USER MOD reduce.3.24.130724 H: found=0, std=0, add=475, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 473 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 55 THR OG1 : rot 37:sc= 0.511 USER MOD Set 1.2: A 60 GLN : amide:sc= -0.781 K(o=-0.27,f=-1.9!) USER MOD Set 2.1: A 36 SER OG : rot -82:sc= 0.785 USER MOD Set 2.2: A 37 ASN :FLIP amide:sc= 0.616 F(o=-2.1,f=1.4) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc=-0.00643 X(o=-0.0064,f=-0.36) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -0.935 K(o=-0.93,f=-4.1!) USER MOD Single : A 31 THR OG1 : rot -65:sc= 0.774 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot -31:sc= 0.0416 USER MOD Single : A 35 CYS SG : rot 180:sc= 0.02 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 LYS NZ :NH3+ -104:sc= 0.242 (180deg=0) USER MOD Single : A 62 HIS : no HE2:sc= -10.7! C(o=-11!,f=-14!) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 68 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 176 N CYS A 12 -0.805 -8.973 -6.496 1.00 0.00 N ATOM 177 CA CYS A 12 -0.004 -9.221 -7.693 1.00 0.00 C ATOM 178 C CYS A 12 1.007 -10.332 -7.437 1.00 0.00 C ATOM 179 O CYS A 12 1.121 -10.847 -6.325 1.00 0.00 O ATOM 180 CB CYS A 12 0.762 -7.961 -8.095 1.00 0.00 C ATOM 181 SG CYS A 12 -0.400 -6.619 -8.455 1.00 0.00 S ATOM 0 HA CYS A 12 -0.685 -9.514 -8.492 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.436 -7.664 -7.292 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.379 -8.164 -8.971 1.00 0.00 H new ATOM 186 N PHE A 13 1.755 -10.679 -8.480 1.00 0.00 N ATOM 187 CA PHE A 13 2.775 -11.715 -8.363 1.00 0.00 C ATOM 188 C PHE A 13 4.095 -11.080 -7.943 1.00 0.00 C ATOM 189 O PHE A 13 4.765 -11.546 -7.021 1.00 0.00 O ATOM 190 CB PHE A 13 2.974 -12.431 -9.699 1.00 0.00 C ATOM 191 CG PHE A 13 2.043 -13.618 -9.780 1.00 0.00 C ATOM 192 CD1 PHE A 13 0.661 -13.418 -9.866 1.00 0.00 C ATOM 193 CD2 PHE A 13 2.564 -14.917 -9.769 1.00 0.00 C ATOM 194 CE1 PHE A 13 -0.202 -14.519 -9.942 1.00 0.00 C ATOM 195 CE2 PHE A 13 1.702 -16.018 -9.845 1.00 0.00 C ATOM 196 CZ PHE A 13 0.319 -15.818 -9.931 1.00 0.00 C ATOM 0 H PHE A 13 1.675 -10.262 -9.408 1.00 0.00 H new ATOM 0 HA PHE A 13 2.448 -12.439 -7.617 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.778 -11.745 -10.523 1.00 0.00 H new ATOM 0 HB3 PHE A 13 4.009 -12.760 -9.797 1.00 0.00 H new ATOM 0 HD1 PHE A 13 0.260 -12.415 -9.874 1.00 0.00 H new ATOM 0 HD2 PHE A 13 3.631 -15.070 -9.702 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -1.269 -14.365 -10.009 1.00 0.00 H new ATOM 0 HE2 PHE A 13 2.104 -17.020 -9.837 1.00 0.00 H new ATOM 0 HZ PHE A 13 -0.346 -16.667 -9.989 1.00 0.00 H new ATOM 206 N SER A 14 4.449 -10.002 -8.634 1.00 0.00 N ATOM 207 CA SER A 14 5.684 -9.285 -8.337 1.00 0.00 C ATOM 208 C SER A 14 5.360 -7.884 -7.830 1.00 0.00 C ATOM 209 O SER A 14 4.659 -7.118 -8.490 1.00 0.00 O ATOM 210 CB SER A 14 6.552 -9.173 -9.588 1.00 0.00 C ATOM 211 OG SER A 14 7.331 -10.354 -9.728 1.00 0.00 O ATOM 0 H SER A 14 3.902 -9.607 -9.399 1.00 0.00 H new ATOM 0 HA SER A 14 6.228 -9.840 -7.572 1.00 0.00 H new ATOM 0 HB2 SER A 14 5.925 -9.031 -10.468 1.00 0.00 H new ATOM 0 HB3 SER A 14 7.202 -8.301 -9.516 1.00 0.00 H new ATOM 0 HG SER A 14 7.888 -10.285 -10.531 1.00 0.00 H new ATOM 217 N PHE A 15 5.866 -7.560 -6.644 1.00 0.00 N ATOM 218 CA PHE A 15 5.611 -6.249 -6.053 1.00 0.00 C ATOM 219 C PHE A 15 6.719 -5.267 -6.412 1.00 0.00 C ATOM 220 O PHE A 15 7.655 -5.599 -7.142 1.00 0.00 O ATOM 221 CB PHE A 15 5.510 -6.363 -4.524 1.00 0.00 C ATOM 222 CG PHE A 15 4.264 -7.137 -4.089 1.00 0.00 C ATOM 223 CD1 PHE A 15 3.396 -7.741 -5.024 1.00 0.00 C ATOM 224 CD2 PHE A 15 3.985 -7.250 -2.721 1.00 0.00 C ATOM 225 CE1 PHE A 15 2.270 -8.445 -4.586 1.00 0.00 C ATOM 226 CE2 PHE A 15 2.856 -7.955 -2.287 1.00 0.00 C ATOM 227 CZ PHE A 15 1.999 -8.553 -3.218 1.00 0.00 C ATOM 0 H PHE A 15 6.448 -8.178 -6.078 1.00 0.00 H new ATOM 0 HA PHE A 15 4.667 -5.880 -6.454 1.00 0.00 H new ATOM 0 HB2 PHE A 15 6.399 -6.861 -4.138 1.00 0.00 H new ATOM 0 HB3 PHE A 15 5.488 -5.365 -4.086 1.00 0.00 H new ATOM 0 HD1 PHE A 15 3.602 -7.659 -6.081 1.00 0.00 H new ATOM 0 HD2 PHE A 15 4.643 -6.791 -1.998 1.00 0.00 H new ATOM 0 HE1 PHE A 15 1.609 -8.906 -5.305 1.00 0.00 H new ATOM 0 HE2 PHE A 15 2.646 -8.038 -1.231 1.00 0.00 H new ATOM 0 HZ PHE A 15 1.129 -9.097 -2.881 1.00 0.00 H new ATOM 237 N ALA A 16 6.600 -4.050 -5.891 1.00 0.00 N ATOM 238 CA ALA A 16 7.590 -3.012 -6.159 1.00 0.00 C ATOM 239 C ALA A 16 8.713 -3.058 -5.120 1.00 0.00 C ATOM 240 O ALA A 16 9.043 -2.055 -4.486 1.00 0.00 O ATOM 241 CB ALA A 16 6.930 -1.629 -6.132 1.00 0.00 C ATOM 0 H ALA A 16 5.833 -3.759 -5.285 1.00 0.00 H new ATOM 0 HA ALA A 16 8.012 -3.193 -7.148 1.00 0.00 H new ATOM 0 HB1 ALA A 16 7.680 -0.864 -6.333 1.00 0.00 H new ATOM 0 HB2 ALA A 16 6.151 -1.583 -6.893 1.00 0.00 H new ATOM 0 HB3 ALA A 16 6.489 -1.455 -5.150 1.00 0.00 H new ATOM 247 N GLU A 17 9.301 -4.240 -4.954 1.00 0.00 N ATOM 248 CA GLU A 17 10.385 -4.407 -3.991 1.00 0.00 C ATOM 249 C GLU A 17 11.741 -4.350 -4.692 1.00 0.00 C ATOM 250 O GLU A 17 12.688 -5.034 -4.302 1.00 0.00 O ATOM 251 CB GLU A 17 10.253 -5.749 -3.267 1.00 0.00 C ATOM 252 CG GLU A 17 9.312 -5.594 -2.071 1.00 0.00 C ATOM 253 CD GLU A 17 9.059 -6.960 -1.441 1.00 0.00 C ATOM 254 OE1 GLU A 17 10.008 -7.546 -0.948 1.00 0.00 O ATOM 255 OE2 GLU A 17 7.921 -7.398 -1.461 1.00 0.00 O ATOM 0 H GLU A 17 9.049 -5.085 -5.466 1.00 0.00 H new ATOM 0 HA GLU A 17 10.319 -3.594 -3.267 1.00 0.00 H new ATOM 0 HB2 GLU A 17 9.868 -6.506 -3.950 1.00 0.00 H new ATOM 0 HB3 GLU A 17 11.232 -6.091 -2.931 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.749 -4.918 -1.336 1.00 0.00 H new ATOM 0 HG3 GLU A 17 8.370 -5.150 -2.392 1.00 0.00 H new ATOM 262 N GLN A 18 11.825 -3.523 -5.732 1.00 0.00 N ATOM 263 CA GLN A 18 13.070 -3.383 -6.481 1.00 0.00 C ATOM 264 C GLN A 18 13.631 -1.970 -6.329 1.00 0.00 C ATOM 265 O GLN A 18 14.311 -1.460 -7.221 1.00 0.00 O ATOM 266 CB GLN A 18 12.838 -3.669 -7.966 1.00 0.00 C ATOM 267 CG GLN A 18 11.716 -2.771 -8.491 1.00 0.00 C ATOM 268 CD GLN A 18 11.692 -2.824 -10.015 1.00 0.00 C ATOM 269 OE1 GLN A 18 12.722 -2.650 -10.665 1.00 0.00 O ATOM 270 NE2 GLN A 18 10.564 -3.057 -10.629 1.00 0.00 N ATOM 0 H GLN A 18 11.055 -2.946 -6.072 1.00 0.00 H new ATOM 0 HA GLN A 18 13.784 -4.102 -6.080 1.00 0.00 H new ATOM 0 HB2 GLN A 18 13.754 -3.490 -8.529 1.00 0.00 H new ATOM 0 HB3 GLN A 18 12.576 -4.717 -8.108 1.00 0.00 H new ATOM 0 HG2 GLN A 18 10.757 -3.098 -8.090 1.00 0.00 H new ATOM 0 HG3 GLN A 18 11.869 -1.746 -8.155 1.00 0.00 H new ATOM 0 HE21 GLN A 18 9.710 -3.201 -10.090 1.00 0.00 H new ATOM 0 HE22 GLN A 18 10.536 -3.095 -11.648 1.00 0.00 H new ATOM 279 N GLU A 19 13.344 -1.345 -5.189 1.00 0.00 