N ATOM 0 H ASN A 57 6.098 -2.806 10.659 1.00 0.00 H new ATOM 0 HA ASN A 57 6.452 -0.720 8.715 1.00 0.00 H new ATOM 0 HB2 ASN A 57 8.873 -0.444 9.075 1.00 0.00 H new ATOM 0 HB3 ASN A 57 8.001 0.067 10.507 1.00 0.00 H new ATOM 0 HD21 ASN A 57 10.002 -1.963 12.581 1.00 0.00 H new ATOM 0 HD22 ASN A 57 9.149 -0.439 12.311 1.00 0.00 H new ATOM 899 N ALA A 58 8.109 -2.437 7.402 1.00 0.00 N ATOM 900 CA ALA A 58 8.365 -3.371 6.299 1.00 0.00 C ATOM 901 C ALA A 58 9.184 -4.595 6.766 1.00 0.00 C ATOM 902 O ALA A 58 9.062 -5.675 6.183 1.00 0.00 O ATOM 903 CB ALA A 58 9.101 -2.639 5.163 1.00 0.00 C ATOM 0 H ALA A 58 8.598 -1.550 7.278 1.00 0.00 H new ATOM 0 HA ALA A 58 7.405 -3.739 5.936 1.00 0.00 H new ATOM 0 HB1 ALA A 58 9.290 -3.334 4.345 1.00 0.00 H new ATOM 0 HB2 ALA A 58 8.486 -1.814 4.803 1.00 0.00 H new ATOM 0 HB3 ALA A 58 10.049 -2.250 5.535 1.00 0.00 H new ATOM 909 N SER A 59 10.029 -4.423 7.800 1.00 0.00 N ATOM 910 CA SER A 59 10.922 -5.447 8.366 1.00 0.00 C ATOM 911 C SER A 59 10.140 -6.547 9.116 1.00 0.00 C ATOM 912 O SER A 59 10.549 -7.709 9.112 1.00 0.00 O ATOM 913 CB SER A 59 11.968 -4.786 9.284 1.00 0.00 C ATOM 914 OG SER A 59 13.127 -5.586 9.417 1.00 0.00 O ATOM 0 H SER A 59 10.110 -3.528 8.283 1.00 0.00 H new ATOM 0 HA SER A 59 11.437 -5.936 7.539 1.00 0.00 H new ATOM 0 HB2 SER A 59 12.243 -3.812 8.880 1.00 0.00 H new ATOM 0 HB3 SER A 59 11.531 -4.612 10.267 1.00 0.00 H new ATOM 0 HG SER A 59 13.770 -5.136 10.004 1.00 0.00 H new ATOM 920 N GLU A 60 9.025 -6.171 9.769 1.00 0.00 N ATOM 921 CA GLU A 60 8.035 -7.078 10.376 1.00 0.00 C ATOM 922 C GLU A 60 7.342 -7.915 9.277 1.00 0.00 C ATOM 923 O GLU A 60 7.099 -9.111 9.438 1.00 0.00 O ATOM 924 CB GLU A 60 7.008 -6.270 11.197 1.00 0.00 C ATOM 925 CG GLU A 60 6.809 -6.830 12.619 1.00 0.00 C ATOM 926 CD GLU A 60 6.385 -5.781 13.654 1.00 0.00 C ATOM 927 OE1 GLU A 60 7.306 -5.132 14.198 1.00 0.00 O ATOM 928 OE2 GLU A 60 5.165 -5.636 13.890 1.00 0.00 O ATOM 0 H GLU A 60 8.780 -5.189 9.893 1.00 0.00 H new ATOM 0 HA GLU A 60 8.542 -7.764 11.054 1.00 0.00 H new ATOM 0 HB2 GLU A 60 7.337 -5.233 11.262 1.00 0.00 H new ATOM 0 HB3 GLU A 60 6.051 -6.269 10.674 1.00 0.00 H new ATOM 0 HG2 GLU A 60 6.055 -7.616 12.585 1.00 