USER MOD reduce.3.24.130724 H: found=0, std=0, add=460, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 458 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 50 ASN : amide:sc= -5.22 K(o=-5.3,f=-9.9!) USER MOD Set 1.2: A 52 THR OG1 : rot -54:sc= -0.107 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 43 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 51 ASN : amide:sc= 0 K(o=0,f=-0.73) USER MOD Single : A 55 THR OG1 : rot 170:sc= 0.787 USER MOD Single : A 56 ASN : amide:sc= -0.915 K(o=-0.91,f=-2.5!) USER MOD Single : A 58 HIS :FLIP no HD1:sc= -0.899 F(o=-1.9,f=-0.9) USER MOD Single : A 68 GLN : amide:sc= 0 K(o=0,f=-0.69) USER MOD Single : A 71 THR OG1 : rot 39:sc= 0.173 USER MOD Single : A 72 THR OG1 : rot 42:sc= 0.396 USER MOD Single : A 75 SER OG : rot -120:sc= -1.81 USER MOD Single : A 78 MET CE :methyl 139:sc= -1.79 (180deg=-5.68!) USER MOD Single : A 79 LYS NZ :NH3+ -156:sc= 0 (180deg=-0.13) USER MOD Single : A 98 THR OG1 : rot -110:sc= -0.507 USER MOD Single : A 101 CYS SG : rot 27:sc= 0.197 USER MOD Single : A 104 THR OG1 : rot 180:sc= -0.894 USER MOD Single : A 105 ASN : amide:sc= -0.739 K(o=-0.74,f=-1.8) USER MOD Single : A 108 ASN : amide:sc= -4.22 K(o=-4.2,f=-9!) USER MOD Single : A 109 GLN : amide:sc= -1.79! C(o=-1.8!,f=-3.3!) USER MOD Single : A 110 TYR OH : rot 180:sc= 0 USER MOD Single : A 112 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 114 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 84 N PRO A 34 86.088 18.656 -4.858 1.00 0.00 N ATOM 85 CA PRO A 34 85.223 17.594 -5.466 1.00 0.00 C ATOM 86 C PRO A 34 85.930 16.912 -6.648 1.00 0.00 C ATOM 87 O PRO A 34 86.330 17.564 -7.597 1.00 0.00 O ATOM 88 CB PRO A 34 84.000 18.379 -5.954 1.00 0.00 C ATOM 89 CG PRO A 34 84.004 19.606 -5.110 1.00 0.00 C ATOM 90 CD PRO A 34 85.448 19.981 -4.992 1.00 0.00 C ATOM 0 HA PRO A 34 84.977 16.796 -4.766 1.00 0.00 H new ATOM 0 HB2 PRO A 34 84.078 18.622 -7.014 1.00 0.00 H new ATOM 0 HB3 PRO A 34 83.081 17.808 -5.825 1.00 0.00 H new ATOM 0 HG2 PRO A 34 83.424 20.405 -5.571 1.00 0.00 H new ATOM 0 HG3 PRO A 34 83.563 19.415 -4.132 1.00 0.00 H new ATOM 0 HD2 PRO A 34 85.804 20.521 -5.869 1.00 0.00 H new ATOM 0 HD3 PRO A 34 85.637 20.617 -4.127 1.00 0.00 H new ATOM 98 N PHE A 35 86.085 15.608 -6.589 1.00 0.00 N ATOM 99 CA PHE A 35 86.441 14.817 -7.813 1.00 0.00 C ATOM 100 C PHE A 35 86.006 13.350 -7.646 1.00 0.00 C ATOM 101 O PHE A 35 86.790 12.433 -7.819 1.00 0.00 O ATOM 102 CB PHE A 35 87.968 14.941 -7.973 1.00 0.00 C ATOM 103 CG PHE A 35 88.770 14.563 -6.747 1.00 0.00 C ATOM 104 CD1 PHE A 35 89.073 15.556 -5.766 1.00 0.00 C ATOM 105 CD2 PHE A 35 89.228 13.220 -6.566 1.00 0.00 C ATOM 106 CE1 PHE A 35 89.831 15.210 -4.605 1.00 0.00 C ATOM 107 CE2 PHE A 35 89.987 12.873 -5.405 1.00 0.00 C ATOM 108 CZ PHE A 35 90.287 13.869 -4.425 1.00 0.00 C ATOM 0 H PHE A 35 85.979 15.054 -5.739 1.00 0.00 H new ATOM 0 HA PHE A 35 85.931 15.191 -8.701 1.00 0.00 H new ATOM 0 HB2 PHE A 35 88.284 14.311 -8.804 1.00 0.00 H new ATOM 0 HB3 PHE A 35 88.208 15.969 -8.243 1.00 0.00 H new ATOM 0 HD1 PHE A 35 88.728 16.571 -5.902 1.00 0.00 H new ATOM 0 HD2 PHE A 35 89.000 12.468 -7.307 1.00 0.00 H new ATOM 0 HE1 PHE A 35 90.059 15.962 -3.864 1.00 0.00 H new ATOM 0 HE2 PHE A 35 90.333 11.859 -5.269 1.00 0.00 H new ATOM 0 HZ PHE A 35 90.859 13.607 -3.547 1.00 0.00 H new ATOM 118 N LEU A 36 84.751 13.136 -7.315 1.00 0.00 N ATOM 119 CA LEU A 36 84.225 11.748 -7.131 1.00 0.00 C ATOM 120 C LEU A 36 82.703 11.738 -7.305 1.00 0.00 C ATOM 121 O LEU A 36 81.985 12.324 -6.516 1.00 0.00 O ATOM 122 CB LEU A 36 84.606 11.365 -5.700 1.00 0.00 C ATOM 123 CG LEU A 36 84.322 9.878 -5.475 1.00 0.00 C ATOM 124 CD1 LEU A 36 85.363 9.038 -6.217 1.00 0.00 C ATOM 125 CD2 LEU A 36 84.393 9.568 -3.977 1.00 0.00 C ATOM 0 H LEU A 36 84.064 13.875 -7.164 1.00 0.00 H new ATOM 0 HA LEU A 36 84.634 11.048 -7.860 1.00 0.00 H new ATOM 0 HB2 LEU A 36 85.661 11.575 -5.525 1.00 0.00 H new ATOM 0 HB3 LEU A 36 84.039 11.966 -4.989 1.00 0.00 H new ATOM 0 HG LEU A 36 83.328 9.638 -5.852 1.00 0.00 H new ATOM 0 HD11 LEU A 36 85.159 7.980 -6.055 1.00 0.00 H new ATOM 0 HD12 LEU A 36 85.315 9.258 -7.283 1.00 0.00 H new ATOM 0 HD13 LEU A 36 86.358 9.277 -5.842 1.00 0.00 H new ATOM 0 HD21 LEU A 36 84.191 8.509 -3.815 1.00 0.00 H new ATOM 0 HD22 LEU A 36 85.388 9.809 -3.602 1.00 0.00 H new ATOM 0 HD23 LEU A 36 83.651 10.165 -3.446 1.00 0.00 H new ATOM 137 N LYS A 37 82.222 11.075 -8.332 1.00 0.00 N ATOM 138 CA LYS A 37 80.748 11.003 -8.578 1.00 0.00 C ATOM 139 C LYS A 37 80.194 9.668 -8.073 1.00 0.00 C ATOM 140 O LYS A 37 80.715 8.616 -8.403 1.00 0.00 O ATOM 141 CB LYS A 37 80.603 11.105 -10.100 1.00 0.00 C ATOM 142 CG LYS A 37 79.239 11.707 -10.448 1.00 0.00 C ATOM 143 CD LYS A 37 79.097 11.806 -11.971 1.00 0.00 C ATOM 144 CE LYS A 37 78.077 12.891 -12.324 1.00 0.00 C ATOM 145 NZ LYS A 37 78.865 14.155 -12.379 1.00 0.00 N ATOM 0 H LYS A 37 82.794 10.577 -9.014 1.00 0.00 H new ATOM 0 HA LYS A 37 80.199 11.789 -8.060 1.00 0.00 H new ATOM 0 HB2 LYS A 37 81.400 11.725 -10.510 1.00 0.00 H new ATOM 0 HB3 LYS A 37 80.702 10.118 -10.552 1.00 0.00 H new ATOM 0 HG2 LYS A 37 78.441 11.088 -10.037 1.00 0.00 H new ATOM 0 HG3 LYS A 37 79.140 12.695 -9.998 1.00 0.00 H new ATOM 0 HD2 LYS A 37 80.062 12.040 -12.422 1.00 0.00 H new ATOM 0 HD3 LYS A 37 78.778 10.847 -12.379 1.00 0.00 H new ATOM 0 HE2 LYS A 37 77.595 12.684 -13.279 1.00 0.00 H new ATOM 0 HE3 LYS A 37 77.288 12.950 -11.575 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 78.234 14.947 -12.616 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 79.307 14.329 -11.454 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 79.604 14.072 -13.106 1.00 0.00 H new ATOM 159 N CYS A 38 79.147 9.708 -7.279 1.00 0.00 N ATOM 160 CA CYS A 38 78.566 8.451 -6.702 1.00 0.00 C ATOM 161 C CYS A 38 77.139 8.254 -7.222 1.00 0.00 C ATOM 162 O CYS A 38 76.389 9.207 -7.337 1.00 0.00 O ATOM 163 CB CYS A 38 78.533 8.652 -5.179 1.00 0.00 C ATOM 164 SG CYS A 38 80.198 8.944 -4.514 1.00 0.00 S ATOM 0 H CYS A 38 78.667 10.565 -7.004 1.00 0.00 H new ATOM 0 HA CYS A 38 79.155 7.577 -6.980 1.00 0.00 H new ATOM 0 HB2 CYS A 38 77.889 9.497 -4.936 1.00 0.00 H new ATOM 0 HB3 CYS A 38 78.099 7.773 -4.704 1.00 0.00 H new ATOM 169 N TYR A 39 76.767 7.033 -7.533 1.00 0.00 N ATOM 170 CA TYR A 39 75.365 6.752 -7.989 1.00 0.00 C ATOM 171 C TYR A 39 74.436 6.641 -6.778 1.00 0.00 C ATOM 172 O TYR A 39 74.839 6.173 -5.728 1.00 0.00 O ATOM 173 CB TYR A 39 75.433 5.420 -8.741 1.00 0.00 C ATOM 174 CG TYR A 39 74.120 5.006 -9.362 1.00 0.00 C ATOM 175 CD1 TYR A 39 73.792 5.421 -10.690 1.00 0.00 C ATOM 176 CD2 TYR A 39 73.201 4.205 -8.617 1.00 0.00 C ATOM 177 CE1 TYR A 39 72.548 5.033 -11.273 1.00 0.00 C ATOM 178 CE2 TYR A 39 71.954 3.818 -9.199 1.00 0.00 C ATOM 179 CZ TYR A 39 71.627 