USER MOD reduce.3.24.130724 H: found=0, std=0, add=454, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 454 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 THR OG1 : rot 180:sc= -2.43! USER MOD Set 1.2: A 51 GLN : amide:sc= -0.652 K(o=-3.1,f=-4.5!) USER MOD Set 2.1: A 25 THR OG1 : rot 175:sc= -1.78! USER MOD Set 2.2: A 29 TYR OH : rot -121:sc= -8.27! USER MOD Set 3.1: A 17 THR OG1 : rot 180:sc= -0.797! USER MOD Set 3.2: A 18 ASN : amide:sc= -0.0306 K(o=-0.83,f=-2.8!) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ -140:sc= -0.483 (180deg=-1.92!) USER MOD Single : A 11 HIS : no HD1:sc= -0.0481 X(o=-0.048,f=0) USER MOD Single : A 12 THR OG1 : rot 167:sc= -12.1! USER MOD Single : A 14 ASN : amide:sc= -0.74 X(o=-0.74,f=-0.55) USER MOD Single : A 15 SER OG : rot 140:sc= -0.618 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ -159:sc= 0 (180deg=-0.225) USER MOD Single : A 31 ASN : amide:sc= -1.48 K(o=-1.5,f=-3.6!) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 ASN : amide:sc= -8.92! C(o=-8.9!,f=-16!) USER MOD Single : A 40 THR OG1 : rot 180:sc= -0.783 USER MOD Single : A 46 THR OG1 : rot 180:sc= -0.0261 USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 32 N VAL A 3 7.879 -10.460 0.520 1.00 0.00 N ATOM 33 CA VAL A 3 6.420 -10.209 0.668 1.00 0.00 C ATOM 34 C VAL A 3 6.036 -10.343 2.141 1.00 0.00 C ATOM 35 O VAL A 3 5.147 -9.673 2.626 1.00 0.00 O ATOM 36 CB VAL A 3 5.631 -11.228 -0.158 1.00 0.00 C ATOM 37 CG1 VAL A 3 4.287 -10.623 -0.568 1.00 0.00 C ATOM 38 CG2 VAL A 3 6.426 -11.594 -1.413 1.00 0.00 C ATOM 0 HA VAL A 3 6.187 -9.205 0.314 1.00 0.00 H new ATOM 0 HB VAL A 3 5.460 -12.123 0.440 1.00 0.00 H new ATOM 0 HG11 VAL A 3 3.726 -11.349 -1.156 1.00 0.00 H new ATOM 0 HG12 VAL A 3 3.718 -10.361 0.324 1.00 0.00 H new ATOM 0 HG13 VAL A 3 4.458 -9.727 -1.165 1.00 0.00 H new ATOM 0 HG21 VAL A 3 5.864 -12.320 -2.001 1.00 0.00 H new ATOM 0 HG22 VAL A 3 6.597 -10.698 -2.010 1.00 0.00 H new ATOM 0 HG23 VAL A 3 7.384 -12.026 -1.124 1.00 0.00 H new ATOM 48 N GLU A 4 6.703 -11.205 2.857 1.00 0.00 N ATOM 49 CA GLU A 4 6.381 -11.384 4.300 1.00 0.00 C ATOM 50 C GLU A 4 6.553 -10.049 5.030 1.00 0.00 C ATOM 51 O GLU A 4 5.733 -9.665 5.840 1.00 0.00 O ATOM 52 CB GLU A 4 7.325 -12.423 4.907 1.00 0.00 C ATOM 53 CG GLU A 4 6.961 -12.648 6.375 1.00 0.00 C ATOM 54 CD GLU A 4 7.753 -13.835 6.922 1.00 0.00 C ATOM 55 OE1 GLU A 4 8.942 -13.900 6.658 1.00 0.00 O ATOM 56 OE2 GLU A 4 7.158 -14.660 7.596 1.00 0.00 O ATOM 0 H GLU A 4 7.458 -11.794 