USER MOD reduce.3.24.130724 H: found=0, std=0, add=319, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 320 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 519 THR OG1 : rot 180:sc= -1.28! USER MOD Set 1.2: A 551 GLN : amide:sc= -8.98! C(o=-10!,f=-12!) USER MOD Single : A 512 ASN : amide:sc= 0 X(o=0,f=-0.019) USER MOD Single : A 514 ASN : amide:sc= -0.908 K(o=-0.91,f=-1.7!) USER MOD Single : A 516 HIS :FLIP no HD1:sc= -0.867 F(o=-1.5,f=-0.87) USER MOD Single : A 517 TYR OH : rot 180:sc= 0 USER MOD Single : A 520 THR OG1 : rot 68:sc= 1.16 USER MOD Single : A 521 GLN :FLIP amide:sc= -0.263 F(o=-1.9,f=-0.26) USER MOD Single : A 534 TYR OH : rot 180:sc= 0 USER MOD Single : A 543 TYR OH : rot 180:sc= 0 USER MOD Single : A 548 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 549 HIS :FLIP no HD1:sc= -5.22! C(o=-6.9!,f=-5.2!) USER MOD Single : A 550 ASN : amide:sc= -0.0237 X(o=-0.024,f=-0.46) USER MOD ----------------------------------------------------------------- ATOM 66 N CYS A 511 -12.391 -2.274 -0.662 1.00 0.00 N ATOM 67 CA CYS A 511 -12.633 -2.945 0.614 1.00 0.00 C ATOM 68 C CYS A 511 -12.051 -4.357 0.631 1.00 0.00 C ATOM 69 O CYS A 511 -12.735 -5.329 0.312 1.00 0.00 O ATOM 70 CB CYS A 511 -14.135 -2.986 0.894 1.00 0.00 C ATOM 71 SG CYS A 511 -14.658 -1.945 2.295 1.00 0.00 S ATOM 0 HA CYS A 511 -12.130 -2.377 1.397 1.00 0.00 H new ATOM 0 HB2 CYS A 511 -14.670 -2.668 -0.001 1.00 0.00 H new ATOM 0 HB3 CYS A 511 -14.429 -4.017 1.091 1.00 0.00 H new ATOM 76 N ASN A 512 -10.781 -4.457 1.010 1.00 0.00 N ATOM 77 CA ASN A 512 -10.097 -5.742 1.076 1.00 0.00 C ATOM 78 C ASN A 512 -8.889 -5.655 2.008 1.00 0.00 C ATOM 79 O ASN A 512 -7.751 -5.549 1.554 1.00 0.00 O ATOM 80 CB ASN A 512 -9.660 -6.184 -0.322 1.00 0.00 C ATOM 81 CG ASN A 512 -10.074 -7.609 -0.634 1.00 0.00 C ATOM 82 OD1 ASN A 512 -9.885 -8.516 0.177 1.00 0.00 O ATOM 83 ND2 ASN A 512 -10.643 -7.813 -1.816 1.00 0.00 N ATOM 0 H ASN A 512 -10.203 -3.660 1.277 1.00 0.00 H new ATOM 0 HA ASN A 512 -10.789 -6.484 1.474 1.00 0.00 H new ATOM 0 HB2 ASN A 512 -10.092 -5.512 -1.064 1.00 0.00 H new ATOM 0 HB3 ASN A 512 -8.577 -6.097 -0.406 1.00 0.00 H new ATOM 0 HD21 ASN A 512 -10.943 -8.751 -2.083 1.00 0.00 H new ATOM 0 HD22 ASN A 512 -10.780 -7.032 -2.458 1.00 0.00 H new ATOM 90 N PRO A 513 -9.129 -5.692 3.331 1.00 0.00 N ATOM 91 CA PRO A 513 -8.066 -5.607 4.340 1.00 0.00 C ATOM 92 C PRO A 513 -7.280 -6.909 4.508 1.00 0.00 C ATOM 93 O PRO A 513 -6.616 -7.113 5.524 1.00 0.00 O ATOM 94 CB PRO A 513 -8.831 -5.280 5.623 1.00 0.00 C ATOM 95 CG PRO A 513 -10.176 -5.889 5.424 1.00 0.00 C ATOM 96 CD PRO A 513 -10.465 -5.810 3.947 1.00 0.00 C ATOM 0 HA PRO A 513 -7.312 -4.870 4.063 1.00 0.00 H new ATOM 0 HB2 PRO A 513 -8.333 -5.696 6.499 1.00 0.00 H new ATOM 0 HB3 PRO A 513 -8.902 -4.204 5.779 1.00 0.00 H new ATOM 0 HG2 PRO A 513 -10.188 -6.923 5.767 1.00 0.00 H new ATOM 0 HG3 PRO A 513 -10.933 -5.354 5.997 1.00 0.00 H new ATOM 0 HD2 PRO A 513 -10.991 -6.697 3.595 1.00 0.00 H new ATOM 0 HD3 PRO A 513 -11.093 -4.952 3.708 1.00 0.00 H new ATOM 104 N ASN A 514 -7.357 -7.788 3.512 1.00 0.00 N ATOM 105 CA ASN A 514 -6.649 -9.061 3.562 1.00 0.00 C ATOM 106 C ASN A 514 -5.319 -8.982 2.812 1.00 0.00 C ATOM 107 O ASN A 514 -4.338 -9.613 3.206 1.00 0.00 O ATOM 108 CB ASN A 514 -7.529 -10.171 2.975 1.00 0.00 C ATOM 109 CG ASN A 514 -6.793 -11.489 2.830 1.00 0.00 C ATOM 110 OD1 ASN A 514 -5.745 -11.699 3.441 1.00 0.00 O ATOM 111 ND2 ASN A 514 -7.340 -12.386 2.018 1.00 0.00 N ATOM 0 H ASN A 514 -7.902 -7.641 2.662 1.00 0.00 H new ATOM 0 HA ASN A 514 -6.431 -9.292 4.605 1.00 0.00 H new ATOM 0 HB2 ASN A 514 -8.400 -10.315 3.615 1.00 0.00 H new ATOM 0 HB3 ASN A 514 -7.899 -9.857 1.999 1.00 0.00 H new ATOM 0 HD21 ASN A 514 -6.890 -13.291 1.881 1.00 0.00 H new ATOM 0 HD22 ASN A 514 -8.210 -12.170 1.531 1.00 0.00 H new ATOM 118 N LEU A 515 -5.293 -8.208 1.731 1.00 0.00 N ATOM 119 CA LEU A 515 -4.081 -8.056 0.932 1.00 0.00 C ATOM 120 C LEU A 515 -3.243 -6.879 1.424 1.00 0.00 C ATOM 121 O LEU A 515 -3.174 -5.836 0.773 1.00 0.00 O ATOM 122 CB LEU A 515 -4.437 -7.867 -0.544 1.00 0.00 C ATOM 123 CG LEU A 515 -5.463 -6.766 -0.830 1.00 0.00 C ATOM 124 CD1 LEU A 515 -4.859 -5.685 -1.715 1.00 0.00 C ATOM 125 CD2 LEU A 515 -6.709 -7.352 -1.477 1.00 0.00 C ATOM 0 H LEU A 515 -6.094 -7.678 1.389 1.00 0.00 H new ATOM 0 HA LEU A 515 -3.490 -8.965 1.041 1.00 0.00 H new ATOM 0 HB2 LEU A 515 -3.524 -7.643 -1.096 1.00 0.00 H new ATOM 0 HB3 LEU A 515 -4.822 -8.810 -0.932 1.00 0.00 H new ATOM 0 HG LEU A 515 -5.749 -6.311 0.118 1.00 0.00 H new ATOM 0 HD11 LEU A 515 -5.604 -4.913 -1.906 1.00 0.00 H new ATOM 0 HD12 LEU A 515 -3.998 -5.243 -1.213 1.00 0.00 H new ATOM 0 HD13 LEU A 515 -4.541 -6.124 -2.661 1.00 0.00 H new ATOM 0 HD21 LEU A 515 -7.426 -6.555 -1.673 1.00 0.00 H new ATOM 0 HD22 LEU A 515 -6.438 -7.835 -2.416 1.00 0.00 H new ATOM 0 HD23 LEU A 515 -7.156 -8.086 -0.807 1.00 0.00 H new ATOM 137 N HIS A 516 -2.610 -7.055 2.579 1.00 0.00 N ATOM 138 CA HIS A 516 -1.774 -6.009 3.164 1.00 0.00 C ATOM 139 C HIS A 516 -0.390 -5.962 2.517 1.00 0.00 C ATOM 140 O HIS A 516 0.403 -5.064 2.801 1.00 0.00 O ATOM 141 CB HIS A 516 -1.636 -6.222 4.673 1.00 0.00 C ATOM 142 CG HIS A 516 -1.250 -7.619 5.049 1.00 0.00 C ATOM 143 ND1 HIS A 516 -1.909 -8.557 5.771 1.00 0.00 N flip ATOM 144 CD2 HIS A 516 -0.053 -8.195 4.679 1.00 0.00 C flip ATOM 145 CE1 HIS A 516 -1.106 -9.669 5.822 1.00 0.00 C flip ATOM 146 NE2 HIS A 516 0.007 -9.426 5.156 1.00 0.00 N flip ATOM 0 H HIS A 516 -2.659 -7.912 3.130 1.00 0.00 H new ATOM 0 HA HIS A 516 -2.265 -5.054 2.976 1.00 0.00 H new ATOM 0 HB2 HIS A 516 -0.889 -5.530 5.062 1.00 0.00 H new ATOM 0 HB3 HIS A 516 -2.582 -5.973 5.154 1.00 0.00 H new ATOM 0 HD2 HIS A 516 0.715 -7.715 4.091 1.00 0.00 H new ATOM 0 HE1 HIS A 516 -1.346 -10.594 6.326 1.00 0.00 H new ATOM 0 HE2 HIS A 516 0.782 -10.077 5.031 1.00 0.00 H new ATOM 155 N TYR A 517 -0.097 -6.934 1.659 1.00 0.00 N ATOM 156 CA TYR A 517 1.198 -6.996 0.990 1.00 0.00 C ATOM 157 C TYR A 517 1.360 -5.871 -0.031 1.00 0.00 C ATOM 158 O TYR A 517 2.476 -5.425 -0.297 1.00 0.00 O ATOM 159 CB TYR A 517 1.369 -8.350 0.298 1.00 0.00 C ATOM 160 CG TYR A 517 1.814 -9.455 1.228 1.00 0.00 C ATOM 161 CD1 TYR A 517 0.889 -10.178 1.972 1.00 0.00 C ATOM 162 CD2 TYR A 517 3.159 -9.776 1.362 1.00 0.00 C ATOM 163 CE1 TYR A 517 1.292 -11.189 2.823 1.00 0.00 C ATOM 164 CE2 TYR A 517 3.569 -10.788 2.210 1.00 0.00 C ATOM 165 CZ TYR A 517 2.632 -11.490 2.938 1.00 0.00 C ATOM 166 OH TYR A 517 3.037 -12.497 3.783 1.00 0.00 O ATOM 0 H TYR A 517 -0.737 -7.688 1.411 1.00 0.00 H new ATOM 0 HA TYR A 517 1.968 -6.874 1.751 1.00 0.00 H new ATOM 0 HB2 TYR A 517 0.423 -8.634 -0.164 1.00 0.00 H new ATOM 0 HB3 TYR A 517 2.098 -8.248 -0.506 1.00 0.00 H new ATOM 0 HD1 TYR A 517 -0.162 -9.946 1.883 1.00 0.00 H new ATOM 0 HD2 TYR A 517 3.896 -9.226 0.795 1.00 0.00 H new ATOM 0 HE1 TYR A 517 0.561 -11.741 3.395 1.00 0.00 H new ATOM 0 HE2 TYR A 517 4.618 -11.027 2.302 1.00 0.00 H new ATOM 0 HH TYR A 517 4.013 -12.582 3.747 1.00 0.00 H new ATOM 176 N TRP A 518 0.251 -5.424 -0.614 1.00 0.00 N ATOM 177 CA TRP A 518 0.294 -4.362 -1.617 1.00 0.00 C ATOM 178 C TRP A 518 -0.478 -3.116 -1.180 1.00 0.00 C ATOM 179 O TRP A 518 -0.416 -2.085 -1.845 1.00 0.00 O ATOM 180 CB TRP A 518 -0.261 -4.874 -2.947 1.00 0.00 C ATOM 181 CG TRP A 518 0.646 -5.851 -3.630 1.00 0.00 C ATOM 182 CD1 TRP A 518 1.904 -5.610 -4.102 1.00 0.00 C ATOM 183 CD2 TRP A 518 0.366 -7.226 -3.916 1.00 0.00 C ATOM 184 NE1 TRP A 518 2.424 -6.751 -4.665 1.00 0.00 N ATOM 185 CE2 TRP A 518 1.499 -7.757 -4.563 1.00 0.00 C ATOM 186 CE3 TRP A 518 -0.732 -8.060 -3.688 1.00 0.00 C ATOM 187 CZ2 TRP A 518 1.563 -9.083 -4.984 1.00 0.00 C ATOM 188 CZ3 TRP A 518 -0.666 -9.377 -4.106 1.00 0.00 C ATOM 189 CH2 TRP A 518 0.474 -9.877 -4.747 1.00 0.00 C ATOM 0 H TRP A 518 -0.684 -5.778 -0.411 1.00 0.00 H new ATOM 0 HA TRP A 518 1.339 -4.075 -1.736 1.00 0.00 H new ATOM 0 HB2 TRP A 518 -1.227 -5.347 -2.772 1.00 0.00 H new ATOM 0 HB3 TRP A 518 -0.436 -4.027 -3.610 1.00 0.00 H new ATOM 0 HD1 TRP A 518 2.416 -4.661 -4.042 1.00 0.00 H new ATOM 0 HE1 TRP A 518 3.348 -6.835 -5.089 1.00 0.00 H new ATOM 0 HE3 TRP A 518 -1.616 -7.683 -3.195 1.00 0.00 H new ATOM 0 HZ2 TRP A 518 2.441 -9.471 -5.480 1.00 0.00 H new ATOM 0 HZ3 TRP A 518 -1.508 -10.031 -3.935 1.00 0.00 H new ATOM 0 HH2 TRP A 518 0.494 -10.910 -5.061 1.00 0.00 H new ATOM 200 N THR A 519 -1.206 -3.215 -0.070 1.00 0.00 N ATOM 201 CA THR A 519 -1.990 -2.087 0.438 1.00 0.00 C ATOM 202 C THR A 519 -3.027 -1.641 -0.601 1.00 0.00 C ATOM 203 O THR A 519 -4.210 -1.956 -0.477 1.00 0.00 O ATOM 204 CB THR A 519 -1.067 -0.922 0.850 1.00 0.00 C ATOM 205 OG1 THR A 519 -0.818 -0.054 -0.240 1.00 0.00 O ATOM 206 CG2 THR A 519 0.275 -1.382 1.379 1.00 0.00 C ATOM 0 H THR A 519 -1.271 -4.062 0.495 1.00 0.00 H new ATOM 0 HA THR A 519 -2.529 -2.412 1.328 1.00 0.00 H new ATOM 0 HB THR A 519 -1.604 -0.406 1.646 1.00 0.00 H new ATOM 0 HG1 THR A 519 -0.231 0.675 0.050 1.00 0.00 H new ATOM 0 HG21 THR A 519 0.876 -0.514 1.651 1.00 0.00 H new ATOM 0 HG22 THR A 519 0.124 -2.009 2.258 1.00 0.00 H new ATOM 0 HG23 THR A 519 0.792 -1.955 0.610 1.00 0.00 H new ATOM 214 N THR A 520 -2.584 -0.926 -1.635 1.00 0.00 N ATOM 215 CA THR A 520 -3.478 -0.464 -2.693 1.00 0.00 C ATOM 216 C THR A 520 -2.722 0.478 -3.619 1.00 0.00 C ATOM 217 O THR A 520 -2.520 0.180 -4.797 1.00 0.00 O ATOM 218 CB THR A 520 -4.716 0.227 -2.103 1.00 0.00 C ATOM 219 OG1 THR A 520 -5.776 -0.698 -1.945 1.00 0.00 O ATOM 220 CG2 THR A 520 -5.232 