N ATOM 280 CA GLU A 19 13.828 0.009 -4.929 1.00 0.00 C ATOM 281 C GLU A 19 13.303 0.983 -5.984 1.00 0.00 C ATOM 282 O GLU A 19 14.022 1.868 -6.450 1.00 0.00 O ATOM 283 CB GLU A 19 15.360 0.037 -4.933 1.00 0.00 C ATOM 284 CG GLU A 19 15.857 1.068 -3.917 1.00 0.00 C ATOM 285 CD GLU A 19 15.989 2.428 -4.594 1.00 0.00 C ATOM 286 OE1 GLU A 19 16.728 2.518 -5.560 1.00 0.00 O ATOM 287 OE2 GLU A 19 15.348 3.360 -4.136 1.00 0.00 O ATOM 0 H GLU A 19 12.785 -1.749 -4.438 1.00 0.00 H new ATOM 0 HA GLU A 19 13.462 0.314 -3.949 1.00 0.00 H new ATOM 0 HB2 GLU A 19 15.752 -0.950 -4.687 1.00 0.00 H new ATOM 0 HB3 GLU A 19 15.727 0.287 -5.929 1.00 0.00 H new ATOM 0 HG2 GLU A 19 15.162 1.133 -3.080 1.00 0.00 H new ATOM 0 HG3 GLU A 19 16.819 0.758 -3.510 1.00 0.00 H new ATOM 294 N ILE A 20 12.036 0.811 -6.356 1.00 0.00 N ATOM 295 CA ILE A 20 11.422 1.681 -7.356 1.00 0.00 C ATOM 296 C ILE A 20 11.416 3.139 -6.853 1.00 0.00 C ATOM 297 O ILE A 20 11.003 3.398 -5.722 1.00 0.00 O ATOM 298 CB ILE A 20 9.983 1.220 -7.646 1.00 0.00 C ATOM 299 CG1 ILE A 20 9.351 2.121 -8.713 1.00 0.00 C ATOM 300 CG2 ILE A 20 9.146 1.280 -6.366 1.00 0.00 C ATOM 301 CD1 ILE A 20 8.000 1.541 -9.137 1.00 0.00 C ATOM 0 H ILE A 20 11.421 0.086 -5.985 1.00 0.00 H new ATOM 0 HA ILE A 20 12.003 1.625 -8.277 1.00 0.00 H new ATOM 0 HB ILE A 20 10.009 0.193 -8.010 1.00 0.00 H new ATOM 0 HG12 ILE A 20 9.219 3.129 -8.321 1.00 0.00 H new ATOM 0 HG13 ILE A 20 10.012 2.199 -9.576 1.00 0.00 H new ATOM 0 HG21 ILE A 20 8.129 0.952 -6.581 1.00 0.00 H new ATOM 0 HG22 ILE A 20 9.586 0.627 -5.612 1.00 0.00 H new ATOM 0 HG23 ILE A 20 9.126 2.304 -5.992 1.00 0.00 H new ATOM 0 HD11 ILE A 20 7.551 2.182 -9.896 1.00 0.00 H new ATOM 0 HD12 ILE A 20 8.146 0.541 -9.546 1.00 0.00 H new ATOM 0 HD13 ILE A 20 7.340 1.486 -8.271 1.00 0.00 H new ATOM 313 N PRO A 21 11.872 4.110 -7.668 1.00 0.00 N ATOM 314 CA PRO A 21 11.900 5.523 -7.250 1.00 0.00 C ATOM 315 C PRO A 21 10.592 6.251 -7.553 1.00 0.00 C ATOM 316 O PRO A 21 9.673 5.686 -8.145 1.00 0.00 O ATOM 317 CB PRO A 21 13.026 6.085 -8.108 1.00 0.00 C ATOM 318 CG PRO A 21 13.145 5.186 -9.338 1.00 0.00 C ATOM 319 CD PRO A 21 12.389 3.886 -9.038 1.00 0.00 C ATOM 0 HA PRO A 21 12.040 5.639 -6.175 1.00 0.00 H new ATOM 0 HB2 PRO A 21 12.811 7.113 -8.401 1.00 0.00 H new ATOM 0 HB3 PRO A 21 13.963 6.102 -7.551 1.00 0.00 H new ATOM 0 HG2 PRO A 21 12.725 5.679 -10.215 1.00 0.00 H new ATOM 0 HG3 PRO A 21 14.192 4.978 -9.560 1.00 0.00 H new ATOM 0 HD2 PRO A 21 11.582 3.714 -9.751 1.00 0.00 H new ATOM 0 HD3 PRO A 21 13.046 3.017 -9.085 1.00 0.00 H new ATOM 327 N LEU A 22 10.530 7.517 -7.153 1.00 0.00 N ATOM 328 CA LEU A 22 9.338 8.325 -7.399 1.00 0.00 C ATOM 329 C LEU A 22 9.250 8.707 -8.876 1.00 0.00 C ATOM 330 O LEU A 22 8.170 8.978 -9.392 1.00 0.00 O ATOM 331 CB LEU A 22 9.355 9.599 -6.550 1.00 0.00 C ATOM 332 CG LEU A 22 8.887 9.432 -5.101 1.00 0.00 C ATOM 333 CD1 LEU A 22 7.467 8.861 -5.086 1.00 0.00 C ATOM 334 CD2 LEU A 22 9.823 8.481 -4.358 1.00 0.00 C ATOM 0 H LEU A 22 11.281 8.002 -6.663 1.00 0.00 H new ATOM 0 HA LEU A 22 8.469 7.727 -7.124 1.00 0.00 H new ATOM 0 HB2 LEU A 22 10.370 9.996 -6.542 1.00 0.00 H new ATOM 0 HB3 LEU A 22 8.725 10.345 -7.033 1.00 0.00 H new ATOM 0 HG LEU A 22 8.897 10.404 -4.608 1.00 0.00 H new ATOM 0 HD11 LEU A 22 7.134 8.742 -4.055 1.00 0.00 H new ATOM 0 HD12 LEU A 22 6.795 9.542 -5.608 1.00 0.00 H new ATOM 0 HD13 LEU A 22 7.459 7.891 -5.584 1.00 0.00 H new ATOM 0 HD21 LEU A 22 9.484 8.367 -3.328 1.00 0.00 H new ATOM 0 HD22 LEU A 22 9.820 7.509 -4.851 1.00 0.00 H new ATOM 0 HD23 LEU A 22 10.834 8.887 -4.364 1.00 0.00 H new ATOM 346 N ARG A 23 10.393 8.717 -9.558 1.00 0.00 N ATOM 347 CA ARG A 23 10.409 9.054 -10.978 1.00 0.00 C ATOM 348 C ARG A 23 9.569 8.055 -11.781 1.00 0.00 C ATOM 349 O ARG A 23 9.162 8.335 -12.908 1.00 0.00 O ATOM 350 CB ARG A 23 11.844 9.040 -11.513 1.00 0.00 C ATOM 351 CG ARG A 23 11.889 9.722 -12.884 1.00 0.00 C ATOM 352 CD ARG A 23 12.916 9.019 -13.773 1.00 0.00 C ATOM 353 NE ARG A 23 14.210 8.920 -13.090 1.00 0.00 N ATOM 354 CZ ARG A 23 15.041 9.966 -12.985 1.00 0.00 C ATOM 355 NH1 ARG A 23 14.732 11.136 -13.495 1.00 0.00 N ATOM 356 NH2 ARG A 23 16.179 9.819 -12.364 1.00 0.00 N ATOM 0 H ARG A 23 11.306 8.499 -9.158 1.00 0.00 H new ATOM 0 HA ARG A 23 9.986 10.052 -11.089 1.00 0.00 H new ATOM 0 HB2 ARG A 23 12.507 9.555 -10.818 1.00 0.00 H new ATOM 0 HB3 ARG A 23 12.202 8.014 -11.594 1.00 0.00 H new ATOM 0 HG2 ARG A 23 10.905 9.688 -13.351 1.00 0.00 H new ATOM 0 HG3 ARG A 23 12.151 10.774 -12.770 1.00 0.00 H new ATOM 0 HD2 ARG A 23 12.559 8.022 -14.032 1.00 0.00 H new ATOM 0 HD3 ARG A 23 13.033 9.569 -14.707 1.00 0.00 H new ATOM 0 HE ARG A 23 14.486 8.027 -12.682 1.00 0.00 H new ATOM 0 HH11 ARG A 23 13.845 11.262 -13.982 1.00 0.00 H new ATOM 0 HH12 ARG A 23 15.379 11.919 -13.404 1.00 0.00 H new ATOM 0 HH21 ARG A 23 16.429 8.914 -11.964 1.00 0.00 H new ATOM 0 HH22 ARG A 23 16.819 10.609 -12.278 1.00 0.00 H new ATOM 370 N ALA A 24 9.315 6.881 -11.192 1.00 0.00 N ATOM 371 CA ALA A 24 8.529 5.852 -11.869 1.00 0.00 C ATOM 372 C ALA A 24 7.129 5.740 -11.259 1.00 0.00 C ATOM 373 O ALA A 24 6.183 5.314 -11.921 1.00 0.00 O ATOM 374 CB ALA A 24 9.229 4.495 -11.758 1.00 0.00 C ATOM 0 H ALA A 24 9.639 6.625 -10.259 1.00 0.00 H new ATOM 0 HA ALA A 24 8.438 6.138 -12.917 1.00 0.00 H new ATOM 0 HB1 ALA A 24 8.634 3.736 -12.266 1.00 0.00 H new ATOM 0 HB2 ALA A 24 10.214 4.555 -12.222 1.00 0.00 H new ATOM 0 HB3 ALA A 24 9.338 4.227 -10.707 1.00 0.00 H new ATOM 380 N ILE A 25 7.009 6.120 -9.987 1.00 0.00 N ATOM 381 CA ILE A 25 5.724 6.048 -9.295 1.00 0.00 C ATOM 382 C ILE A 25 5.103 7.441 -9.184 1.00 0.00 C ATOM 383 O ILE A 25 5.782 8.452 -9.338 1.00 0.00 O ATOM 384 CB ILE A 25 5.901 5.449 -7.894 1.00 0.00 C ATOM 385 CG1 ILE A 25 6.755 4.175 -7.978 1.00 0.00 C ATOM 386 CG2 ILE A 25 4.532 5.097 -7.312 1.00 0.00 C ATOM 387 CD1 ILE A 25 7.042 3.649 -6.569 1.00 0.00 C ATOM 0 H ILE A 25 7.778 6.477 -9.420 1.00 0.00 H new ATOM 0 HA ILE A 25 5.060 5.405 -9.873 1.00 0.00 H new ATOM 0 HB ILE A 25 6.397 6.178 -7.254 1.00 0.00 H new ATOM 0 HG12 ILE A 25 6.234 3.415 -8.561 1.00 0.00 H new ATOM 0 HG13 ILE A 25 7.691 4.387 -8.495 1.00 0.00 H new ATOM 0 HG21 ILE A 25 4.658 4.671 -6.317 1.00 0.00 H new ATOM 0 HG22 ILE A 25 3.922 5.998 -7.247 1.00 0.00 H new ATOM 0 HG23 ILE A 25 4.038 4.370 -7.957 1.00 0.00 H new ATOM 0 HD11 ILE A 25 7.648 2.745 -6.634 1.00 0.00 H new ATOM 0 HD12 ILE A 25 7.581 4.407 -6.000 1.00 0.00 H new ATOM 0 HD13 ILE A 25 6.102 3.420 -6.068 1.00 0.00 H new ATOM 399 N LEU A 26 3.798 7.484 -8.940 1.00 0.00 N ATOM 400 CA LEU A 26 3.095 8.762 -8.841 1.00 0.00 C ATOM 401 C LEU A 26 2.298 8.885 -7.544 1.00 0.00 C ATOM 402 O LEU A 26 2.217 9.961 -6.954 1.00 