2.505 1.00 0.00 H new ATOM 0 HA GLU A 4 5.351 -11.725 4.404 1.00 0.00 H new ATOM 0 HB2 GLU A 4 7.253 -13.361 4.356 1.00 0.00 H new ATOM 0 HB3 GLU A 4 8.357 -12.083 4.825 1.00 0.00 H new ATOM 0 HG2 GLU A 4 7.180 -11.752 6.956 1.00 0.00 H new ATOM 0 HG3 GLU A 4 5.892 -12.836 6.471 1.00 0.00 H new ATOM 63 N SER A 5 7.614 -9.341 4.752 1.00 0.00 N ATOM 64 CA SER A 5 7.834 -8.033 5.432 1.00 0.00 C ATOM 65 C SER A 5 6.993 -6.958 4.748 1.00 0.00 C ATOM 66 O SER A 5 6.328 -6.174 5.396 1.00 0.00 O ATOM 67 CB SER A 5 9.313 -7.655 5.355 1.00 0.00 C ATOM 68 OG SER A 5 9.874 -7.682 6.661 1.00 0.00 O ATOM 0 H SER A 5 8.337 -9.611 4.085 1.00 0.00 H new ATOM 0 HA SER A 5 7.539 -8.114 6.478 1.00 0.00 H new ATOM 0 HB2 SER A 5 9.844 -8.350 4.704 1.00 0.00 H new ATOM 0 HB3 SER A 5 9.424 -6.662 4.920 1.00 0.00 H new ATOM 0 HG SER A 5 10.823 -7.442 6.614 1.00 0.00 H new ATOM 74 N CYS A 6 7.006 -6.913 3.445 1.00 0.00 N ATOM 75 CA CYS A 6 6.188 -5.886 2.744 1.00 0.00 C ATOM 76 C CYS A 6 4.757 -5.969 3.269 1.00 0.00 C ATOM 77 O CYS A 6 4.027 -4.998 3.276 1.00 0.00 O ATOM 78 CB CYS A 6 6.205 -6.146 1.237 1.00 0.00 C ATOM 79 SG CYS A 6 5.765 -4.626 0.358 1.00 0.00 S ATOM 0 H CYS A 6 7.542 -7.536 2.841 1.00 0.00 H new ATOM 0 HA CYS A 6 6.597 -4.893 2.929 1.00 0.00 H new ATOM 0 HB2 CYS A 6 7.193 -6.485 0.927 1.00 0.00 H new ATOM 0 HB3 CYS A 6 5.502 -6.940 0.986 1.00 0.00 H new ATOM 84 N LEU A 7 4.359 -7.124 3.730 1.00 0.00 N ATOM 85 CA LEU A 7 2.985 -7.274 4.279 1.00 0.00 C ATOM 86 C LEU A 7 3.041 -7.043 5.788 1.00 0.00 C ATOM 87 O LEU A 7 2.095 -6.586 6.396 1.00 0.00 O ATOM 88 CB LEU A 7 2.463 -8.677 3.983 1.00 0.00 C ATOM 89 CG LEU A 7 2.535 -8.936 2.479 1.00 0.00 C ATOM 90 CD1 LEU A 7 2.469 -10.441 2.213 1.00 0.00 C ATOM 91 CD2 LEU A 7 1.358 -8.246 1.787 1.00 0.00 C ATOM 0 H LEU A 7 4.928 -7.970 3.749 1.00 0.00 H new ATOM 0 HA LEU A 7 2.314 -6.550 3.818 1.00 0.00 H new ATOM 0 HB2 LEU A 7 3.055 -9.418 4.520 1.00 0.00 H new ATOM 0 HB3 LEU A 7 1.435 -8.776 4.332 1.00 0.00 H new ATOM 0 HG LEU A 7 3.472 -8.540 2.088 1.00 0.00 H new ATOM 0 HD11 LEU A 7 2.520 -10.623 1.140 1.00 0.00 H new ATOM 0 HD12 LEU A 7 3.307 -10.935 2.706 1.00 0.00 H new ATOM 0 HD13 LEU A 7 1.533 -10.839 2.604 1.00 0.00 H new ATOM 0 HD21 LEU A 7 1.408 -8.430 0.714 1.00 0.00 H new ATOM 0 HD22 LEU A 7 0.422 -8.643 2.180 1.00 0.00 H new ATOM 0 HD23 LEU A 7 1.404 -7.173 1.974 1.00 0.00 H new ATOM 103 N ALA A 8 4.168 -7.319 6.384 1.00 0.00 N ATOM 104 CA ALA A 8 4.324 -7.077 7.845 1.00 0.00 C ATOM 105 C