4.232 -10.528 1.00 0.00 C ATOM 180 OH TYR A 39 70.424 3.857 -11.090 1.00 0.00 O ATOM 0 H TYR A 39 77.376 6.216 -7.491 1.00 0.00 H new ATOM 0 HA TYR A 39 74.974 7.547 -8.625 1.00 0.00 H new ATOM 0 HB2 TYR A 39 76.188 5.493 -9.524 1.00 0.00 H new ATOM 0 HB3 TYR A 39 75.761 4.641 -8.053 1.00 0.00 H new ATOM 0 HD1 TYR A 39 74.486 6.028 -11.253 1.00 0.00 H new ATOM 0 HD2 TYR A 39 73.449 3.892 -7.614 1.00 0.00 H new ATOM 0 HE1 TYR A 39 72.302 5.345 -12.277 1.00 0.00 H new ATOM 0 HE2 TYR A 39 71.259 3.213 -8.635 1.00 0.00 H new ATOM 0 HH TYR A 39 69.919 3.315 -10.449 1.00 0.00 H new ATOM 190 N CYS A 40 73.200 7.068 -6.923 1.00 0.00 N ATOM 191 CA CYS A 40 72.266 7.132 -5.749 1.00 0.00 C ATOM 192 C CYS A 40 71.085 6.169 -5.933 1.00 0.00 C ATOM 193 O CYS A 40 70.756 5.785 -7.040 1.00 0.00 O ATOM 194 CB CYS A 40 71.791 8.599 -5.661 1.00 0.00 C ATOM 195 SG CYS A 40 70.914 9.122 -7.169 1.00 0.00 S ATOM 0 H CYS A 40 72.797 7.376 -7.808 1.00 0.00 H new ATOM 0 HA CYS A 40 72.762 6.827 -4.828 1.00 0.00 H new ATOM 0 HB2 CYS A 40 71.133 8.716 -4.800 1.00 0.00 H new ATOM 0 HB3 CYS A 40 72.650 9.249 -5.497 1.00 0.00 H new ATOM 200 N SER A 41 70.456 5.786 -4.845 1.00 0.00 N ATOM 201 CA SER A 41 69.132 5.079 -4.922 1.00 0.00 C ATOM 202 C SER A 41 68.071 6.024 -5.493 1.00 0.00 C ATOM 203 O SER A 41 68.266 7.225 -5.527 1.00 0.00 O ATOM 204 CB SER A 41 68.776 4.683 -3.485 1.00 0.00 C ATOM 205 OG SER A 41 68.579 5.857 -2.709 1.00 0.00 O ATOM 0 H SER A 41 70.805 5.934 -3.898 1.00 0.00 H new ATOM 0 HA SER A 41 69.179 4.205 -5.571 1.00 0.00 H new ATOM 0 HB2 SER A 41 67.873 4.072 -3.477 1.00 0.00 H new ATOM 0 HB3 SER A 41 69.574 4.078 -3.054 1.00 0.00 H new ATOM 0 HG SER A 41 68.349 5.607 -1.790 1.00 0.00 H new ATOM 211 N GLY A 42 66.956 5.484 -5.947 1.00 0.00 N ATOM 212 CA GLY A 42 65.912 6.298 -6.667 1.00 0.00 C ATOM 213 C GLY A 42 65.515 7.557 -5.873 1.00 0.00 C ATOM 214 O GLY A 42 64.946 8.482 -6.426 1.00 0.00 O ATOM 0 H GLY A 42 66.722 4.496 -5.847 1.00 0.00 H new ATOM 0 HA2 GLY A 42 66.292 6.591 -7.646 1.00 0.00 H new ATOM 0 HA3 GLY A 42 65.028 5.684 -6.839 1.00 0.00 H new ATOM 218 N HIS A 43 65.807 7.590 -4.592 1.00 0.00 N ATOM 219 CA HIS A 43 65.790 8.887 -3.841 1.00 0.00 C ATOM 220 C HIS A 43 67.132 9.604 -4.022 1.00 0.00 C ATOM 221 O HIS A 43 68.152 9.155 -3.527 1.00 0.00 O ATOM 222 CB HIS A 43 65.572 8.513 -2.372 1.00 0.00 C ATOM 223 CG HIS A 43 65.420 9.704 -1.466 1.00 0.00 C ATOM 224 ND1 HIS A 43 64.333 10.559 -1.547 1.00 0.00 N ATOM 225 CD2 HIS A 43 66.208 10.194 -0.454 1.00 0.00 C ATOM 226 CE1 HIS A 43 64.494 11.511 -0.610 1.00 0.00 C ATOM 227 NE2 HIS A 43 65.622 11.335 0.085 1.00 0.00 N ATOM 0 H HIS A 43 66.057 6.773 -4.034 1.00 0.00 H new ATOM 0 HA HIS A 43 65.010 9.559 -4.197 1.00 0.00 H new ATOM 0 HB2 HIS A 43 64.681 7.890 -2.292 1.00 0.00 H new ATOM 0 HB3 HIS A 43 66.414 7.911 -2.030 1.00 0.00 H new ATOM 0 HD2 HIS A 43 67.141 9.760 -0.126 1.00 0.00 H new ATOM 0 HE1 HIS A 43 63.797 12.318 -0.440 1.00 0.00 H new ATOM 0 HE2 HIS A 43 65.977 11.913 0.847 1.00 0.00 H new ATOM 235 N CYS A 44 67.127 10.716 -4.724 1.00 0.00 N ATOM 236 CA CYS A 44 68.398 11.438 -5.047 1.00 0.00 C ATOM 237 C CYS A 44 68.168 12.953 -4.875 1.00 0.00 C ATOM 238 O CYS A 44 67.149 13.449 -5.312 1.00 0.00 O ATOM 239 CB CYS A 44 68.675 11.082 -6.517 1.00 0.00 C ATOM 240 SG CYS A 44 70.456 11.074 -6.846 1.00 0.00 S ATOM 0 H CYS A 44 66.284 11.157 -5.090 1.00 0.00 H new ATOM 0 HA CYS A 44 69.234 11.163 -4.404 1.00 0.00 H new ATOM 0 HB2 CYS A 44 68.253 10.103 -6.746 1.00 0.00 H new ATOM 0 HB3 CYS A 44 68.182 11.802 -7.170 1.00 0.00 H new ATOM 245 N PRO A 45 69.107 13.659 -4.250 1.00 0.00 N ATOM 246 CA PRO A 45 68.822 15.045 -3.759 1.00 0.00 C ATOM 247 C PRO A 45 68.342 15.962 -4.898 1.00 0.00 C ATOM 248 O PRO A 45 68.665 15.750 -6.052 1.00 0.00 O ATOM 249 CB PRO A 45 70.162 15.528 -3.184 1.00 0.00 C ATOM 250 CG PRO A 45 71.192 14.567 -3.679 1.00 0.00 C ATOM 251 CD PRO A 45 70.495 13.264 -3.946 1.00 0.00 C ATOM 0 HA PRO A 45 68.021 15.061 -3.019 1.00 0.00 H new ATOM 0 HB2 PRO A 45 70.385 16.543 -3.513 1.00 0.00 H new ATOM 0 HB3 PRO A 45 70.136 15.545 -2.094 1.00 0.00 H new ATOM 0 HG2 PRO A 45 71.664 14.943 -4.587 1.00 0.00 H new ATOM 0 HG3 PRO A 45 71.982 14.436 -2.940 1.00 0.00 H new ATOM 0 HD2 PRO A 45 70.950 12.731 -4.781 1.00 0.00 H new ATOM 0 HD3 PRO A 45 70.542 12.602 -3.082 1.00 0.00 H new ATOM 259 N ASP A 46 67.576 16.978 -4.565 1.00 0.00 N ATOM 260 CA ASP A 46 66.839 17.771 -5.612 1.00 0.00 C ATOM 261 C ASP A 46 67.810 18.425 -6.604 1.00 0.00 C ATOM 262 O ASP A 46 67.481 18.606 -7.764 1.00 0.00 O ATOM 263 CB ASP A 46 66.061 18.850 -4.849 1.00 0.00 C ATOM 264 CG ASP A 46 65.054 19.517 -5.790 1.00 0.00 C ATOM 265 OD1 ASP A 46 63.976 18.972 -5.955 1.00 0.00 O ATOM 266 OD2 ASP A 46 65.382 20.561 -6.330 1.00 0.00 O ATOM 0 H ASP A 46 67.428 17.295 -3.607 1.00 0.00 H new ATOM 0 HA ASP A 46 66.182 17.126 -6.196 1.00 0.00 H new ATOM 0 HB2 ASP A 46 65.542 18.406 -3.999 1.00 0.00 H new ATOM 0 HB3 ASP A 46 66.749 19.595 -4.449 1.00 0.00 H new ATOM 271 N ASP A 47 68.993 18.777 -6.152 1.00 0.00 N ATOM 272 CA ASP A 47 69.977 19.479 -7.042 1.00 0.00 C ATOM 273 C ASP A 47 70.909 18.485 -7.765 1.00 0.00 C ATOM 274 O ASP A 47 71.918 18.887 -8.317 1.00 0.00 O ATOM 275 CB ASP A 47 70.774 20.419 -6.119 1.00 0.00 C ATOM 276 CG ASP A 47 71.532 19.633 -5.039 1.00 0.00 C ATOM 277 OD1 ASP A 47 70.963 19.417 -3.982 1.00 0.00 O ATOM 278 OD2 ASP A 47 72.667 19.261 -5.290 1.00 0.00 O ATOM 0 H ASP A 47 69.321 18.608 -5.201 1.00 0.00 H new ATOM 0 HA ASP A 47 69.467 20.028 -7.834 1.00 0.00 H new ATOM 0 HB2 ASP A 47 71.481 21.000 -6.711 1.00 0.00 H new ATOM 0 HB3 ASP A 47 70.095 21.129 -5.646 1.00 0.00 H new ATOM 283 N ALA A 48 70.581 17.207 -7.767 1.00 0.00 N ATOM 284 CA ALA A 48 71.509 16.180 -8.339 1.00 0.00 C ATOM 285 C ALA A 48 71.294 16.043 -9.847 1.00 0.00 C ATOM 286 O ALA A 48 70.274 16.454 -10.372 1.00 0.00 O ATOM 287 CB ALA A 48 71.171 14.867 -7.625 1.00 0.00 C ATOM 0 H ALA A 48 69.707 16.835 -7.395 1.00 0.00 H new ATOM 0 HA ALA A 48 72.553 16.457 -8.192 1.00 0.00 H new ATOM 0 HB1 ALA A 48 71.817 14.073 -7.999 1.00 0.00 H new ATOM 0 HB2 ALA A 48 71.326 14.986 -6.553 1.00 0.00 H new ATOM 0 HB3 ALA A 48 70.129 14.607 -7.815 1.00 0.00 H new ATOM 293 N ILE A 49 72.251 15.466 -10.539 1.00 0.00 N ATOM 294 CA ILE A 49 72.172 15.364 -12.032 1.00 0.00 C ATOM 295 C ILE A 49 72.247 13.887 -12.439 1.00 0.00 C ATOM 296 O ILE A 49 72.992 13.129 -11.856 1.00 0.00 O ATOM 297 CB ILE A 49 73.381 16.157 -12.573 1.00 0.00 C ATOM 298 CG1 ILE A 49 73.302 17.622 -12.115 1.00 0.00 C ATOM 299 CG2 ILE A 49 73.389 16.128 -14.108 1.00 0.00 C ATOM 300 CD1 ILE A 49 74.650 18.305 -12.351 1.00 0.00 C ATOM 0 H ILE A 49 73.091 15.058 -10.128 1.00 0.00 H new ATOM 0 HA ILE A 49 71.241 15.765 -12.432 1.00 0.00 H new ATOM 0 HB ILE A 49 