1.370 -2.949 1.00 0.00 C ATOM 0 H THR A 520 -1.609 -0.654 -1.761 1.00 0.00 H new ATOM 0 HA THR A 520 -3.824 -1.325 -3.265 1.00 0.00 H new ATOM 0 HB THR A 520 -4.389 0.628 -1.144 1.00 0.00 H new ATOM 0 HG1 THR A 520 -5.543 -1.346 -1.248 1.00 0.00 H new ATOM 0 HG21 THR A 520 -6.107 1.810 -2.471 1.00 0.00 H new ATOM 0 HG22 THR A 520 -4.454 2.127 -3.051 1.00 0.00 H new ATOM 0 HG23 THR A 520 -5.507 0.997 -3.936 1.00 0.00 H new ATOM 228 N GLN A 521 -2.269 1.598 -3.068 1.00 0.00 N ATOM 229 CA GLN A 521 -1.493 2.556 -3.837 1.00 0.00 C ATOM 230 C GLN A 521 -0.102 1.999 -4.068 1.00 0.00 C ATOM 231 O GLN A 521 0.661 2.511 -4.888 1.00 0.00 O ATOM 232 CB GLN A 521 -1.421 3.903 -3.118 1.00 0.00 C ATOM 233 CG GLN A 521 -2.725 4.683 -3.159 1.00 0.00 C ATOM 234 CD GLN A 521 -2.508 6.168 -3.377 1.00 0.00 C ATOM 235 OE1 GLN A 521 -1.933 6.833 -2.383 1.00 0.00 O flip ATOM 236 NE2 GLN A 521 -2.854 6.709 -4.427 1.00 0.00 N flip ATOM 0 H GLN A 521 -2.426 1.862 -2.095 1.00 0.00 H new ATOM 0 HA GLN A 521 -1.981 2.721 -4.798 1.00 0.00 H new ATOM 0 HB2 GLN A 521 -1.139 3.736 -2.078 1.00 0.00 H new ATOM 0 HB3 GLN A 521 -0.632 4.505 -3.569 1.00 0.00 H new ATOM 0 HG2 GLN A 521 -3.354 4.290 -3.958 1.00 0.00 H new ATOM 0 HG3 GLN A 521 -3.265 4.532 -2.224 1.00 0.00 H new ATOM 0 HE21 GLN A 521 -3.293 6.158 -5.164 1.00 0.00 H new ATOM 0 HE22 GLN A 521 -2.702 7.709 -4.560 1.00 0.00 H new ATOM 245 N ASP A 522 0.213 0.927 -3.349 1.00 0.00 N ATOM 246 CA ASP A 522 1.495 0.279 -3.482 1.00 0.00 C ATOM 247 C ASP A 522 1.420 -0.863 -4.494 1.00 0.00 C ATOM 248 O ASP A 522 2.440 -1.416 -4.902 1.00 0.00 O ATOM 249 CB ASP A 522 1.984 -0.241 -2.130 1.00 0.00 C ATOM 250 CG ASP A 522 2.716 0.820 -1.334 1.00 0.00 C ATOM 251 OD1 ASP A 522 3.605 1.485 -1.907 1.00 0.00 O ATOM 252 OD2 ASP A 522 2.401 0.989 -0.137 1.00 0.00 O ATOM 0 H ASP A 522 -0.411 0.494 -2.668 1.00 0.00 H new ATOM 0 HA ASP A 522 2.210 1.017 -3.845 1.00 0.00 H new ATOM 0 HB2 ASP A 522 1.133 -0.602 -1.553 1.00 0.00 H new ATOM 0 HB3 ASP A 522 2.645 -1.093 -2.289 1.00 0.00 H new ATOM 257 N GLU A 523 0.197 -1.214 -4.890 1.00 0.00 N ATOM 258 CA GLU A 523 -0.028 -2.289 -5.850 1.00 0.00 C ATOM 259 C GLU A 523 0.923 -2.185 -7.042 1.00 0.00 C ATOM 260 O GLU A 523 1.246 -3.189 -7.677 1.00 0.00 O ATOM 261 CB GLU A 523 -1.482 -2.256 -6.333 1.00 0.00 C ATOM 262 CG GLU A 523 -1.778 -1.136 -7.322 1.00 0.00 C ATOM 263 CD GLU A 523 -3.195 -1.195 -7.859 1.00 0.00 C ATOM 264 OE1 GLU A 523 -4.114 -0.707 -7.167 1.00 0.00 O ATOM 265 OE2 GLU A 523 -3.386 -1.729 -8.972 1.00 0.00 O ATOM 0 H GLU A 523 -0.656 -0.765 -4.557 1.00 0.00 H new ATOM 0 HA GLU A 523 0.170 -3.237 -5.349 1.00 0.00 H new ATOM 0 HB2 GLU A 523 -1.722 -3.212 -6.799 1.00 0.00 H new ATOM 0 HB3 GLU A 523 -2.139 -2.149 -5.470 1.00 0.00 H new ATOM 0 HG2 GLU A 523 -1.617 -0.174 -6.835 1.00 0.00 H new ATOM 0 HG3 GLU A 523 -1.075 -1.194 -8.153 1.00 0.00 H new ATOM 272 N GLY A 524 1.366 -0.968 -7.341 1.00 0.00 N ATOM 273 CA GLY A 524 2.270 -0.766 -8.454 1.00 0.00 C ATOM 274 C GLY A 524 2.079 0.586 -9.109 1.00 0.00 C ATOM 275 O GLY A 524 2.099 0.697 -10.335 1.00 0.00 O ATOM 0 H GLY A 524 1.115 -0.120 -6.832 1.00 0.00 H new ATOM 0 HA2 GLY A 524 3.299 -0.857 -8.105 1.00 0.00 H new ATOM 0 HA3 GLY A 524 2.114 -1.551 -9.194 1.00 0.00 H new ATOM 279 N ALA A 525 1.883 1.615 -8.292 1.00 0.00 N ATOM 280 CA ALA A 525 1.676 2.962 -8.810 1.00 0.00 C ATOM 281 C ALA A 525 2.951 3.797 -8.748 1.00 0.00 C ATOM 282 O ALA A 525 3.447 4.262 -9.774 1.00 0.00 O ATOM 283 CB ALA A 525 0.553 3.653 -8.050 1.00 0.00 C ATOM 0 H ALA A 525 1.863 1.543 -7.275 1.00 0.00 H new ATOM 0 HA ALA A 525 1.395 2.871 -9.859 1.00 0.00 H new ATOM 0 HB1 ALA A 525 0.409 4.658 -8.447 1.00 0.00 H new ATOM 0 HB2 ALA A 525 -0.369 3.082 -8.164 1.00 0.00 H new ATOM 0 HB3 ALA A 525 0.813 3.714 -6.993 1.00 0.00 H new ATOM 289 N ALA A 526 3.479 3.982 -7.545 1.00 0.00 N ATOM 290 CA ALA A 526 4.699 4.759 -7.359 1.00 0.00 C ATOM 291 C ALA A 526 5.668 4.004 -6.473 1.00 0.00 C ATOM 292 O ALA A 526 6.375 4.586 -5.651 1.00 0.00 O ATOM 293 CB ALA A 526 4.382 6.125 -6.770 1.00 0.00 C ATOM 0 H ALA A 526 3.083 3.605 -6.684 1.00 0.00 H new ATOM 0 HA ALA A 526 5.166 4.912 -8.332 1.00 0.00 H new ATOM 0 HB1 ALA A 526 5.306 6.688 -6.639 1.00 0.00 H new ATOM 0 HB2 ALA A 526 3.719 6.667 -7.444 1.00 0.00 H new ATOM 0 HB3 ALA A 526 3.894 6.000 -5.804 1.00 0.00 H new ATOM 299 N ILE A 527 5.666 2.695 -6.642 1.00 0.00 N ATOM 300 CA ILE A 527 6.510 1.816 -5.863 1.00 0.00 C ATOM 301 C ILE A 527 7.815 1.465 -6.573 1.00 0.00 C ATOM 302 O ILE A 527 8.639 0.724 -6.039 1.00 0.00 O ATOM 303 CB ILE A 527 5.738 0.539 -5.502 1.00 0.00 C ATOM 304 CG1 ILE A 527 5.176 -0.140 -6.759 1.00 0.00 C ATOM 305 CG2 ILE A 527 4.606 0.905 -4.560 1.00 0.00 C ATOM 306 CD1 ILE A 527 6.233 -0.720 -7.672 