0.00 O ATOM 403 CB LEU A 26 2.141 8.924 -10.019 1.00 0.00 C ATOM 404 CG LEU A 26 2.810 8.937 -11.392 1.00 0.00 C ATOM 405 CD1 LEU A 26 1.750 9.161 -12.467 1.00 0.00 C ATOM 406 CD2 LEU A 26 3.838 10.070 -11.448 1.00 0.00 C ATOM 0 H LEU A 26 3.210 6.661 -8.808 1.00 0.00 H new ATOM 0 HA LEU A 26 3.854 9.544 -8.851 1.00 0.00 H new ATOM 0 HB2 LEU A 26 1.414 8.112 -9.993 1.00 0.00 H new ATOM 0 HB3 LEU A 26 1.586 9.853 -9.893 1.00 0.00 H new ATOM 0 HG LEU A 26 3.310 7.984 -11.563 1.00 0.00 H new ATOM 0 HD11 LEU A 26 2.224 9.171 -13.449 1.00 0.00 H new ATOM 0 HD12 LEU A 26 1.015 8.357 -12.427 1.00 0.00 H new ATOM 0 HD13 LEU A 26 1.253 10.116 -12.294 1.00 0.00 H new ATOM 0 HD21 LEU A 26 4.316 10.080 -12.428 1.00 0.00 H new ATOM 0 HD22 LEU A 26 3.338 11.024 -11.279 1.00 0.00 H new ATOM 0 HD23 LEU A 26 4.593 9.914 -10.678 1.00 0.00 H new ATOM 418 N CYS A 27 1.686 7.786 -7.122 1.00 0.00 N ATOM 419 CA CYS A 27 0.870 7.802 -5.907 1.00 0.00 C ATOM 420 C CYS A 27 0.765 6.386 -5.329 1.00 0.00 C ATOM 421 O CYS A 27 0.931 5.399 -6.042 1.00 0.00 O ATOM 422 CB CYS A 27 -0.534 8.351 -6.265 1.00 0.00 C ATOM 423 SG CYS A 27 -1.724 8.122 -4.922 1.00 0.00 S ATOM 0 H CYS A 27 1.735 6.882 -7.593 1.00 0.00 H new ATOM 0 HA CYS A 27 1.330 8.441 -5.153 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.457 9.412 -6.502 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.900 7.850 -7.161 1.00 0.00 H new ATOM 428 N TYR A 28 0.466 6.297 -4.028 1.00 0.00 N ATOM 429 CA TYR A 28 0.320 4.994 -3.387 1.00 0.00 C ATOM 430 C TYR A 28 -1.022 4.892 -2.655 1.00 0.00 C ATOM 431 O TYR A 28 -1.610 5.896 -2.255 1.00 0.00 O ATOM 432 CB TYR A 28 1.518 4.695 -2.452 1.00 0.00 C ATOM 433 CG TYR A 28 1.223 4.969 -0.984 1.00 0.00 C ATOM 434 CD1 TYR A 28 0.666 6.191 -0.588 1.00 0.00 C ATOM 435 CD2 TYR A 28 1.516 3.988 -0.027 1.00 0.00 C ATOM 436 CE1 TYR A 28 0.401 6.431 0.768 1.00 0.00 C ATOM 437 CE2 TYR A 28 1.251 4.227 1.327 1.00 0.00 C ATOM 438 CZ TYR A 28 0.694 5.449 1.725 1.00 0.00 C ATOM 439 OH TYR A 28 0.432 5.687 3.059 1.00 0.00 O ATOM 0 H TYR A 28 0.324 7.097 -3.412 1.00 0.00 H new ATOM 0 HA TYR A 28 0.323 4.229 -4.163 1.00 0.00 H new ATOM 0 HB2 TYR A 28 1.808 3.651 -2.568 1.00 0.00 H new ATOM 0 HB3 TYR A 28 2.371 5.299 -2.762 1.00 0.00 H new ATOM 0 HD1 TYR A 28 0.441 6.947 -1.325 1.00 0.00 H new ATOM 0 HD2 TYR A 28 1.947 3.046 -0.334 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -0.029 7.373 1.075 1.00 0.00 H new ATOM 0 HE2 TYR A 28 1.476 3.470 2.064 1.00 0.00 H new ATOM 0 HH TYR A 28 0.693 4.904 3.588 1.00 0.00 H new ATOM 449 N ARG A 29 -1.482 3.662 -2.485 1.00 0.00 N ATOM 450 CA ARG A 29 -2.749 3.415 -1.794 1.00 0.00 C ATOM 451 C ARG A 29 -2.837 1.961 -1.341 1.00 0.00 C ATOM 452 O ARG A 29 -2.506 1.041 -2.090 1.00 0.00 O ATOM 453 CB ARG A 29 -3.951 3.743 -2.696 1.00 0.00 C ATOM 454 CG ARG A 29 -3.704 3.235 -4.120 1.00 0.00 C ATOM 455 CD ARG A 29 -5.024 3.213 -4.893 1.00 0.00 C ATOM 456 NE ARG A 29 -5.754 1.969 -4.635 1.00 0.00 N ATOM 457 CZ ARG A 29 -6.952 1.719 -5.184 1.00 0.00 C ATOM 458 NH1 ARG A 29 -7.527 2.585 -5.983 1.00 0.00 N ATOM 459 NH2 ARG A 29 -7.555 0.593 -4.918 1.00 0.00 N ATOM 0 H ARG A 29 -1.005 2.822 -2.811 1.00 0.00 H new ATOM 0 HA ARG A 29 -2.779 4.069 -0.922 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -4.853 3.285 -2.291 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -4.119 4.820 -2.711 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -2.985 3.878 -4.627 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -3.272 2.235 -4.090 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -5.636 4.067 -4.602 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -4.828 3.311 -5.961 1.00 0.00 H new ATOM 0 HE ARG A 29 -5.338 1.271 -4.018 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -7.063 3.468 -6.197 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -8.438 2.376 -6.390 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -7.115 -0.087 -4.298 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -8.466 0.393 -5.330 1.00 0.00 H new ATOM 473 N ASN A 30 -3.288 1.762 -0.105 1.00 0.00 N ATOM 474 CA ASN A 30 -3.418 0.412 0.443 1.00 0.00 C ATOM 475 C ASN A 30 -4.458 -0.381 -0.342 1.00 0.00 C ATOM 476 O ASN A 30 -5.196 0.175 -1.157 1.00 0.00 O ATOM 477 CB ASN A 30 -3.841 0.469 1.912 1.00 0.00 C ATOM 478 CG ASN A 30 -3.269 -0.734 2.655 1.00 0.00 C ATOM 479 OD1 ASN A 30 -3.870 -1.809 2.665 1.00 0.00 O ATOM 480 ND2 ASN A 30 -2.133 -0.617 3.284 1.00 0.00 N ATOM 0 H ASN A 30 -3.567 2.509 0.531 1.00 0.00 H new ATOM 0 HA ASN A 30 -2.448 -0.079 0.364 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -3.486 1.393 2.368 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -4.928 0.473 1.988 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -1.742 -1.416 3.784 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -1.635 0.273 3.276 1.00 0.00 H new ATOM 487 N THR A 31 -4.510 -1.688 -0.092 1.00 0.00 N ATOM 488 CA THR A 31 -5.468 -2.543 -0.788 1.00 0.00 C ATOM 489 C THR A 31 -5.921 -3.696 0.110 1.00 0.00 C ATOM 490 O THR A 31 -5.767 -4.871 -0.226 1.00 0.00 O ATOM 491 CB THR A 31 -4.842 -3.107 -2.067 1.00 0.00 C ATOM 492 OG1 THR A 31 -5.763 -3.987 -2.695 1.00 0.00 O ATOM 493 CG2 THR A 31 -3.558 -3.868 -1.724 1.00 0.00 C ATOM 0 H THR A 31 -3.910 -2.172 0.576 1.00 0.00 H new ATOM 0 HA THR A 31 -6.336 -1.937 -1.046 1.00 0.00 H new ATOM 0 HB THR A 31 -4.602 -2.287 -2.743 1.00 0.00 H new ATOM 0 HG1 THR A 31 -5.919 -4.764 -2.118 1.00 0.00 H new ATOM 0 HG21 THR A 31 -3.117 -4.267 -2.637 1.00 0.00 H new ATOM 0 HG22 THR A 31 -2.851 -3.191 -1.245 1.00 0.00 H new ATOM 0 HG23 THR A 31 -3.792 -4.688 -1.045 1.00 0.00 H new ATOM 501 N SER A 32 -6.502 -3.342 1.257 1.00 0.00 N ATOM 502 CA SER A 32 -6.996 -4.347 2.203 1.00 0.00 C ATOM 503 C SER A 32 -5.913 -5.365 2.554 1.00 0.00 C ATOM 504 O SER A 32 -4.803 -5.325 2.023 1.00 0.00 O ATOM 505 CB SER A 32 -8.185 -5.098 1.605 1.00 0.00 C ATOM 506 OG SER A 32 -9.365 -4.326 1.776 1.00 0.00 O ATOM 0 H SER A 32 -6.642 -2.376 1.553 1.00 0.00 H new ATOM 0 HA SER A 32 -7.296 -3.818 3.107 1.00 0.00 H new ATOM 0 HB2 SER A 32 -8.013 -5.290 0.546 1.00 0.00 H new ATOM 0 HB3 SER A 32 -8.298 -6.068 2.090 1.00 0.00 H new ATOM 0 HG SER A 32 -10.128 -4.806 1.391 1.00 0.00 H new ATOM 512 N SER A 33 -6.263 -6.290 3.443 1.00 0.00 N ATOM 513 CA SER A 33 -5.329 -7.336 3.848 1.00 0.00 C ATOM 514 C SER A 33 -5.669 -8.658 3.152 1.00 0.00 C ATOM 515 O SER A 33 -5.284 -9.733 3.613 1.00 0.00 O ATOM 516 CB SER A 33 -5.386 -7.544 5.362 1.00 0.00 C ATOM 517 OG SER A 33 -4.537 -8.627 5.719 1.00 0.00 O ATOM 0 H SER A 33 -7.177 -6.337 3.893 1.00 0.00 H new ATOM 0 HA SER A 33 -4.326 -7.021 3.560 1.00 0.00 H new ATOM 0 HB2 SER A 33 -5.073 -6.636 5.878 1.00 0.00 H new ATOM 0 HB3 SER