ALA A 8 4.207 -5.569 8.079 1.00 0.00 C ATOM 106 O ALA A 8 4.030 -5.104 9.187 1.00 0.00 O ATOM 107 CB ALA A 8 5.698 -7.567 8.306 1.00 0.00 C ATOM 0 H ALA A 8 4.991 -7.703 5.920 1.00 0.00 H new ATOM 0 HA ALA A 8 3.559 -7.613 8.407 1.00 0.00 H new ATOM 0 HB1 ALA A 8 5.808 -7.388 9.376 1.00 0.00 H new ATOM 0 HB2 ALA A 8 5.790 -8.634 8.105 1.00 0.00 H new ATOM 0 HB3 ALA A 8 6.476 -7.028 7.766 1.00 0.00 H new ATOM 113 N LYS A 9 4.296 -4.817 7.011 1.00 0.00 N ATOM 114 CA LYS A 9 4.178 -3.337 7.077 1.00 0.00 C ATOM 115 C LYS A 9 2.975 -2.963 7.963 1.00 0.00 C ATOM 116 O LYS A 9 2.282 -3.836 8.446 1.00 0.00 O ATOM 117 CB LYS A 9 3.972 -2.864 5.631 1.00 0.00 C ATOM 118 CG LYS A 9 5.297 -2.978 4.873 1.00 0.00 C ATOM 119 CD LYS A 9 5.221 -2.164 3.582 1.00 0.00 C ATOM 120 CE LYS A 9 6.519 -1.373 3.396 1.00 0.00 C ATOM 121 NZ LYS A 9 6.783 -0.557 4.615 1.00 0.00 N ATOM 0 H LYS A 9 4.450 -5.183 6.071 1.00 0.00 H new ATOM 0 HA LYS A 9 5.061 -2.867 7.511 1.00 0.00 H new ATOM 0 HB2 LYS A 9 3.207 -3.468 5.143 1.00 0.00 H new ATOM 0 HB3 LYS A 9 3.620 -1.833 5.619 1.00 0.00 H new ATOM 0 HG2 LYS A 9 6.116 -2.616 5.495 1.00 0.00 H new ATOM 0 HG3 LYS A 9 5.508 -4.023 4.644 1.00 0.00 H new ATOM 0 HD2 LYS A 9 5.062 -2.827 2.731 1.00 0.00 H new ATOM 0 HD3 LYS A 9 4.371 -1.483 3.619 1.00 0.00 H new ATOM 0 HE2 LYS A 9 7.350 -2.055 3.215 1.00 0.00 H new ATOM 0 HE3 LYS A 9 6.441 -0.726 2.522 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 7.146 0.377 4.336 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 5.900 -0.439 5.152 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 7.488 -1.039 5.209 1.00 0.00 H new ATOM 135 N PRO A 10 2.742 -1.681 8.148 1.00 0.00 N ATOM 136 CA PRO A 10 1.617 -1.205 8.971 1.00 0.00 C ATOM 137 C PRO A 10 0.309 -1.347 8.185 1.00 0.00 C ATOM 138 O PRO A 10 -0.752 -0.962 8.638 1.00 0.00 O ATOM 139 CB PRO A 10 1.968 0.256 9.261 1.00 0.00 C ATOM 140 CG PRO A 10 2.963 0.694 8.161 1.00 0.00 C ATOM 141 CD PRO A 10 3.549 -0.597 7.554 1.00 0.00 C ATOM 0 HA PRO A 10 1.471 -1.768 9.893 1.00 0.00 H new ATOM 0 HB2 PRO A 10 1.074 0.880 9.247 1.00 0.00 H new ATOM 0 HB3 PRO A 10 2.413 0.359 10.251 1.00 0.00 H new ATOM 0 HG2 PRO A 10 2.459 1.287 7.397 1.00 0.00 H new ATOM 0 HG3 PRO A 10 3.753 1.318 8.580 1.00 0.00 H new ATOM 0 HD2 PRO A 10 3.473 -0.595 6.467 1.00 0.00 H new ATOM 0 HD3 PRO A 10 4.605 -0.708 7.799 1.00 0.00 H new ATOM 149 N HIS A 11 0.394 -1.926 7.017 1.00 0.00 N ATOM 150 CA HIS A 11 -0.800 -2.156 6.169 1.00 0.00 C ATOM 151 C HIS A 11 -1.341 -0.863 5.580 1.00 0.00 C ATOM 152 O HIS A 11 -1.002 0.234 5.976 1.00 0.00 O ATOM 153 CB HIS A 11 -1.909 -2.843 6.967 1.00 0.00 C ATOM 154 CG HIS A 11 -1.830 -4.330 6.741 1.00 0.00 C ATOM 155 ND1 HIS A 11 -2.963 -5.113 6.588 1.00 0.00 N ATOM 156 CD2 HIS A 11 -0.761 -5.192 6.629 1.00 0.00 C ATOM 157 CE1 HIS A 11 -2.558 -6.381 6.395 1.00 0.00 C ATOM 158 NE2 HIS A 11 -1.226 -6.484 6.411 1.00 0.00 N ATOM 0 H HIS A 11 1.269 -2.256 6.609 1.00 0.00 H new ATOM 0 HA HIS A 11 -0.481 -2.801 5.350 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -1.803 -2.618 8.028 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -2.884 -2.467 6.657 1.00 0.00 H new ATOM 0 HD2 HIS A 11 0.279 -4.908 6.700 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -3.228 -7.215 6.245 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -0.669 -7.330 6.289 1.00 0.00 H new ATOM 166 N THR A 12 -2.194 -1.045 4.624 1.00 0.00 N ATOM 167 CA THR A 12 -2.869 0.051 3.892 1.00 0.00 C ATOM 168 C THR A 12 -2.739 1.421 4.576 1.00 0.00 C ATOM 169 O THR A 12 -2.335 2.378 3.948 1.00 0.00 O ATOM 170 CB THR A 12 -4.333 -0.382 3.743 1.00 0.00 C ATOM 171 OG1 THR A 12 -4.860 0.026 2.500 1.00 0.00 O ATOM 172 CG2 THR A 12 -5.183 0.184 4.880 1.00 0.00 C ATOM 0 H THR A 12 -2.468 -1.973 4.300 1.00 0.00 H new ATOM 0 HA THR A 12 -2.393 0.202 2.923 1.00 0.00 H new ATOM 0 HB THR A 12 -4.361 -1.471 3.789 1.00 0.00 H new ATOM 0 HG1 THR A 12 -5.711 -0.433 2.339 1.00 0.00 H new ATOM 0 HG21 THR A 12 -6.218 -0.135 4.755 1.00 0.00 H new ATOM 0 HG22 THR A 12 -4.804 -0.181 5.834 1.00 0.00 H new ATOM 0 HG23 THR A 12 -5.135 1.273 4.863 1.00 0.00 H new ATOM 180 N GLU A 13 -3.083 1.546 5.827 1.00 0.00 N ATOM 181 CA GLU A 13 -2.976 2.888 6.473 1.00 0.00 C ATOM 182 C GLU A 13 -1.664 3.555 6.055 1.00 0.00 C ATOM 183 O GLU A 13 -0.606 3.276 6.584 1.00 0.00 O ATOM 184 CB GLU A 13 -3.022 2.751 7.994 1.00 0.00 C ATOM 185 CG GLU A 13 -2.946 4.142 8.627 1.00 0.00 C ATOM 186 CD GLU A 13 -1.802 4.181 9.643 1.00 0.00 C ATOM 187 OE1 GLU A 13 -1.282 3.125 9.963 1.00 0.00 O ATOM 188 OE2 GLU A 13 -1.466 5.267 10.085 1.00 0.00 O ATOM 0 H GLU A 13 -3.428 0.794 6.423 1.00 0.00 H new ATOM 0 HA GLU A 13 -3.817 3.503 6.151 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -3.941 2.250 8.298 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -2.193 2.135 8.341 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -2.787 4.896 7.856 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -3.890 4.382 9.117 1.00 0.00 H new ATOM 195 