1.00 0.00 C ATOM 0 H ILE A 527 5.079 2.214 -7.323 1.00 0.00 H new ATOM 0 HA ILE A 527 6.784 2.353 -4.955 1.00 0.00 H new ATOM 0 HB ILE A 527 6.417 -0.164 -5.019 1.00 0.00 H new ATOM 0 HG12 ILE A 527 4.496 -0.936 -6.456 1.00 0.00 H new ATOM 0 HG13 ILE A 527 4.587 0.586 -7.319 1.00 0.00 H new ATOM 0 HG21 ILE A 527 4.048 0.007 -4.295 1.00 0.00 H new ATOM 0 HG22 ILE A 527 5.016 1.357 -3.657 1.00 0.00 H new ATOM 0 HG23 ILE A 527 3.939 1.614 -5.051 1.00 0.00 H new ATOM 0 HD11 ILE A 527 5.754 -1.181 -8.536 1.00 0.00 H new ATOM 0 HD12 ILE A 527 6.900 0.074 -8.008 1.00 0.00 H new ATOM 0 HD13 ILE A 527 6.808 -1.472 -7.131 1.00 0.00 H new ATOM 318 N GLY A 528 7.996 1.989 -7.780 1.00 0.00 N ATOM 319 CA GLY A 528 9.197 1.703 -8.545 1.00 0.00 C ATOM 320 C GLY A 528 10.487 2.137 -7.864 1.00 0.00 C ATOM 321 O GLY A 528 11.573 1.808 -8.340 1.00 0.00 O ATOM 0 H GLY A 528 7.331 2.608 -8.244 1.00 0.00 H new ATOM 0 HA2 GLY A 528 9.244 0.631 -8.739 1.00 0.00 H new ATOM 0 HA3 GLY A 528 9.125 2.199 -9.513 1.00 0.00 H new ATOM 325 N LEU A 529 10.389 2.876 -6.760 1.00 0.00 N ATOM 326 CA LEU A 529 11.584 3.337 -6.058 1.00 0.00 C ATOM 327 C LEU A 529 11.915 2.444 -4.864 1.00 0.00 C ATOM 328 O LEU A 529 13.085 2.233 -4.543 1.00 0.00 O ATOM 329 CB LEU A 529 11.399 4.783 -5.595 1.00 0.00 C ATOM 330 CG LEU A 529 10.282 4.999 -4.571 1.00 0.00 C ATOM 331 CD1 LEU A 529 10.864 5.210 -3.182 1.00 0.00 C ATOM 332 CD2 LEU A 529 9.411 6.182 -4.971 1.00 0.00 C ATOM 0 H LEU A 529 9.507 3.165 -6.337 1.00 0.00 H new ATOM 0 HA LEU A 529 12.419 3.285 -6.756 1.00 0.00 H new ATOM 0 HB2 LEU A 529 12.337 5.133 -5.165 1.00 0.00 H new ATOM 0 HB3 LEU A 529 11.196 5.404 -6.467 1.00 0.00 H new ATOM 0 HG LEU A 529 9.658 4.105 -4.550 1.00 0.00 H new ATOM 0 HD11 LEU A 529 10.055 5.362 -2.468 1.00 0.00 H new ATOM 0 HD12 LEU A 529 11.443 4.333 -2.893 1.00 0.00 H new ATOM 0 HD13 LEU A 529 11.512 6.087 -3.188 1.00 0.00 H new ATOM 0 HD21 LEU A 529 8.623 6.320 -4.231 1.00 0.00 H new ATOM 0 HD22 LEU A 529 10.022 7.083 -5.022 1.00 0.00 H new ATOM 0 HD23 LEU A 529 8.964 5.991 -5.947 1.00 0.00 H new ATOM 344 N ALA A 530 10.882 1.936 -4.204 1.00 0.00 N ATOM 345 CA ALA A 530 11.064 1.079 -3.034 1.00 0.00 C ATOM 346 C ALA A 530 10.831 -0.393 -3.349 1.00 0.00 C ATOM 347 O ALA A 530 10.896 -1.239 -2.458 1.00 0.00 O ATOM 348 CB ALA A 530 10.122 1.511 -1.931 1.00 0.00 C ATOM 0 H ALA A 530 9.908 2.101 -4.457 1.00 0.00 H new ATOM 0 HA ALA A 530 12.100 1.188 -2.713 1.00 0.00 H new ATOM 0 HB1 ALA A 530 10.262 0.869 -1.061 1.00 0.00 H new ATOM 0 HB2 ALA A 530 10.333 2.545 -1.657 1.00 0.00 H new ATOM 0 HB3 ALA A 530 9.092 1.431 -2.280 1.00 0.00 H new ATOM 354 N TRP A 531 10.538 -0.699 -4.604 1.00 0.00 N ATOM 355 CA TRP A 531 10.272 -2.074 -5.009 1.00 0.00 C ATOM 356 C TRP A 531 11.528 -2.946 -4.986 1.00 0.00 C ATOM 357 O TRP A 531 11.643 -3.895 -5.762 1.00 0.00 O ATOM 358 CB TRP A 531 9.633 -2.090 -6.394 1.00 0.00 C ATOM 359 CG TRP A 531 10.578 -1.726 -7.501 1.00 0.00 C ATOM 360 CD1 TRP A 531 11.718 -0.982 -7.396 1.00 0.00 C ATOM 361 CD2 TRP A 531 10.462 -2.091 -8.880 1.00 0.00 C ATOM 362 NE1 TRP A 531 12.317 -0.860 -8.626 1.00 0.00 N ATOM 363 CE2 TRP A 531 11.565 -1.533 -9.554 1.00 0.00 C ATOM 364 CE3 TRP A 531 9.533 -2.835 -9.612 1.00 0.00 C ATOM 365 CZ2 TRP A 531 11.763 -1.697 -10.923 1.00 0.00 C ATOM 366 CZ3 TRP A 531 9.729 -2.998 -10.970 1.00 0.00 C ATOM 367 CH2 TRP A 531 10.837 -2.431 -11.613 1.00 0.00 C ATOM 0 H TRP A 531 10.478 -0.016 -5.359 1.00 0.00 H new ATOM 0 HA TRP A 531 9.581 -2.502 -4.283 1.00 0.00 H new ATOM 0 HB2 TRP A 531 9.229 -3.084 -6.586 1.00 0.00 H new ATOM 0 HB3 TRP A 531 8.792 -1.397 -6.404 1.00 0.00 H new ATOM 0 HD1 TRP A 531 12.094 -0.552 -6.479 1.00 0.00 H new ATOM 0 HE1 TRP A 531 13.180 -0.352 -8.818 1.00 0.00 H new ATOM 0 HE3 TRP A 531 8.676 -3.275 -9.124 1.00 0.00 H new ATOM 0 HZ2 TRP A 531 12.616 -1.261 -11.422 1.00 0.00 H new ATOM 0 HZ3 TRP A 531 9.017 -3.572 -11.545 1.00 0.00 H new ATOM 0 HH2 TRP A 531 10.963 -2.576 -12.676 1.00 0.00 H new ATOM 378 N ILE A 532 12.456 -2.636 -4.088 1.00 0.00 N ATOM 379 CA ILE A 532 13.682 -3.405 -3.963 1.00 0.00 C ATOM 380 C ILE A 532 14.282 -3.243 -2.568 1.00 0.00 C ATOM 381 O ILE A 532 15.223 -2.474 -2.375 1.00 0.00 O ATOM 382 CB ILE A 532 14.723 -2.985 -5.018 1.00 0.00 C ATOM 383 CG1 ILE A 532 15.005 -1.483 -4.923 1.00 0.00 C ATOM 384 CG2 ILE A 532 14.237 -3.352 -6.413 1.00 0.00 C ATOM 385 CD1 ILE A 532 16.480 -1.146 -4.909 1.00 0.00 C ATOM 0 H ILE A 532 12.380 -1.855 -3.436 1.00 0.00 H new ATOM 0 HA ILE A 532 13.423 -4.451 -4.127 1.00 0.00 H new ATOM 0 HB ILE A 532 15.652 -3.520 -4.824 1.00 0.00 H new ATOM 0 HG12 ILE A 532 14.533 -0.979 -5.766 1.00 0.00 H new ATOM 0 HG13 ILE A 532 14.542 -1.091 -4.017 1.00 0.00 H new ATOM 0 HG21 ILE A 532 14.982 -3.050 -7.149 1.00 0.00 H new ATOM 0 HG22 ILE A 532 14.084 -4.430 -6.473 1.00 0.00 H new ATOM 0 HG23 ILE A 532 13.297 -2.840 -6.617 1.00 0.00 H new ATOM 0 HD11 ILE A 532 16.606 -0.065 -4.840 1.00 0.00 H new ATOM 0 HD12 ILE A 532 16.954 -1.622 -4.050 1.00 0.00 H new ATOM 0 HD13 ILE A 532 16.945 -1.508 -5.826 1.00 0.00 H new ATOM 397 N PRO A 533 13.729 -3.966 -1.575 1.00 0.00 N ATOM 398 CA PRO A 533 14.191 -3.910 -0.183 1.00 0.00 C ATOM 399 C PRO A 533 15.711 -3.827 -0.056 1.00 0.00 C ATOM 400 O PRO A 533 16.389 -4.844 0.092 1.00 0.00 O ATOM 401 CB PRO A 533 13.681 -5.230 0.392 1.00 0.00 C ATOM 402 CG PRO A 533 12.434 -5.524 -0.372 1.00 0.00 C ATOM 403 CD PRO A 533 12.595 -4.897 -1.736 1.00 0.00 C ATOM 0 HA PRO A 533 13.827 -3.020 0.330 1.00 0.00 H new ATOM 0 HB2 PRO A 533 14.416 -6.025 0.269 1.00 0.00 H new ATOM 0 HB3 PRO A 533 13.479 -5.144 1.460 1.00 0.00 H new ATOM 0 HG2 PRO A 533 12.279 -6.599 -0.458 1.00 0.00 H new ATOM 0 HG3 PRO A 533 11.563 -5.116 0.140 1.00 0.00 H new ATOM 0 HD2 PRO A 533 12.802 -5.649 -2.498 1.00 0.00 H new ATOM 0 HD3 PRO A 533 11.690 -4.373 -2.043 1.00 0.00 H new ATOM 411 N TYR A 534 16.239 -2.607 -0.114 1.00 0.00 N ATOM 412 CA TYR A 534 17.677 -2.388 -0.005 1.00 0.00 C ATOM 413 C TYR A 534 18.075 -2.023 1.422 1.00 0.00 C ATOM 414 O TYR A 534 18.991 -2.615 1.994 1.00 0.00 O ATOM 415 CB TYR A 534 18.117 -1.283 -0.967 1.00 0.00 C ATOM 416 CG TYR A 534 19.506 -1.484 -1.529 1.00 0.00 C ATOM 417 CD1 TYR A 534 20.631 -1.287 -0.739 1.00 0.00 C ATOM 418 CD2 TYR A 534 19.693 -1.872 -2.850 1.00 0.00 C ATOM 419 CE1 TYR A 534 21.903 -1.469 -1.248 1.00 0.00 C ATOM 420 CE2 TYR A 534 20.961 -2.057 -3.368 1.00 0.00 C ATOM 421 CZ TYR A 534 22.062 -1.854 -2.564 1.00 0.00 C ATOM 422 OH TYR A 534 23.326 -2.037 -3.075 1.00 0.00 O ATOM 0 H TYR A 534 15.691 -1.755 -0.236 1.00 0.00 H new ATOM 0 HA TYR A 534 18.179 -3.319 -0.271 1.00 0.00 H new ATOM 0 HB2 TYR A 534 17.406 -1.227 -1.791 1.00 0.00 H new ATOM 0 HB3 TYR A 534 18.080 -0.325 -0.448 1.00 0.00 H new ATOM 0 HD1 TYR A 534 20.510 -0.986 0.291 1.00 0.00 H new ATOM 0 HD2 TYR A 534 18.833 -2.032 -3.483 1.00 0.00 H new ATOM 0 HE1 TYR A 534 22.767 -1.311 -0.620 1.00 0.00 H new ATOM 0 HE2 TYR A 534 21.088 -2.359 -4.397 1.00 0.00 H new ATOM 0 HH TYR A 534 23.263 -2.308 -4.015 1.00 0.00 H new ATOM 432 N PHE A 535 17.387 -1.035 1.988 1.00 0.00 N ATOM 433 CA PHE A 535 17.671 -0.575 3.344 1.00 0.00 C ATOM 434 C PHE A 535 17.546 -1.711 4.357 1.00 0.00 C ATOM 435 O PHE A 535 18.289 -1.762 5.338 1.00 0.00 O ATOM 436 CB PHE A 535 16.727 0.569 3.722 1.00 0.00 C ATOM 437 CG PHE A 535 17.437 1.858 4.025 1.00 0.00 C ATOM 438 CD1 PHE A 535 18.032 2.592 3.012 1.00 0.00 C ATOM 439 CD2 PHE A 535 17.509 2.334 5.325 1.00 0.00 C ATOM 440 CE1 PHE A 535 18.685 3.778 3.289 1.00 0.00 C ATOM 441 CE2 PHE A 535 18.161 3.519 5.608 1.00 0.00 C ATOM 442 CZ PHE A 535 18.750 4.243 4.588 1.00 0.00 C ATOM 0 H PHE A 535 16.626 -0.536 1.527 1.00 0.00 H new ATOM 0 HA PHE A 535 18.700 -0.216 3.365 1.00 0.00 H new ATOM 0 HB2 PHE A 535 16.024 0.734 2.905 1.00 0.00 H new ATOM 0 HB3 PHE A 535 16.141 0.273 4.592 1.00 0.00 H new ATOM 0 HD1 PHE A 535 17.985 2.233 1.994 1.00 0.00 H new ATOM 0 HD2 PHE A 535 17.050 1.772 6.125 1.00 0.00 H new ATOM 0 HE1 PHE A 535 19.144 4.341 2.490 1.00 0.00 H new ATOM 0 HE2 PHE A 535 18.210 3.879 6.625 1.00 0.00 H new ATOM 0 HZ PHE A 535 19.260 5.170 4.806 1.00 0.00 H new ATOM 452 N GLY A 536 16.604 -2.617 4.119 1.00 0.00 N ATOM 453 CA GLY A 536 16.406 -3.733 5.025 1.00 0.00 C ATOM 454 C GLY A 536 14.949 -4.144 5.133 1.00 0.00 C ATOM 455 O GLY A 536 14.589 -5.256 4.746 1.00 0.00 O ATOM 0 H GLY A 536 15.975 -2.599 3.316 1.00 0.00 H new ATOM 0 HA2 GLY A 536 16.995 -4.584 4.683 1.00 0.00 H new ATOM 0 HA3 GLY A 536 16.778 -3.464 6.014 1.00 0.00 H new ATOM 459 N PRO A 537 14.078 -3.261 5.651 1.00 0.00 N ATOM 460 CA PRO A 537 12.652 -3.552 5.794 1.00 0.00 C ATOM 461 C PRO A 537 12.001 -3.852 4.458 1.00 0.00 C ATOM 462 O PRO A 537 12.682 -4.063 3.455 1.00 0.00 O ATOM 463 CB PRO A 537 12.069 -2.266 6.395 1.00 0.00 C ATOM 464 CG PRO A 537 13.082 -1.214 6.109 1.00 0.00 C ATOM 465 CD PRO A 537 14.409 -1.912 6.130 1.00 0.00 C ATOM 0 HA PRO A 537 12.478 -4.434 6.411 1.00 0.00 H new ATOM 0 HB2 PRO A 537 11.107 -2.021 5.945 1.00 0.00 H new ATOM 0 HB3 PRO A 537 11.902 -2.372 7.467 1.00 0.00 H new ATOM 0 HG2 PRO A 537 12.900 -0.748 5.141 1.00 0.00 H new ATOM 0 HG3 PRO A 537 13.045 -0.421 6.856 1.00 0.00 H new ATOM 0 HD2 PRO A 537 15.135 -1.420 5.482 1.00 0.00 H new ATOM 0 HD3 PRO A 537 14.839 -1.933 7.132 1.00 0.00 H new ATOM 473 N ALA A 538 10.679 -3.863 4.449 1.00 0.00 N ATOM 474 CA ALA A 538 9.935 -4.129 3.230 1.00 0.00 C ATOM 475 C ALA A 538 10.241 -3.065 2.188 1.00 0.00 C ATOM 476 O ALA A 538 10.625 -3.376 1.062 1.00 0.00 O