0.00 H new ATOM 0 HG3 GLU A 60 7.739 -7.294 12.948 1.00 0.00 H new ATOM 935 N ALA A 61 7.046 -7.257 8.131 1.00 0.00 N ATOM 936 CA ALA A 61 6.483 -7.856 6.914 1.00 0.00 C ATOM 937 C ALA A 61 7.517 -8.763 6.209 1.00 0.00 C ATOM 938 O ALA A 61 7.155 -9.800 5.651 1.00 0.00 O ATOM 939 CB ALA A 61 5.998 -6.748 5.966 1.00 0.00 C ATOM 0 H ALA A 61 7.202 -6.254 8.033 1.00 0.00 H new ATOM 0 HA ALA A 61 5.635 -8.480 7.195 1.00 0.00 H new ATOM 0 HB1 ALA A 61 5.581 -7.197 5.065 1.00 0.00 H new ATOM 0 HB2 ALA A 61 5.231 -6.154 6.463 1.00 0.00 H new ATOM 0 HB3 ALA A 61 6.837 -6.106 5.697 1.00 0.00 H new ATOM 945 N LEU A 62 8.804 -8.373 6.257 1.00 0.00 N ATOM 946 CA LEU A 62 9.980 -9.201 5.937 1.00 0.00 C ATOM 947 C LEU A 62 10.104 -10.371 6.938 1.00 0.00 C ATOM 948 O LEU A 62 10.470 -11.487 6.569 1.00 0.00 O ATOM 949 CB LEU A 62 11.257 -8.335 5.973 1.00 0.00 C ATOM 950 CG LEU A 62 11.922 -8.062 4.606 1.00 0.00 C ATOM 951 CD1 LEU A 62 13.085 -7.076 4.798 1.00 0.00 C ATOM 952 CD2 LEU A 62 12.456 -9.345 3.948 1.00 0.00 C ATOM 0 H LEU A 62 9.064 -7.426 6.533 1.00 0.00 H new ATOM 0 HA LEU A 62 9.857 -9.613 4.936 1.00 0.00 H new ATOM 0 HB2 LEU A 62 11.012 -7.378 6.434 1.00 0.00 H new ATOM 0 HB3 LEU A 62 11.986 -8.823 6.620 1.00 0.00 H new ATOM 0 HG LEU A 62 11.160 -7.644 3.948 1.00 0.00 H new ATOM 0 HD11 LEU A 62 13.558 -6.880 3.836 1.00 0.00 H new ATOM 0 HD12 LEU A 62 12.706 -6.142 5.213 1.00 0.00 H new ATOM 0 HD13 LEU A 62 13.817 -7.506 5.481 1.00 0.00 H new ATOM 0 HD21 LEU A 62 12.914 -9.099 2.990 1.00 0.00 H new ATOM 0 HD22 LEU A 62 13.200 -9.805 4.598 1.00 0.00 H new ATOM 0 HD23 LEU A 62 11.633 -10.042 3.789 1.00 0.00 H new ATOM 964 N ALA A 63 9.771 -10.091 8.219 1.00 0.00 N ATOM 965 CA ALA A 63 9.631 -11.058 9.315 1.00 0.00 C ATOM 966 C ALA A 63 8.497 -12.069 9.036 1.00 0.00 C ATOM 967 O ALA A 63 8.495 -13.168 9.596 1.00 0.00 O ATOM 968 CB ALA A 63 9.374 -10.317 10.637 1.00 0.00 C ATOM 0 H ALA A 63 9.585 -9.136 8.524 1.00 0.00 H new ATOM 0 HA ALA A 63 10.562 -11.620 9.392 1.00 0.00 H new ATOM 0 HB1 ALA A 63 9.271 -11.041 11.446 1.00 0.00 H new ATOM 0 HB2 ALA A 63 10.211 -9.652 10.850 1.00 0.00 H new ATOM 0 HB3 ALA A 63 8.458 -9.733 10.554 1.00 0.00 H new ATOM 974 N ALA A 