74.290 15.696 -12.188 1.00 0.00 H new ATOM 0 HG12 ILE A 49 72.517 18.143 -12.663 1.00 0.00 H new ATOM 0 HG13 ILE A 49 73.038 17.670 -11.058 1.00 0.00 H new ATOM 0 HG21 ILE A 49 74.246 16.691 -14.478 1.00 0.00 H new ATOM 0 HG22 ILE A 49 73.456 15.096 -14.452 1.00 0.00 H new ATOM 0 HG23 ILE A 49 72.470 16.577 -14.485 1.00 0.00 H new ATOM 0 HD11 ILE A 49 74.593 19.344 -12.026 1.00 0.00 H new ATOM 0 HD12 ILE A 49 75.424 17.789 -11.783 1.00 0.00 H new ATOM 0 HD13 ILE A 49 74.895 18.270 -13.413 1.00 0.00 H new ATOM 312 N ASN A 50 71.466 13.490 -13.431 1.00 0.00 N ATOM 313 CA ASN A 50 71.417 12.062 -13.928 1.00 0.00 C ATOM 314 C ASN A 50 71.494 11.018 -12.793 1.00 0.00 C ATOM 315 O ASN A 50 72.188 10.024 -12.900 1.00 0.00 O ATOM 316 CB ASN A 50 72.580 11.919 -14.929 1.00 0.00 C ATOM 317 CG ASN A 50 73.942 12.072 -14.243 1.00 0.00 C ATOM 318 OD1 ASN A 50 74.425 13.171 -14.059 1.00 0.00 O ATOM 319 ND2 ASN A 50 74.589 11.004 -13.861 1.00 0.00 N ATOM 0 H ASN A 50 70.840 14.119 -13.933 1.00 0.00 H new ATOM 0 HA ASN A 50 70.457 11.861 -14.403 1.00 0.00 H new ATOM 0 HB2 ASN A 50 72.525 10.944 -15.414 1.00 0.00 H new ATOM 0 HB3 ASN A 50 72.481 12.671 -15.712 1.00 0.00 H new ATOM 0 HD21 ASN A 50 75.499 11.093 -13.409 1.00 0.00 H new ATOM 0 HD22 ASN A 50 74.185 10.080 -14.015 1.00 0.00 H new ATOM 326 N ASN A 51 70.777 11.254 -11.709 1.00 0.00 N ATOM 327 CA ASN A 51 70.780 10.323 -10.523 1.00 0.00 C ATOM 328 C ASN A 51 72.208 10.077 -10.004 1.00 0.00 C ATOM 329 O ASN A 51 72.570 8.961 -9.664 1.00 0.00 O ATOM 330 CB ASN A 51 70.132 9.015 -11.005 1.00 0.00 C ATOM 331 CG ASN A 51 68.669 9.270 -11.371 1.00 0.00 C ATOM 332 OD1 ASN A 51 67.988 10.032 -10.711 1.00 0.00 O ATOM 333 ND2 ASN A 51 68.151 8.661 -12.403 1.00 0.00 N ATOM 0 H ASN A 51 70.177 12.071 -11.596 1.00 0.00 H new ATOM 0 HA ASN A 51 70.228 10.754 -9.688 1.00 0.00 H new ATOM 0 HB2 ASN A 51 70.671 8.628 -11.869 1.00 0.00 H new ATOM 0 HB3 ASN A 51 70.195 8.257 -10.224 1.00 0.00 H new ATOM 0 HD21 ASN A 51 67.176 8.824 -12.655 1.00 0.00 H new ATOM 0 HD22 ASN A 51 68.721 8.022 -12.957 1.00 0.00 H new ATOM 340 N THR A 52 73.014 11.115 -9.944 1.00 0.00 N ATOM 341 CA THR A 52 74.369 11.000 -9.317 1.00 0.00 C ATOM 342 C THR A 52 74.669 12.241 -8.469 1.00 0.00 C ATOM 343 O THR A 52 74.192 13.326 -8.763 1.00 0.00 O ATOM 344 CB THR A 52 75.365 10.901 -10.480 1.00 0.00 C ATOM 345 OG1 THR A 52 75.228 12.037 -11.325 1.00 0.00 O ATOM 346 CG2 THR A 52 75.105 9.623 -11.284 1.00 0.00 C ATOM 0 H THR A 52 72.787 12.041 -10.306 1.00 0.00 H new ATOM 0 HA THR A 52 74.432 10.133 -8.659 1.00 0.00 H new ATOM 0 HB THR A 52 76.379 10.869 -10.080 1.00 0.00 H new ATOM 0 HG1 THR A 52 74.294 12.124 -11.608 1.00 0.00 H new ATOM 0 HG21 THR A 52 75.816 9.560 -12.108 1.00 0.00 H new ATOM 0 HG22 THR A 52 75.223 8.755 -10.636 1.00 0.00 H new ATOM 0 HG23 THR A 52 74.090 9.643 -11.682 1.00 0.00 H new ATOM 354 N CYS A 53 75.455 12.079 -7.426 1.00 0.00 N ATOM 355 CA CYS A 53 75.839 13.240 -6.557 1.00 0.00 C ATOM 356 C CYS A 53 77.363 13.417 -6.535 1.00 0.00 C ATOM 357 O CYS A 53 78.104 12.504 -6.849 1.00 0.00 O ATOM 358 CB CYS A 53 75.282 12.927 -5.152 1.00 0.00 C ATOM 359 SG CYS A 53 75.964 11.379 -4.480 1.00 0.00 S ATOM 0 H CYS A 53 75.849 11.183 -7.139 1.00 0.00 H new ATOM 0 HA CYS A 53 75.429 14.178 -6.933 1.00 0.00 H new ATOM 0 HB2 CYS A 53 75.517 13.750 -4.477 1.00 0.00 H new ATOM 0 HB3 CYS A 53 74.196 12.854 -5.200 1.00 0.00 H new ATOM 364 N ILE A 54 77.820 14.591 -6.162 1.00 0.00 N ATOM 365 CA ILE A 54 79.287 14.897 -6.181 1.00 0.00 C ATOM 366 C ILE A 54 79.804 14.981 -4.738 1.00 0.00 C ATOM 367 O ILE A 54 79.195 15.624 -3.898 1.00 0.00 O ATOM 368 CB ILE A 54 79.409 16.259 -6.900 1.00 0.00 C ATOM 369 CG1 ILE A 54 78.857 16.156 -8.330 1.00 0.00 C ATOM 370 CG2 ILE A 54 80.880 16.693 -6.982 1.00 0.00 C ATOM 371 CD1 ILE A 54 78.649 17.560 -8.903 1.00 0.00 C ATOM 0 H ILE A 54 77.230 15.359 -5.841 1.00 0.00 H new ATOM 0 HA ILE A 54 79.875 14.133 -6.690 1.00 0.00 H new ATOM 0 HB ILE A 54 78.838 16.991 -6.330 1.00 0.00 H new ATOM 0 HG12 ILE A 54 79.549 15.595 -8.958 1.00 0.00 H new ATOM 0 HG13 ILE A 54 77.914 15.610 -8.328 1.00 0.00 H new ATOM 0 HG21 ILE A 54 80.948 17.654 -7.491 1.00 0.00 H new ATOM 0 HG22 ILE A 54 81.289 16.786 -5.976 1.00 0.00 H new ATOM 0 HG23 ILE A 54 81.449 15.947 -7.537 1.00 0.00 H new ATOM 0 HD11 ILE A 54 78.257 17.485 -9.917 1.00 0.00 H new ATOM 0 HD12 ILE A 54 77.940 18.106 -8.280 1.00 0.00 H new ATOM 0 HD13 ILE A 54 79.601 18.091 -8.920 1.00 0.00 H new ATOM 383 N THR A 55 80.916 14.340 -4.453 1.00 0.00 N ATOM 384 CA THR A 55 81.467 14.342 -3.058 1.00 0.00 C ATOM 385 C THR A 55 82.996 14.457 -3.064 1.00 0.00 C ATOM 386 O THR A 55 83.650 14.074 -4.018 1.00 0.00 O ATOM 387 CB THR A 55 81.015 13.008 -2.432 1.00 0.00 C ATOM 388 OG1 THR A 55 81.505 12.930 -1.102 1.00 0.00 O ATOM 389 CG2 THR A 55 81.539 11.808 -3.236 1.00 0.00 C ATOM 0 H THR A 55 81.467 13.813 -5.131 1.00 0.00 H new ATOM 0 HA THR A 55 81.104 15.197 -2.488 1.00 0.00 H new ATOM 0 HB THR A 55 79.926 12.975 -2.440 1.00 0.00 H new ATOM 0 HG1 THR A 55 81.088 12.170 -0.644 1.00 0.00 H new ATOM 0 HG21 THR A 55 81.203 10.882 -2.769 1.00 0.00 H new ATOM 0 HG22 THR A 55 81.158 11.859 -4.256 1.00 0.00 H new ATOM 0 HG23 THR A 55 82.629 11.830 -3.255 1.00 0.00 H new ATOM 397 N ASN A 56 83.555 14.986 -2.000 1.00 0.00 N ATOM 398 CA ASN A 56 85.031 14.870 -1.766 1.00 0.00 C ATOM 399 C ASN A 56 85.319 13.892 -0.617 1.00 0.00 C ATOM 400 O ASN A 56 86.301 14.037 0.090 1.00 0.00 O ATOM 401 CB ASN A 56 85.524 16.291 -1.428 1.00 0.00 C ATOM 402 CG ASN A 56 84.798 16.860 -0.198 1.00 0.00 C ATOM 403 OD1 ASN A 56 84.714 16.215 0.828 1.00 0.00 O ATOM 404 ND2 ASN A 56 84.271 18.052 -0.262 1.00 0.00 N ATOM 0 H ASN A 56 83.047 15.497 -1.278 1.00 0.00 H new ATOM 0 HA ASN A 56 85.547 14.478 -2.643 1.00 0.00 H new ATOM 0 HB2 ASN A 56 86.598 16.270 -1.241 1.00 0.00 H new ATOM 0 HB3 ASN A 56 85.362 16.947 -2.283 1.00 0.00 H new ATOM 0 HD21 ASN A 56 83.789 18.441 0.549 1.00 0.00 H new ATOM 0 HD22 ASN A 56 84.341 18.595 -1.123 1.00 0.00 H new ATOM 411 N GLY A 57 84.466 12.905 -0.432 1.00 0.00 N ATOM 412 CA GLY A 57 84.692 11.872 0.626 1.00 0.00 C ATOM 413 C GLY A 57 84.724 10.486 -0.022 1.00 0.00 C ATOM 414 O GLY A 57 85.747 10.063 -0.533 1.00 0.00 O ATOM 0 H GLY A 57 83.614 12.774 -0.978 1.00 0.00 H new ATOM 0 HA2 GLY A 57 85.631 12.065 1.145 1.00 0.00 H new ATOM 0 HA3 GLY A 57 83.899 11.919 1.372 1.00 0.00 H new ATOM 418 N HIS A 58 83.610 9.785 -0.003 1.00 0.00 N ATOM 419 CA HIS A 58 83.543 8.428 -0.638 1.00 0.00 C ATOM 420 C HIS A 58 82.128 8.181 -1.162 1.00 0.00 C ATOM 421 O HIS A 58 81.228 8.963 -0.908 1.00 0.00 O ATOM 422 CB HIS A 58 83.877 7.401 0.463 1.00 0.00 C ATOM 423 CG HIS A 58 85.058 7.755 1.336 1.00 0.00 C ATOM 424 ND1 HIS A 58 86.401 7.848 1.072 1.00 0.00 N flip ATOM 