ATOM 477 CB ALA A 538 8.442 -4.184 3.513 1.00 0.00 C ATOM 0 H ALA A 538 10.100 -3.691 5.271 1.00 0.00 H new ATOM 0 HA ALA A 538 10.243 -5.099 2.840 1.00 0.00 H new ATOM 0 HB1 ALA A 538 7.903 -4.384 2.587 1.00 0.00 H new ATOM 0 HB2 ALA A 538 8.237 -4.978 4.231 1.00 0.00 H new ATOM 0 HB3 ALA A 538 8.114 -3.229 3.924 1.00 0.00 H new ATOM 483 N ALA A 539 10.081 -1.806 2.584 1.00 0.00 N ATOM 484 CA ALA A 539 10.349 -0.666 1.696 1.00 0.00 C ATOM 485 C ALA A 539 9.345 -0.584 0.555 1.00 0.00 C ATOM 486 O ALA A 539 8.815 0.484 0.248 1.00 0.00 O ATOM 487 CB ALA A 539 11.742 -0.776 1.117 1.00 0.00 C ATOM 0 H ALA A 539 9.766 -1.543 3.518 1.00 0.00 H new ATOM 0 HA ALA A 539 10.259 0.239 2.297 1.00 0.00 H new ATOM 0 HB1 ALA A 539 11.931 0.073 0.460 1.00 0.00 H new ATOM 0 HB2 ALA A 539 12.473 -0.779 1.926 1.00 0.00 H new ATOM 0 HB3 ALA A 539 11.827 -1.701 0.547 1.00 0.00 H new ATOM 493 N GLU A 540 9.115 -1.725 -0.074 1.00 0.00 N ATOM 494 CA GLU A 540 8.202 -1.855 -1.205 1.00 0.00 C ATOM 495 C GLU A 540 6.957 -0.976 -1.053 1.00 0.00 C ATOM 496 O GLU A 540 6.369 -0.546 -2.046 1.00 0.00 O ATOM 497 CB GLU A 540 7.813 -3.323 -1.342 1.00 0.00 C ATOM 498 CG GLU A 540 8.378 -3.997 -2.583 1.00 0.00 C ATOM 499 CD GLU A 540 7.528 -3.757 -3.816 1.00 0.00 C ATOM 500 OE1 GLU A 540 6.362 -3.336 -3.662 1.00 0.00 O ATOM 501 OE2 GLU A 540 8.029 -3.991 -4.937 1.00 0.00 O ATOM 0 H GLU A 540 9.563 -2.603 0.189 1.00 0.00 H new ATOM 0 HA GLU A 540 8.710 -1.511 -2.106 1.00 0.00 H new ATOM 0 HB2 GLU A 540 8.155 -3.863 -0.459 1.00 0.00 H new ATOM 0 HB3 GLU A 540 6.726 -3.400 -1.362 1.00 0.00 H new ATOM 0 HG2 GLU A 540 9.387 -3.628 -2.765 1.00 0.00 H new ATOM 0 HG3 GLU A 540 8.458 -5.069 -2.405 1.00 0.00 H new ATOM 508 N GLY A 541 6.565 -0.704 0.188 1.00 0.00 N ATOM 509 CA GLY A 541 5.405 0.133 0.434 1.00 0.00 C ATOM 510 C GLY A 541 5.718 1.274 1.386 1.00 0.00 C ATOM 511 O GLY A 541 5.283 2.406 1.180 1.00 0.00 O ATOM 0 H GLY A 541 7.030 -1.049 1.028 1.00 0.00 H new ATOM 0 HA2 GLY A 541 5.043 0.538 -0.511 1.00 0.00 H new ATOM 0 HA3 GLY A 541 4.601 -0.475 0.849 1.00 0.00 H new ATOM 515 N ILE A 542 6.474 0.964 2.433 1.00 0.00 N ATOM 516 CA ILE A 542 6.856 1.954 3.439 1.00 0.00 C ATOM 517 C ILE A 542 7.845 2.981 2.889 1.00 0.00 C ATOM 518 O ILE A 542 7.908 4.109 3.377 1.00 0.00 O ATOM 519 CB ILE A 542 7.483 1.285 4.680 1.00 0.00 C ATOM 520 CG1 ILE A 542 8.492 0.210 4.260 1.00 0.00 C ATOM 521 CG2 ILE A 542 6.398 0.687 5.565 1.00 0.00 C ATOM 522 CD1 ILE A 542 9.903 0.479 4.735 1.00 0.00 C ATOM 0 H ILE A 542 6.838 0.028 2.610 1.00 0.00 H new ATOM 0 HA ILE A 542 5.935 2.464 3.722 1.00 0.00 H new ATOM 0 HB ILE A 542 8.014 2.046 5.252 1.00 0.00 H new ATOM 0 HG12 ILE A 542 8.165 -0.754 4.649 1.00 0.00 H new ATOM 0 HG13 ILE A 542 8.493 0.131 3.173 1.00 0.00 H new ATOM 0 HG21 ILE A 542 6.856 0.219 6.436 1.00 0.00 H new ATOM 0 HG22 ILE A 542 5.719 1.475 5.891 1.00 0.00 H new ATOM 0 HG23 ILE A 542 5.841 -0.062 5.002 1.00 0.00 H new ATOM 0 HD11 ILE A 542 10.559 -0.324 4.400 1.00 0.00 H new ATOM 0 HD12 ILE A 542 10.251 1.427 4.324 1.00 0.00 H new ATOM 0 HD13 ILE A 542 9.917 0.528 5.824 1.00 0.00 H new ATOM 534 N TYR A 543 8.615 2.592 1.876 1.00 0.00 N ATOM 535 CA TYR A 543 9.593 3.496 1.275 1.00 0.00 C ATOM 536 C TYR A 543 9.167 3.891 -0.132 1.00 0.00 C ATOM 537 O TYR A 543 9.745 4.789 -0.741 1.00 0.00 O ATOM 538 CB TYR A 543 10.976 2.841 1.239 1.00 0.00 C ATOM 539 CG TYR A 543 11.867 3.230 2.400 1.00 0.00 C ATOM 540 CD1 TYR A 543 11.339 3.442 3.667 1.00 0.00 C ATOM 541 CD2 TYR A 543 13.237 3.385 2.226 1.00 0.00 C ATOM 542 CE1 TYR A 543 12.149 3.798 4.728 1.00 0.00 C ATOM 543 CE2 TYR A 543 14.054 3.739 3.282 1.00 0.00 C ATOM 544 CZ TYR A 543 13.506 3.945 4.531 1.00 0.00 C ATOM 545 OH TYR A 543 14.317 4.299 5.584 1.00 0.00 O ATOM 0 H TYR A 543 8.582 1.663 1.456 1.00 0.00 H new ATOM 0 HA TYR A 543 9.645 4.396 1.888 1.00 0.00 H new ATOM 0 HB2 TYR A 543 10.855 1.758 1.233 1.00 0.00 H new ATOM 0 HB3 TYR A 543 11.471 3.111 0.306 1.00 0.00 H new ATOM 0 HD1 TYR A 543 10.277 3.327 3.825 1.00 0.00 H new ATOM 0 HD2 TYR A 543 13.670 3.226 1.249 1.00 0.00 H new ATOM 0 HE1 TYR A 543 11.722 3.960 5.707 1.00 0.00 H new ATOM 0 HE2 TYR A 543 15.117 3.854 3.130 1.00 0.00 H new ATOM 0 HH TYR A 543 15.245 4.359 5.276 1.00 0.00 H new ATOM 555 N ALA A 544 8.144 3.212 -0.638 1.00 0.00 N ATOM 556 CA ALA A 544 7.622 3.479 -1.965 1.00 0.00 C ATOM 557 C ALA A 544 6.403 4.381 -1.873 1.00 0.00 C ATOM 558 O ALA A 544 6.123 5.168 -2.777 1.00 0.00 O ATOM 559 CB ALA A 544 7.262 2.167 -2.636 1.00 0.00 C ATOM 0 H ALA A 544 7.658 2.466 -0.140 1.00 0.00 H new ATOM 0 HA ALA A 544 8.381 3.987 -2.560 1.00 0.00 H new ATOM 0 HB1 ALA A 544 6.869 2.364 -3.634 1.00 0.00 H new ATOM 0 HB2 ALA A 544 8.151 1.542 -2.713 1.00 0.00 H new ATOM 0 HB3 ALA A 