64 7.527 -11.691 8.183 1.00 0.00 N ATOM 975 CA ALA A 64 6.485 -12.570 7.631 1.00 0.00 C ATOM 976 C ALA A 64 7.025 -13.419 6.458 1.00 0.00 C ATOM 977 O ALA A 64 6.428 -14.434 6.095 1.00 0.00 O ATOM 978 CB ALA A 64 5.281 -11.729 7.176 1.00 0.00 C ATOM 0 H ALA A 64 7.446 -10.731 7.849 1.00 0.00 H new ATOM 0 HA ALA A 64 6.168 -13.257 8.415 1.00 0.00 H new ATOM 0 HB1 ALA A 64 4.512 -12.385 6.768 1.00 0.00 H new ATOM 0 HB2 ALA A 64 4.877 -11.182 8.028 1.00 0.00 H new ATOM 0 HB3 ALA A 64 5.599 -11.023 6.409 1.00 0.00 H new ATOM 984 N GLY A 65 8.171 -13.002 5.884 1.00 0.00 N ATOM 985 CA GLY A 65 8.830 -13.619 4.726 1.00 0.00 C ATOM 986 C GLY A 65 8.183 -13.186 3.394 1.00 0.00 C ATOM 987 O GLY A 65 8.085 -13.984 2.461 1.00 0.00 O ATOM 0 H GLY A 65 8.681 -12.191 6.233 1.00 0.00 H new ATOM 0 HA2 GLY A 65 9.885 -13.347 4.722 1.00 0.00 H new ATOM 0 HA3 GLY A 65 8.781 -14.704 4.817 1.00 0.00 H new ATOM 991 N PHE A 66 7.737 -11.917 3.312 1.00 0.00 N ATOM 992 CA PHE A 66 7.173 -11.283 2.112 1.00 0.00 C ATOM 993 C PHE A 66 8.237 -10.432 1.386 1.00 0.00 C ATOM 994 O PHE A 66 9.305 -10.169 1.941 1.00 0.00 O ATOM 995 CB PHE A 66 5.963 -10.406 2.495 1.00 0.00 C ATOM 996 CG PHE A 66 4.769 -11.154 3.072 1.00 0.00 C ATOM 997 CD1 PHE A 66 4.550 -12.510 2.737 1.00 0.00 C ATOM 998 CD2 PHE A 66 3.872 -10.498 3.949 1.00 0.00 C ATOM 999 CE1 PHE A 66 3.478 -13.220 3.321 1.00 0.00 C ATOM 1000 CE2 PHE A 66 2.792 -11.204 4.518 1.00 0.00 C ATOM 1001 CZ PHE A 66 2.593 -12.565 4.201 1.00 0.00 C ATOM 0 H PHE A 66 7.762 -11.285 4.112 1.00 0.00 H new ATOM 0 HA PHE A 66 6.843 -12.069 1.433 1.00 0.00 H new ATOM 0 HB2 PHE A 66 6.290 -9.663 3.222 1.00 0.00 H new ATOM 0 HB3 PHE A 66 5.635 -9.862 1.609 1.00 0.00 H new ATOM 0 HD1 PHE A 66 5.204 -13.004 2.033 1.00 0.00 H new ATOM 0 HD2 PHE A 66 4.015 -9.453 4.183 1.00 0.00 H new ATOM 0 HE1 PHE A 66 3.336 -14.266 3.093 1.00 0.00 H new ATOM 0 HE2 PHE A 66 2.117 -10.703 5.196 1.00 0.00 H new ATOM 0 HZ PHE A 66 1.763 -13.104 4.633 1.00 0.00 H new ATOM 1011 N ARG A 67 7.947 -10.016 0.138 1.00 0.00 N ATOM 1012 CA ARG A 67 8.787 -9.140 -0.690 1.00 0.00 C ATOM 1013 C ARG A 67 8.095 -7.779 -0.956 1.00 0.00 C ATOM 1014 O ARG A 67 6.866 -7.712 -0.889 1.00 0.00 O