USER MOD reduce.3.24.130724 H: found=0, std=0, add=349, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 349 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 48 MET CE :methyl -178:sc= -0.496 (180deg=-0.512) USER MOD Set 1.2: A 55 TYR OH : rot 7:sc= 0.259 USER MOD Set 2.1: A 50 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Set 2.2: A 51 CYS SG : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 LYS NZ :NH3+ 159:sc= 0 (180deg=-0.392) USER MOD Single : A 59 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 THR OG1 : rot 180:sc= 0 USER MOD Single : A 63 TYR OH : rot 180:sc= 0 USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD Single : A 66 MET CE :methyl -167:sc= 0 (180deg=-0.254) USER MOD Single : A 72 ASN : amide:sc= 0.262 K(o=0.26,f=-1.6!) USER MOD ----------------------------------------------------------------- ATOM 98 N VAL A 26 1.259 8.000 10.123 1.00 0.00 N ATOM 99 CA VAL A 26 2.311 8.777 9.431 1.00 0.00 C ATOM 100 C VAL A 26 1.873 10.239 9.223 1.00 0.00 C ATOM 101 O VAL A 26 0.667 10.515 9.233 1.00 0.00 O ATOM 102 CB VAL A 26 2.672 8.151 8.062 1.00 0.00 C ATOM 103 CG1 VAL A 26 3.547 6.906 8.224 1.00 0.00 C ATOM 104 CG2 VAL A 26 1.452 7.799 7.201 1.00 0.00 C ATOM 0 HA VAL A 26 3.194 8.754 10.070 1.00 0.00 H new ATOM 0 HB VAL A 26 3.228 8.929 7.539 1.00 0.00 H new ATOM 0 HG11 VAL A 26 3.780 6.495 7.242 1.00 0.00 H new ATOM 0 HG12 VAL A 26 4.472 7.175 8.733 1.00 0.00 H new ATOM 0 HG13 VAL A 26 3.013 6.160 8.813 1.00 0.00 H new ATOM 0 HG21 VAL A 26 1.785 7.365 6.258 1.00 0.00 H new ATOM 0 HG22 VAL A 26 0.828 7.079 7.731 1.00 0.00 H new ATOM 0 HG23 VAL A 26 0.875 8.702 7.001 1.00 0.00 H new ATOM 114 N PRO A 27 2.808 11.189 9.011 1.00 0.00 N ATOM 115 CA PRO A 27 2.466 12.579 8.694 1.00 0.00 C ATOM 116 C PRO A 27 1.869 12.725 7.282 1.00 0.00 C ATOM 117 O PRO A 27 2.084 11.890 6.400 1.00 0.00 O ATOM 118 CB PRO A 27 3.782 13.355 8.835 1.00 0.00 C ATOM 119 CG PRO A 27 4.846 12.312 8.503 1.00 0.00 C ATOM 120 CD PRO A 27 4.257 11.035 9.099 1.00 0.00 C ATOM 0 HA PRO A 27 1.694 12.960 9.362 1.00 0.00 H new ATOM 0 HB2 PRO A 27 3.824 14.203 8.151 1.00 0.00 H new ATOM 0 HB3 PRO A 27 3.909 13.751 9.842 1.00 0.00 H new ATOM 0 HG2 PRO A 27 5.004 12.222 7.428 1.00 0.00 H new ATOM 0 HG3 PRO A 27 5.810 12.560 8.948 1.00 0.00 H new ATOM 0 HD2 PRO A 27 4.591 10.156 8.548 1.00 0.00 H new ATOM 0 HD3 PRO A 27 4.575 10.903 10.133 1.00 0.00 H new ATOM 128 N ILE A 28 1.167 13.839 7.045 1.00 0.00 N ATOM 129 CA ILE A 28 0.545 14.190 5.751 1.00 0.00 C ATOM 130 C ILE A 28 1.550 14.276 4.582 1.00 0.00 C ATOM 131 O ILE A 28 1.191 14.030 3.429 1.00 0.00 O ATOM 132 CB ILE A 28 -0.285 15.488 5.907 1.00 0.00 C ATOM 133 CG1 ILE A 28 -1.125 15.768 4.641 1.00 0.00 C ATOM 134 CG2 ILE A 28 0.593 16.702 6.270 1.00 0.00 C ATOM 135 CD1 ILE A 28 -2.245 16.795 4.858 1.00 0.00 C ATOM 0 H ILE A 28 1.008 14.545 7.764 1.00 0.00 H new ATOM 0 HA ILE A 28 -0.122 13.372 5.478 1.00 0.00 H new ATOM 0 HB ILE A 28 -0.969 15.329 6.741 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -0.466 16.125 3.850 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -1.564 14.833 4.293 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -0.034 17.588 6.369 1.00 0.00 H new ATOM 0 HG22 ILE A 28 1.104 16.512 7.214 1.00 0.00 H new ATOM 0 HG23 ILE A 28 1.331 16.865 5.484 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -2.791 16.940 3.926 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -2.928 16.432 5.626 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -1.812 17.744 5.176 1.00 0.00 H new ATOM 147 N GLY A 29 2.821 14.572 4.877 1.00 0.00 N ATOM 148 CA GLY A 29 3.906 14.703 3.900 1.00 0.00 C ATOM 149 C GLY A 29 4.666 13.406 3.574 1.00 0.00 C ATOM 150 O GLY A 29 5.679 13.469 2.873 1.00 0.00 O ATOM 0 H GLY A 29 3.132 14.732 5.835 1.00 0.00 H new ATOM 0 HA2 GLY A 29 3.491 15.103 2.975 1.00 0.00 H new ATOM 0 HA3 GLY A 29 4.620 15.438 4.273 1.00 0.00 H new ATOM 154 N TRP A 30 4.235 12.242 4.084 1.00 0.00 N ATOM 155 CA TRP A 30 4.879 10.948 3.826 1.00 0.00 C ATOM 156 C TRP A 30 4.823 10.543 2.336 1.00 0.00 C ATOM 157 O TRP A 30 3.909 10.928 1.600 1.00 0.00 O ATOM 158 CB TRP A 30 4.227 9.883 4.723 1.00 0.00 C ATOM 159 CG TRP A 30 4.910 8.551 4.707 1.00 0.00 C ATOM 160 CD1 TRP A 30 4.648 7.551 3.837 1.00 0.00 C ATOM 161 CD2 TRP A 30 6.014 8.079 5.539 1.00 0.00 C ATOM 162 NE1 TRP A 30 5.546 6.518 4.029 1.00 0.00 N ATOM 163 CE2 TRP A 30 6.414 6.793 5.065 1.00 0.00 C ATOM 164 CE3 TRP A 30 6.735 8.618 6.626 1.00 0.00 C ATOM 165 CZ2 TRP A 30 7.494 6.092 5.622 1.00 0.00 C ATOM 166 CZ3 TRP A 30 7.804 7.911 7.210 1.00 0.00 C ATOM 167 CH2 TRP A 30 8.189 6.654 6.707 1.00 0.00 C ATOM 0 H TRP A 30 3.420 12.174 4.694 1.00 0.00 H new ATOM 0 HA TRP A 30 5.938 11.035 4.068 1.00 0.00 H new ATOM 0 HB2 TRP A 30 4.206 10.254 5.748 1.00 0.00 H new ATOM 0 HB3 TRP A 30 3.191 9.749 4.411 1.00 0.00 H new ATOM 0 HD1 TRP A 30 3.856 7.558 3.102 1.00 0.00 H new ATOM 0 HE1 TRP A 30 5.564 5.662 3.475 1.00 0.00 H new ATOM 0 HE3 TRP A 30 6.463 9.588 7.016 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 7.788 5.133 5.222 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 8.332 8.337 8.050 1.00 0.00 H new ATOM 0 HH2 TRP A 30 9.016 6.123 7.154 