544 6.506 1.651 -2.044 1.00 0.00 H new ATOM 565 N GLU A 545 5.678 4.251 -0.766 1.00 0.00 N ATOM 566 CA GLU A 545 4.479 5.047 -0.544 1.00 0.00 C ATOM 567 C GLU A 545 4.612 5.923 0.699 1.00 0.00 C ATOM 568 O GLU A 545 4.073 7.029 0.750 1.00 0.00 O ATOM 569 CB GLU A 545 3.279 4.118 -0.389 1.00 0.00 C ATOM 570 CG GLU A 545 1.984 4.845 -0.080 1.00 0.00 C ATOM 571 CD GLU A 545 1.227 5.236 -1.335 1.00 0.00 C ATOM 572 OE1 GLU A 545 1.115 4.389 -2.244 1.00 0.00 O ATOM 573 OE2 GLU A 545 0.752 6.388 -1.409 1.00 0.00 O ATOM 0 H GLU A 545 5.901 3.603 -0.011 1.00 0.00 H new ATOM 0 HA GLU A 545 4.339 5.702 -1.404 1.00 0.00 H new ATOM 0 HB2 GLU A 545 3.154 3.544 -1.307 1.00 0.00 H new ATOM 0 HB3 GLU A 545 3.484 3.403 0.408 1.00 0.00 H new ATOM 0 HG2 GLU A 545 1.352 4.208 0.539 1.00 0.00 H new ATOM 0 HG3 GLU A 545 2.203 5.740 0.503 1.00 0.00 H new ATOM 580 N GLY A 546 5.337 5.419 1.693 1.00 0.00 N ATOM 581 CA GLY A 546 5.546 6.148 2.933 1.00 0.00 C ATOM 582 C GLY A 546 4.345 6.971 3.371 1.00 0.00 C ATOM 583 O GLY A 546 4.508 8.093 3.852 1.00 0.00 O ATOM 0 H GLY A 546 5.790 4.506 1.661 1.00 0.00 H new ATOM 0 HA2 GLY A 546 5.796 5.439 3.722 1.00 0.00 H new ATOM 0 HA3 GLY A 546 6.404 6.809 2.814 1.00 0.00 H new ATOM 587 N LEU A 547 3.136 6.428 3.215 1.00 0.00 N ATOM 588 CA LEU A 547 1.937 7.157 3.618 1.00 0.00 C ATOM 589 C LEU A 547 0.675 6.300 3.499 1.00 0.00 C ATOM 590 O LEU A 547 -0.002 6.042 4.494 1.00 0.00 O ATOM 591 CB LEU A 547 1.838 8.460 2.800 1.00 0.00 C ATOM 592 CG LEU A 547 0.563 8.679 1.971 1.00 0.00 C ATOM 593 CD1 LEU A 547 0.092 10.121 2.091 1.00 0.00 C ATOM 594 CD2 LEU A 547 0.815 8.322 0.513 1.00 0.00 C ATOM 0 H LEU A 547 2.964 5.503 2.820 1.00 0.00 H new ATOM 0 HA LEU A 547 2.018 7.413 4.674 1.00 0.00 H new ATOM 0 HB2 LEU A 547 1.940 9.299 3.489 1.00 0.00 H new ATOM 0 HB3 LEU A 547 2.691 8.498 2.123 1.00 0.00 H new ATOM 0 HG LEU A 547 -0.220 8.028 2.359 1.00 0.00 H new ATOM 0 HD11 LEU A 547 -0.812 10.259 1.498 1.00 0.00 H new ATOM 0 HD12 LEU A 547 -0.121 10.348 3.135 1.00 0.00 H new ATOM 0 HD13 LEU A 547 0.871 10.790 1.726 1.00 0.00 H new ATOM 0 HD21 LEU A 547 -0.096 8.482 -0.063 1.00 0.00 H new ATOM 0 HD22 LEU A 547 1.611 8.953 0.116 1.00 0.00 H new ATOM 0 HD23 LEU A 547 1.111 7.276 0.441 1.00 0.00 H new ATOM 606 N MET A 548 0.364 5.858 2.289 1.00 0.00 N ATOM 607 CA MET A 548 -0.814 5.026 2.058 1.00 0.00 C ATOM 608 C MET A 548 -0.456 3.546 2.091 1.00 0.00 C ATOM 609 O MET A 548 -1.255 2.700 1.711 1.00 0.00 O ATOM 610 CB MET A 548 -1.466 5.367 0.717 1.00 0.00 C ATOM 611 CG MET A 548 -2.782 6.119 0.852 1.00 0.00 C ATOM 612 SD MET A 548 -2.648 7.859 0.397 1.00 0.00 S ATOM 613 CE MET A 548 -4.284 8.449 0.824 1.00 0.00 C ATOM 0 H MET A 548 0.909 6.060 1.451 1.00 0.00 H new ATOM 0 HA MET A 548 -1.522 5.232 2.860 1.00 0.00 H new ATOM 0 HB2 MET A 548 -0.773 5.968 0.128 1.00 0.00 H new ATOM 0 HB3 MET A 548 -1.640 4.445 0.162 1.00 0.00 H new ATOM 0 HG2 MET A 548 -3.533 5.641 0.223 1.00 0.00 H new ATOM 0 HG3 MET A 548 -3.133 6.044 1.881 1.00 0.00 H new ATOM 0 HE1 MET A 548 -4.357 9.513 0.599 1.00 0.00 H new ATOM 0 HE2 MET A 548 -5.030 7.904 0.245 1.00 0.00 H new ATOM 0 HE3 MET A 548 -4.462 8.290 1.887 1.00 0.00 H new ATOM 623 N HIS A 549 0.744 3.232 2.549 1.00 0.00 N ATOM 624 CA HIS A 549 1.172 1.847 2.627 1.00 0.00 C ATOM 625 C HIS A 549 0.312 1.068 3.621 1.00 0.00 C ATOM 626 O HIS A 549 0.404 -0.155 3.707 1.00 0.00 O ATOM 627 CB HIS A 549 2.652 1.766 3.019 1.00 0.00 C ATOM 628 CG HIS A 549 3.089 0.402 3.467 1.00 0.00 C ATOM 629 ND1 HIS A 549 3.142 -0.775 2.799 1.00 0.00 N flip ATOM 630 CD2 HIS A 549 3.529 0.135 4.746 1.00 0.00 C flip ATOM 631 CE1 HIS A 549 3.611 -1.719 3.679 1.00 0.00 C flip ATOM 632 NE2 HIS A 549 3.837 -1.146 4.846 1.00 0.00 N flip ATOM 0 H HIS A 549 1.434 3.912 2.870 1.00 0.00 H new ATOM 0 HA HIS A 549 1.048 1.395 1.643 1.00 0.00 H new ATOM 0 HB2 HIS A 549 3.260 2.070 2.167 1.00 0.00 H new ATOM 0 HB3 HIS A 549 2.845 2.480 3.820 1.00 0.00 H new ATOM 0 HD2 HIS A 549 3.609 0.860 5.542 1.00 0.00 H new ATOM 0 HE1 HIS A 549 3.769 -2.763 3.452 1.00 0.00 H new ATOM 0 HE2 HIS A 549 4.189 -1.612 5.682 1.00 0.00 H new ATOM 641 N ASN A 550 -0.502 1.778 4.395 1.00 0.00 N ATOM 642 CA ASN A 550 -1.340 1.134 5.396 1.00 0.00 C ATOM 643 C ASN A 550 -2.749 0.836 4.888 1.00 0.00 C ATOM 644 O ASN A 550 -3.343 -0.169 5.273 1.00 0.00 O ATOM 645 CB ASN A 550 -1.416 2.006 6.647 1.00 0.00 C ATOM 646 CG ASN A 550 -0.262 1.757 7.598 1.00 0.00 C ATOM 647 OD1 ASN A 550 0.107 0.612 7.858 1.00 0.00 O ATOM 648 ND2 ASN A 550 0.314 2.831 8.124 1.00 0.00 N ATOM 0 H ASN A 550 -0.598 2.792 4.348 1.00 0.00 H new ATOM 0 HA ASN A 550 -0.876 0.176 5.631 1.00 0.00 H new ATOM 0 HB2 ASN A 550 -1.422 3.056 6.354 1.00 0.00 H new ATOM 0 HB3 ASN A 550 -2.356 1.814 7.164 1.00 0.00 H