ATOM 1015 CB ARG A 67 9.107 -9.854 -2.023 1.00 0.00 C ATOM 1016 CG ARG A 67 7.946 -10.729 -2.506 1.00 0.00 C ATOM 1017 CD ARG A 67 8.373 -12.118 -2.996 1.00 0.00 C ATOM 1018 NE ARG A 67 8.240 -12.184 -4.459 1.00 0.00 N ATOM 1019 CZ ARG A 67 9.242 -12.260 -5.350 1.00 0.00 C ATOM 1020 NH1 ARG A 67 10.525 -12.273 -4.959 1.00 0.00 N ATOM 1021 NH2 ARG A 67 8.943 -12.325 -6.655 1.00 0.00 N ATOM 0 H ARG A 67 7.087 -10.294 -0.336 1.00 0.00 H new ATOM 0 HA ARG A 67 9.713 -8.935 -0.153 1.00 0.00 H new ATOM 0 HB2 ARG A 67 9.340 -9.110 -2.785 1.00 0.00 H new ATOM 0 HB3 ARG A 67 9.997 -10.471 -1.898 1.00 0.00 H new ATOM 0 HG2 ARG A 67 7.230 -10.846 -1.692 1.00 0.00 H new ATOM 0 HG3 ARG A 67 7.428 -10.213 -3.315 1.00 0.00 H new ATOM 0 HD2 ARG A 67 9.404 -12.317 -2.705 1.00 0.00 H new ATOM 0 HD3 ARG A 67 7.756 -12.886 -2.529 1.00 0.00 H new ATOM 0 HE ARG A 67 7.292 -12.171 -4.835 1.00 0.00 H new ATOM 0 HH11 ARG A 67 10.756 -12.225 -3.967 1.00 0.00 H new ATOM 0 HH12 ARG A 67 11.269 -12.331 -5.654 1.00 0.00 H new ATOM 0 HH21 ARG A 67 7.968 -12.316 -6.956 1.00 0.00 H new ATOM 0 HH22 ARG A 67 9.690 -12.383 -7.347 1.00 0.00 H new ATOM 1035 N PRO A 68 8.845 -6.682 -1.218 1.00 0.00 N ATOM 1036 CA PRO A 68 8.331 -5.306 -1.333 1.00 0.00 C ATOM 1037 C PRO A 68 7.611 -4.986 -2.662 1.00 0.00 C ATOM 1038 O PRO A 68 8.237 -5.000 -3.724 1.00 0.00 O ATOM 1039 CB PRO A 68 9.543 -4.383 -1.114 1.00 0.00 C ATOM 1040 CG PRO A 68 10.715 -5.305 -0.773 1.00 0.00 C ATOM 1041 CD PRO A 68 10.298 -6.639 -1.375 1.00 0.00 C ATOM 0 HA PRO A 68 7.550 -5.158 -0.587 1.00 0.00 H new ATOM 0 HB2 PRO A 68 9.754 -3.797 -2.008 1.00 0.00 H new ATOM 0 HB3 PRO A 68 9.355 -3.676 -0.306 1.00 0.00 H new ATOM 0 HG2 PRO A 68 11.649 -4.944 -1.203 1.00 0.00 H new ATOM 0 HG3 PRO A 68 10.868 -5.380 0.304 1.00 0.00 H new ATOM 0 HD2 PRO A 68 10.585 -6.706 -2.425 1.00 0.00 H new ATOM 0 HD3 PRO A 68 10.776 -7.472 -0.860 1.00 0.00 H new ATOM 1049 N CYS A 69 6.300 -4.686 -2.599 1.00 0.00 N ATOM 1050 CA CYS A 69 5.447 -4.253 -3.718 1.00 0.00 C ATOM 1051 C CYS A 69 6.144 -3.146 -4.538 1.00 0.00 C ATOM 1052 O CYS A 69 6.841 -2.301 -3.965 1.00 0.00 O ATOM 1053 CB CYS A 69 4.080 -3.809 -3.146 1.00 0.00 C ATOM 1054 SG CYS A 69 2.960 -3.078 -4.386 1.00 0.00 S ATOM 0 H CYS A 69 5.783 -4.742 -1.722 1.00 0.00 H new ATOM 0 HA CYS A 69 5.276 -5.076 -4.412 1.00 0.00 H new ATOM 0 HB2 CYS A 69 3.590 -4.671 -2.692 1.00 0.00 H new ATOM 0 HB3 CYS A 69 4.249 -3.083 -2.351 1.00 0.00 H new ATOM 0 HG CYS A 69 2.521 -1.933 -3.953 1.00 0.00 H new ATOM 1059 N LYS A 70 5.981 -3.154 -5.875 1.00 0.00 N ATOM 1060 CA LYS A 70 6.783 -2.383 -6.836 1.00 0.00 C ATOM 1061 C LYS A 70 6.288 -0.921 -6.927 1.00 0.00 C ATOM 1062 O LYS A 70 6.727 -0.176 -7.808 1.00 0.00 O ATOM 1063 CB LYS A 70 6.746 -3.077 -8.215 1.00 0.00 C ATOM 1064 CG LYS A 70 7.700 -2.424 -9.229 1.00 0.00 C ATOM 1065 CD LYS A 70 8.045 -3.357 -10.399 1.00 0.00 C ATOM 1066 CE LYS A 70 8.712 -4.635 -9.869 1.00 0.00 C ATOM 1067 NZ LYS A 70 9.574 -5.268 -10.881 1.00 0.00 N ATOM 0 H LYS A 70 5.262 -3.718 -6.328 1.00 0.00 H new ATOM 0 HA LYS A 70 7.816 -2.350 -6.490 1.00 0.00 H new ATOM 0 HB2 LYS A 70 7.011 -4.128 -8.097 1.00 0.00 H new ATOM 0 HB3 LYS A 70 5.729 -3.047 -8.606 1.00 0.00 H new ATOM 0 HG2 LYS A 70 7.244 -1.513 -9.617 1.00 0.00 H new ATOM 0 HG3 LYS A 70 8.618 -2.129 -8.721 1.00 0.00 H new ATOM 0 HD2 LYS A 70 7.141 -3.611 -10.952 1.00 0.00 H new ATOM 0 HD3 LYS A 70 8.713 -2.850 -11.095 1.00 0.00 H new ATOM 0 HE2 LYS A 70 9.305 -4.395 -8.987 1.00 0.00 H new ATOM 0 HE3 LYS A 70 7.944 -5.341 -9.554 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 10.004 -6.127 -10.482 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 9.004 -5.521 -11.713 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 10.323 -4.604 -11.163 1.00 0.00 H new ATOM 1081 N ARG A 71 5.365 -0.519 -6.035 1.00 0.00 N ATOM 1082 CA ARG A 71 4.551 0.705 -6.101 1.00 0.00 C ATOM 1083 C ARG A 71 4.610 1.492 -4.774 1.00 0.00 C ATOM 1084 O ARG A 71 4.687 2.721 -4.784 1.00 0.00 O ATOM 1085 CB ARG A 71 3.099 0.307 -6.461 1.00 0.00 C ATOM 1086 CG ARG A 71 2.461 1.260 -7.480 1.00 0.00 C ATOM 1087 CD ARG A 71 1.244 0.663 -8.201 1.00 0.00 C ATOM 1088 NE ARG A 71 1.112 -0.779 -7.946 1.00 0.00 N ATOM 1089 CZ ARG A 71 1.013 -1.750 -8.872 1.00 0.00 C ATOM 1090 NH1 ARG A 71 0.930 -1.468 -10.181 1.00 0.00 N ATOM 1091 NH2 ARG A 71 1.000 -3.033 -8.478 1.00 0.00 N ATOM 0 H ARG A 71 5.157 -1.071 -5.203 