N ASN A 14 -1.740 4.424 5.088 1.00 0.00 N ATOM 196 CA ASN A 14 -0.526 5.121 4.586 1.00 0.00 C ATOM 197 C ASN A 14 -0.858 5.721 3.222 1.00 0.00 C ATOM 198 O ASN A 14 -2.007 5.970 2.912 1.00 0.00 O ATOM 199 CB ASN A 14 0.617 4.115 4.433 1.00 0.00 C ATOM 200 CG ASN A 14 1.726 4.443 5.435 1.00 0.00 C ATOM 201 OD1 ASN A 14 1.906 3.741 6.410 1.00 0.00 O ATOM 202 ND2 ASN A 14 2.482 5.487 5.235 1.00 0.00 N ATOM 0 H ASN A 14 -2.606 4.685 4.617 1.00 0.00 H new ATOM 0 HA ASN A 14 -0.221 5.901 5.284 1.00 0.00 H new ATOM 0 HB2 ASN A 14 0.249 3.103 4.601 1.00 0.00 H new ATOM 0 HB3 ASN A 14 1.010 4.147 3.417 1.00 0.00 H new ATOM 0 HD21 ASN A 14 3.224 5.714 5.897 1.00 0.00 H new ATOM 0 HD22 ASN A 14 2.331 6.077 4.416 1.00 0.00 H new ATOM 209 N SER A 15 0.123 5.952 2.396 1.00 0.00 N ATOM 210 CA SER A 15 -0.184 6.523 1.064 1.00 0.00 C ATOM 211 C SER A 15 1.082 6.615 0.225 1.00 0.00 C ATOM 212 O SER A 15 2.107 6.046 0.545 1.00 0.00 O ATOM 213 CB SER A 15 -0.772 7.918 1.240 1.00 0.00 C ATOM 214 OG SER A 15 0.141 8.727 1.971 1.00 0.00 O ATOM 0 H SER A 15 1.109 5.772 2.585 1.00 0.00 H new ATOM 0 HA SER A 15 -0.900 5.876 0.557 1.00 0.00 H new ATOM 0 HB2 SER A 15 -0.973 8.366 0.267 1.00 0.00 H new ATOM 0 HB3 SER A 15 -1.725 7.859 1.766 1.00 0.00 H new ATOM 0 HG SER A 15 0.157 9.629 1.589 1.00 0.00 H new ATOM 220 N PHE A 16 1.004 7.331 -0.853 1.00 0.00 N ATOM 221 CA PHE A 16 2.174 7.483 -1.744 1.00 0.00 C ATOM 222 C PHE A 16 1.756 8.371 -2.919 1.00 0.00 C ATOM 223 O PHE A 16 0.585 8.480 -3.225 1.00 0.00 O ATOM 224 CB PHE A 16 2.597 6.107 -2.253 1.00 0.00 C ATOM 225 CG PHE A 16 3.877 6.232 -3.036 1.00 0.00 C ATOM 226 CD1 PHE A 16 5.115 6.146 -2.388 1.00 0.00 C ATOM 227 CD2 PHE A 16 3.823 6.442 -4.412 1.00 0.00 C ATOM 228 CE1 PHE A 16 6.299 6.272 -3.125 1.00 0.00 C ATOM 229 CE2 PHE A 16 5.002 6.569 -5.150 1.00 0.00 C ATOM 230 CZ PHE A 16 6.243 6.484 -4.507 1.00 0.00 C ATOM 0 H PHE A 16 0.165 7.825 -1.158 1.00 0.00 H new ATOM 0 HA PHE A 16 3.012 7.934 -1.214 1.00 0.00 H new ATOM 0 HB2 PHE A 16 2.736 5.425 -1.415 1.00 0.00 H new ATOM 0 HB3 PHE A 16 1.814 5.684 -2.882 1.00 0.00 H new ATOM 0 HD1 PHE A 16 5.157 5.983 -1.321 1.00 0.00 H new ATOM 0 HD2 PHE A 16 2.867 6.507 -4.910 1.00 0.00 H new ATOM 0 HE1 PHE A 16 7.255 6.206 -2.627 1.00 0.00 H new ATOM 0 HE2 PHE A 16 4.956 6.733 -6.217 1.00 0.00 H new ATOM 0 HZ PHE A 16 7.155 6.582 -5.077 1.00 0.00 H new ATOM 240 N THR A 17 2.676 9.018 -3.577 1.00 0.00 N ATOM 241 CA THR A 17 2.267 9.895 -4.711 1.00 0.00 C ATOM 242 C THR