425 CD2 HIS A 58 84.911 8.085 2.675 1.00 0.00 C flip ATOM 426 CE1 HIS A 58 87.080 8.230 2.226 1.00 0.00 C flip ATOM 427 NE2 HIS A 58 86.135 8.359 3.161 1.00 0.00 N flip ATOM 0 H HIS A 58 82.740 10.098 0.428 1.00 0.00 H new ATOM 0 HA HIS A 58 84.240 8.347 -1.472 1.00 0.00 H new ATOM 0 HB2 HIS A 58 83.000 7.276 1.099 1.00 0.00 H new ATOM 0 HB3 HIS A 58 84.070 6.437 -0.008 1.00 0.00 H new ATOM 0 HD2 HIS A 58 83.983 8.116 3.227 1.00 0.00 H new ATOM 0 HE1 HIS A 58 88.142 8.388 2.340 1.00 0.00 H new ATOM 0 HE2 HIS A 58 86.319 8.632 4.126 1.00 0.00 H new ATOM 435 N CYS A 59 81.931 7.107 -1.889 1.00 0.00 N ATOM 436 CA CYS A 59 80.543 6.656 -2.230 1.00 0.00 C ATOM 437 C CYS A 59 80.115 5.592 -1.220 1.00 0.00 C ATOM 438 O CYS A 59 80.911 4.742 -0.854 1.00 0.00 O ATOM 439 CB CYS A 59 80.614 6.039 -3.636 1.00 0.00 C ATOM 440 SG CYS A 59 81.213 7.235 -4.866 1.00 0.00 S ATOM 0 H CYS A 59 82.676 6.520 -2.263 1.00 0.00 H new ATOM 0 HA CYS A 59 79.828 7.479 -2.203 1.00 0.00 H new ATOM 0 HB2 CYS A 59 81.274 5.172 -3.620 1.00 0.00 H new ATOM 0 HB3 CYS A 59 79.626 5.682 -3.927 1.00 0.00 H new ATOM 445 N PHE A 60 78.879 5.630 -0.769 1.00 0.00 N ATOM 446 CA PHE A 60 78.414 4.635 0.251 1.00 0.00 C ATOM 447 C PHE A 60 77.068 4.023 -0.162 1.00 0.00 C ATOM 448 O PHE A 60 76.272 4.656 -0.834 1.00 0.00 O ATOM 449 CB PHE A 60 78.330 5.415 1.581 1.00 0.00 C ATOM 450 CG PHE A 60 77.098 6.284 1.767 1.00 0.00 C ATOM 451 CD1 PHE A 60 77.104 7.646 1.336 1.00 0.00 C ATOM 452 CD2 PHE A 60 75.928 5.735 2.380 1.00 0.00 C ATOM 453 CE1 PHE A 60 75.941 8.459 1.519 1.00 0.00 C ATOM 454 CE2 PHE A 60 74.767 6.546 2.561 1.00 0.00 C ATOM 455 CZ PHE A 60 74.773 7.909 2.131 1.00 0.00 C ATOM 0 H PHE A 60 78.175 6.307 -1.064 1.00 0.00 H new ATOM 0 HA PHE A 60 79.095 3.790 0.348 1.00 0.00 H new ATOM 0 HB2 PHE A 60 78.373 4.699 2.402 1.00 0.00 H new ATOM 0 HB3 PHE A 60 79.213 6.049 1.664 1.00 0.00 H new ATOM 0 HD1 PHE A 60 77.986 8.062 0.872 1.00 0.00 H new ATOM 0 HD2 PHE A 60 75.923 4.706 2.706 1.00 0.00 H new ATOM 0 HE1 PHE A 60 75.946 9.489 1.194 1.00 0.00 H new ATOM 0 HE2 PHE A 60 73.884 6.129 3.023 1.00 0.00 H new ATOM 0 HZ PHE A 60 73.895 8.523 2.269 1.00 0.00 H new ATOM 465 N ALA A 61 76.824 2.799 0.248 1.00 0.00 N ATOM 466 CA ALA A 61 75.510 2.141 -0.017 1.00 0.00 C ATOM 467 C ALA A 61 75.232 1.103 1.072 1.00 0.00 C ATOM 468 O ALA A 61 76.142 0.455 1.555 1.00 0.00 O ATOM 469 CB ALA A 61 75.665 1.467 -1.381 1.00 0.00 C ATOM 0 H ALA A 61 77.491 2.223 0.762 1.00 0.00 H new ATOM 0 HA ALA A 61 74.679 2.846 -0.014 1.00 0.00 H new ATOM 0 HB1 ALA A 61 74.736 0.961 -1.644 1.00 0.00 H new ATOM 0 HB2 ALA A 61 75.894 2.220 -2.135 1.00 0.00 H new ATOM 0 HB3 ALA A 61 76.475 0.739 -1.337 1.00 0.00 H new ATOM 475 N ILE A 62 73.986 0.949 1.452 1.00 0.00 N ATOM 476 CA ILE A 62 73.647 0.099 2.635 1.00 0.00 C ATOM 477 C ILE A 62 72.330 -0.661 2.393 1.00 0.00 C ATOM 478 O ILE A 62 71.451 -0.184 1.696 1.00 0.00 O ATOM 479 CB ILE A 62 73.545 1.084 3.821 1.00 0.00 C ATOM 480 CG1 ILE A 62 73.280 0.309 5.118 1.00 0.00 C ATOM 481 CG2 ILE A 62 72.417 2.103 3.599 1.00 0.00 C ATOM 482 CD1 ILE A 62 73.539 1.220 6.320 1.00 0.00 C ATOM 0 H ILE A 62 73.185 1.379 0.990 1.00 0.00 H new ATOM 0 HA ILE A 62 74.396 -0.669 2.830 1.00 0.00 H new ATOM 0 HB ILE A 62 74.490 1.623 3.896 1.00 0.00 H new ATOM 0 HG12 ILE A 62 72.251 -0.050 5.136 1.00 0.00 H new ATOM 0 HG13 ILE A 62 73.925 -0.568 5.168 1.00 0.00 H new ATOM 0 HG21 ILE A 62 72.369 2.783 4.449 1.00 0.00 H new ATOM 0 HG22 ILE A 62 72.614 2.672 2.690 1.00 0.00 H new ATOM 0 HG23 ILE A 62 71.467 1.578 3.500 1.00 0.00 H new ATOM 0 HD11 ILE A 62 73.351 0.669 7.241 1.00 0.00 H new ATOM 0 HD12 ILE A 62 74.575 1.557 6.304 1.00 0.00 H new ATOM 0 HD13 ILE A 62 72.876 2.084 6.272 1.00 0.00 H new ATOM 494 N ILE A 63 72.209 -1.836 2.970 1.00 0.00 N ATOM 495 CA ILE A 63 70.947 -2.633 2.859 1.00 0.00 C ATOM 496 C ILE A 63 70.587 -3.216 4.235 1.00 0.00 C ATOM 497 O ILE A 63 71.462 -3.579 5.004 1.00 0.00 O ATOM 498 CB ILE A 63 71.245 -3.735 1.817 1.00 0.00 C ATOM 499 CG1 ILE A 63 70.000 -4.604 1.606 1.00 0.00 C ATOM 500 CG2 ILE A 63 72.408 -4.627 2.276 1.00 0.00 C ATOM 501 CD1 ILE A 63 70.112 -5.354 0.276 1.00 0.00 C ATOM 0 H ILE A 63 72.944 -2.281 3.521 1.00 0.00 H new ATOM 0 HA ILE A 63 70.091 -2.036 2.544 1.00 0.00 H new ATOM 0 HB ILE A 63 71.522 -3.248 0.882 1.00 0.00 H new ATOM 0 HG12 ILE A 63 69.897 -5.314 2.427 1.00 0.00 H new ATOM 0 HG13 ILE A 63 69.105 -3.981 1.609 1.00 0.00 H new ATOM 0 HG21 ILE A 63 72.597 -5.394 1.525 1.00 0.00 H new ATOM 0 HG22 ILE A 63 73.303 -4.019 2.407 1.00 0.00 H new ATOM 0 HG23 ILE A 63 72.151 -5.102 3.223 1.00 0.00 H new ATOM 0 HD11 ILE A 63 69.225 -5.970 0.130 1.00 0.00 H new ATOM 0 HD12 ILE A 63 70.194 -4.637 -0.541 1.00 0.00 H new ATOM 0 HD13 ILE A 63 70.997 -5.990 0.290 1.00 0.00 H new ATOM 513 N GLU A 64 69.312 -3.310 4.535 1.00 0.00 N ATOM 514 CA GLU A 64 68.870 -3.669 5.920 1.00 0.00 C ATOM 515 C GLU A 64 67.534 -4.415 5.862 1.00 0.00 C ATOM 516 O GLU A 64 66.703 -4.138 5.016 1.00 0.00 O ATOM 517 CB GLU A 64 68.703 -2.338 6.657 1.00 0.00 C ATOM 518 CG GLU A 64 70.068 -1.667 6.837 1.00 0.00 C ATOM 519 CD GLU A 64 69.945 -0.516 7.839 1.00 0.00 C ATOM 520 OE1 GLU A 64 68.994 0.239 7.734 1.00 0.00 O ATOM 521 OE2 GLU A 64 70.805 -0.412 8.698 1.00 0.00 O ATOM 0 H GLU A 64 68.553 -3.152 3.873 1.00 0.00 H new ATOM 0 HA GLU A 64 69.587 -4.319 6.422 1.00 0.00 H new ATOM 0 HB2 GLU A 64 68.037 -1.683 6.096 1.00 0.00 H new ATOM 0 HB3 GLU A 64 68.240 -2.506 7.629 1.00 0.00 H new ATOM 0 HG2 GLU A 64 70.798 -2.394 7.191 1.00 0.00 H new ATOM 0 HG3 GLU A 64 70.430 -1.292 5.879 1.00 0.00 H new ATOM 528 N GLU A 65 67.332 -5.356 6.760 1.00 0.00 N ATOM 529 CA GLU A 65 66.077 -6.168 6.757 1.00 0.00 C ATOM 530 C GLU A 65 65.117 -5.658 7.838 1.00 0.00 C ATOM 531 O GLU A 65 65.424 -5.702 9.016 1.00 0.00 O ATOM 532 CB GLU A 65 66.550 -7.594 7.067 1.00 0.00 C ATOM 533 CG GLU A 65 65.377 -8.584 6.983 1.00 0.00 C ATOM 534 CD GLU A 65 64.690 -8.723 8.348 1.00 0.00 C ATOM 535 OE1 GLU A 65 65.372 -8.632 9.358 1.00 0.00 O ATOM 536 OE2 GLU A 65 63.489 -8.932 8.361 1.00 0.00 O ATOM 0 H GLU A 65 67.992 -5.595 7.500 1.00 0.00 H new ATOM 0 HA GLU A 65 65.535 -6.112 5.813 1.00 0.00 H new ATOM 0 HB2 GLU A 65 67.330 -7.885 6.363 1.00 0.00 H new ATOM 0 HB3 GLU A 65 66.991 -7.628 8.063 1.00 0.00 H new ATOM 0 HG2 GLU A 65 64.657 -8.241 6.240 1.00 0.00 H new ATOM 0 HG3 GLU A 65 65.738 -9.557 6.651 1.00 0.00 H new ATOM 543 N ASP A 66 63.960 -5.178 7.434 1.00 0.00 N ATOM 544 CA ASP A 66 62.997 -4.566 8.408 1.00 0.00 C ATOM 545 C ASP A 66 62.090 -5.642 9.019 1.00 0.00 C ATOM 546 O ASP A 66 62.144 -6.794 8.632 1.00 0.00 O ATOM 547 CB ASP A 66 62.180 -3.532 7.606 1.00 0.00 C ATOM 548 CG ASP A 66 61.416 -4.193 6.450 1.00 0.00 C ATOM 549 OD1 ASP A 66 60.581 -5.039 6.724 1.00 0.00 O ATOM 550 