A 33 -6.410 -7.751 5.674 1.00 0.00 H new ATOM 0 HG SER A 33 -4.513 -9.279 4.988 1.00 0.00 H new ATOM 523 N ILE A 34 -6.399 -8.566 2.034 1.00 0.00 N ATOM 524 CA ILE A 34 -6.795 -9.757 1.278 1.00 0.00 C ATOM 525 C ILE A 34 -5.577 -10.597 0.899 1.00 0.00 C ATOM 526 O ILE A 34 -5.578 -11.819 1.046 1.00 0.00 O ATOM 527 CB ILE A 34 -7.559 -9.354 -0.007 1.00 0.00 C ATOM 528 CG1 ILE A 34 -7.807 -10.593 -0.891 1.00 0.00 C ATOM 529 CG2 ILE A 34 -6.749 -8.327 -0.811 1.00 0.00 C ATOM 530 CD1 ILE A 34 -9.238 -10.577 -1.414 1.00 0.00 C ATOM 0 H ILE A 34 -6.725 -7.685 1.636 1.00 0.00 H new ATOM 0 HA ILE A 34 -7.448 -10.352 1.917 1.00 0.00 H new ATOM 0 HB ILE A 34 -8.512 -8.916 0.289 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -7.105 -10.602 -1.725 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -7.630 -11.502 -0.316 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -7.299 -8.054 -1.711 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -6.583 -7.438 -0.203 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -5.788 -8.759 -1.090 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -9.407 -11.455 -2.038 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -9.933 -10.589 -0.574 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -9.399 -9.675 -2.005 1.00 0.00 H new ATOM 542 N CYS A 35 -4.556 -9.933 0.380 1.00 0.00 N ATOM 543 CA CYS A 35 -3.350 -10.635 -0.055 1.00 0.00 C ATOM 544 C CYS A 35 -2.774 -11.505 1.062 1.00 0.00 C ATOM 545 O CYS A 35 -2.540 -12.699 0.879 1.00 0.00 O ATOM 546 CB CYS A 35 -2.278 -9.646 -0.521 1.00 0.00 C ATOM 547 SG CYS A 35 -2.959 -8.532 -1.779 1.00 0.00 S ATOM 0 H CYS A 35 -4.533 -8.922 0.249 1.00 0.00 H new ATOM 0 HA CYS A 35 -3.640 -11.276 -0.888 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.912 -9.068 0.328 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -1.425 -10.188 -0.928 1.00 0.00 H new ATOM 0 HG CYS A 35 -2.039 -7.697 -2.163 1.00 0.00 H new ATOM 552 N SER A 36 -2.553 -10.893 2.218 1.00 0.00 N ATOM 553 CA SER A 36 -2.005 -11.625 3.358 1.00 0.00 C ATOM 554 C SER A 36 -2.229 -10.848 4.655 1.00 0.00 C ATOM 555 O SER A 36 -3.087 -11.200 5.463 1.00 0.00 O ATOM 556 CB SER A 36 -0.508 -11.870 3.168 1.00 0.00 C ATOM 557 OG SER A 36 0.044 -12.370 4.380 1.00 0.00 O ATOM 0 H SER A 36 -2.741 -9.906 2.393 1.00 0.00 H new ATOM 0 HA SER A 36 -2.521 -12.583 3.421 1.00 0.00 H new ATOM 0 HB2 SER A 36 -0.344 -12.582 2.359 1.00 0.00 H new ATOM 0 HB3 SER A 36 -0.009 -10.944 2.883 1.00 0.00 H new ATOM 0 HG SER A 36 0.225 -11.624 4.989 1.00 0.00 H new ATOM 563 N ASN A 37 -1.447 -9.789 4.842 1.00 0.00 N ATOM 564 CA ASN A 37 -1.568 -8.969 6.044 1.00 0.00 C ATOM 565 C ASN A 37 -1.509 -7.488 5.685 1.00 0.00 C ATOM 566 O ASN A 37 -2.338 -6.693 6.128 1.00 0.00 O ATOM 567 CB ASN A 37 -0.439 -9.288 7.027 1.00 0.00 C ATOM 568 CG ASN A 37 -0.454 -10.777 7.356 1.00 0.00 C ATOM 569 OD1 ASN A 37 0.470 -11.551 6.858 1.00 0.00 O flip ATOM 570 ND2 ASN A 37 -1.328 -11.249 8.084 1.00 0.00 N flip ATOM 0 H ASN A 37 -0.730 -9.480 4.185 1.00 0.00 H new ATOM 0 HA ASN A 37 -2.528 -9.194 6.509 1.00 0.00 H new ATOM 0 HB2 ASN A 37 0.522 -9.010 6.595 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -0.560 -8.702 7.938 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -2.050 -10.643 8.473 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -1.330 -12.246 8.298 1.00 0.00 H new ATOM 577 N GLU A 38 -0.517 -7.131 4.876 1.00 0.00 N ATOM 578 CA GLU A 38 -0.353 -5.742 4.457 1.00 0.00 C ATOM 579 C GLU A 38 -0.376 -5.642 2.936 1.00 0.00 C ATOM 580 O GLU A 38 0.629 -5.878 2.267 1.00 0.00 O ATOM 581 CB GLU A 38 0.974 -5.182 4.973 1.00 0.00 C ATOM 582 CG GLU A 38 0.773 -4.602 6.374 1.00 0.00 C ATOM 583 CD GLU A 38 1.011 -5.690 7.415 1.00 0.00 C ATOM 584 OE1 GLU A 38 2.160 -6.052 7.612 1.00 0.00 O ATOM 585 OE2 GLU A 38 0.043 -6.145 8.001 1.00 0.00 O ATOM 0 H GLU A 38 0.179 -7.775 4.500 1.00 0.00 H new ATOM 0 HA GLU A 38 -1.177 -5.163 4.873 1.00 0.00 H new ATOM 0 HB2 GLU A 38 1.728 -5.969 4.998 1.00 0.00 H new ATOM 0 HB3 GLU A 38 1.342 -4.410 4.298 1.00 0.00 H new ATOM 0 HG2 GLU A 38 1.460 -3.772 6.537 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -0.237 -4.204 6.473 1.00 0.00 H new ATOM 592 N GLY A 39 -1.540 -5.290 2.396 1.00 0.00 N ATOM 593 CA GLY A 39 -1.690 -5.162 0.949 1.00 0.00 C ATOM 594 C GLY A 39 -1.589 -3.701 0.523 1.00 0.00 C ATOM 595 O GLY A 39 -2.425 -2.875 0.889 1.00 0.00 O ATOM 0 H GLY A 39 -2.385 -5.090 2.932 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -0.920 -5.747 0.446 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -2.653 -5.570 0.641 1.00 0.00 H new ATOM 599 N LEU A 40 -0.553 -3.392 -0.250 1.00 0.00 N ATOM 600 CA LEU A 40 -0.346 -2.025 -0.719 1.00 0.00 C ATOM 601 C LEU A 40 -0.279 -1.976 -2.241 1.00 0.00 C ATOM 602 O LEU A 40 0.098 -2.947 -2.896 1.00 0.00 O ATOM 603 CB LEU A 40 0.951 -1.461 -0.141 1.00 0.00 C ATOM 604 CG LEU A 40 1.334 -0.062 -0.622 1.00 0.00 C ATOM 605 CD1 LEU A 40 0.276 0.937 -0.161 1.00 0.00 C ATOM 606 CD2 LEU A 40 2.683 0.325 -0.021 1.00 0.00 C ATOM 0 H LEU A 40 0.150 -4.061 -0.563 1.00 0.00 H new ATOM 0 HA LEU A 40 -1.190 -1.423 -0.383 1.00 0.00 H new ATOM 0 HB2 LEU A 40 0.865 -1.442 0.945 1.00 0.00 H new ATOM 0 HB3 LEU A 40 1.764 -2.145 -0.385 1.00 0.00 H new ATOM 0 HG LEU A 40 1.399 -0.054 -1.710 1.00 0.00 H new ATOM 0 HD11 LEU A 40 0.546 1.936 -0.502 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -0.692 0.660 -0.578 1.00 0.00 H new ATOM 0 HD13 LEU A 40 0.218 0.929 0.927 1.00 0.00 H new ATOM 0 HD21 LEU A 40 2.960 1.323 -0.362 1.00 0.00 H new ATOM 0 HD22 LEU A 40 2.612 0.320 1.067 1.00 0.00 H new ATOM 0 HD23 LEU A 40 3.441 -0.391 -0.338 1.00 0.00 H new ATOM 618 N ILE A 41 -0.646 -0.822 -2.792 1.00 0.00 N ATOM 619 CA ILE A 41 -0.624 -0.631 -4.237 1.00 0.00 C ATOM 620 C ILE A 41 -0.135 0.781 -4.564 1.00 0.00 C ATOM 621 O ILE A 41 -0.176 1.678 -3.722 1.00 0.00 O ATOM 622 CB ILE A 41 -2.028 -0.857 -4.824 1.00 0.00 C ATOM 623 CG1 ILE A 41 -2.428 -2.321 -4.602 1.00 0.00 C ATOM 624 CG2 ILE A 41 -2.036 -0.552 -6.330 1.00 0.00 C ATOM 625 CD1 ILE A 41 -3.856 -2.553 -5.100 1.00 0.00 C ATOM 0 H ILE A 41 -0.961 -0.009 -2.262 1.00 0.00 H new ATOM 0 HA ILE A 41 0.059 -1.355 -4.681 1.00 0.00 H new ATOM 0 HB ILE A 41 -2.735 -0.191 -4.328 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -1.738 -2.979 -5.130 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -2.358 -2.569 -3.543 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -3.037 -0.717 -6.729 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -1.747 0.486 -6.492 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -1.330 -1.209 -6.838 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -4.133 -3.595 -4.939 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -4.542 -1.907 -4.552 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -3.912 -2.323 -6.164 1.00 0.00 H new ATOM 637 N PHE A 42 0.331 0.962 -5.797 1.00 0.00 N ATOM 638 CA PHE A 42 0.829 2.264 -6.226 1.00 0.00 C ATOM 639 C PHE A 42 0.266 2.643 -7.592 1.00 0.00 C ATOM 640 O PHE A 42 -0.496 1.895 -8.204 1.00 0.00 O ATOM 641 CB PHE A 42 2.353 2.253 -6.332 1.00 0.00 C ATOM 642 CG PHE A 42 2.986 2.340 -4.964 1.00 0.00 C ATOM 643 CD1 PHE A 42 3.045 1.208 -4.145 1.00 0.00 C ATOM 644 CD2 PHE A 42 3.550 3.547 -4.530 1.00 0.00 C ATOM 645 CE1 PHE A 42 3.668 1.283 -2.896 1.00 0.00 C ATOM 646 CE2 PHE A 42 4.168 3.623 -3.279 1.00 0.00 C ATOM 647 CZ PHE A 42 4.229 2.491 -2.464 1.00 0.00 C ATOM 0 H PHE A 42 0.374 0.233 -6.509 1.00 0.00 H new ATOM 0 HA PHE A 42 0.509 2.990 -5.478 1.00 0.00 H new ATOM 0 HB2 PHE A 42 2.681 1.342 -6.832 1.00 0.00 H new ATOM 0 HB3 PHE A 42 2.685 3.090 -6.945 1.00 0.00 H new ATOM 0 HD1 PHE A 42 2.610 0.277 -4.477 1.00 0.00 H new ATOM 0 HD2 PHE A 42 3.507 4.420 -5.164 1.00 0.00 H new ATOM 0 HE1 PHE A 42 3.717 0.409 -2.264 1.00 0.00 H new ATOM 0 HE2 PHE A 42 4.598 4.555 -2.943 1.00 0.00 H new ATOM 0 HZ PHE A 42 4.710 2.547 -1.499 1.00 0.00 H new ATOM 657 N LYS A 43 0.671 3.820 -8.059 1.00 0.00 N ATOM 658 CA LYS A 43 0.233 4.324 -9.357 1.00 0.00 C ATOM 659 C LYS A 43 1.436 4.839 -10.137 1.00 0.00 C ATOM 660 O LYS A 43 2.280 5.538 -9.589 1.00 0.00 O ATOM 661 CB LYS A 43 -0.754 5.479 -9.182 1.00 0.00 C ATOM 662 CG LYS A 43 -1.635 5.597 -10.426 1.00 0.00 C ATOM 663 CD LYS A 43 -2.870 4.710 -10.265 1.00 0.00 C ATOM 664 CE LYS A 43 -3.920 5.102 -11.306 1.00 0.00 C ATOM 665 NZ LYS A 43 -5.275 4.722 -10.814 1.00 0.00 N ATOM 0 H LYS A 43 1.303 4.444 -7.557 1.00 0.00 H new ATOM 0 HA LYS A 43 -0.252 3.508 -9.893 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -1.373 5.311 -8.301 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -0.213 6.411 -9.018 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -1.936 6.634 -10.574 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -1.073 5.299 -11.311 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -2.596 3.662 -10.386 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -3.280 4.818 -9.261 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -3.878 6.175 -11.494 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -3.712 4.604 -12.253 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -5.989 4.989 -11.522 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -5.311 3.695 -10.656 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -5.472 5.217 -9.921 1.00 0.00 H new ATOM 679 N LEU A 44 1.504 4.499 -11.419 1.00 0.00 N ATOM 680 CA LEU A 44 2.618 4.958 -12.248 1.00 0.00 C ATOM 681 C LEU A 44 2.104 5.868 -13.358 1.00 0.00 C ATOM 682 O LEU A 44 0.896 6.001 -13.561 1.00 0.00 O ATOM 683 CB LEU A 44 3.373 3.781 -12.880 1.00 0.00 C ATOM 684 CG LEU A 44 3.412 2.478 -12.065 1.00 0.00 C ATOM 685 CD1 LEU A 44 3.780 2.774 -10.607 1.00 0.00 C ATOM 686 CD2 LEU A 44 2.042 1.802 -12.121 1.00 0.00 C ATOM 0 H LEU A 44 0.818 3.919 -11.902 1.00 0.00 H new ATOM 0 HA LEU A 44 3.304 5.505 -11.601 1.00 0.00 H new ATOM 0 HB2 LEU A 44 2.921 3.565 -13.848 1.00 0.00 H new ATOM 0 HB3 LEU A 44 4.399 4.096 -13.070 1.00 0.00 H new ATOM 0 HG LEU A 44 4.166 1.816 -12.491 1.00 0.00 H new ATOM 0 HD11 LEU A 44 3.804 1.842 -10.041 1.00 0.00 H new ATOM 0 HD12 LEU A 44 4.761 3.247 -10.568 1.00 0.00 H new ATOM 0 HD13 LEU A 44 3.037 3.443 -10.173 1.00 0.00 H new ATOM 0 HD21 LEU A 44 2.068 0.878 -11.543 1.00 0.00 H new ATOM 0 HD22 LEU A 44 1.289 2.470 -11.703 1.00 0.00 H new ATOM 0 HD23 LEU A 44 1.790 1.575 -13.157 1.00 0.00 H new ATOM 698 N LYS A 45 3.031 6.496 -14.072 1.00 0.00 N ATOM 699 CA LYS A 45 2.656 7.396 -15.159 1.00 0.00 C ATOM 700 C LYS A 45 2.305 6.627 -16.438 1.00 0.00 C ATOM 701 O LYS A 45 1.949 7.230 -17.450 1.00 0.00 O ATOM 702 CB LYS A 45 3.794 8.370 -15.465 1.00 0.00 C ATOM 703 CG LYS A 45 3.279 9.488 -16.373 1.00 0.00 C ATOM 704 CD LYS A 45 4.188 10.712 -16.246 1.00 0.00 C ATOM 705 CE LYS A 45 4.249 11.443 -17.588 1.00 0.00 C ATOM 706 NZ LYS A 45 5.491 12.262 -17.650 1.00 0.00 N ATOM 0 H LYS A 45 4.035 6.402 -13.922 1.00 0.00 H new ATOM 0 HA LYS A 45 1.774 7.945 -14.828 1.00 0.00 H new ATOM 0 HB2 LYS A 45 4.186 8.791 -14.539 1.00 0.00 H new ATOM 0 HB3 LYS A 45 4.617 7.844 -15.949 1.00 0.00 H new ATOM 0 HG2 LYS A 45 3.254 9.147 -17.408 1.00 0.00 H new ATOM 0 HG3 LYS A 45 2.257 9.751 -16.099 1.00 0.00 H new ATOM 0 HD2 LYS A 45 3.810 11.380 -15.472 1.00 0.00 H new ATOM 0 HD3 LYS A 45 5.188 10.405 -15.941 1.00 0.00 H new ATOM 0 HE2 LYS A 45 4.233 10.724 -18.407 1.00 0.00 H new ATOM 0 HE3 LYS A 45 3.373 12.081 -17.707 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 5.534 12.760 -18.562 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 5.488 12.957 -16.876 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 6.321 11.642 -17.555 1.00 0.00 H new ATOM 720 N ARG A 46 2.398 5.295 -16.392 1.00 0.00 N ATOM 721 CA ARG A 46 2.075 4.482 -17.563 1.00 0.00 C ATOM 722 C ARG A 46 0.600 4.066 -17.561 1.00 0.00 C ATOM 723 O ARG A 46 0.223 3.092 -18.212 1.00 0.00 O ATOM 724 CB ARG A 46 2.943 3.222 -17.591 1.00 0.00 C ATOM 725 CG ARG A 46 3.040 2.700 -19.025 1.00 0.00 C ATOM 726 CD ARG A 46 3.746 1.343 -19.027 1.00 0.00 C ATOM 727 NE ARG A 46 4.188 0.993 -20.379 1.00 0.00 N ATOM 728 CZ ARG A 46 5.090 0.028 -20.606 1.00 0.00 C ATOM 729 NH1 ARG A 46 5.625 -0.650 -19.618 1.00 0.00 N ATOM 730 NH2 ARG A 46 5.444 -0.241 -21.833 1.00 0.00 N ATOM 0 H ARG A 46 2.689 4.766 -15.570 1.00 0.00 H new ATOM 0 HA ARG A 46 2.271 5.089 -18.447 1.00 0.00 H new ATOM 0 HB2 ARG A 46 3.938 3.445 -17.206 1.00 0.00 H new ATOM 0 HB3 ARG A 46 2.514 2.458 -16.943 1.00 0.00 H new ATOM 0 HG2 ARG A 46 2.044 2.604 -19.457 1.00 0.00 H new ATOM 0 HG3 ARG A 46 3.589 3.409 -19.645 1.00 0.00 H new ATOM 0 HD2 ARG A 46 4.603 1.372 -18.355 1.00 0.00 H new ATOM 0 HD3 ARG A 46 3.071 0.575 -18.649 1.00 0.00 H new ATOM 0 HE ARG A 46 3.797 1.500 -21.173 1.00 0.00 H new ATOM 0 HH11 ARG A 46 5.356 -0.447 -18.655 1.00 0.00 H new ATOM 0 HH12 ARG A 46 6.310 -1.380 -19.813 1.00 0.00 H new ATOM 0 HH21 ARG A 46 5.035 0.281 -22.608 1.00 0.00 H new ATOM 0 HH22 ARG A 46 6.130 -0.973 -22.017 1.00 0.00 H new ATOM 744 N GLY A 47 -0.234 4.805 -16.824 1.00 0.00 N ATOM 745 CA GLY A 47 -1.657 4.485 -16.757 1.00 0.00 C ATOM 746 C GLY A 47 -1.865 3.101 -16.156 1.00 0.00 C ATOM 747 O GLY A 47 -2.767 2.364 -16.555 1.00 0.00 O ATOM 0 H GLY A 47 0.048 5.616 -16.274 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -2.176 5.231 -16.155 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -2.092 4.523 -17.756 1.00 0.00 H new ATOM 751 N LYS A 48 -1.014 2.752 -15.194 1.00 0.00 N ATOM 752 