1.00 0.00 H new ATOM 178 N SER A 31 5.789 9.734 1.891 1.00 0.00 N ATOM 179 CA SER A 31 5.881 9.166 0.536 1.00 0.00 C ATOM 180 C SER A 31 4.831 8.066 0.297 1.00 0.00 C ATOM 181 O SER A 31 5.088 6.880 0.514 1.00 0.00 O ATOM 182 CB SER A 31 7.296 8.622 0.285 1.00 0.00 C ATOM 183 OG SER A 31 8.257 9.664 0.394 1.00 0.00 O ATOM 0 H SER A 31 6.563 9.443 2.488 1.00 0.00 H new ATOM 0 HA SER A 31 5.674 9.969 -0.172 1.00 0.00 H new ATOM 0 HB2 SER A 31 7.522 7.834 1.004 1.00 0.00 H new ATOM 0 HB3 SER A 31 7.349 8.173 -0.707 1.00 0.00 H new ATOM 0 HG SER A 31 9.153 9.301 0.233 1.00 0.00 H new ATOM 189 N GLU A 32 3.634 8.453 -0.147 1.00 0.00 N ATOM 190 CA GLU A 32 2.504 7.565 -0.479 1.00 0.00 C ATOM 191 C GLU A 32 2.285 7.429 -2.010 1.00 0.00 C ATOM 192 O GLU A 32 2.712 8.308 -2.771 1.00 0.00 O ATOM 193 CB GLU A 32 1.239 8.061 0.255 1.00 0.00 C ATOM 194 CG GLU A 32 0.801 9.483 -0.120 1.00 0.00 C ATOM 195 CD GLU A 32 -0.541 9.845 0.548 1.00 0.00 C ATOM 196 OE1 GLU A 32 -0.561 10.135 1.768 1.00 0.00 O ATOM 197 OE2 GLU A 32 -1.587 9.856 -0.146 1.00 0.00 O ATOM 0 H GLU A 32 3.409 9.437 -0.294 1.00 0.00 H new ATOM 0 HA GLU A 32 2.738 6.558 -0.135 1.00 0.00 H new ATOM 0 HB2 GLU A 32 0.419 7.374 0.044 1.00 0.00 H new ATOM 0 HB3 GLU A 32 1.419 8.021 1.329 1.00 0.00 H new ATOM 0 HG2 GLU A 32 1.567 10.195 0.186 1.00 0.00 H new ATOM 0 HG3 GLU A 32 0.705 9.564 -1.203 1.00 0.00 H new ATOM 204 N PRO A 33 1.637 6.346 -2.492 1.00 0.00 N ATOM 205 CA PRO A 33 1.410 6.106 -3.924 1.00 0.00 C ATOM 206 C PRO A 33 0.304 6.986 -4.538 1.00 0.00 C ATOM 207 O PRO A 33 -0.457 7.651 -3.831 1.00 0.00 O ATOM 208 CB PRO A 33 1.043 4.621 -4.014 1.00 0.00 C ATOM 209 CG PRO A 33 0.342 4.359 -2.682 1.00 0.00 C ATOM 210 CD PRO A 33 1.171 5.199 -1.718 1.00 0.00 C ATOM 0 HA PRO A 33 2.300 6.366 -4.497 1.00 0.00 H new ATOM 0 HB2 PRO A 33 0.388 4.418 -4.861 1.00 0.00 H new ATOM 0 HB3 PRO A 33 1.926 3.994 -4.136 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -0.702 4.672 -2.702 1.00 0.00 H new ATOM 0 HG3 PRO A 33 0.353 3.302 -2.416 1.00 0.00 H new ATOM 0 HD2 PRO A 33 0.573 5.520 -0.865 1.00 0.00 H new ATOM 0 HD3 PRO A 33 2.010 4.627 -1.322 1.00 0.00 H new ATOM 218 N VAL A 34 0.181 6.948 -5.873 1.00 0.00 N ATOM 219 CA VAL A 34 -0.885 7.614 -6.647 1.00 0.00 C ATOM 220 C VAL A 34 -1.991 6.628 -7.044 1.00 0.00 C ATOM 221 O VAL A 34 -1.718 5.504 -7.476 1.00 0.00 O ATOM 222 CB VAL A 34 -0.302 8.355 -7.867 1.00 0.00 C ATOM 223 CG1 VAL A 34 0.162 7.428 -8.996 1.00 0.00 C ATOM 224 CG2 VAL A 34 -1.292 9.373 -8.444 1.00 0.00 C ATOM 0 H VAL A 34 0.838 6.439 -6.464 1.00 0.00 H new ATOM 0 HA VAL A 34 -1.348 8.363 -6.005 1.00 0.00 H new ATOM 0 HB VAL A 34 0.576 8.868 -7.475 1.00 0.00 H new ATOM 0 HG11 VAL A 34 0.559 8.025 -9.817 1.00 0.00 H new ATOM 0 HG12 VAL A 34 0.940 6.761 -8.623 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -0.682 6.837 -9.352 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -0.842 9.873 -9.302 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -2.200 8.859 -8.759 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -1.539 10.112 -7.682 1.00 0.00 H new ATOM 234 N LYS A 35 -3.251 7.051 -6.897 1.00 0.00 N ATOM 235 CA LYS A 35 -4.442 6.300 -7.329 1.00 0.00 C ATOM 236 C LYS A 35 -4.536 6.264 -8.865 1.00 0.00 C ATOM 237 O LYS A 35 -4.168 7.232 -9.533 1.00 0.00 O ATOM 238 CB LYS A 35 -5.684 6.955 -6.690 1.00 0.00 C ATOM 239 CG LYS A 35 -6.921 6.041 -6.722 1.00 0.00 C ATOM 240 CD LYS A 35 -8.226 6.760 -6.352 1.00 0.00 C ATOM 241 CE LYS A 35 -8.252 7.179 -4.875 1.00 0.00 C ATOM 242 NZ LYS A 35 -9.522 7.867 -4.524 1.00 0.00 N ATOM 0 H LYS A 35 -3.480 7.946 -6.464 1.00 0.00 H new ATOM 0 HA LYS A 35 -4.377 5.263 -6.999 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -5.459 7.219 -5.657 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -5.910 7.884 -7.214 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -7.021 5.614 -7.720 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -6.766 5.210 -6.034 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -8.345 7.642 -6.981 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -9.072 6.105 -6.558 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -8.128 6.299 -4.244 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -7.410 7.840 -4.669 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -9.505 8.136 -3.519 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -9.628 8.720 -5.109 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -10.323 7.227 -4.698 1.00 0.00 H new ATOM 256 N GLY A 36 -5.073 5.182 -9.434 1.00 0.00 N ATOM 257 CA GLY A 36 -5.265 5.032 -10.886 1.00 0.00 C ATOM 258 C GLY A 36 -6.575 5.616 -11.453 1.00 0.00 C ATOM 259 O GLY A 36 -6.684 5.781 -12.668 1.00 0.00 O ATOM 0 H GLY A 36 -5.391 4.375 -8.898 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -4.427 5.507 -11.395 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -5.226 3.971 -11.131 1.00 0.00 H new ATOM 263 N LEU A 37 -7.557 5.942 -10.595 1.00 0.00 N ATOM 264 CA LEU A 37 -8.908 6.440 -10.938 1.00 0.00 C ATOM 265 C LEU A 37 -9.596 5.628 -12.063 1.00 0.00 C ATOM 266 O LEU A 37 -10.107 6.174 -13.045 1.00 0.00 O ATOM 267 CB LEU A 37 -8.896 7.964 -11.207 1.00 0.00 C ATOM 268 CG LEU A 37 -8.680 