OD2 ASP A 66 61.683 -3.841 5.313 1.00 0.00 O ATOM 0 H ASP A 66 63.641 -5.185 6.465 1.00 0.00 H new ATOM 0 HA ASP A 66 63.515 -4.091 9.241 1.00 0.00 H new ATOM 0 HB2 ASP A 66 61.476 -3.030 8.269 1.00 0.00 H new ATOM 0 HB3 ASP A 66 62.848 -2.766 7.211 1.00 0.00 H new ATOM 555 N ASP A 67 61.257 -5.263 9.963 1.00 0.00 N ATOM 556 CA ASP A 67 60.447 -6.273 10.734 1.00 0.00 C ATOM 557 C ASP A 67 59.516 -7.086 9.818 1.00 0.00 C ATOM 558 O ASP A 67 59.039 -8.138 10.210 1.00 0.00 O ATOM 559 CB ASP A 67 59.618 -5.466 11.740 1.00 0.00 C ATOM 560 CG ASP A 67 60.549 -4.803 12.758 1.00 0.00 C ATOM 561 OD1 ASP A 67 61.451 -5.473 13.234 1.00 0.00 O ATOM 562 OD2 ASP A 67 60.345 -3.634 13.042 1.00 0.00 O ATOM 0 H ASP A 67 61.101 -4.293 10.236 1.00 0.00 H new ATOM 0 HA ASP A 67 61.104 -6.994 11.221 1.00 0.00 H new ATOM 0 HB2 ASP A 67 59.033 -4.708 11.219 1.00 0.00 H new ATOM 0 HB3 ASP A 67 58.911 -6.119 12.251 1.00 0.00 H new ATOM 567 N GLN A 68 59.254 -6.616 8.615 1.00 0.00 N ATOM 568 CA GLN A 68 58.384 -7.384 7.663 1.00 0.00 C ATOM 569 C GLN A 68 59.211 -8.297 6.740 1.00 0.00 C ATOM 570 O GLN A 68 58.653 -9.131 6.047 1.00 0.00 O ATOM 571 CB GLN A 68 57.652 -6.321 6.841 1.00 0.00 C ATOM 572 CG GLN A 68 56.619 -5.614 7.722 1.00 0.00 C ATOM 573 CD GLN A 68 55.920 -4.519 6.914 1.00 0.00 C ATOM 574 OE1 GLN A 68 56.542 -3.842 6.118 1.00 0.00 O ATOM 575 NE2 GLN A 68 54.643 -4.313 7.085 1.00 0.00 N ATOM 0 H GLN A 68 59.608 -5.730 8.253 1.00 0.00 H new ATOM 0 HA GLN A 68 57.700 -8.041 8.201 1.00 0.00 H new ATOM 0 HB2 GLN A 68 58.365 -5.597 6.446 1.00 0.00 H new ATOM 0 HB3 GLN A 68 57.160 -6.783 5.985 1.00 0.00 H new ATOM 0 HG2 GLN A 68 55.887 -6.333 8.089 1.00 0.00 H new ATOM 0 HG3 GLN A 68 57.106 -5.181 8.595 1.00 0.00 H new ATOM 0 HE21 GLN A 68 54.120 -4.880 7.752 1.00 0.00 H new ATOM 0 HE22 GLN A 68 54.168 -3.585 6.551 1.00 0.00 H new ATOM 584 N GLY A 69 60.523 -8.152 6.722 1.00 0.00 N ATOM 585 CA GLY A 69 61.388 -9.055 5.898 1.00 0.00 C ATOM 586 C GLY A 69 61.599 -8.485 4.487 1.00 0.00 C ATOM 587 O GLY A 69 61.952 -9.218 3.579 1.00 0.00 O ATOM 0 H GLY A 69 61.029 -7.440 7.248 1.00 0.00 H new ATOM 0 HA2 GLY A 69 62.353 -9.186 6.388 1.00 0.00 H new ATOM 0 HA3 GLY A 69 60.928 -10.041 5.830 1.00 0.00 H new ATOM 591 N GLU A 70 61.385 -7.198 4.290 1.00 0.00 N ATOM 592 CA GLU A 70 61.793 -6.543 3.009 1.00 0.00 C ATOM 593 C GLU A 70 63.151 -5.858 3.183 1.00 0.00 C ATOM 594 O GLU A 70 63.453 -5.344 4.248 1.00 0.00 O ATOM 595 CB GLU A 70 60.703 -5.506 2.723 1.00 0.00 C ATOM 596 CG GLU A 70 59.390 -6.220 2.401 1.00 0.00 C ATOM 597 CD GLU A 70 58.319 -5.187 2.045 1.00 0.00 C ATOM 598 OE1 GLU A 70 58.206 -4.858 0.876 1.00 0.00 O ATOM 599 OE2 GLU A 70 57.631 -4.739 2.949 1.00 0.00 O ATOM 0 H GLU A 70 60.943 -6.577 4.968 1.00 0.00 H new ATOM 0 HA GLU A 70 61.895 -7.258 2.193 1.00 0.00 H new ATOM 0 HB2 GLU A 70 60.572 -4.853 3.586 1.00 0.00 H new ATOM 0 HB3 GLU A 70 60.999 -4.873 1.887 1.00 0.00 H new ATOM 0 HG2 GLU A 70 59.534 -6.911 1.570 1.00 0.00 H new ATOM 0 HG3 GLU A 70 59.067 -6.813 3.257 1.00 0.00 H new ATOM 606 N THR A 71 63.963 -5.855 2.151 1.00 0.00 N ATOM 607 CA THR A 71 65.295 -5.176 2.225 1.00 0.00 C ATOM 608 C THR A 71 65.195 -3.752 1.672 1.00 0.00 C ATOM 609 O THR A 71 64.684 -3.540 0.585 1.00 0.00 O ATOM 610 CB THR A 71 66.234 -6.018 1.355 1.00 0.00 C ATOM 611 OG1 THR A 71 65.593 -6.344 0.130 1.00 0.00 O ATOM 612 CG2 THR A 71 66.602 -7.302 2.101 1.00 0.00 C ATOM 0 H THR A 71 63.757 -6.297 1.255 1.00 0.00 H new ATOM 0 HA THR A 71 65.654 -5.099 3.251 1.00 0.00 H new ATOM 0 HB THR A 71 67.138 -5.448 1.143 1.00 0.00 H new ATOM 0 HG1 THR A 71 65.067 -5.577 -0.178 1.00 0.00 H new ATOM 0 HG21 THR A 71 67.270 -7.903 1.484 1.00 0.00 H new ATOM 0 HG22 THR A 71 67.101 -7.049 3.036 1.00 0.00 H new ATOM 0 HG23 THR A 71 65.697 -7.870 2.315 1.00 0.00 H new ATOM 620 N THR A 72 65.680 -2.784 2.418 1.00 0.00 N ATOM 621 CA THR A 72 65.663 -1.365 1.945 1.00 0.00 C ATOM 622 C THR A 72 67.021 -0.986 1.351 1.00 0.00 C ATOM 623 O THR A 72 68.020 -0.962 2.048 1.00 0.00 O ATOM 624 CB THR A 72 65.371 -0.530 3.194 1.00 0.00 C ATOM 625 OG1 THR A 72 66.220 -0.947 4.253 1.00 0.00 O ATOM 626 CG2 THR A 72 63.910 -0.719 3.603 1.00 0.00 C ATOM 0 H THR A 72 66.090 -2.921 3.342 1.00 0.00 H new ATOM 0 HA THR A 72 64.920 -1.202 1.164 1.00 0.00 H new ATOM 0 HB THR A 72 65.553 0.523 2.978 1.00 0.00 H new ATOM 0 HG1 THR A 72 67.123 -1.104 3.906 1.00 0.00 H new ATOM 0 HG21 THR A 72 63.701 -0.125 4.493 1.00 0.00 H new ATOM 0 HG22 THR A 72 63.260 -0.396 2.790 1.00 0.00 H new ATOM 0 HG23 THR A 72 63.726 -1.771 3.819 1.00 0.00 H new ATOM 634 N LEU A 73 67.055 -0.693 0.069 1.00 0.00 N ATOM 635 CA LEU A 73 68.337 -0.307 -0.599 1.00 0.00 C ATOM 636 C LEU A 73 68.452 1.218 -0.687 1.00 0.00 C ATOM 637 O LEU A 73 67.573 1.877 -1.213 1.00 0.00 O ATOM 638 CB LEU A 73 68.251 -0.913 -2.002 1.00 0.00 C ATOM 639 CG LEU A 73 68.570 -2.409 -1.933 1.00 0.00 C ATOM 640 CD1 LEU A 73 67.975 -3.114 -3.153 1.00 0.00 C ATOM 641 CD2 LEU A 73 70.088 -2.604 -1.922 1.00 0.00 C ATOM 0 H LEU A 73 66.241 -0.706 -0.545 1.00 0.00 H new ATOM 0 HA LEU A 73 69.209 -0.663 -0.050 1.00 0.00 H new ATOM 0 HB2 LEU A 73 67.253 -0.762 -2.414 1.00 0.00 H new ATOM 0 HB3 LEU A 73 68.951 -0.411 -2.670 1.00 0.00 H new ATOM 0 HG LEU A 73 68.141 -2.832 -1.024 1.00 0.00 H new ATOM 0 HD11 LEU A 73 68.202 -4.179 -3.104 1.00 0.00 H new ATOM 0 HD12 LEU A 73 66.894 -2.973 -3.163 1.00 0.00 H new ATOM 0 HD13 LEU A 73 68.404 -2.693 -4.062 1.00 0.00 H new ATOM 0 HD21 LEU A 73 70.318 -3.668 -1.873 1.00 0.00 H new ATOM 0 HD22 LEU A 73 70.516 -2.182 -2.831 1.00 0.00 H new ATOM 0 HD23 LEU A 73 70.513 -2.101 -1.054 1.00 0.00 H new ATOM 653 N ALA A 74 69.529 1.770 -0.175 1.00 0.00 N ATOM 654 CA ALA A 74 69.769 3.242 -0.296 1.00 0.00 C ATOM 655 C ALA A 74 71.258 3.528 -0.499 1.00 0.00 C ATOM 656 O ALA A 74 72.104 2.856 0.060 1.00 0.00 O ATOM 657 CB ALA A 74 69.288 3.836 1.028 1.00 0.00 C ATOM 0 H ALA A 74 70.256 1.258 0.325 1.00 0.00 H new ATOM 0 HA ALA A 74 69.246 3.671 -1.151 1.00 0.00 H new ATOM 0 HB1 ALA A 74 69.432 4.916 1.016 1.00 0.00 H new ATOM 0 HB2 ALA A 74 68.230 3.612 1.164 1.00 0.00 H new ATOM 0 HB3 ALA A 74 69.859 3.403 1.850 1.00 0.00 H new ATOM 663 N SER A 75 71.570 4.523 -1.299 1.00 0.00 N ATOM 664 CA SER A 75 72.992 4.939 -1.502 1.00 0.00 C ATOM 665 C SER A 75 73.064 6.461 -1.651 1.00 0.00 C ATOM 666 O SER A 75 72.049 7.111 -1.836 1.00 0.00 O ATOM 667 CB SER A 75 73.440 4.241 -2.786 1.00 0.00 C ATOM 668 OG SER A 75 72.730 4.786 -3.890 1.00 0.00 O ATOM 0 H SER A 75 70.889 5.070 -1.825 1.00 0.00 H new ATOM 0 HA SER A 75 73.632 4.667 -0.662 1.00 0.00 H new ATOM 0 HB2 SER A 75 74.513 4.371 -2.929 1.00 0.00 H new ATOM 0 HB3 SER A 75 73.256 3.169 -2.714 1.00 0.00 H new ATOM 0 HG SER A 75 72.219 4.077 -4.332 1.00 0.00 H new ATOM 674 N GLY A 76 74.250 