CA LYS A 48 -1.109 1.448 -14.549 1.00 0.00 C ATOM 753 C LYS A 48 -0.892 1.571 -13.042 1.00 0.00 C ATOM 754 O LYS A 48 -0.838 2.671 -12.494 1.00 0.00 O ATOM 755 CB LYS A 48 -0.063 0.489 -15.138 1.00 0.00 C ATOM 756 CG LYS A 48 -0.728 -0.837 -15.510 1.00 0.00 C ATOM 757 CD LYS A 48 0.309 -1.962 -15.472 1.00 0.00 C ATOM 758 CE LYS A 48 -0.344 -3.245 -14.956 1.00 0.00 C ATOM 759 NZ LYS A 48 -0.139 -3.349 -13.483 1.00 0.00 N ATOM 0 H LYS A 48 -0.261 3.346 -14.848 1.00 0.00 H new ATOM 0 HA LYS A 48 -2.109 1.053 -14.730 1.00 0.00 H new ATOM 0 HB2 LYS A 48 0.398 0.935 -16.019 1.00 0.00 H new ATOM 0 HB3 LYS A 48 0.734 0.316 -14.415 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -1.541 -1.055 -14.817 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -1.168 -0.768 -16.505 1.00 0.00 H new ATOM 0 HD2 LYS A 48 0.719 -2.126 -16.469 1.00 0.00 H new ATOM 0 HD3 LYS A 48 1.142 -1.681 -14.827 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -1.409 -3.242 -15.186 1.00 0.00 H new ATOM 0 HE3 LYS A 48 0.088 -4.112 -15.456 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 0.602 -4.051 -13.284 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 0.150 -2.424 -13.107 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -1.027 -3.645 -13.029 1.00 0.00 H new ATOM 773 N GLU A 49 -0.769 0.421 -12.383 1.00 0.00 N ATOM 774 CA GLU A 49 -0.557 0.396 -10.939 1.00 0.00 C ATOM 775 C GLU A 49 0.523 -0.618 -10.578 1.00 0.00 C ATOM 776 O GLU A 49 0.947 -1.421 -11.410 1.00 0.00 O ATOM 777 CB GLU A 49 -1.850 0.018 -10.213 1.00 0.00 C ATOM 778 CG GLU A 49 -2.822 1.198 -10.251 1.00 0.00 C ATOM 779 CD GLU A 49 -4.240 0.698 -10.001 1.00 0.00 C ATOM 780 OE1 GLU A 49 -4.435 -0.013 -9.029 1.00 0.00 O ATOM 781 OE2 GLU A 49 -5.113 1.033 -10.786 1.00 0.00 O ATOM 0 H GLU A 49 -0.812 -0.499 -12.822 1.00 0.00 H new ATOM 0 HA GLU A 49 -0.243 1.393 -10.629 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -2.302 -0.854 -10.685 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -1.633 -0.255 -9.180 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -2.546 1.934 -9.496 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -2.767 1.697 -11.218 1.00 0.00 H new ATOM 788 N ALA A 50 0.959 -0.571 -9.325 1.00 0.00 N ATOM 789 CA ALA A 50 1.988 -1.488 -8.847 1.00 0.00 C ATOM 790 C ALA A 50 1.589 -2.051 -7.487 1.00 0.00 C ATOM 791 O ALA A 50 0.962 -1.367 -6.686 1.00 0.00 O ATOM 792 CB ALA A 50 3.329 -0.761 -8.721 1.00 0.00 C ATOM 0 H ALA A 50 0.619 0.088 -8.625 1.00 0.00 H new ATOM 0 HA ALA A 50 2.089 -2.303 -9.564 1.00 0.00 H new ATOM 0 HB1 ALA A 50 4.088 -1.457 -8.363 1.00 0.00 H new ATOM 0 HB2 ALA A 50 3.624 -0.371 -9.695 1.00 0.00 H new ATOM 0 HB3 ALA A 50 3.231 0.063 -8.015 1.00 0.00 H new ATOM 798 N CYS A 51 1.949 -3.305 -7.240 1.00 0.00 N ATOM 799 CA CYS A 51 1.605 -3.943 -5.969 1.00 0.00 C ATOM 800 C CYS A 51 2.762 -3.862 -4.976 1.00 0.00 C ATOM 801 O CYS A 51 3.933 -3.832 -5.356 1.00 0.00 O ATOM 802 CB CYS A 51 1.242 -5.411 -6.191 1.00 0.00 C ATOM 803 SG CYS A 51 -0.478 -5.534 -6.750 1.00 0.00 S ATOM 0 H CYS A 51 2.470 -3.894 -7.889 1.00 0.00 H new ATOM 0 HA CYS A 51 0.749 -3.409 -5.557 1.00 0.00 H new ATOM 0 HB2 CYS A 51 1.908 -5.853 -6.932 1.00 0.00 H new ATOM 0 HB3 CYS A 51 1.376 -5.973 -5.267 1.00 0.00 H new ATOM 808 N ALA A 52 2.406 -3.837 -3.695 1.00 0.00 N ATOM 809 CA ALA A 52 3.397 -3.769 -2.621 1.00 0.00 C ATOM 810 C ALA A 52 2.768 -4.240 -1.312 1.00 0.00 C ATOM 811 O ALA A 52 1.595 -4.613 -1.274 1.00 0.00 O ATOM 812 CB ALA A 52 3.918 -2.338 -2.452 1.00 0.00 C ATOM 0 H ALA A 52 1.438 -3.863 -3.373 1.00 0.00 H new ATOM 0 HA ALA A 52 4.234 -4.416 -2.882 1.00 0.00 H new ATOM 0 HB1 ALA A 52 4.654 -2.311 -1.648 1.00 0.00 H new ATOM 0 HB2 ALA A 52 4.383 -2.008 -3.381 1.00 0.00 H new ATOM 0 HB3 ALA A 52 3.088 -1.675 -2.207 1.00 0.00 H new ATOM 818 N LEU A 53 3.554 -4.224 -0.239 1.00 0.00 N ATOM 819 CA LEU A 53 3.047 -4.662 1.061 1.00 0.00 C ATOM 820 C LEU A 53 2.304 -3.523 1.764 1.00 0.00 C ATOM 821 O LEU A 53 1.077 -3.473 1.747 1.00 0.00 O ATOM 822 CB LEU A 53 4.195 -5.164 1.948 1.00 0.00 C ATOM 823 CG LEU A 53 4.399 -6.681 1.944 1.00 0.00 C ATOM 824 CD1 LEU A 53 3.092 -7.374 2.333 1.00 0.00 C ATOM 825 CD2 LEU A 53 4.819 -7.134 0.545 1.00 0.00 C ATOM 0 H LEU A 53 4.527 -3.919 -0.240 1.00 0.00 H new ATOM 0 HA LEU A 53 2.350 -5.482 0.891 1.00 0.00 H new ATOM 0 HB2 LEU A 53 5.120 -4.687 1.624 1.00 0.00 H new ATOM 0 HB3 LEU A 53 4.011 -4.840 2.972 1.00 0.00 H new ATOM 0 HG LEU A 53 5.176 -6.945 2.661 1.00 0.00 H new ATOM 0 HD11 LEU A 53 3.238 -8.454 2.330 1.00 0.00 H new ATOM 0 HD12 LEU A 53 2.792 -7.051 3.330 1.00 0.00 H new ATOM 0 HD13 LEU A 53 2.314 -7.111 1.617 1.00 0.00 H new ATOM 0 HD21 LEU A 53 4.965 -8.214 0.541 1.00 0.00 H new ATOM 0 HD22 LEU A 53 4.041 -6.870 -0.172 1.00 0.00 H new ATOM 0 HD23 LEU A 53 5.751 -6.641 0.267 1.00 0.00 H new ATOM 837 N ASP A 54 3.066 -2.614 2.377 1.00 0.00 N ATOM 838 CA ASP A 54 2.488 -1.466 3.088 1.00 0.00 C ATOM 839 C ASP A 54 3.590 -0.672 3.787 1.00 0.00 C ATOM 840 O ASP A 54 3.634 0.556 3.705 1.00 0.00 O ATOM 841 CB ASP A 54 1.453 -1.915 4.133 1.00 0.00 C ATOM 842 CG ASP A 54 0.813 -0.695 4.795 1.00 0.00 C ATOM 843 OD1 ASP A 54 0.514 0.251 4.084 1.00 0.00 O ATOM 844 OD2 ASP A 54 0.631 -0.727 6.000 1.00 0.00 O ATOM 0 H ASP A 54 4.085 -2.649 2.397 1.00 0.00 H new ATOM 0 HA ASP A 54 1.988 -0.840 2.349 1.00 0.00 H new ATOM 0 HB2 ASP A 54 0.685 -2.525 3.657 1.00 0.00 H new ATOM 0 HB3 ASP A 54 1.933 -2.538 4.888 1.00 0.00 H new ATOM 849 N THR A 55 4.475 -1.381 4.482 1.00 0.00 N ATOM 850 CA THR A 55 5.566 -0.721 5.193 1.00 0.00 C ATOM 851 C THR A 55 6.901 -1.399 4.884 1.00 0.00 C ATOM 852 O THR A 55 7.714 -1.652 5.774 1.00 0.00 O ATOM 853 CB THR A 55 5.318 -0.755 6.705 1.00 0.00 C ATOM 854 OG1 THR A 55 6.442 -0.209 7.379 1.00 0.00 O ATOM 855 CG2 THR A 55 5.102 -2.200 7.156 1.00 0.00 C ATOM 0 H THR A 55 4.460 -2.397 4.568 1.00 0.00 H new ATOM 0 HA THR A 55 5.607 0.315 4.857 1.00 0.00 H new ATOM 0 HB THR A 55 4.431 -0.167 6.942 1.00 0.00 H new ATOM 0 HG1 THR A 55 6.801 0.542 6.862 1.00 0.00 H new ATOM 0 HG21 THR A 55 4.926 -2.223 8.231 1.00 0.00 H new ATOM 0 HG22 THR A 55 4.239 -2.618 6.638 1.00 0.00 H new ATOM 0 HG23 THR A 55 5.987 -2.791 6.921 1.00 0.00 H new ATOM 863 N VAL A 56 7.116 -1.691 3.604 1.00 0.00 N ATOM 864 CA VAL A 56 8.351 -2.342 3.163 1.00 0.00 C ATOM 865 C VAL A 56 9.579 -1.527 3.571 1.00 0.00 C ATOM 866 O VAL A 56 10.604 -2.072 3.979 1.00 0.00 O ATOM 867 CB VAL A 56 8.354 -2.494 1.639 1.00 0.00 C ATOM 868 CG1 VAL A 56 7.204 -3.403 1.208 1.00 0.00 C ATOM 869 CG2 VAL A 56 8.178 -1.118 0.988 1.00 0.00 C ATOM 0 H VAL A 56 6.455 -1.489 2.854 1.00 0.00 H new ATOM 0 HA VAL A 56 8.394 -3.322 3.639 1.00 0.00 H new ATOM 0 HB VAL A 56 9.301 -2.932 1.325 