8.851 -9.966 1.00 0.00 C ATOM 269 CD1 LEU A 37 -7.203 9.091 -9.653 1.00 0.00 C ATOM 270 CD2 LEU A 37 -9.325 10.220 -10.184 1.00 0.00 C ATOM 0 H LEU A 37 -7.426 5.862 -9.587 1.00 0.00 H new ATOM 0 HA LEU A 37 -9.533 6.277 -10.060 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -8.110 8.182 -11.930 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -9.842 8.242 -11.671 1.00 0.00 H new ATOM 0 HG LEU A 37 -9.134 8.316 -9.132 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -7.116 9.722 -8.769 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -6.711 8.136 -9.467 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -6.727 9.586 -10.500 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -9.168 10.841 -9.302 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -8.873 10.701 -11.052 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -10.394 10.095 -10.354 1.00 0.00 H new ATOM 282 N CYS A 38 -9.615 4.303 -11.904 1.00 0.00 N ATOM 283 CA CYS A 38 -10.232 3.356 -12.848 1.00 0.00 C ATOM 284 C CYS A 38 -11.660 2.951 -12.428 1.00 0.00 C ATOM 285 O CYS A 38 -12.124 3.270 -11.328 1.00 0.00 O ATOM 286 CB CYS A 38 -9.344 2.109 -12.971 1.00 0.00 C ATOM 287 SG CYS A 38 -7.585 2.437 -13.264 1.00 0.00 S ATOM 0 H CYS A 38 -9.193 3.843 -11.097 1.00 0.00 H new ATOM 0 HA CYS A 38 -10.315 3.856 -13.813 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -9.440 1.523 -12.057 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -9.723 1.492 -13.786 1.00 0.00 H new ATOM 292 N LYS A 39 -12.348 2.194 -13.295 1.00 0.00 N ATOM 293 CA LYS A 39 -13.668 1.586 -13.027 1.00 0.00 C ATOM 294 C LYS A 39 -13.604 0.459 -11.980 1.00 0.00 C ATOM 295 O LYS A 39 -14.537 0.302 -11.190 1.00 0.00 O ATOM 296 CB LYS A 39 -14.273 1.066 -14.346 1.00 0.00 C ATOM 297 CG LYS A 39 -14.527 2.196 -15.365 1.00 0.00 C ATOM 298 CD LYS A 39 -15.019 1.676 -16.726 1.00 0.00 C ATOM 299 CE LYS A 39 -16.425 1.056 -16.705 1.00 0.00 C ATOM 300 NZ LYS A 39 -17.489 2.072 -16.488 1.00 0.00 N ATOM 0 H LYS A 39 -11.996 1.980 -14.228 1.00 0.00 H new ATOM 0 HA LYS A 39 -14.308 2.362 -12.606 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -13.600 0.330 -14.785 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -15.212 0.554 -14.135 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -15.265 2.887 -14.957 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -13.607 2.762 -15.509 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -15.010 2.500 -17.439 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -14.313 0.930 -17.092 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -16.606 0.540 -17.648 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -16.477 0.306 -15.916 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -18.418 1.605 -16.482 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -17.334 2.547 -15.576 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -17.460 2.775 -17.254 1.00 0.00 H new ATOM 314 N ALA A 40 -12.512 -0.312 -11.965 1.00 0.00 N ATOM 315 CA ALA A 40 -12.241 -1.398 -11.014 1.00 0.00 C ATOM 316 C ALA A 40 -11.427 -0.935 -9.785 1.00 0.00 C ATOM 317 O ALA A 40 -10.797 0.130 -9.798 1.00 0.00 O ATOM 318 CB ALA A 40 -11.508 -2.513 -11.775 1.00 0.00 C ATOM 0 H ALA A 40 -11.760 -0.192 -12.644 1.00 0.00 H new ATOM 0 HA ALA A 40 -13.188 -1.760 -10.613 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -11.292 -3.337 -11.095 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -12.137 -2.871 -12.590 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -10.575 -2.123 -12.181 1.00 0.00 H new ATOM 324 N ARG A 41 -11.396 -1.768 -8.732 1.00 0.00 N ATOM 325 CA ARG A 41 -10.654 -1.555 -7.472 1.00 0.00 C ATOM 326 C ARG A 41 -9.841 -2.799 -7.088 1.00 0.00 C ATOM 327 O ARG A 41 -10.351 -3.712 -6.435 1.00 0.00 O ATOM 328 CB ARG A 41 -11.605 -1.124 -6.336 1.00 0.00 C ATOM 329 CG ARG A 41 -12.358 0.186 -6.630 1.00 0.00 C ATOM 330 CD ARG A 41 -13.067 0.750 -5.389 1.00 0.00 C ATOM 331 NE ARG A 41 -14.082 -0.175 -4.842 1.00 0.00 N ATOM 332 CZ ARG A 41 -14.805 -0.004 -3.749 1.00 0.00 C ATOM 333 NH1 ARG A 41 -14.719 1.076 -3.022 1.00 0.00 N ATOM 334 NH2 ARG A 41 -15.639 -0.924 -3.357 1.00 0.00 N ATOM 0 H ARG A 41 -11.910 -2.649 -8.733 1.00 0.00 H new ATOM 0 HA ARG A 41 -9.945 -0.742 -7.633 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -12.330 -1.919 -6.158 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -11.031 -1.005 -5.417 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -11.655 0.927 -7.011 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -13.093 0.010 -7.416 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -12.326 0.966 -4.619 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -13.544 1.695 -5.647 1.00 0.00 H new ATOM 0 HE ARG A 41 -14.241 -1.037 -5.364 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -14.078 1.822 -3.291 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -15.293 1.174 -2.184 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -15.738 -1.785 -3.895 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -16.193 -0.784 -2.512 1.00 0.00 H new ATOM 348 N PHE A 42 -8.578 -2.842 -7.516 1.00 0.00 N ATOM 349 CA PHE A 42 -7.596 -3.869 -7.126 1.00 0.00 C ATOM 350 C PHE A 42 -7.196 -3.755 -5.641 1.00 0.00 C ATOM 351 O PHE A 42 -7.579 -2.802 -4.960 1.00 0.00 O ATOM 352 CB PHE A 42 -6.345 -3.754 -8.018 1.00 0.00 C ATOM 353 CG PHE A 42 -6.587 -3.664 -9.516 1.00 0.00 C ATOM 354 CD1 PHE A 42 -7.564 -4.464 -10.143 1.00 0.00 C ATOM 355 CD2 PHE A 42 -5.816 -2.774 -10.289 1.00 0.00 C ATOM 356 CE1 PHE A 42 -7.790 -4.350 -11.527 1.00 0.00 C ATOM 357 CE2 PHE A 42 -6.041 -2.661 -11.672 1.00 0.00 C ATOM 358 CZ PHE A 42 -7.032 -3.445 -12.289 1.00 0.00 C ATOM 0 H PHE A 42 -8.195 -2.149 -8.159 1.00 0.00 H new ATOM 0 HA PHE A 42 -8.063 -4.844 -7.264 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -5.785 -2.871 -7.709 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -5.709 -4.618 -7.826 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -8.141 -5.166 -9.559 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -5.050 -2.177 -9.818 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -8.545 -4.958 -12.003 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -5.453 -1.972 -12.260 1.00 0.00 H new ATOM 0 HZ PHE A 42 -7.211 -3.351 -13.350 1.00 0.00 H new ATOM 368 N THR A 43 -6.376 -4.693 -5.153 1.00 0.00 N ATOM 369 CA THR A 43 -5.852 -4.728 -3.773 1.00 0.00 C ATOM 370 C THR A 43 -4.322 -4.800 -3.783 1.00 0.00 C ATOM 371 O THR A 43 -3.748 -5.797 -4.231 1.00 0.00 O ATOM 372 CB THR A 43 -6.433 -5.914 -2.979 1.00 0.00 C ATOM 373 OG1 THR A 43 -7.842 -5.976 -3.104 1.00 0.00 O ATOM 374 CG2 THR A 43 -6.151 -5.779 -1.485 1.00 0.00 C ATOM 0 H THR A 43 -6.046 -5.474 -5.720 1.00 0.00 H new ATOM 0 HA THR A 43 -6.162 -3.807 -3.279 1.00 0.00 H new ATOM 0 HB THR A 43 -5.959 -6.805 -3.390 1.00 0.00 H new ATOM 0 HG1 THR A 43 -8.183 -6.739 -2.592 1.00 0.00 H new ATOM 0 HG21 THR A 43 -6.575 -6.633 -0.956 1.00 0.00 H new ATOM 0 HG22 THR A 43 -5.074 -5.748 -1.319 1.00 0.00 H new ATOM 0 HG23 THR A 43 -6.602 -4.860 -1.111 1.00 0.00 H new ATOM 382 N ARG A 44 -3.653 -3.741 -3.315 1.00 0.00 N ATOM 383 CA ARG A 44 -2.191 -3.657 -3.115 1.00 0.00 C ATOM 384 C ARG A 44 -1.853 -3.495 -1.635 1.00 0.00 C ATOM 385 O ARG A 44 -2.729 -3.203 -0.823 1.00 0.00 O ATOM 386 CB ARG A 44 -1.607 -2.464 -3.894 1.00 0.00 C ATOM 387 CG ARG A 44 -1.706 -2.540 -5.420 1.00 0.00 C ATOM 388 CD ARG A 44 -1.007 -3.745 -6.053 1.00 0.00 C ATOM 389 NE ARG A 44 -1.944 -4.863 -6.248 1.00 0.00 N ATOM 390 CZ ARG A 44 -2.636 -5.162 -7.331 1.00 0.00 C ATOM 391 NH1 ARG A 44 -2.674 -4.385 -8.376 1.00 0.00 N ATOM 392 NH2 ARG A 44 -3.332 -6.261 -7.367 1.00 0.00 N ATOM 0 H ARG A 44 -4.130 -2.879 -3.052 1.00 0.00 H new ATOM 0 HA ARG A 44 -1.754 -4.585 -3.484 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -2.113 -1.557 -3.562 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -0.556 -2.359 -3.624 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -2.759 -2.561 -5.700 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -1.282 -1.629 -5.843 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -0.577 -3.456 -7.012 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -0.182 -4.065 -5.417 1.00 0.00 H new ATOM 0 HE ARG A 44 -2.074 -5.482 -5.448 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -2.156 -3.507 -8.378 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -3.222 -4.655 -9.193 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -3.341 -6.886 -6.561 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -3.869 -6.498 -8.201 1.00 0.00 H new ATOM 406 N TYR A 45 -0.574 -3.628 -1.302 1.00 0.00 N ATOM 407 CA TYR A 45 -0.037 -3.491 0.049 1.00 0.00 C ATOM 408 C TYR A 45 1.245 -2.643 0.013 1.00 0.00 C ATOM 409 O TYR A 45 2.141 -2.881 -0.799 1.00 0.00 O ATOM 410 CB TYR A 45 0.182 -4.897 0.633 1.00 0.00 C ATOM 411 CG TYR A 45 -1.076 -5.754 0.688 1.00 0.00 C ATOM 412 CD1 TYR A 45 -1.956 -5.649 1.786 1.00 0.00 C ATOM 413 CD2 TYR A 45 -1.386 -6.631 -0.372 1.00 0.00 C ATOM 414 CE1 TYR A 45 -3.123 -6.437 1.836 1.00 0.00 C ATOM 415 CE2 TYR A 45 -2.555 -7.415 -0.327 1.00 0.00 C ATOM 416 CZ TYR A 45 -3.424 -7.325 0.780 1.00 0.00 C ATOM 417 OH TYR A 45 -4.547 -8.093 0.821 1.00 0.00 O ATOM 0 H TYR A 45 0.146 -3.843 -1.992 1.00 0.00 H new ATOM 0 HA TYR A 45 -0.735 -2.967 0.702 1.00 0.00 H new ATOM 0 HB2 TYR A 45 0.934 -5.413 0.036 1.00 0.00 H new ATOM 0 HB3 TYR A 45 0.587 -4.801 1.641 1.00 0.00 H new ATOM 0 HD1 TYR A 45 -1.734 -4.963 2.590 1.00 0.00 H new ATOM 0 HD2 TYR A 45 -0.724 -6.702 -1.222 1.00 0.00 H new ATOM 0 HE1 TYR A 45 -3.788 -6.362 2.683 1.00 0.00 H new ATOM 0 HE2 TYR A 45 -2.786 -8.086 -1.141 1.00 0.00 H new ATOM 0 HH TYR A 45 -4.596 -8.644 0.012 1.00 0.00 H new ATOM 427 N TYR A 46 1.326 -1.622 0.867 1.00 0.00 N ATOM 428 CA TYR A 46 2.431 -0.657 0.913 1.00 0.00 C ATOM 429 C TYR A 46 2.945 -0.487 2.347 1.00 0.00 C ATOM 430 O TYR A 46 2.163 -0.240 3.270 1.00 0.00 O ATOM 431 CB TYR A 46 1.973 0.701 0.355 1.00 0.00 C ATOM 432 CG TYR A 46 1.740 0.768 -1.146 1.00 0.00 C ATOM 433 CD1 TYR A 46 0.490 0.407 -1.687 1.00 0.00 C ATOM 434 CD2 TYR A 46 2.748 1.269 -1.995 1.00 0.00 C ATOM 435 CE1 TYR A 46 0.234 0.580 -3.063 1.00 0.00 C ATOM 436 CE2 TYR A 46 2.498 1.439 -3.372 1.00 0.00 C ATOM 437 CZ TYR A 46 1.233 1.107 -3.907 1.00 0.00 C ATOM 438 OH TYR A 46 0.961 1.339 -5.221 1.00 0.00 O ATOM 0 H TYR A 46 0.607 -1.436 1.566 1.00 0.00 H new ATOM 0 HA TYR A 