7.024 -1.575 1.00 0.00 N ATOM 675 CA GLY A 76 74.398 8.504 -1.728 1.00 0.00 C ATOM 676 C GLY A 76 75.857 8.918 -1.513 1.00 0.00 C ATOM 677 O GLY A 76 76.754 8.092 -1.536 1.00 0.00 O ATOM 0 H GLY A 76 75.121 6.519 -1.413 1.00 0.00 H new ATOM 0 HA2 GLY A 76 74.069 8.808 -2.722 1.00 0.00 H new ATOM 0 HA3 GLY A 76 73.758 9.016 -1.010 1.00 0.00 H new ATOM 681 N CYS A 77 76.085 10.196 -1.302 1.00 0.00 N ATOM 682 CA CYS A 77 77.478 10.731 -1.208 1.00 0.00 C ATOM 683 C CYS A 77 77.890 10.896 0.260 1.00 0.00 C ATOM 684 O CYS A 77 77.148 11.442 1.058 1.00 0.00 O ATOM 685 CB CYS A 77 77.416 12.101 -1.901 1.00 0.00 C ATOM 686 SG CYS A 77 77.745 11.919 -3.674 1.00 0.00 S ATOM 0 H CYS A 77 75.353 10.897 -1.190 1.00 0.00 H new ATOM 0 HA CYS A 77 78.208 10.065 -1.668 1.00 0.00 H new ATOM 0 HB2 CYS A 77 76.434 12.549 -1.750 1.00 0.00 H new ATOM 0 HB3 CYS A 77 78.147 12.776 -1.455 1.00 0.00 H new ATOM 691 N MET A 78 79.067 10.425 0.609 1.00 0.00 N ATOM 692 CA MET A 78 79.588 10.603 2.001 1.00 0.00 C ATOM 693 C MET A 78 80.630 11.726 2.036 1.00 0.00 C ATOM 694 O MET A 78 81.514 11.779 1.200 1.00 0.00 O ATOM 695 CB MET A 78 80.237 9.263 2.355 1.00 0.00 C ATOM 696 CG MET A 78 80.498 9.204 3.862 1.00 0.00 C ATOM 697 SD MET A 78 81.207 7.594 4.288 1.00 0.00 S ATOM 698 CE MET A 78 79.670 6.639 4.219 1.00 0.00 C ATOM 0 H MET A 78 79.693 9.921 -0.019 1.00 0.00 H new ATOM 0 HA MET A 78 78.801 10.875 2.704 1.00 0.00 H new ATOM 0 HB2 MET A 78 79.586 8.441 2.056 1.00 0.00 H new ATOM 0 HB3 MET A 78 81.172 9.144 1.808 1.00 0.00 H new ATOM 0 HG2 MET A 78 81.179 10.003 4.156 1.00 0.00 H new ATOM 0 HG3 MET A 78 79.569 9.361 4.409 1.00 0.00 H new ATOM 0 HE1 MET A 78 79.860 5.679 3.739 1.00 0.00 H new ATOM 0 HE2 MET A 78 79.299 6.473 5.230 1.00 0.00 H new ATOM 0 HE3 MET A 78 78.925 7.190 3.645 1.00 0.00 H new ATOM 708 N LYS A 79 80.526 12.616 3.000 1.00 0.00 N ATOM 709 CA LYS A 79 81.531 13.726 3.133 1.00 0.00 C ATOM 710 C LYS A 79 82.914 13.161 3.493 1.00 0.00 C ATOM 711 O LYS A 79 83.050 11.981 3.770 1.00 0.00 O ATOM 712 CB LYS A 79 81.005 14.661 4.242 1.00 0.00 C ATOM 713 CG LYS A 79 80.867 13.918 5.580 1.00 0.00 C ATOM 714 CD LYS A 79 80.540 14.922 6.687 1.00 0.00 C ATOM 715 CE LYS A 79 80.689 14.244 8.052 1.00 0.00 C ATOM 716 NZ LYS A 79 79.472 13.397 8.192 1.00 0.00 N ATOM 0 H LYS A 79 79.786 12.621 3.702 1.00 0.00 H new ATOM 0 HA LYS A 79 81.650 14.269 2.195 1.00 0.00 H new ATOM 0 HB2 LYS A 79 81.684 15.505 4.361 1.00 0.00 H new ATOM 0 HB3 LYS A 79 80.038 15.069 3.948 1.00 0.00 H new ATOM 0 HG2 LYS A 79 80.081 13.166 5.512 1.00 0.00 H new ATOM 0 HG3 LYS A 79 81.792 13.391 5.813 1.00 0.00 H new ATOM 0 HD2 LYS A 79 81.207 15.782 6.621 1.00 0.00 H new ATOM 0 HD3 LYS A 79 79.524 15.297 6.564 1.00 0.00 H new ATOM 0 HE2 LYS A 79 81.597 13.642 8.098 1.00 0.00 H new ATOM 0 HE3 LYS A 79 80.753 14.979 8.854 1.00 0.00 H new ATOM 0 HZ1 LYS A 79 79.280 13.229 9.200 1.00 0.00 H new ATOM 0 HZ2 LYS A 79 78.659 13.883 7.762 1.00 0.00 H new ATOM 0 HZ3 LYS A 79 79.625 12.487 7.712 1.00 0.00 H new ATOM 994 N ARG A 97 72.309 -7.030 8.405 1.00 0.00 N ATOM 995 CA ARG A 97 72.415 -6.012 7.314 1.00 0.00 C ATOM 996 C ARG A 97 73.817 -6.030 6.688 1.00 0.00 C ATOM 997 O ARG A 97 74.743 -6.597 7.244 1.00 0.00 O ATOM 998 CB ARG A 97 72.109 -4.653 7.969 1.00 0.00 C ATOM 999 CG ARG A 97 73.109 -4.339 9.091 1.00 0.00 C ATOM 1000 CD ARG A 97 72.669 -3.074 9.830 1.00 0.00 C ATOM 1001 NE ARG A 97 73.774 -2.787 10.799 1.00 0.00 N ATOM 1002 CZ ARG A 97 74.915 -2.234 10.426 1.00 0.00 C ATOM 1003 NH1 ARG A 97 75.164 -1.893 9.179 1.00 0.00 N ATOM 1004 NH2 ARG A 97 75.831 -2.016 11.330 1.00 0.00 N ATOM 0 HA ARG A 97 71.717 -6.219 6.503 1.00 0.00 H new ATOM 0 HB2 ARG A 97 72.146 -3.867 7.215 1.00 0.00 H new ATOM 0 HB3 ARG A 97 71.096 -4.661 8.372 1.00 0.00 H new ATOM 0 HG2 ARG A 97 73.167 -5.177 9.786 1.00 0.00 H new ATOM 0 HG3 ARG A 97 74.107 -4.201 8.675 1.00 0.00 H new ATOM 0 HD2 ARG A 97 72.524 -2.243 9.139 1.00 0.00 H new ATOM 0 HD3 ARG A 97 71.721 -3.228 10.346 1.00 0.00 H new ATOM 0 HE ARG A 97 73.641 -3.027 11.782 1.00 0.00 H new ATOM 0 HH11 ARG A 97 74.462 -2.053 8.457 1.00 0.00 H new ATOM 0 HH12 ARG A 97 76.059 -1.468 8.935 1.00 0.00 H new ATOM 0 HH21 ARG A 97 75.659 -2.271 12.302 1.00 0.00 H new ATOM 0 HH22 ARG A 97 76.719 -1.590 11.064 1.00 0.00 H new ATOM 1018 N THR A 98 73.963 -5.413 5.538 1.00 0.00 N ATOM 1019 CA THR A 98 75.295 -5.341 4.860 1.00 0.00 C ATOM 1020 C THR A 98 75.553 -3.912 4.375 1.00 0.00 C ATOM 1021 O THR A 98 74.628 -3.196 4.039 1.00 0.00 O ATOM 1022 CB THR A 98 75.195 -6.303 3.676 1.00 0.00 C ATOM 1023 OG1 THR A 98 74.687 -7.552 4.125 1.00 0.00 O ATOM 1024 CG2 THR A 98 76.581 -6.506 3.063 1.00 0.00 C ATOM 0 H THR A 98 73.205 -4.951 5.036 1.00 0.00 H new ATOM 0 HA THR A 98 76.116 -5.608 5.526 1.00 0.00 H new ATOM 0 HB THR A 98 74.525 -5.886 2.924 1.00 0.00 H new ATOM 0 HG1 THR A 98 75.397 -8.227 4.087 1.00 0.00 H new ATOM 0 HG21 THR A 98 76.509 -7.192 2.219 1.00 0.00 H new ATOM 0 HG22 THR A 98 76.971 -5.548 2.719 1.00 0.00 H new ATOM 0 HG23 THR A 98 77.253 -6.923 3.813 1.00 0.00 H new ATOM 1032 N ILE A 99 76.801 -3.503 4.337 1.00 0.00 N ATOM 1033 CA ILE A 99 77.140 -2.115 3.891 1.00 0.00 C ATOM 1034 C ILE A 99 78.448 -2.126 3.081 1.00 0.00 C ATOM 1035 O ILE A 99 79.266 -3.016 3.231 1.00 0.00 O ATOM 1036 CB ILE A 99 77.259 -1.283 5.186 1.00 0.00 C ATOM 1037 CG1 ILE A 99 77.535 0.184 4.837 1.00 0.00 C ATOM 1038 CG2 ILE A 99 78.386 -1.815 6.083 1.00 0.00 C ATOM 1039 CD1 ILE A 99 77.305 1.061 6.070 1.00 0.00 C ATOM 0 H ILE A 99 77.603 -4.076 4.598 1.00 0.00 H new ATOM 0 HA ILE A 99 76.384 -1.688 3.232 1.00 0.00 H new ATOM 0 HB ILE A 99 76.317 -1.364 5.729 1.00 0.00 H new ATOM 0 HG12 ILE A 99 78.560 0.297 4.485 1.00 0.00 H new ATOM 0 HG13 ILE A 99 76.882 0.503 4.025 1.00 0.00 H new ATOM 0 HG21 ILE A 99 78.447 -1.210 6.988 1.00 0.00 H new ATOM 0 HG22 ILE A 99 78.179 -2.851 6.352 1.00 0.00 H new ATOM 0 HG23 ILE A 99 79.333 -1.762 5.547 1.00 0.00 H new ATOM 0 HD11 ILE A 99 77.502 2.103 5.817 1.00 0.00 H new ATOM 0 HD12 ILE A 99 76.272 0.958 6.403 1.00 0.00 H new ATOM 0 HD13 ILE A 99 77.977 0.748 6.869 1.00 0.00 H new ATOM 1051 N GLU A 100 78.634 -1.139 2.233 1.00 0.00 N ATOM 1052 CA GLU A 100 79.856 -1.087 1.373 1.00 0.00 C ATOM 1053 C GLU A 100 80.339 0.360 1.211 1.00 0.00 C ATOM 1054 O GLU A 100 79.545 1.283 1.178 1.00 0.00 O ATOM 1055 CB GLU A 100 79.422 -1.661 0.022 1.00 0.00 C ATOM 1056 CG GLU A 100 79.105 -3.151 0.175 1.00 0.00 C ATOM 1057 CD GLU A 100 78.826 -3.758 -1.202 1.00 0.00 C ATOM 1058 OE1 GLU A 100 77.755 -3.513 -1.729 1.00 0.00 O ATOM 1059 OE2 GLU A 100 79.690 -4.458 -1.704 1.00 0.00 O ATOM 0 H GLU A 100 77.985 -0.363 2.101 1.00 0.00 H new ATOM 0 HA GLU A 100 80.683 -1.648 1.808 1.00 0.00 H new ATOM 0 HB2 GLU A 100 78.545 -1.128 -0.346 1.00 0.00 H new ATOM 0 HB3 GLU