1.00 0.00 H new ATOM 0 HA ARG A 71 4.948 1.368 -6.870 1.00 0.00 H new ATOM 0 HB2 ARG A 71 3.093 -0.706 -6.863 1.00 0.00 H new ATOM 0 HB3 ARG A 71 2.495 0.293 -5.554 1.00 0.00 H new ATOM 0 HG2 ARG A 71 2.158 2.174 -6.970 1.00 0.00 H new ATOM 0 HG3 ARG A 71 3.210 1.541 -8.221 1.00 0.00 H new ATOM 0 HD2 ARG A 71 0.339 1.175 -7.872 1.00 0.00 H new ATOM 0 HD3 ARG A 71 1.336 0.836 -9.273 1.00 0.00 H new ATOM 0 HE ARG A 71 1.094 -1.073 -6.969 1.00 0.00 H new ATOM 0 HH11 ARG A 71 0.941 -0.498 -10.495 1.00 0.00 H new ATOM 0 HH12 ARG A 71 0.856 -2.224 -10.862 1.00 0.00 H new ATOM 0 HH21 ARG A 71 1.065 -3.263 -7.486 1.00 0.00 H new ATOM 0 HH22 ARG A 71 0.925 -3.778 -9.170 1.00 0.00 H new ATOM 1105 N CYS A 72 4.551 0.778 -3.632 1.00 0.00 N ATOM 1106 CA CYS A 72 4.445 1.318 -2.266 1.00 0.00 C ATOM 1107 C CYS A 72 5.773 1.176 -1.493 1.00 0.00 C ATOM 1108 O CYS A 72 6.416 2.178 -1.173 1.00 0.00 O ATOM 1109 CB CYS A 72 3.278 0.610 -1.544 1.00 0.00 C ATOM 1110 SG CYS A 72 1.916 0.272 -2.699 1.00 0.00 S ATOM 0 H CYS A 72 4.577 -0.242 -3.640 1.00 0.00 H new ATOM 0 HA CYS A 72 4.239 2.387 -2.314 1.00 0.00 H new ATOM 0 HB2 CYS A 72 3.629 -0.324 -1.105 1.00 0.00 H new ATOM 0 HB3 CYS A 72 2.920 1.233 -0.724 1.00 0.00 H new ATOM 0 HG CYS A 72 1.220 -0.737 -2.266 1.00 0.00 H new ATOM 1115 N GLN A 73 6.169 -0.071 -1.172 1.00 0.00 N ATOM 1116 CA GLN A 73 7.203 -0.400 -0.182 1.00 0.00 C ATOM 1117 C GLN A 73 8.496 0.410 -0.461 1.00 0.00 C ATOM 1118 O GLN A 73 9.010 1.046 0.462 1.00 0.00 O ATOM 1119 CB GLN A 73 7.460 -1.921 -0.261 1.00 0.00 C ATOM 1120 CG GLN A 73 7.488 -2.622 1.113 1.00 0.00 C ATOM 1121 CD GLN A 73 8.075 -1.774 2.252 1.00 0.00 C ATOM 1122 OE1 GLN A 73 9.293 -1.664 2.361 1.00 0.00 O ATOM 1123 NE2 GLN A 73 7.234 -1.167 3.098 1.00 0.00 N ATOM 0 H GLN A 73 5.764 -0.899 -1.609 1.00 0.00 H new ATOM 0 HA GLN A 73 6.874 -0.135 0.823 1.00 0.00 H new ATOM 0 HB2 GLN A 73 6.685 -2.379 -0.876 1.00 0.00 H new ATOM 0 HB3 GLN A 73 8.411 -2.093 -0.765 1.00 0.00 H new ATOM 0 HG2 GLN A 73 6.471 -2.911 1.380 1.00 0.00 H new ATOM 0 HG3 GLN A 73 8.068 -3.541 1.026 1.00 0.00 H new ATOM 0 HE21 GLN A 73 6.227 -1.277 2.982 1.00 0.00 H new ATOM 0 HE22 GLN A 73 7.601 -0.594 3.858 1.00 0.00 H new