46 3.245 -1.040 0.297 1.00 0.00 H new ATOM 0 HB2 TYR A 46 1.048 0.983 0.858 1.00 0.00 H new ATOM 0 HB3 TYR A 46 2.720 1.449 0.619 1.00 0.00 H new ATOM 0 HD1 TYR A 46 -0.275 -0.004 -1.045 1.00 0.00 H new ATOM 0 HD2 TYR A 46 3.716 1.524 -1.589 1.00 0.00 H new ATOM 0 HE1 TYR A 46 -0.728 0.308 -3.471 1.00 0.00 H new ATOM 0 HE2 TYR A 46 3.274 1.823 -4.018 1.00 0.00 H new ATOM 0 HH TYR A 46 1.757 1.703 -5.661 1.00 0.00 H new ATOM 448 N CYS A 47 4.260 -0.607 2.546 1.00 0.00 N ATOM 449 CA CYS A 47 4.900 -0.270 3.817 1.00 0.00 C ATOM 450 C CYS A 47 5.048 1.254 3.988 1.00 0.00 C ATOM 451 O CYS A 47 5.488 1.956 3.074 1.00 0.00 O ATOM 452 CB CYS A 47 6.241 -0.999 3.939 1.00 0.00 C ATOM 453 SG CYS A 47 6.984 -0.825 5.584 1.00 0.00 S ATOM 0 H CYS A 47 4.908 -0.940 1.832 1.00 0.00 H new ATOM 0 HA CYS A 47 4.259 -0.609 4.631 1.00 0.00 H new ATOM 0 HB2 CYS A 47 6.096 -2.057 3.720 1.00 0.00 H new ATOM 0 HB3 CYS A 47 6.931 -0.610 3.190 1.00 0.00 H new ATOM 458 N MET A 48 4.700 1.762 5.173 1.00 0.00 N ATOM 459 CA MET A 48 4.745 3.180 5.559 1.00 0.00 C ATOM 460 C MET A 48 5.638 3.359 6.803 1.00 0.00 C ATOM 461 O MET A 48 5.207 3.837 7.853 1.00 0.00 O ATOM 462 CB MET A 48 3.317 3.731 5.738 1.00 0.00 C ATOM 463 CG MET A 48 2.425 3.482 4.513 1.00 0.00 C ATOM 464 SD MET A 48 0.865 4.408 4.524 1.00 0.00 S ATOM 465 CE MET A 48 1.419 5.953 3.743 1.00 0.00 C ATOM 0 H MET A 48 4.362 1.168 5.930 1.00 0.00 H new ATOM 0 HA MET A 48 5.200 3.771 4.764 1.00 0.00 H new ATOM 0 HB2 MET A 48 2.861 3.269 6.614 1.00 0.00 H new ATOM 0 HB3 MET A 48 3.368 4.802 5.933 1.00 0.00 H new ATOM 0 HG2 MET A 48 2.982 3.743 3.613 1.00 0.00 H new ATOM 0 HG3 MET A 48 2.201 2.417 4.452 1.00 0.00 H new ATOM 0 HE1 MET A 48 0.588 6.658 3.701 1.00 0.00 H new ATOM 0 HE2 MET A 48 2.232 6.385 4.327 1.00 0.00 H new ATOM 0 HE3 MET A 48 1.769 5.744 2.732 1.00 0.00 H new ATOM 475 N GLY A 49 6.896 2.917 6.688 1.00 0.00 N ATOM 476 CA GLY A 49 7.941 3.010 7.715 1.00 0.00 C ATOM 477 C GLY A 49 8.203 1.671 8.410 1.00 0.00 C ATOM 478 O GLY A 49 9.163 0.976 8.074 1.00 0.00 O ATOM 0 H GLY A 49 7.229 2.464 5.837 1.00 0.00 H new ATOM 0 HA2 GLY A 49 8.865 3.365 7.258 1.00 0.00 H new ATOM 0 HA3 GLY A 49 7.649 3.751 8.459 1.00 0.00 H new ATOM 482 N ASN A 50 7.346 1.305 9.368 1.00 0.00 N ATOM 483 CA ASN A 50 7.464 0.090 10.194 1.00 0.00 C ATOM 484 C ASN A 50 6.225 -0.834 10.158 1.00 0.00 C ATOM 485 O ASN A 50 6.214 -1.873 10.818 1.00 0.00 O ATOM 486 CB ASN A 50 7.843 0.502 11.629 1.00 0.00 C ATOM 487 CG ASN A 50 6.690 1.152 12.377 1.00 0.00 C ATOM 488 OD1 ASN A 50 6.406 2.332 12.227 1.00 0.00 O ATOM 489 ND2 ASN A 50 5.980 0.407 13.192 1.00 0.00 N ATOM 0 H ASN A 50 6.523 1.861 9.601 1.00 0.00 H new ATOM 0 HA ASN A 50 8.254 -0.524 9.762 1.00 0.00 H new ATOM 0 HB2 ASN A 50 8.177 -0.378 12.179 1.00 0.00 H new ATOM 0 HB3 ASN A 50 8.684 1.194 11.594 1.00 0.00 H new ATOM 0 HD21 ASN A 50 5.193 0.813 13.699 1.00 0.00 H new ATOM 0 HD22 ASN A 50 6.215 -0.577 13.319 1.00 0.00 H new ATOM 496 N CYS A 51 5.197 -0.471 9.388 1.00 0.00 N ATOM 497 CA CYS A 51 3.942 -1.206 9.210 1.00 0.00 C ATOM 498 C CYS A 51 3.548 -1.233 7.727 1.00 0.00 C ATOM 499 O CYS A 51 3.772 -0.255 7.011 1.00 0.00 O ATOM 500 CB CYS A 51 2.846 -0.502 10.024 1.00 0.00 C ATOM 501 SG CYS A 51 2.740 -0.959 11.774 1.00 0.00 S ATOM 0 H CYS A 51 5.219 0.390 8.842 1.00 0.00 H new ATOM 0 HA CYS A 51 4.066 -2.233 9.553 1.00 0.00 H new ATOM 0 HB2 CYS A 51 3.007 0.574 9.959 1.00 0.00 H new ATOM 0 HB3 CYS A 51 1.884 -0.709 9.556 1.00 0.00 H new ATOM 0 HG CYS A 51 1.778 -0.291 12.339 1.00 0.00 H new ATOM 506 N CYS A 52 2.907 -2.317 7.281 1.00 0.00 N ATOM 507 CA CYS A 52 2.341 -2.452 5.938 1.00 0.00 C ATOM 508 C CYS A 52 0.807 -2.353 5.969 1.00 0.00 C ATOM 509 O CYS A 52 0.149 -2.970 6.811 1.00 0.00 O ATOM 510 CB CYS A 52 2.850 -3.752 5.306 1.00 0.00 C ATOM 511 SG CYS A 52 2.440 -3.930 3.551 1.00 0.00 S ATOM 0 H CYS A 52 2.764 -3.145 7.859 1.00 0.00 H new ATOM 0 HA CYS A 52 2.674 -1.626 5.310 1.00 0.00 H new ATOM 0 HB2 CYS A 52 3.933 -3.800 5.422 1.00 0.00 H new ATOM 0 HB3 CYS A 52 2.433 -4.597 5.853 1.00 0.00 H new ATOM 516 N LYS A 53 0.242 -1.545 5.062 1.00 0.00 N ATOM 517 CA LYS A 53 -1.183 -1.189 4.979 1.00 0.00 C ATOM 518 C LYS A 53 -1.730 -1.482 3.577 1.00 0.00 C ATOM 519 O LYS A 53 -1.035 -1.284 2.578 1.00 0.00 O ATOM 520 CB LYS A 53 -1.327 0.294 5.380 1.00 0.00 C ATOM 521 CG LYS A 53 -2.789 0.738 5.552 1.00 0.00 C ATOM 522 CD LYS A 53 -2.963 2.231 5.882 1.00 0.00 C ATOM 523 CE LYS A 53 -2.826 2.599 7.370 1.00 0.00 C ATOM 524 NZ LYS A 53 -1.416 2.726 7.831 1.00 0.00 N ATOM 0 H LYS A 53 0.793 -1.099 4.329 1.00 0.00 H new ATOM 0 HA LYS A 53 -1.777 -1.794 5.664 1.00 0.00 H new ATOM 0 HB2 LYS A 53 -0.790 0.465 6.313 1.00 0.00 H new ATOM 0 HB3 LYS A 53 -0.852 0.916 4.621 1.00 0.00 H new ATOM 0 HG2 LYS A 53 -3.335 0.515 4.635 1.00 0.00 H new ATOM 0 HG3 LYS A 53 -3.245 0.147 6.346 1.00 0.00 H new ATOM 0 HD2 LYS A 53 -2.225 2.799 5.315 1.00 0.00 H new ATOM 0 HD3 LYS A 53 -3.946 2.550 5.535 1.00 0.00 H new ATOM 0 HE2 LYS A 53 -3.344 3.541 7.551 1.00 0.00 H new ATOM 0 HE3 LYS A 53 -3.327 1.840 7.970 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 -1.384 3.301 8.697 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 -1.029 1.781 8.029 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 -0.848 3.184 7.090 1.00 0.00 H new ATOM 538 N VAL A 54 -2.969 -1.971 3.501 1.00 0.00 N ATOM 539 CA VAL A 54 -3.678 -2.230 2.234 1.00 0.00 C ATOM 540 C VAL A 54 -4.092 -0.922 1.533 1.00 0.00 C ATOM 541 O VAL A 54 -4.387 0.080 2.189 1.00 0.00 O ATOM 542 CB VAL A 54 -4.873 -3.174 2.478 1.00 0.00 C ATOM 543 CG1 VAL A 54 -6.033 -2.526 3.236 1.00 0.00 C ATOM 544 CG2 VAL A 54 -5.426 -3.772 1.184 1.00 0.00 C ATOM 0 H VAL A 54 -3.521 -2.204 4.326 1.00 0.00 H new ATOM 0 HA VAL A 54 -2.993 -2.732 1.550 1.00 0.00 H new ATOM 0 HB VAL A 54 -4.451 -3.963 3.101 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -6.834 -3.254 3.368 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -5.686 -2.188 4.212 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -6.407 -1.674 2.669 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -6.265 -4.428 1.416 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -5.763 -2.970 0.527 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -4.645 -4.345 0.685 1.00 0.00 H new ATOM 554 N TYR A 55 -4.119 -0.938 0.200 1.00 0.00 N ATOM 555 CA TYR A 55 -4.536 0.157 -0.684 1.00 0.00 C ATOM 556 C TYR A 55 -5.433 -0.376 -1.812 1.00 0.00 C ATOM 557 O TYR A 55 -5.103 -1.375 -2.458 1.00 0.00 O ATOM 558 CB TYR A 55 -3.298 0.858 -1.267 1.00 0.00 C ATOM 559 CG TYR A 55 -2.754 1.993 -0.414 1.00 0.00 C ATOM 560 CD1 TYR A 55 -1.946 1.736 0.713 1.00 0.00 C ATOM 561 CD2 TYR A 55 -3.077 3.322 -0.751 1.00 0.00 C ATOM 562 CE1 TYR A 55 -1.476 2.803 1.505 1.00 0.00 C ATOM 563 CE2 TYR A 55 -2.602 4.392 0.029 1.00 0.00 C ATOM 564 CZ TYR A 55 -1.801 4.134 1.162 1.00 0.00 C ATOM 565 OH TYR A 55 -1.357 5.167 1.928 1.00 0.00 O ATOM 0 H TYR A 55 -3.834 -1.764 -0.325 1.00 0.00 H new ATOM 0 HA TYR A 55 -5.110 0.880 -0.104 1.00 0.00 H new ATOM 0 HB2 TYR A 55 -2.511 0.118 -1.409 1.00 0.00 H new ATOM 0 HB3 TYR A 55 -3.549 1.250 -2.253 1.00 0.00 H new ATOM 0 HD1 TYR A 55 -1.687 0.719 0.970 1.00 0.00 H new ATOM 0 HD2 TYR A 55 -3.694 3.521 -1.615 1.00 0.00 H new ATOM 0 HE1 TYR A 55 -0.867 2.603 2.374 1.00 0.00 H new ATOM 0 HE2 TYR A 55 -2.850 5.409 -0.239 1.00 0.00 H new ATOM 0 HH TYR A 55 -0.734 4.828 2.605 1.00 0.00 H new ATOM 575 N GLU A 56 -6.559 0.298 -2.066 1.00 0.00 N ATOM 576 CA GLU A 56 -7.588 -0.108 -3.032 1.00 0.00 C ATOM 577 C GLU A 56 -8.023 1.084 -3.908 1.00 0.00 C ATOM 578 O GLU A 56 -8.493 2.100 -3.390 1.00 0.00 O ATOM 579 CB GLU A 56 -8.811 -0.746 -2.336 1.00 0.00 C ATOM 580 CG GLU A 56 -8.509 -1.802 -1.256 1.00 0.00 C ATOM 581 CD GLU A 56 -8.655 -1.221 0.168 1.00 0.00 C ATOM 582 OE1 GLU A 56 -7.811 -0.398 0.595 1.00 0.00 O ATOM 583 OE2 GLU A 56 -9.635 -1.578 0.868 1.00 0.00 O ATOM 0 H GLU A 56 -6.788 1.170 -1.590 1.00 0.00 H new ATOM 0 HA GLU A 56 -7.143 -0.867 -3.676 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -9.399 0.051 -1.880 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -9.437 -1.207 -3.100 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -9.186 -2.648 -1.375 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -7.497 -2.182 -1.392 1.00 0.00 H new ATOM 590 N GLY A 57 -7.830 0.988 -5.231 1.00 0.00 N ATOM 591 CA GLY A 57 -8.036 2.113 -6.164 1.00 0.00 C ATOM 592 C GLY A 57 -7.150 2.075 -7.415 1.00 0.00 C ATOM 593 O GLY A 57 -6.479 3.054 -7.744 1.00 0.00 O ATOM 0 H GLY A 57 -7.526 0.128 -5.688 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -9.081 2.123 -6.475 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -7.852 3.047 -5.633 1.00 0.00 H new ATOM 597 N CYS A 58 -7.150 0.942 -8.126 1.00 0.00 N ATOM 598 CA CYS A 58 -6.391 0.716 -9.365 1.00 0.00 C ATOM 599 C CYS A 58 -4.866 0.950 -9.228 1.00 0.00 C ATOM 600 O CYS A 58 -4.191 1.398 -10.157 1.00 0.00 O ATOM 601 CB CYS A 58 -7.049 1.530 -10.482 1.00 0.00 C ATOM 602 SG CYS A 58 -6.696 0.979 -12.171 1.00 0.00 S ATOM 0 H CYS A 58 -7.697 0.128 -7.846 1.00 0.00 H new ATOM 0 HA CYS A 58 -6.440 -0.343 -9.620 1.00 0.00 H new ATOM 0 HB2 CYS A 58 -8.128 1.511 -10.332 1.00 0.00 H new ATOM 0 HB3 CYS A 58 -6.732 2.568 -10.385 1.00 0.00 H new ATOM 607 N TYR A 59 -4.317 0.660 -8.045 1.00 0.00 N ATOM 608 CA TYR A 59 -2.888 0.775 -7.738 1.00 0.00 C ATOM 609 C TYR A 59 -2.090 -0.335 -8.448 1.00 0.00 C ATOM 610 O TYR A 59 -2.344 -1.527 -8.251 1.00 0.00 O ATOM 611 CB TYR A 59 -2.686 0.747 -6.213 1.00 0.00 C ATOM 612 CG TYR A 59 -3.206 1.975 -5.488 1.00 0.00 C ATOM 613 CD1 TYR A 59 -2.387 3.113 -5.360 1.00 0.00 C ATOM 614 CD2 TYR A 59 -4.505 1.986 -4.944 1.00 0.00 C ATOM 615 CE1 TYR A 59 -2.870 4.263 -4.704 1.00 0.00 C ATOM 616 CE2 TYR A 59 -4.999 3.143 -4.309 1.00 0.00 C ATOM 617 CZ TYR A 59 -4.182 4.286 -4.190 1.00 0.00 C ATOM 618 OH TYR A 59 -4.643 5.405 -3.567 1.00 0.00 O ATOM 0 H TYR A 59 -4.869 0.330 -7.253 1.00 0.00 H new ATOM 0 HA TYR A 59 -2.509 1.726 -8.112 1.00 0.00 H new ATOM 0 HB2 TYR A 59 -3.182 -0.135 -5.809 1.00 0.00 H new ATOM 0 HB3 TYR A 59 -1.622 0.639 -6.002 1.00 0.00 H new ATOM 0 HD1 TYR A 59 -1.386 3.105 -5.766 1.00 0.00 H new ATOM 0 HD2 TYR A 59 -5.125 1.104 -5.014 1.00 0.00 H new ATOM 0 HE1 TYR A 59 -2.233 5.129 -4.595 1.00 0.00 H new ATOM 0 HE2 TYR A 59 -6.004 3.154 -3.913 1.00 0.00 H new ATOM 0 HH TYR A 59 -5.566 5.258 -3.272 1.00 0.00 