A 100 80.213 -1.521 -0.715 1.00 0.00 H new ATOM 0 HG2 GLU A 100 79.942 -3.665 0.648 1.00 0.00 H new ATOM 0 HG3 GLU A 100 78.240 -3.285 0.825 1.00 0.00 H new ATOM 1066 N CYS A 101 81.637 0.545 1.110 1.00 0.00 N ATOM 1067 CA CYS A 101 82.221 1.920 0.983 1.00 0.00 C ATOM 1068 C CYS A 101 83.426 1.892 0.032 1.00 0.00 C ATOM 1069 O CYS A 101 84.241 0.987 0.094 1.00 0.00 O ATOM 1070 CB CYS A 101 82.636 2.338 2.411 1.00 0.00 C ATOM 1071 SG CYS A 101 83.827 1.168 3.139 1.00 0.00 S ATOM 0 H CYS A 101 82.324 -0.209 1.110 1.00 0.00 H new ATOM 0 HA CYS A 101 81.509 2.632 0.565 1.00 0.00 H new ATOM 0 HB2 CYS A 101 83.076 3.335 2.385 1.00 0.00 H new ATOM 0 HB3 CYS A 101 81.751 2.397 3.044 1.00 0.00 H new ATOM 0 HG CYS A 101 84.505 0.592 2.191 1.00 0.00 H new ATOM 1076 N CYS A 102 83.540 2.873 -0.836 1.00 0.00 N ATOM 1077 CA CYS A 102 84.586 2.821 -1.915 1.00 0.00 C ATOM 1078 C CYS A 102 84.912 4.227 -2.432 1.00 0.00 C ATOM 1079 O CYS A 102 84.025 5.017 -2.702 1.00 0.00 O ATOM 1080 CB CYS A 102 84.021 1.928 -3.038 1.00 0.00 C ATOM 1081 SG CYS A 102 82.401 2.516 -3.617 1.00 0.00 S ATOM 0 H CYS A 102 82.954 3.708 -0.845 1.00 0.00 H new ATOM 0 HA CYS A 102 85.521 2.411 -1.532 1.00 0.00 H new ATOM 0 HB2 CYS A 102 84.721 1.909 -3.874 1.00 0.00 H new ATOM 0 HB3 CYS A 102 83.928 0.904 -2.676 1.00 0.00 H new ATOM 1086 N ARG A 103 86.187 4.531 -2.565 1.00 0.00 N ATOM 1087 CA ARG A 103 86.617 5.901 -2.988 1.00 0.00 C ATOM 1088 C ARG A 103 87.123 5.881 -4.441 1.00 0.00 C ATOM 1089 O ARG A 103 88.216 6.336 -4.741 1.00 0.00 O ATOM 1090 CB ARG A 103 87.743 6.268 -2.016 1.00 0.00 C ATOM 1091 CG ARG A 103 88.060 7.761 -2.138 1.00 0.00 C ATOM 1092 CD ARG A 103 89.209 8.118 -1.188 1.00 0.00 C ATOM 1093 NE ARG A 103 89.368 9.609 -1.285 1.00 0.00 N ATOM 1094 CZ ARG A 103 90.496 10.222 -0.965 1.00 0.00 C ATOM 1095 NH1 ARG A 103 91.554 9.577 -0.522 1.00 0.00 N ATOM 1096 NH2 ARG A 103 90.559 11.519 -1.087 1.00 0.00 N ATOM 0 H ARG A 103 86.952 3.878 -2.396 1.00 0.00 H new ATOM 0 HA ARG A 103 85.802 6.624 -2.959 1.00 0.00 H new ATOM 0 HB2 ARG A 103 87.447 6.031 -0.994 1.00 0.00 H new ATOM 0 HB3 ARG A 103 88.633 5.678 -2.235 1.00 0.00 H new ATOM 0 HG2 ARG A 103 88.334 8.003 -3.165 1.00 0.00 H new ATOM 0 HG3 ARG A 103 87.177 8.352 -1.896 1.00 0.00 H new ATOM 0 HD2 ARG A 103 88.981 7.814 -0.166 1.00 0.00 H new ATOM 0 HD3 ARG A 103 90.128 7.607 -1.475 1.00 0.00 H new ATOM 0 HE ARG A 103 88.579 10.168 -1.609 1.00 0.00 H new ATOM 0 HH11 ARG A 103 91.525 8.563 -0.413 1.00 0.00 H new ATOM 0 HH12 ARG A 103 92.403 10.091 -0.287 1.00 0.00 H new ATOM 0 HH21 ARG A 103 89.749 12.040 -1.423 1.00 0.00 H new ATOM 0 HH22 ARG A 103 91.418 12.013 -0.846 1.00 0.00 H new ATOM 1110 N THR A 104 86.324 5.353 -5.339 1.00 0.00 N ATOM 1111 CA THR A 104 86.668 5.384 -6.796 1.00 0.00 C ATOM 1112 C THR A 104 85.402 5.617 -7.621 1.00 0.00 C ATOM 1113 O THR A 104 84.316 5.248 -7.218 1.00 0.00 O ATOM 1114 CB THR A 104 87.283 4.012 -7.091 1.00 0.00 C ATOM 1115 OG1 THR A 104 86.435 2.992 -6.586 1.00 0.00 O ATOM 1116 CG2 THR A 104 88.655 3.914 -6.423 1.00 0.00 C ATOM 0 H THR A 104 85.438 4.897 -5.121 1.00 0.00 H new ATOM 0 HA THR A 104 87.359 6.188 -7.050 1.00 0.00 H new ATOM 0 HB THR A 104 87.394 3.889 -8.168 1.00 0.00 H new ATOM 0 HG1 THR A 104 86.829 2.115 -6.777 1.00 0.00 H new ATOM 0 HG21 THR A 104 89.093 2.938 -6.633 1.00 0.00 H new ATOM 0 HG22 THR A 104 89.307 4.696 -6.814 1.00 0.00 H new ATOM 0 HG23 THR A 104 88.545 4.038 -5.346 1.00 0.00 H new ATOM 1124 N ASN A 105 85.539 6.221 -8.775 1.00 0.00 N ATOM 1125 CA ASN A 105 84.348 6.820 -9.475 1.00 0.00 C ATOM 1126 C ASN A 105 83.294 5.756 -9.818 1.00 0.00 C ATOM 1127 O ASN A 105 83.601 4.710 -10.358 1.00 0.00 O ATOM 1128 CB ASN A 105 84.883 7.501 -10.748 1.00 0.00 C ATOM 1129 CG ASN A 105 85.610 6.490 -11.646 1.00 0.00 C ATOM 1130 OD1 ASN A 105 84.985 5.663 -12.282 1.00 0.00 O ATOM 1131 ND2 ASN A 105 86.911 6.523 -11.725 1.00 0.00 N ATOM 0 H ASN A 105 86.425 6.328 -9.268 1.00 0.00 H new ATOM 0 HA ASN A 105 83.846 7.538 -8.826 1.00 0.00 H new ATOM 0 HB2 ASN A 105 84.058 7.954 -11.297 1.00 0.00 H new ATOM 0 HB3 ASN A 105 85.564 8.307 -10.475 1.00 0.00 H new ATOM 0 HD21 ASN A 105 87.403 5.856 -12.320 1.00 0.00 H new ATOM 0 HD22 ASN A 105 87.437 7.216 -11.192 1.00 0.00 H new ATOM 1138 N LEU A 106 82.045 6.038 -9.495 1.00 0.00 N ATOM 1139 CA LEU A 106 80.903 5.098 -9.784 1.00 0.00 C ATOM 1140 C LEU A 106 81.176 3.681 -9.253 1.00 0.00 C ATOM 1141 O LEU A 106 80.653 2.714 -9.780 1.00 0.00 O ATOM 1142 CB LEU A 106 80.748 5.071 -11.315 1.00 0.00 C ATOM 1143 CG LEU A 106 80.423 6.472 -11.846 1.00 0.00 C ATOM 1144 CD1 LEU A 106 80.511 6.469 -13.374 1.00 0.00 C ATOM 1145 CD2 LEU A 106 79.010 6.873 -11.418 1.00 0.00 C ATOM 0 H LEU A 106 81.764 6.902 -9.032 1.00 0.00 H new ATOM 0 HA LEU A 106 79.996 5.441 -9.286 1.00 0.00 H new ATOM 0 HB2 LEU A 106 81.667 4.706 -11.773 1.00 0.00 H new ATOM 0 HB3 LEU A 106 79.955 4.377 -11.594 1.00 0.00 H new ATOM 0 HG LEU A 106 81.138 7.187 -11.439 1.00 0.00 H new ATOM 0 HD11 LEU A 106 80.280 7.464 -13.754 1.00 0.00 H new ATOM 0 HD12 LEU A 106 81.519 6.189 -13.680 1.00 0.00 H new ATOM 0 HD13 LEU A 106 79.797 5.752 -13.778 1.00 0.00 H new ATOM 0 HD21 LEU A 106 78.784 7.869 -11.798 1.00 0.00 H new ATOM 0 HD22 LEU A 106 78.291 6.159 -11.821 1.00 0.00 H new ATOM 0 HD23 LEU A 106 78.947 6.876 -10.330 1.00 0.00 H new ATOM 1157 N CYS A 107 81.987 3.558 -8.223 1.00 0.00 N ATOM 1158 CA CYS A 107 82.228 2.209 -7.598 1.00 0.00 C ATOM 1159 C CYS A 107 80.937 1.624 -6.999 1.00 0.00 C ATOM 1160 O CYS A 107 80.833 0.423 -6.818 1.00 0.00 O ATOM 1161 CB CYS A 107 83.306 2.403 -6.514 1.00 0.00 C ATOM 1162 SG CYS A 107 82.791 3.611 -5.257 1.00 0.00 S ATOM 0 H CYS A 107 82.492 4.330 -7.788 1.00 0.00 H new ATOM 0 HA CYS A 107 82.561 1.496 -8.352 1.00 0.00 H new ATOM 0 HB2 CYS A 107 83.515 1.447 -6.035 1.00 0.00 H new ATOM 0 HB3 CYS A 107 84.234 2.736 -6.980 1.00 0.00 H new ATOM 1167 N ASN A 108 79.965 2.459 -6.692 1.00 0.00 N ATOM 1168 CA ASN A 108 78.653 1.948 -6.169 1.00 0.00 C ATOM 1169 C ASN A 108 77.666 1.671 -7.314 1.00 0.00 C ATOM 1170 O ASN A 108 76.746 0.889 -7.152 1.00 0.00 O ATOM 1171 CB ASN A 108 78.117 3.058 -5.253 1.00 0.00 C ATOM 1172 CG ASN A 108 78.613 2.834 -3.821 1.00 0.00 C ATOM 1173 OD1 ASN A 108 79.565 3.453 -3.391 1.00 0.00 O ATOM 1174 ND2 ASN A 108 78.002 1.969 -3.061 1.00 0.00 N ATOM 0 H ASN A 108 80.026 3.473 -6.782 1.00 0.00 H new ATOM 0 HA ASN A 108 78.779 1.004 -5.638 1.00 0.00 H new ATOM 0 HB2 ASN A 108 78.448 4.032 -5.614 1.00 0.00 H new ATOM 0 HB3 ASN A 108 77.027 3.064 -5.273 1.00 0.00 H new ATOM 0 HD21 ASN A 108 78.324 1.813 -2.106 1.00 0.00 H new ATOM 0 HD22 ASN A 108 77.202 1.449 -3.422 1.00 0.00 H new ATOM 1181 N GLN A 109 77.846 2.299 -8.461 1.00 0.00 N ATOM 1182 CA GLN A 109 76.852 2.151 -9.585 1.00 0.00 C ATOM 1183 C