new ATOM 0 HD21 ASN A 550 1.095 2.725 8.772 1.00 0.00 H new ATOM 0 HD22 ASN A 550 -0.024 3.762 7.881 1.00 0.00 H new ATOM 655 N GLN A 551 -3.283 1.708 4.044 1.00 0.00 N ATOM 656 CA GLN A 551 -4.633 1.519 3.509 1.00 0.00 C ATOM 657 C GLN A 551 -4.726 0.238 2.681 1.00 0.00 C ATOM 658 O GLN A 551 -4.901 0.279 1.465 1.00 0.00 O ATOM 659 CB GLN A 551 -5.066 2.723 2.663 1.00 0.00 C ATOM 660 CG GLN A 551 -3.982 3.272 1.748 1.00 0.00 C ATOM 661 CD GLN A 551 -3.856 2.500 0.449 1.00 0.00 C ATOM 662 OE1 GLN A 551 -4.570 2.767 -0.517 1.00 0.00 O ATOM 663 NE2 GLN A 551 -2.943 1.536 0.421 1.00 0.00 N ATOM 0 H GLN A 551 -2.810 2.549 3.714 1.00 0.00 H new ATOM 0 HA GLN A 551 -5.309 1.431 4.359 1.00 0.00 H new ATOM 0 HB2 GLN A 551 -5.925 2.435 2.056 1.00 0.00 H new ATOM 0 HB3 GLN A 551 -5.399 3.519 3.329 1.00 0.00 H new ATOM 0 HG2 GLN A 551 -4.198 4.317 1.524 1.00 0.00 H new ATOM 0 HG3 GLN A 551 -3.026 3.249 2.272 1.00 0.00 H new ATOM 0 HE21 GLN A 551 -2.373 1.349 1.246 1.00 0.00 H new ATOM 0 HE22 GLN A 551 -2.812 0.982 -0.426 1.00 0.00 H new ATOM 672 N ASP A 552 -4.613 -0.900 3.354 1.00 0.00 N ATOM 673 CA ASP A 552 -4.682 -2.194 2.691 1.00 0.00 C ATOM 674 C ASP A 552 -6.094 -2.765 2.738 1.00 0.00 C ATOM 675 O ASP A 552 -6.284 -3.970 2.601 1.00 0.00 O ATOM 676 CB ASP A 552 -3.720 -3.175 3.356 1.00 0.00 C ATOM 677 CG ASP A 552 -3.912 -3.246 4.858 1.00 0.00 C ATOM 678 OD1 ASP A 552 -4.931 -3.817 5.300 1.00 0.00 O ATOM 679 OD2 ASP A 552 -3.043 -2.731 5.592 1.00 0.00 O ATOM 0 H ASP A 552 -4.473 -0.952 4.363 1.00 0.00 H new ATOM 0 HA ASP A 552 -4.400 -2.049 1.648 1.00 0.00 H new ATOM 0 HB2 ASP A 552 -3.863 -4.167 2.927 1.00 0.00 H new ATOM 0 HB3 ASP A 552 -2.694 -2.878 3.137 1.00 0.00 H new ATOM 684 N GLY A 553 -7.077 -1.896 2.945 1.00 0.00 N ATOM 685 CA GLY A 553 -8.456 -2.337 3.025 1.00 0.00 C ATOM 686 C GLY A 553 -9.094 -1.914 4.330 1.00 0.00 C ATOM 687 O GLY A 553 -10.294 -1.651 4.391 1.00 0.00 O ATOM 0 H GLY A 553 -6.942 -0.891 3.059 1.00 0.00 H new ATOM 0 HA2 GLY A 553 -9.021 -1.923 2.190 1.00 0.00 H new ATOM 0 HA3 GLY A 553 -8.499 -3.422 2.932 1.00 0.00 H new ATOM 691 N LEU A 554 -8.274 -1.834 5.374 1.00 0.00 N ATOM 692 CA LEU A 554 -8.737 -1.421 6.692 1.00 0.00 C ATOM 693 C LEU A 554 -9.410 -0.061 6.605 1.00 0.00 C ATOM 694 O LEU A 554 -10.539 0.127 7.056 1.00 0.00 O ATOM 695 CB LEU A 554 -7.555 -1.332 7.652 1.00 0.00 C ATOM 696 CG LEU A 554 -6.628 -2.552 7.656 1.00 0.00 C ATOM 697 CD1 LEU A 554 -5.173 -2.122 7.546 1.00 0.00 C ATOM 698 CD2 LEU A 554 -6.845 -3.383 8.913 1.00 0.00 C ATOM 0 H LEU A 554 -7.279 -2.052 5.330 1.00 0.00 H new ATOM 0 HA LEU A 554 -9.452 -2.158 7.058 1.00 0.00 H new ATOM 0 HB2 LEU A 554 -6.967 -0.449 7.399 1.00 0.00 H new ATOM 0 HB3 LEU A 554 -7.937 -1.182 8.662 1.00 0.00 H new ATOM 0 HG LEU A 554 -6.869 -3.167 6.789 1.00 0.00 H new ATOM 0 HD11 LEU A 554 -4.532 -3.003 7.551 1.00 0.00 H new ATOM 0 HD12 LEU A 554 -5.026 -1.571 6.617 1.00 0.00 H new ATOM 0 HD13 LEU A 554 -4.918 -1.483 8.391 1.00 0.00 H new ATOM 0 HD21 LEU A 554 -6.178 -4.245 8.899 1.00 0.00 H new ATOM 0 HD22 LEU A 554 -6.633 -2.775 9.792 1.00 0.00 H new ATOM 0 HD23 LEU A 554 -7.879 -3.725 8.949 1.00 0.00 H new ATOM 710 N ILE A 555 -8.690 0.880 6.015 1.00 0.00 N ATOM 711 CA ILE A 555 -9.170 2.234 5.843 1.00 0.00 C ATOM 712 C ILE A 555 -10.060 2.334 4.604 1.00 0.00 C ATOM 713 O ILE A 555 -9.807 3.126 3.697 1.00 0.00 O ATOM 714 CB ILE A 555 -7.971 3.193 5.717 1.00 0.00 C ATOM 715 CG1 ILE A 555 -7.093 3.132 6.975 1.00 0.00 C ATOM 716 CG2 ILE A 555 -8.430 4.617 5.451 1.00 0.00 C ATOM 717 CD1 ILE A 555 -7.866 2.925 8.262 1.00 0.00 C ATOM 0 H ILE A 555 -7.754 0.722 5.642 1.00 0.00 H new ATOM 0 HA ILE A 555 -9.764 2.513 6.713 1.00 0.00 H new ATOM 0 HB ILE A 555 -7.374 2.870 4.864 1.00 0.00 H new ATOM 0 HG12 ILE A 555 -6.372 2.322 6.863 1.00 0.00 H new ATOM 0 HG13 ILE A 555 -6.523 4.058 7.052 1.00 0.00 H new ATOM 0 HG21 ILE A 555 -7.561 5.270 5.367 1.00 0.00 H new ATOM 0 HG22 ILE A 555 -8.998 4.648 4.522 1.00 0.00 H new ATOM 0 HG23 ILE A 555 -9.060 4.956 6.273 1.00 0.00 H new ATOM 0 HD11 ILE A 555 -7.172 2.894 9.102 1.00 0.00 H new ATOM 0 HD12 ILE A 555 -8.568 3.747 8.401 1.00 0.00 H new ATOM 0 HD13 ILE A 555 -8.415 1.985 8.209 1.00 0.00 H new ATOM 729 N CYS A 556 -11.101 1.511 4.581 1.00 0.00 N ATOM 730 CA CYS A 556 -12.042 1.481 3.466 1.00 0.00 C ATOM 731 C CYS A 556 -13.025 2.650 3.533 1.00 0.00 C ATOM 732 O CYS A 556 -13.810 2.854 2.610 1.00 0.00 O ATOM 733 CB CYS A 556 -12.809 0.157 3.465 1.00 0.00 C ATOM 734 SG CYS A 556 -13.753 -0.161 1.938 1.00 0.00 S ATOM 0 H CYS A 556 -11.317 0.850 5.328 1.00 0.00 H new ATOM 0 HA CYS A 556 -11.471 1.573 2.542 1.00 0.00 H new ATOM 0 HB2 CYS A 556 -12.103 -0.659 3.618 1.00 0.00 H new ATOM 0 HB3 CYS A 556 -13.496 0.147 4.312 1.00 0.00 H new