H new ATOM 628 N THR A 60 -1.127 0.049 -9.287 1.00 0.00 N ATOM 629 CA THR A 60 -0.264 -0.862 -10.072 1.00 0.00 C ATOM 630 C THR A 60 1.188 -0.919 -9.573 1.00 0.00 C ATOM 631 O THR A 60 1.962 -1.770 -10.020 1.00 0.00 O ATOM 632 CB THR A 60 -0.284 -0.478 -11.561 1.00 0.00 C ATOM 633 OG1 THR A 60 0.061 0.885 -11.717 1.00 0.00 O ATOM 634 CG2 THR A 60 -1.666 -0.693 -12.184 1.00 0.00 C ATOM 0 H THR A 60 -0.912 1.033 -9.451 1.00 0.00 H new ATOM 0 HA THR A 60 -0.684 -1.859 -9.936 1.00 0.00 H new ATOM 0 HB THR A 60 0.438 -1.120 -12.066 1.00 0.00 H new ATOM 0 HG1 THR A 60 0.047 1.119 -12.669 1.00 0.00 H new ATOM 0 HG21 THR A 60 -1.639 -0.410 -13.236 1.00 0.00 H new ATOM 0 HG22 THR A 60 -1.945 -1.743 -12.098 1.00 0.00 H new ATOM 0 HG23 THR A 60 -2.400 -0.079 -11.662 1.00 0.00 H new ATOM 642 N GLY A 61 1.557 -0.058 -8.619 1.00 0.00 N ATOM 643 CA GLY A 61 2.844 -0.054 -7.912 1.00 0.00 C ATOM 644 C GLY A 61 2.820 -0.870 -6.611 1.00 0.00 C ATOM 645 O GLY A 61 1.869 -1.607 -6.329 1.00 0.00 O ATOM 0 H GLY A 61 0.939 0.690 -8.304 1.00 0.00 H new ATOM 0 HA2 GLY A 61 3.615 -0.454 -8.571 1.00 0.00 H new ATOM 0 HA3 GLY A 61 3.123 0.975 -7.683 1.00 0.00 H new ATOM 649 N GLY A 62 3.879 -0.721 -5.809 1.00 0.00 N ATOM 650 CA GLY A 62 4.000 -1.343 -4.485 1.00 0.00 C ATOM 651 C GLY A 62 4.075 -2.872 -4.520 1.00 0.00 C ATOM 652 O GLY A 62 4.394 -3.481 -5.547 1.00 0.00 O ATOM 0 H GLY A 62 4.689 -0.156 -6.065 1.00 0.00 H new ATOM 0 HA2 GLY A 62 4.893 -0.957 -3.994 1.00 0.00 H new ATOM 0 HA3 GLY A 62 3.147 -1.045 -3.876 1.00 0.00 H new ATOM 656 N TYR A 63 3.813 -3.493 -3.371 1.00 0.00 N ATOM 657 CA TYR A 63 3.756 -4.946 -3.227 1.00 0.00 C ATOM 658 C TYR A 63 2.340 -5.470 -3.518 1.00 0.00 C ATOM 659 O TYR A 63 1.332 -4.889 -3.103 1.00 0.00 O ATOM 660 CB TYR A 63 4.234 -5.333 -1.822 1.00 0.00 C ATOM 661 CG TYR A 63 5.629 -4.833 -1.482 1.00 0.00 C ATOM 662 CD1 TYR A 63 6.759 -5.540 -1.938 1.00 0.00 C ATOM 663 CD2 TYR A 63 5.799 -3.662 -0.717 1.00 0.00 C ATOM 664 CE1 TYR A 63 8.054 -5.107 -1.591 1.00 0.00 C ATOM 665 CE2 TYR A 63 7.093 -3.228 -0.363 1.00 0.00 C ATOM 666 CZ TYR A 63 8.224 -3.957 -0.789 1.00 0.00 C ATOM 667 OH TYR A 63 9.471 -3.539 -0.434 1.00 0.00 O ATOM 0 H TYR A 63 3.632 -2.993 -2.501 1.00 0.00 H new ATOM 0 HA TYR A 63 4.418 -5.412 -3.957 1.00 0.00 H new ATOM 0 HB2 TYR A 63 3.530 -4.939 -1.089 1.00 0.00 H new ATOM 0 HB3 TYR A 63 4.216 -6.419 -1.730 1.00 0.00 H new ATOM 0 HD1 TYR A 63 6.632 -6.417 -2.556 1.00 0.00 H new ATOM 0 HD2 TYR A 63 4.936 -3.095 -0.401 1.00 0.00 H new ATOM 0 HE1 TYR A 63 8.917 -5.655 -1.939 1.00 0.00 H new ATOM 0 HE2 TYR A 63 7.219 -2.337 0.235 1.00 0.00 H new ATOM 0 HH TYR A 63 9.401 -2.732 0.117 1.00 0.00 H new ATOM 677 N SER A 64 2.251 -6.585 -4.241 1.00 0.00 N ATOM 678 CA SER A 64 0.981 -7.229 -4.620 1.00 0.00 C ATOM 679 C SER A 64 0.331 -8.040 -3.488 1.00 0.00 C ATOM 680 O SER A 64 -0.864 -8.336 -3.555 1.00 0.00 O ATOM 681 CB SER A 64 1.213 -8.134 -5.835 1.00 0.00 C ATOM 682 OG SER A 64 2.223 -9.091 -5.553 1.00 0.00 O ATOM 0 H SER A 64 3.072 -7.081 -4.590 1.00 0.00 H new ATOM 0 HA SER A 64 0.284 -6.425 -4.857 1.00 0.00 H new ATOM 0 HB2 SER A 64 0.286 -8.642 -6.101 1.00 0.00 H new ATOM 0 HB3 SER A 64 1.504 -7.531 -6.695 1.00 0.00 H new ATOM 0 HG SER A 64 2.360 -9.663 -6.337 1.00 0.00 H new ATOM 688 N ARG A 65 1.093 -8.375 -2.434 1.00 0.00 N ATOM 689 CA ARG A 65 0.697 -9.205 -1.280 1.00 0.00 C ATOM 690 C ARG A 65 1.242 -8.649 0.037 1.00 0.00 C ATOM 691 O ARG A 65 2.297 -8.015 0.061 1.00 0.00 O ATOM 692 CB ARG A 65 1.239 -10.631 -1.499 1.00 0.00 C ATOM 693 CG ARG A 65 0.434 -11.454 -2.513 1.00 0.00 C ATOM 694 CD ARG A 65 -0.825 -12.069 -1.885 1.00 0.00 C ATOM 695 NE ARG A 65 -1.409 -13.119 -2.745 1.00 0.00 N ATOM 696 CZ ARG A 65 -1.039 -14.386 -2.835 1.00 0.00 C ATOM 697 NH1 ARG A 65 -0.042 -14.874 -2.150 1.00 0.00 N ATOM 698 NH2 ARG A 65 -1.671 -15.205 -3.628 1.00 0.00 N ATOM 0 H ARG A 65 2.059 -8.056 -2.358 1.00 0.00 H new ATOM 0 HA ARG A 65 -0.391 -9.206 -1.209 1.00 0.00 H new ATOM 0 HB2 ARG A 65 2.273 -10.568 -1.837 1.00 0.00 H new ATOM 0 HB3 ARG A 65 1.247 -11.157 -0.544 1.00 0.00 H new ATOM 0 HG2 ARG A 65 0.148 -10.818 -3.350 1.00 0.00 H new ATOM 0 HG3 ARG A 65 1.063 -12.248 -2.916 1.00 0.00 H new ATOM 0 HD2 ARG A 65 -0.576 -12.493 -0.912 1.00 0.00 H new ATOM 0 HD3 ARG A 65 -1.565 -11.287 -1.713 1.00 0.00 H new ATOM 0 HE ARG A 65 -2.188 -12.834 -3.338 1.00 0.00 H new ATOM 0 HH11 ARG A 65 0.484 -14.272 -1.516 1.00 0.00 H new ATOM 0 HH12 ARG A 65 0.211 -15.857 -2.248 1.00 0.00 H new ATOM 0 HH21 ARG A 65 -2.457 -14.871 -4.185 1.00 0.00 H new ATOM 0 HH22 ARG A 65 -1.379 -16.180 -3.691 1.00 0.00 H new ATOM 712 N MET A 66 0.575 -8.984 1.145 1.00 0.00 N ATOM 713 CA MET A 66 1.035 -8.676 2.506 1.00 0.00 C ATOM 714 C MET A 66 2.382 -9.353 2.823 1.00 0.00 C ATOM 715 O MET A 66 3.265 -8.737 3.413 1.00 0.00 O ATOM 716 CB MET A 66 -0.050 -9.091 3.516 1.00 0.00 C ATOM 717 CG MET A 66 0.227 -8.557 4.930 1.00 0.00 C ATOM 718 SD MET A 66 0.056 -6.759 5.126 1.00 0.00 S ATOM 719 CE MET A 66 -1.748 -6.635 5.275 1.00 0.00 C ATOM 0 H MET A 66 -0.314 -9.484 1.124 1.00 0.00 H new ATOM 0 HA MET A 66 1.203 -7.602 2.581 1.00 0.00 H new ATOM 0 HB2 MET A 66 -1.018 -8.724 3.176 1.00 0.00 H new ATOM 