1.00 0.00 H new ATOM 0 HG11 VAL A 56 7.210 -3.508 0.123 1.00 0.00 H new ATOM 0 HG12 VAL A 56 7.323 -4.384 1.668 1.00 0.00 H new ATOM 0 HG13 VAL A 56 6.257 -2.966 1.525 1.00 0.00 H new ATOM 0 HG21 VAL A 56 8.180 -1.226 -0.097 1.00 0.00 H new ATOM 0 HG22 VAL A 56 7.231 -0.683 1.308 1.00 0.00 H new ATOM 0 HG23 VAL A 56 8.997 -0.465 1.289 1.00 0.00 H new ATOM 879 N GLY A 57 9.460 -0.212 3.429 1.00 0.00 N ATOM 880 CA GLY A 57 10.556 0.697 3.752 1.00 0.00 C ATOM 881 C GLY A 57 10.598 1.819 2.724 1.00 0.00 C ATOM 882 O GLY A 57 10.499 2.998 3.061 1.00 0.00 O ATOM 0 H GLY A 57 8.615 0.250 3.092 1.00 0.00 H new ATOM 0 HA2 GLY A 57 10.419 1.109 4.752 1.00 0.00 H new ATOM 0 HA3 GLY A 57 11.503 0.157 3.757 1.00 0.00 H new ATOM 886 N TRP A 58 10.715 1.428 1.456 1.00 0.00 N ATOM 887 CA TRP A 58 10.735 2.402 0.367 1.00 0.00 C ATOM 888 C TRP A 58 9.338 3.010 0.159 1.00 0.00 C ATOM 889 O TRP A 58 9.181 3.999 -0.554 1.00 0.00 O ATOM 890 CB TRP A 58 11.227 1.745 -0.931 1.00 0.00 C ATOM 891 CG TRP A 58 10.279 0.669 -1.370 1.00 0.00 C ATOM 892 CD1 TRP A 58 10.446 -0.659 -1.165 1.00 0.00 C ATOM 893 CD2 TRP A 58 9.030 0.816 -2.097 1.00 0.00 C ATOM 894 NE1 TRP A 58 9.364 -1.333 -1.714 1.00 0.00 N ATOM 895 CE2 TRP A 58 8.470 -0.464 -2.304 1.00 0.00 C ATOM 896 CE3 TRP A 58 8.337 1.929 -2.590 1.00 0.00 C ATOM 897 CZ2 TRP A 58 7.261 -0.631 -2.980 1.00 0.00 C ATOM 898 CZ3 TRP A 58 7.122 1.768 -3.274 1.00 0.00 C ATOM 899 CH2 TRP A 58 6.586 0.489 -3.469 1.00 0.00 C ATOM 0 H TRP A 58 10.796 0.455 1.160 1.00 0.00 H new ATOM 0 HA TRP A 58 11.424 3.202 0.636 1.00 0.00 H new ATOM 0 HB2 TRP A 58 11.319 2.498 -1.714 1.00 0.00 H new ATOM 0 HB3 TRP A 58 12.220 1.322 -0.777 1.00 0.00 H new ATOM 0 HD1 TRP A 58 11.282 -1.118 -0.658 1.00 0.00 H new ATOM 0 HE1 TRP A 58 9.245 -2.346 -1.685 1.00 0.00 H new ATOM 0 HE3 TRP A 58 8.741 2.920 -2.443 1.00 0.00 H new ATOM 0 HZ2 TRP A 58 6.850 -1.619 -3.124 1.00 0.00 H new ATOM 0 HZ3 TRP A 58 6.598 2.634 -3.651 1.00 0.00 H new ATOM 0 HH2 TRP A 58 5.652 0.369 -3.997 1.00 0.00 H new ATOM 910 N VAL A 59 8.328 2.419 0.803 1.00 0.00 N ATOM 911 CA VAL A 59 6.970 2.925 0.695 1.00 0.00 C ATOM 912 C VAL A 59 6.837 4.173 1.567 1.00 0.00 C ATOM 913 O VAL A 59 6.155 5.127 1.209 1.00 0.00 O ATOM 914 CB VAL A 59 5.975 1.836 1.153 1.00 0.00 C ATOM 915 CG1 VAL A 59 4.557 2.402 1.317 1.00 0.00 C ATOM 916 CG2 VAL A 59 5.945 0.716 0.108 1.00 0.00 C ATOM 0 H VAL A 59 8.430 1.597 1.398 1.00 0.00 H new ATOM 0 HA VAL A 59 6.747 3.185 -0.340 1.00 0.00 H new ATOM 0 HB VAL A 59 6.306 1.456 2.119 1.00 0.00 H new ATOM 0 HG11 VAL A 59 3.884 1.608 1.640 1.00 0.00 H new ATOM 0 HG12 VAL A 59 4.566 3.196 2.064 1.00 0.00 H new ATOM 0 HG13 VAL A 59 4.213 2.804 0.364 1.00 0.00 H new ATOM 0 HG21 VAL A 59 5.245 -0.057 0.424 1.00 0.00 H new ATOM 0 HG22 VAL A 59 5.628 1.123 -0.852 1.00 0.00 H new ATOM 0 HG23 VAL A 59 6.941 0.285 0.008 1.00 0.00 H new ATOM 926 N GLN A 60 7.494 4.137 2.720 1.00 0.00 N ATOM 927 CA GLN A 60 7.447 5.257 3.658 1.00 0.00 C ATOM 928 C GLN A 60 7.933 6.548 3.003 1.00 0.00 C ATOM 929 O GLN A 60 7.290 7.590 3.120 1.00 0.00 O ATOM 930 CB GLN A 60 8.309 4.954 4.889 1.00 0.00 C ATOM 931 CG GLN A 60 7.437 4.347 5.995 1.00 0.00 C ATOM 932 CD GLN A 60 6.827 3.032 5.513 1.00 0.00 C ATOM 933 OE1 GLN A 60 7.372 1.958 5.765 1.00 0.00 O ATOM 934 NE2 GLN A 60 5.717 3.057 4.824 1.00 0.00 N ATOM 0 H GLN A 60 8.064 3.349 3.029 1.00 0.00 H new ATOM 0 HA GLN A 60 6.409 5.392 3.962 1.00 0.00 H new ATOM 0 HB2 GLN A 60 9.109 4.263 4.623 1.00 0.00 H new ATOM 0 HB3 GLN A 60 8.783 5.868 5.247 1.00 0.00 H new ATOM 0 HG2 GLN A 60 8.036 4.174 6.889 1.00 0.00 H new ATOM 0 HG3 GLN A 60 6.647 5.045 6.271 1.00 0.00 H new ATOM 0 HE21 GLN A 60 5.266 3.948 4.616 1.00 0.00 H new ATOM 0 HE22 GLN A 60 5.302 2.186 4.495 1.00 0.00 H new ATOM 943 N ARG A 61 9.069 6.478 2.314 1.00 0.00 N ATOM 944 CA ARG A 61 9.600 7.671 1.657 1.00 0.00 C ATOM 945 C ARG A 61 8.709 8.074 0.476 1.00 0.00 C ATOM 946 O ARG A 61 8.673 9.242 0.086 1.00 0.00 O ATOM 947 CB ARG A 61 11.048 7.456 1.190 1.00 0.00 C ATOM 948 CG ARG A 61 11.116 6.329 0.165 1.00 0.00 C ATOM 949 CD ARG A 61 12.463 5.614 0.282 1.00 0.00 C ATOM 950 NE ARG A 61 12.599 4.976 1.593 1.00 0.00 N ATOM 951 CZ ARG A 61 13.792 4.628 2.099 1.00 0.00 C ATOM 952 NH1 ARG A 61 14.901 4.831 1.429 1.00 0.00 N ATOM 953 NH2 ARG A 61 13.849 4.072 3.277 1.00 0.00 N ATOM 0 H ARG A 61 9.628 5.633 2.197 1.00 0.00 H new ATOM 0 HA ARG A 61 9.602 8.481 2.387 1.00 0.00 H new ATOM 0 HB2 ARG A 61 11.436 8.376 0.754 1.00 0.00 H new ATOM 0 HB3 ARG A 61 11.681 7.217 2.045 1.00 0.00 H new ATOM 0 HG2 ARG A 61 10.302 5.623 0.330 1.00 0.00 H new ATOM 0 HG3 ARG A 61 10.991 6.730 -0.841 1.00 0.00 H new ATOM 0 HD2 ARG A 61 12.551 4.864 -0.504 1.00 0.00 H new ATOM 0 HD3 ARG A 61 13.273 6.328 0.134 1.00 0.00 H new ATOM 0 HE ARG A 61 11.758 4.790 2.140 1.00 0.00 H new ATOM 0 HH11 ARG A 61 14.867 5.261 0.505 1.00 0.00 H new ATOM 0 HH12 ARG A 61 15.798 4.559 1.832 1.00 0.00 H new ATOM 0 HH21 ARG A 61 12.992 3.906 3.804 1.00 0.00 H new ATOM 0 HH22 ARG A 61 14.751 3.803 3.671 1.00 0.00 H new ATOM 967 N HIS A 62 7.967 7.107 -0.072 1.00 0.00 N ATOM 968 CA HIS A 62 7.060 7.393 -1.184 1.00 0.00 C ATOM 969 C HIS A 62 5.754 7.980 -0.656 1.00 0.00 C ATOM 970 O HIS A 62 5.208 8.930 -1.217 1.00 0.00 O ATOM 971 CB HIS A 62 6.736 6.118 -1.965 1.00 0.00 C ATOM 972 CG HIS A 62 7.842 5.818 -2.936 1.00 0.00 C ATOM 973 ND1 HIS A 62 9.160 5.703 -2.540 1.00 0.00 N ATOM 974 CD2 HIS A 62 7.838 5.614 -4.294 1.00 0.00 C ATOM 975 CE1 HIS A 62 9.894 5.447 -3.637 1.00 0.00 C ATOM 976 NE2 HIS A 62 9.136 5.379 -4.735 1.00 0.00 N ATOM 0 H HIS A 62 7.976 6.133 0.232 1.00 0.00 H new ATOM 0 HA HIS A 62 7.555 8.106 -1.843 1.00 0.00 H new ATOM 0 HB2 HIS A 62 6.608 5.282 -1.277 1.00 0.00 H new ATOM 0 HB3 HIS A 62 5.794 6.238 -2.500 1.00 0.00 H new ATOM 0 HD1 HIS A 62 9.513 5.796 -1.587 1.00 0.00 H new ATOM 0 HD2 HIS A 62 6.961 5.633 -4.924 1.00 0.00 H new ATOM 0 HE1 HIS A 62 10.966 5.313 -3.631 1.00 0.00 H new ATOM 984 N ARG A 63 5.265 7.396 0.431 1.00 0.00 N ATOM 985 CA ARG A 63 4.018 7.854 1.041 1.00 0.00 C ATOM 986 C ARG A 63 4.256 9.100 1.891 1.00 0.00 C ATOM 987 O ARG A 63 3.333 9.875 2.139 1.00 0.00 O ATOM 988 CB ARG A 63 3.379 6.754 1.900 1.00 0.00 C ATOM 989 CG ARG A 63 4.359 6.263 2.966 1.00 0.00 C ATOM 990 CD ARG A 63 3.981 6.847 4.331 1.00 0.00 C ATOM 991 NE ARG A 63 3.170 5.897 5.095 1.00 0.00 N ATOM 992 CZ ARG A 63 2.847 6.106 6.380 1.00 0.00 C ATOM 993 NH1 ARG A 63 3.247 7.183 7.014 1.00 0.00 N ATOM 994 NH2 ARG A 63 2.122 5.223 7.010 1.00 0.00 N ATOM 0 H ARG A 63 5.707 6.610 0.907 1.00 0.00 H new ATOM 0 HA ARG A 63 3.332 8.102 0.231 1.00 0.00 H new ATOM 0 HB2 ARG A 63 2.477 7.136 2.377 1.00 0.00 H new ATOM 0 HB3 ARG A 63 3.076 