GLN A 109 76.755 0.686 -10.037 1.00 0.00 C ATOM 1184 O GLN A 109 75.681 0.199 -10.341 1.00 0.00 O ATOM 1185 CB GLN A 109 77.382 3.023 -10.732 1.00 0.00 C ATOM 1186 CG GLN A 109 76.318 3.138 -11.825 1.00 0.00 C ATOM 1187 CD GLN A 109 76.847 4.008 -12.966 1.00 0.00 C ATOM 1188 OE1 GLN A 109 76.777 5.219 -12.906 1.00 0.00 O ATOM 1189 NE2 GLN A 109 77.382 3.437 -14.011 1.00 0.00 N ATOM 0 H GLN A 109 78.638 2.907 -8.667 1.00 0.00 H new ATOM 0 HA GLN A 109 75.854 2.456 -9.271 1.00 0.00 H new ATOM 0 HB2 GLN A 109 77.642 4.013 -10.359 1.00 0.00 H new ATOM 0 HB3 GLN A 109 78.293 2.587 -11.142 1.00 0.00 H new ATOM 0 HG2 GLN A 109 76.058 2.148 -12.199 1.00 0.00 H new ATOM 0 HG3 GLN A 109 75.406 3.573 -11.415 1.00 0.00 H new ATOM 0 HE21 GLN A 109 77.441 2.420 -14.062 1.00 0.00 H new ATOM 0 HE22 GLN A 109 77.741 4.008 -14.776 1.00 0.00 H new ATOM 1198 N TYR A 110 77.872 -0.004 -10.077 1.00 0.00 N ATOM 1199 CA TYR A 110 77.870 -1.452 -10.460 1.00 0.00 C ATOM 1200 C TYR A 110 77.945 -2.365 -9.224 1.00 0.00 C ATOM 1201 O TYR A 110 78.246 -3.539 -9.349 1.00 0.00 O ATOM 1202 CB TYR A 110 79.119 -1.628 -11.323 1.00 0.00 C ATOM 1203 CG TYR A 110 79.089 -0.826 -12.601 1.00 0.00 C ATOM 1204 CD1 TYR A 110 78.116 -1.121 -13.607 1.00 0.00 C ATOM 1205 CD2 TYR A 110 80.031 0.229 -12.807 1.00 0.00 C ATOM 1206 CE1 TYR A 110 78.087 -0.362 -14.818 1.00 0.00 C ATOM 1207 CE2 TYR A 110 80.002 0.989 -14.018 1.00 0.00 C ATOM 1208 CZ TYR A 110 79.029 0.694 -15.023 1.00 0.00 C ATOM 1209 OH TYR A 110 79.001 1.426 -16.191 1.00 0.00 O ATOM 0 H TYR A 110 78.792 0.378 -9.859 1.00 0.00 H new ATOM 0 HA TYR A 110 76.953 -1.725 -10.983 1.00 0.00 H new ATOM 0 HB2 TYR A 110 79.995 -1.338 -10.743 1.00 0.00 H new ATOM 0 HB3 TYR A 110 79.234 -2.684 -11.569 1.00 0.00 H new ATOM 0 HD1 TYR A 110 77.403 -1.917 -13.452 1.00 0.00 H new ATOM 0 HD2 TYR A 110 80.765 0.452 -12.047 1.00 0.00 H new ATOM 0 HE1 TYR A 110 77.353 -0.586 -15.578 1.00 0.00 H new ATOM 0 HE2 TYR A 110 80.715 1.785 -14.173 1.00 0.00 H new ATOM 0 HH TYR A 110 79.707 2.105 -16.169 1.00 0.00 H new ATOM 1219 N LEU A 111 77.673 -1.843 -8.043 1.00 0.00 N ATOM 1220 CA LEU A 111 77.835 -2.648 -6.792 1.00 0.00 C ATOM 1221 C LEU A 111 76.469 -2.917 -6.152 1.00 0.00 C ATOM 1222 O LEU A 111 75.821 -2.006 -5.663 1.00 0.00 O ATOM 1223 CB LEU A 111 78.696 -1.776 -5.874 1.00 0.00 C ATOM 1224 CG LEU A 111 79.105 -2.575 -4.634 1.00 0.00 C ATOM 1225 CD1 LEU A 111 80.246 -3.528 -4.994 1.00 0.00 C ATOM 1226 CD2 LEU A 111 79.572 -1.612 -3.538 1.00 0.00 C ATOM 0 H LEU A 111 77.344 -0.888 -7.898 1.00 0.00 H new ATOM 0 HA LEU A 111 78.291 -3.620 -6.981 1.00 0.00 H new ATOM 0 HB2 LEU A 111 79.583 -1.436 -6.408 1.00 0.00 H new ATOM 0 HB3 LEU A 111 78.141 -0.886 -5.578 1.00 0.00 H new ATOM 0 HG LEU A 111 78.251 -3.150 -4.275 1.00 0.00 H new ATOM 0 HD11 LEU A 111 80.537 -4.097 -4.111 1.00 0.00 H new ATOM 0 HD12 LEU A 111 79.915 -4.213 -5.774 1.00 0.00 H new ATOM 0 HD13 LEU A 111 81.100 -2.954 -5.354 1.00 0.00 H new ATOM 0 HD21 LEU A 111 79.863 -2.180 -2.655 1.00 0.00 H new ATOM 0 HD22 LEU A 111 80.426 -1.038 -3.898 1.00 0.00 H new ATOM 0 HD23 LEU A 111 78.760 -0.932 -3.281 1.00 0.00 H new ATOM 1238 N GLN A 112 76.037 -4.157 -6.158 1.00 0.00 N ATOM 1239 CA GLN A 112 74.783 -4.537 -5.431 1.00 0.00 C ATOM 1240 C GLN A 112 75.133 -5.101 -4.039 1.00 0.00 C ATOM 1241 O GLN A 112 75.847 -6.085 -3.965 1.00 0.00 O ATOM 1242 CB GLN A 112 74.142 -5.625 -6.296 1.00 0.00 C ATOM 1243 CG GLN A 112 72.733 -5.922 -5.778 1.00 0.00 C ATOM 1244 CD GLN A 112 72.099 -7.024 -6.628 1.00 0.00 C ATOM 1245 OE1 GLN A 112 72.538 -8.158 -6.601 1.00 0.00 O ATOM 1246 NE2 GLN A 112 71.076 -6.740 -7.388 1.00 0.00 N ATOM 0 H GLN A 112 76.503 -4.927 -6.639 1.00 0.00 H new ATOM 0 HA GLN A 112 74.117 -3.688 -5.279 1.00 0.00 H new ATOM 0 HB2 GLN A 112 74.098 -5.300 -7.335 1.00 0.00 H new ATOM 0 HB3 GLN A 112 74.749 -6.530 -6.270 1.00 0.00 H new ATOM 0 HG2 GLN A 112 72.776 -6.232 -4.734 1.00 0.00 H new ATOM 0 HG3 GLN A 112 72.122 -5.020 -5.818 1.00 0.00 H new ATOM 0 HE21 GLN A 112 70.707 -5.790 -7.412 1.00 0.00 H new ATOM 0 HE22 GLN A 112 70.646 -7.469 -7.958 1.00 0.00 H new ATOM 1255 N PRO A 113 74.634 -4.482 -2.973 1.00 0.00 N ATOM 1256 CA PRO A 113 74.849 -5.045 -1.610 1.00 0.00 C ATOM 1257 C PRO A 113 74.016 -6.319 -1.427 1.00 0.00 C ATOM 1258 O PRO A 113 72.876 -6.383 -1.849 1.00 0.00 O ATOM 1259 CB PRO A 113 74.368 -3.938 -0.672 1.00 0.00 C ATOM 1260 CG PRO A 113 73.410 -3.131 -1.481 1.00 0.00 C ATOM 1261 CD PRO A 113 73.852 -3.228 -2.915 1.00 0.00 C ATOM 0 HA PRO A 113 75.885 -5.325 -1.422 1.00 0.00 H new ATOM 0 HB2 PRO A 113 73.885 -4.353 0.212 1.00 0.00 H new ATOM 0 HB3 PRO A 113 75.201 -3.328 -0.323 1.00 0.00 H new ATOM 0 HG2 PRO A 113 72.394 -3.508 -1.365 1.00 0.00 H new ATOM 0 HG3 PRO A 113 73.404 -2.093 -1.149 1.00 0.00 H new ATOM 0 HD2 PRO A 113 72.999 -3.260 -3.593 1.00 0.00 H new ATOM 0 HD3 PRO A 113 74.457 -2.368 -3.204 1.00 0.00 H new ATOM 1269 N THR A 114 74.586 -7.324 -0.799 1.00 0.00 N ATOM 1270 CA THR A 114 73.842 -8.599 -0.549 1.00 0.00 C ATOM 1271 C THR A 114 74.149 -9.121 0.857 1.00 0.00 C ATOM 1272 O THR A 114 75.226 -8.896 1.381 1.00 0.00 O ATOM 1273 CB THR A 114 74.344 -9.584 -1.611 1.00 0.00 C ATOM 1274 OG1 THR A 114 75.762 -9.693 -1.532 1.00 0.00 O ATOM 1275 CG2 THR A 114 73.934 -9.099 -3.006 1.00 0.00 C ATOM 0 H THR A 114 75.543 -7.313 -0.447 1.00 0.00 H new ATOM 0 HA THR A 114 72.763 -8.460 -0.611 1.00 0.00 H new ATOM 0 HB THR A 114 73.900 -10.563 -1.431 1.00 0.00 H new ATOM 0 HG1 THR A 114 76.080 -10.324 -2.211 1.00 0.00 H new ATOM 0 HG21 THR A 114 74.294 -9.803 -3.756 1.00 0.00 H new ATOM 0 HG22 THR A 114 72.848 -9.031 -3.063 1.00 0.00 H new ATOM 0 HG23 THR A 114 74.369 -8.117 -3.192 1.00 0.00 H new ATOM 1283 N LEU A 115 73.209 -9.814 1.461 1.00 0.00 N ATOM 1284 CA LEU A 115 73.434 -10.384 2.832 1.00 0.00 C ATOM 1285 C LEU A 115 74.394 -11.587 2.752 1.00 0.00 C ATOM 1286 O LEU A 115 74.016 -12.608 2.207 1.00 0.00 O ATOM 1287 CB LEU A 115 72.056 -10.844 3.322 1.00 0.00 C ATOM 1288 CG LEU A 115 71.288 -9.648 3.885 1.00 0.00 C ATOM 1289 CD1 LEU A 115 69.795 -9.976 3.936 1.00 0.00 C ATOM 1290 CD2 LEU A 115 71.790 -9.341 5.299 1.00 0.00 C ATOM 0 H LEU A 115 72.291 -10.010 1.061 1.00 0.00 H new ATOM 0 HA LEU A 115 73.879 -9.652 3.506 1.00 0.00 H new ATOM 0 HB2 LEU A 115 71.498 -11.294 2.501 1.00 0.00 H new ATOM 0 HB3 LEU A 115 72.168 -11.611 4.089 1.00 0.00 H new ATOM 0 HG LEU A 115 71.447 -8.781 3.244 1.00 0.00 H new ATOM 0 HD11 LEU A 115 69.249 -9.123 4.338 1.00 0.00 H new ATOM 0 HD12 LEU A 115 69.436 -10.196 2.931 1.00 0.00 H new ATOM 0 HD13 LEU A 115 69.635 -10.843 4.576 1.00 0.00 H new ATOM 0 HD21 LEU A 115 71.243 -8.488 5.702 1.00 0.00 H new ATOM 0 HD22 LEU A 115 71.630 -10.209 5.938 1.00 0.00 H new ATOM 0 HD23 LEU A 115 72.854 -9.106 5.264 1.00 0.00 H new