0 HB3 MET A 66 -0.115 -10.179 3.548 1.00 0.00 H new ATOM 0 HG2 MET A 66 -0.453 -9.048 5.626 1.00 0.00 H new ATOM 0 HG3 MET A 66 1.239 -8.843 5.217 1.00 0.00 H new ATOM 0 HE1 MET A 66 -2.051 -5.593 5.171 1.00 0.00 H new ATOM 0 HE2 MET A 66 -2.219 -7.230 4.493 1.00 0.00 H new ATOM 0 HE3 MET A 66 -2.059 -7.007 6.251 1.00 0.00 H new ATOM 729 N GLY A 67 2.584 -10.601 2.383 1.00 0.00 N ATOM 730 CA GLY A 67 3.862 -11.311 2.542 1.00 0.00 C ATOM 731 C GLY A 67 5.032 -10.630 1.821 1.00 0.00 C ATOM 732 O GLY A 67 6.144 -10.578 2.346 1.00 0.00 O ATOM 0 H GLY A 67 1.867 -11.148 1.907 1.00 0.00 H new ATOM 0 HA2 GLY A 67 4.096 -11.390 3.604 1.00 0.00 H new ATOM 0 HA3 GLY A 67 3.754 -12.327 2.163 1.00 0.00 H new ATOM 736 N GLU A 68 4.786 -10.066 0.635 1.00 0.00 N ATOM 737 CA GLU A 68 5.812 -9.393 -0.173 1.00 0.00 C ATOM 738 C GLU A 68 6.319 -8.080 0.451 1.00 0.00 C ATOM 739 O GLU A 68 7.496 -7.765 0.281 1.00 0.00 O ATOM 740 CB GLU A 68 5.299 -9.158 -1.603 1.00 0.00 C ATOM 741 CG GLU A 68 5.137 -10.436 -2.434 1.00 0.00 C ATOM 742 CD GLU A 68 6.489 -11.080 -2.793 1.00 0.00 C ATOM 743 OE1 GLU A 68 7.077 -10.716 -3.840 1.00 0.00 O ATOM 744 OE2 GLU A 68 6.966 -11.963 -2.037 1.00 0.00 O ATOM 0 H GLU A 68 3.862 -10.063 0.203 1.00 0.00 H new ATOM 0 HA GLU A 68 6.671 -10.063 -0.204 1.00 0.00 H new ATOM 0 HB2 GLU A 68 4.337 -8.648 -1.552 1.00 0.00 H new ATOM 0 HB3 GLU A 68 5.988 -8.489 -2.118 1.00 0.00 H new ATOM 0 HG2 GLU A 68 4.533 -11.153 -1.878 1.00 0.00 H new ATOM 0 HG3 GLU A 68 4.594 -10.204 -3.350 1.00 0.00 H new ATOM 751 N CYS A 69 5.498 -7.350 1.221 1.00 0.00 N ATOM 752 CA CYS A 69 5.991 -6.254 2.070 1.00 0.00 C ATOM 753 C CYS A 69 6.582 -6.759 3.401 1.00 0.00 C ATOM 754 O CYS A 69 7.666 -6.326 3.795 1.00 0.00 O ATOM 755 CB CYS A 69 4.912 -5.180 2.293 1.00 0.00 C ATOM 756 SG CYS A 69 3.334 -5.680 3.022 1.00 0.00 S ATOM 0 H CYS A 69 4.490 -7.498 1.273 1.00 0.00 H new ATOM 0 HA CYS A 69 6.811 -5.784 1.528 1.00 0.00 H new ATOM 0 HB2 CYS A 69 5.341 -4.406 2.930 1.00 0.00 H new ATOM 0 HB3 CYS A 69 4.700 -4.718 1.329 1.00 0.00 H new ATOM 761 N ALA A 70 5.909 -7.682 4.098 1.00 0.00 N ATOM 762 CA ALA A 70 6.290 -8.158 5.434 1.00 0.00 C ATOM 763 C ALA A 70 7.601 -8.977 5.489 1.00 0.00 C ATOM 764 O ALA A 70 8.207 -9.095 6.557 1.00 0.00 O ATOM 765 CB ALA A 70 5.123 -8.973 6.002 1.00 0.00 C ATOM 0 H ALA A 70 5.065 -8.129 3.741 1.00 0.00 H new ATOM 0 HA ALA A 70 6.498 -7.274 6.038 1.00 0.00 H new ATOM 0 HB1 ALA A 70 5.383 -9.338 6.996 1.00 0.00 H new ATOM 0 HB2 ALA A 70 4.237 -8.342 6.068 1.00 0.00 H new ATOM 0 HB3 ALA A 70 4.918 -9.820 5.347 1.00 0.00 H new ATOM 771 N ARG A 71 8.081 -9.522 4.359 1.00 0.00 N ATOM 772 CA ARG A 71 9.430 -10.121 4.243 1.00 0.00 C ATOM 773 C ARG A 71 10.565 -9.082 4.339 1.00 0.00 C ATOM 774 O ARG A 71 11.691 -9.438 4.688 1.00 0.00 O ATOM 775 CB ARG A 71 9.532 -10.940 2.938 1.00 0.00 C ATOM 776 CG ARG A 71 9.670 -10.030 1.710 1.00 0.00 C ATOM 777 CD ARG A 71 9.575 -10.747 0.366 1.00 0.00 C ATOM 778 NE ARG A 71 9.802 -9.764 -0.710 1.00 0.00 N ATOM 779 CZ ARG A 71 10.057 -9.997 -1.981 1.00 0.00 C ATOM 780 NH1 ARG A 71 10.033 -11.197 -2.484 1.00 0.00 N ATOM 781 NH2 ARG A 71 10.361 -9.010 -2.773 1.00 0.00 N ATOM 0 H ARG A 71 7.544 -9.562 3.493 1.00 0.00 H new ATOM 0 HA ARG A 71 9.562 -10.785 5.097 1.00 0.00 H new ATOM 0 HB2 ARG A 71 10.390 -11.609 2.994 1.00 0.00 H new ATOM 0 HB3 ARG A 71 8.646 -11.566 2.830 1.00 0.00 H new ATOM 0 HG2 ARG A 71 8.894 -9.265 1.753 1.00 0.00 H new ATOM 0 HG3 ARG A 71 10.629 -9.515 1.764 1.00 0.00 H new ATOM 0 HD2 ARG A 71 10.315 -11.546 0.311 1.00 0.00 H new ATOM 0 HD3 ARG A 71 8.595 -11.211 0.254 1.00 0.00 H new ATOM 0 HE ARG A 71 9.756 -8.783 -0.436 1.00 0.00 H new ATOM 0 HH11 ARG A 71 9.811 -11.995 -1.889 1.00 0.00 H new ATOM 0 HH12 ARG A 71 10.236 -11.339 -3.473 1.00 0.00 H new ATOM 0 HH21 ARG A 71 10.401 -8.058 -2.409 1.00 0.00 H new ATOM 0 HH22 ARG A 71 10.559 -9.189 -3.758 1.00 0.00 H new ATOM 795 N ASN A 72 10.279 -7.817 4.007 1.00 0.00 N ATOM 796 CA ASN A 72 11.233 -6.706 3.928 1.00 0.00 C ATOM 797 C ASN A 72 11.069 -5.736 5.114 1.00 0.00 C ATOM 798 O ASN A 72 12.032 -5.488 5.843 1.00 0.00 O ATOM 799 CB ASN A 72 11.070 -5.992 2.566 1.00 0.00 C ATOM 800 CG ASN A 72 11.525 -6.824 1.374 1.00 0.00 C ATOM 801 OD1 ASN A 72 10.762 -7.170 0.483 1.00 0.00 O ATOM 802 ND2 ASN A 72 12.790 -7.170 1.306 1.00 0.00 N ATOM 0 H ASN A 72 9.329 -7.527 3.775 1.00 0.00 H new ATOM 0 HA ASN A 72 12.248 -7.099 3.995 1.00 0.00 H new ATOM 0 HB2 ASN A 72 10.022 -5.724 2.431 1.00 0.00 H new ATOM 0 HB3 ASN A 72 11.637 -5.061 2.585 1.00 0.00 H new ATOM 0 HD21 ASN A 72 13.126 -7.721 0.516 1.00 0.00 H new ATOM 0 HD22 ASN A 72 13.436 -6.888 2.043 1.00 0.00 H new ATOM 809 N CYS A 73 9.865 -5.193 5.320 1.00 0.00 N ATOM 810 CA CYS A 73 9.525 -4.361 6.478 1.00 0.00 C ATOM 811 C CYS A 73 9.350 -5.184 7.778 1.00 0.00 C ATOM 812 O CYS A 73 9.066 -6.383 7.713 1.00 0.00 O ATOM 813 CB CYS A 73 8.272 -3.538 6.143 1.00 0.00 C ATOM 814 SG CYS A 73 8.700 -1.906 5.473 1.00 0.00 S ATOM 0 H CYS A 73 9.086 -5.322 4.675 1.00 0.00 H new ATOM 0 HA CYS A 73 10.358 -3.688 6.680 1.00 0.00 H new ATOM 0 HB2 CYS A 73 7.663 -4.080 5.419 1.00 0.00 H new ATOM 0 HB3 CYS A 73 7.666 -3.415 7.041 1.00 0.00 H new