5.921 1.266 1.00 0.00 H new ATOM 0 HG2 ARG A 63 4.346 5.174 3.010 1.00 0.00 H new ATOM 0 HG3 ARG A 63 5.374 6.559 2.703 1.00 0.00 H new ATOM 0 HD2 ARG A 63 4.884 7.093 4.889 1.00 0.00 H new ATOM 0 HD3 ARG A 63 3.428 7.776 4.194 1.00 0.00 H new ATOM 0 HE ARG A 63 2.840 5.049 4.635 1.00 0.00 H new ATOM 0 HH11 ARG A 63 3.814 7.879 6.530 1.00 0.00 H new ATOM 0 HH12 ARG A 63 2.991 7.324 7.991 1.00 0.00 H new ATOM 0 HH21 ARG A 63 1.806 4.383 6.525 1.00 0.00 H new ATOM 0 HH22 ARG A 63 1.871 5.373 7.987 1.00 0.00 H new ATOM 1008 N LYS A 64 5.501 9.309 2.318 1.00 0.00 N ATOM 1009 CA LYS A 64 5.819 10.497 3.104 1.00 0.00 C ATOM 1010 C LYS A 64 5.666 11.735 2.220 1.00 0.00 C ATOM 1011 O LYS A 64 5.302 12.813 2.689 1.00 0.00 O ATOM 1012 CB LYS A 64 7.252 10.431 3.644 1.00 0.00 C ATOM 1013 CG LYS A 64 7.517 11.635 4.553 1.00 0.00 C ATOM 1014 CD LYS A 64 8.891 11.487 5.210 1.00 0.00 C ATOM 1015 CE LYS A 64 8.864 12.123 6.601 1.00 0.00 C ATOM 1016 NZ LYS A 64 10.206 11.990 7.235 1.00 0.00 N ATOM 0 H LYS A 64 6.289 8.686 2.138 1.00 0.00 H new ATOM 0 HA LYS A 64 5.135 10.549 3.951 1.00 0.00 H new ATOM 0 HB2 LYS A 64 7.399 9.505 4.199 1.00 0.00 H new ATOM 0 HB3 LYS A 64 7.962 10.424 2.817 1.00 0.00 H new ATOM 0 HG2 LYS A 64 7.477 12.557 3.973 1.00 0.00 H new ATOM 0 HG3 LYS A 64 6.743 11.705 5.317 1.00 0.00 H new ATOM 0 HD2 LYS A 64 9.158 10.433 5.286 1.00 0.00 H new ATOM 0 HD3 LYS A 64 9.653 11.965 4.595 1.00 0.00 H new ATOM 0 HE2 LYS A 64 8.588 13.175 6.526 1.00 0.00 H new ATOM 0 HE3 LYS A 64 8.108 11.638 7.219 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 10.188 12.422 8.181 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 10.452 10.983 7.319 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 10.917 12.472 6.648 1.00 0.00 H new ATOM 1030 N MET A 65 5.938 11.555 0.924 1.00 0.00 N ATOM 1031 CA MET A 65 5.820 12.648 -0.035 1.00 0.00 C ATOM 1032 C MET A 65 4.446 12.609 -0.698 1.00 0.00 C ATOM 1033 O MET A 65 3.719 13.603 -0.720 1.00 0.00 O ATOM 1034 CB MET A 65 6.898 12.527 -1.114 1.00 0.00 C ATOM 1035 CG MET A 65 8.279 12.697 -0.475 1.00 0.00 C ATOM 1036 SD MET A 65 8.787 14.432 -0.571 1.00 0.00 S ATOM 1037 CE MET A 65 10.268 14.290 0.459 1.00 0.00 C ATOM 0 H MET A 65 6.239 10.668 0.521 1.00 0.00 H new ATOM 0 HA MET A 65 5.947 13.591 0.497 1.00 0.00 H new ATOM 0 HB2 MET A 65 6.829 11.556 -1.605 1.00 0.00 H new ATOM 0 HB3 MET A 65 6.745 13.284 -1.883 1.00 0.00 H new ATOM 0 HG2 MET A 65 8.251 12.373 0.565 1.00 0.00 H new ATOM 0 HG3 MET A 65 9.007 12.066 -0.986 1.00 0.00 H new ATOM 0 HE1 MET A 65 10.751 15.264 0.538 1.00 0.00 H new ATOM 0 HE2 MET A 65 9.988 13.942 1.453 1.00 0.00 H new ATOM 0 HE3 MET A 65 10.959 13.578 0.007 1.00 0.00 H new ATOM 1047 N LEU A 66 4.096 11.439 -1.228 1.00 0.00 N ATOM 1048 CA LEU A 66 2.804 11.258 -1.885 1.00 0.00 C ATOM 1049 C LEU A 66 1.732 10.954 -0.845 1.00 0.00 C ATOM 1050 O LEU A 66 2.007 10.912 0.352 1.00 0.00 O ATOM 1051 CB LEU A 66 2.867 10.102 -2.887 1.00 0.00 C ATOM 1052 CG LEU A 66 3.641 10.394 -4.173 1.00 0.00 C ATOM 1053 CD1 LEU A 66 3.006 11.586 -4.892 1.00 0.00 C ATOM 1054 CD2 LEU A 66 5.096 10.725 -3.829 1.00 0.00 C ATOM 0 H LEU A 66 4.685 10.607 -1.216 1.00 0.00 H new ATOM 0 HA LEU A 66 2.558 12.178 -2.414 1.00 0.00 H new ATOM 0 HB2 LEU A 66 3.322 9.242 -2.396 1.00 0.00 H new ATOM 0 HB3 LEU A 66 1.849 9.817 -3.152 1.00 0.00 H new ATOM 0 HG LEU A 66 3.609 9.518 -4.822 1.00 0.00 H new ATOM 0 HD11 LEU A 66 3.558 11.794 -5.809 1.00 0.00 H new ATOM 0 HD12 LEU A 66 1.970 11.353 -5.137 1.00 0.00 H new ATOM 0 HD13 LEU A 66 3.037 12.461 -4.243 1.00 0.00 H new ATOM 0 HD21 LEU A 66 5.648 10.933 -4.745 1.00 0.00 H new ATOM 0 HD22 LEU A 66 5.126 11.600 -3.180 1.00 0.00 H new ATOM 0 HD23 LEU A 66 5.551 9.877 -3.316 1.00 0.00 H new ATOM 1066 N ARG A 67 0.505 10.744 -1.309 1.00 0.00 N ATOM 1067 CA ARG A 67 -0.594 10.442 -0.396 1.00 0.00 C ATOM 1068 C ARG A 67 -1.569 9.469 -1.045 1.00 0.00 C ATOM 1069 O ARG A 67 -1.380 9.046 -2.183 1.00 0.00 O ATOM 1070 CB ARG A 67 -1.344 11.720 -0.013 1.00 0.00 C ATOM 1071 CG ARG A 67 -1.788 12.454 -1.281 1.00 0.00 C ATOM 1072 CD ARG A 67 -3.158 13.095 -1.050 1.00 0.00 C ATOM 1073 NE ARG A 67 -3.146 13.921 0.161 1.00 0.00 N ATOM 1074 CZ ARG A 67 -4.277 14.322 0.760 1.00 0.00 C ATOM 1075 NH1 ARG A 67 -5.454 13.990 0.285 1.00 0.00 N ATOM 1076 NH2 ARG A 67 -4.205 15.056 1.837 1.00 0.00 N ATOM 0 H ARG A 67 0.247 10.776 -2.295 1.00 0.00 H new ATOM 0 HA ARG A 67 -0.171 9.991 0.501 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -2.211 11.475 0.600 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -0.702 12.365 0.587 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -1.057 13.219 -1.545 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -1.838 11.758 -2.118 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -3.429 13.707 -1.911 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -3.918 12.319 -0.959 1.00 0.00 H new ATOM 0 HE ARG A 67 -2.250 14.199 0.560 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -5.521 13.416 -0.556 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -6.302 14.306 0.756 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -3.295 15.319 2.215 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -5.059 15.367 2.301 1.00 0.00 H new ATOM 1090 N HIS A 68 -2.619 9.116 -0.306 1.00 0.00 N ATOM 1091 CA HIS A 68 -3.623 8.187 -0.822 1.00 0.00 C ATOM 1092 C HIS A 68 -4.283 8.764 -2.069 1.00 0.00 C ATOM 1093 O HIS A 68 -4.871 9.846 -2.033 1.00 0.00 O ATOM 1094 CB HIS A 68 -4.697 7.917 0.234 1.00 0.00 C ATOM 1095 CG HIS A 68 -4.259 6.783 1.118 1.00 0.00 C ATOM 1096 ND1 HIS A 68 -3.548 6.991 2.289 1.00 0.00 N ATOM 1097 CD2 HIS A 68 -4.422 5.424 1.015 1.00 0.00 C ATOM 1098 CE1 HIS A 68 -3.312 5.786 2.839 1.00 0.00 C ATOM 1099 NE2 HIS A 68 -3.824 4.796 2.104 1.00 0.00 N ATOM 0 H HIS A 68 -2.796 9.454 0.640 1.00 0.00 H new ATOM 0 HA HIS A 68 -3.123 7.252 -1.073 1.00 0.00 H new ATOM 0 HB2 HIS A 68 -4.868 8.813 0.831 1.00 0.00 H new ATOM 0 HB3 HIS A 68 -5.643 7.671 -0.249 1.00 0.00 H new ATOM 0 HD2 HIS A 68 -4.936 4.919 0.211 1.00 0.00 H new ATOM 0 HE1 HIS A 68 -2.773 5.638 3.763 1.00 0.00 H new ATOM 0 HE2 HIS A 68 -3.785 3.795 2.298 1.00 0.00 H new ATOM 1107 N CYS A 69 -4.166 8.038 -3.180 1.00 0.00 N ATOM 1108 CA CYS A 69 -4.741 8.492 -4.455 1.00 0.00 C ATOM 1109 C CYS A 69 -6.211 8.917 -4.292 1.00 0.00 C ATOM 1110 O CYS A 69 -6.943 8.329 -3.496 1.00 0.00 O ATOM 1111 CB CYS A 69 -4.662 7.384 -5.514 1.00 0.00 C ATOM 1112 SG CYS A 69 -2.978 6.694 -5.627 1.00 0.00 S ATOM 0 H CYS A 69 -3.684 7.140 -3.228 1.00 0.00 H new ATOM 0 HA CYS A 69 -4.156 9.353 -4.778 1.00 0.00 H new ATOM 0 HB2 CYS A 69 -5.367 6.590 -5.266 1.00 0.00 H new ATOM 0 HB3 CYS A 69 -4.960 7.783 -6.484 1.00 0.00 H new