A 17 2.703 9.285 -6.041 1.00 0.00 C ATOM 243 O THR A 17 3.289 8.229 -6.090 1.00 0.00 O ATOM 244 CB THR A 17 2.868 11.293 -4.543 1.00 0.00 C ATOM 245 OG1 THR A 17 3.194 11.822 -5.820 1.00 0.00 O ATOM 246 CG2 THR A 17 4.130 11.218 -3.683 1.00 0.00 C ATOM 0 H THR A 17 3.677 8.980 -3.385 1.00 0.00 H new ATOM 0 HA THR A 17 1.180 9.980 -4.710 1.00 0.00 H new ATOM 0 HB THR A 17 2.141 11.940 -4.053 1.00 0.00 H new ATOM 0 HG1 THR A 17 3.578 12.718 -5.715 1.00 0.00 H new ATOM 0 HG21 THR A 17 4.552 12.216 -3.568 1.00 0.00 H new ATOM 0 HG22 THR A 17 3.878 10.815 -2.702 1.00 0.00 H new ATOM 0 HG23 THR A 17 4.861 10.569 -4.165 1.00 0.00 H new ATOM 254 N ASN A 18 2.392 9.926 -7.133 1.00 0.00 N ATOM 255 CA ASN A 18 2.767 9.343 -8.448 1.00 0.00 C ATOM 256 C ASN A 18 2.113 7.964 -8.557 1.00 0.00 C ATOM 257 O ASN A 18 2.502 7.139 -9.359 1.00 0.00 O ATOM 258 CB ASN A 18 4.286 9.199 -8.533 1.00 0.00 C ATOM 259 CG ASN A 18 4.931 10.586 -8.535 1.00 0.00 C ATOM 260 OD1 ASN A 18 4.245 11.588 -8.544 1.00 0.00 O ATOM 261 ND2 ASN A 18 6.231 10.685 -8.526 1.00 0.00 N ATOM 0 H ASN A 18 1.900 10.819 -7.171 1.00 0.00 H new ATOM 0 HA ASN A 18 2.431 9.989 -9.259 1.00 0.00 H new ATOM 0 HB2 ASN A 18 4.654 8.616 -7.689 1.00 0.00 H new ATOM 0 HB3 ASN A 18 4.560 8.657 -9.438 1.00 0.00 H new ATOM 0 HD21 ASN A 18 6.672 11.605 -8.526 1.00 0.00 H new ATOM 0 HD22 ASN A 18 6.807 9.843 -8.518 1.00 0.00 H new ATOM 268 N VAL A 19 1.124 7.715 -7.740 1.00 0.00 N ATOM 269 CA VAL A 19 0.430 6.400 -7.761 1.00 0.00 C ATOM 270 C VAL A 19 0.119 5.980 -9.198 1.00 0.00 C ATOM 271 O VAL A 19 0.024 6.799 -10.091 1.00 0.00 O ATOM 272 CB VAL A 19 -0.877 6.529 -6.985 1.00 0.00 C ATOM 273 CG1 VAL A 19 -1.627 5.197 -7.012 1.00 0.00 C ATOM 274 CG2 VAL A 19 -0.566 6.917 -5.537 1.00 0.00 C ATOM 0 H VAL A 19 0.765 8.377 -7.052 1.00 0.00 H new ATOM 0 HA VAL A 19 1.074 5.646 -7.308 1.00 0.00 H new ATOM 0 HB VAL A 19 -1.500 7.297 -7.444 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -2.560 5.293 -6.457 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -1.846 4.923 -8.044 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -1.011 4.423 -6.554 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -1.497 7.011 -4.977 1.00 0.00 H new ATOM 0 HG22 VAL A 19 0.056 6.148 -5.080 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -0.036 7.869 -5.521 1.00 0.00 H new ATOM 284 N TRP A 20 -0.060 4.706 -9.418 1.00 0.00 N ATOM 285 CA TRP A 20 -0.389 4.219 -10.784 1.00 0.00 C ATOM 286 C TRP A 20 -1.547 3.219 -10.679 1.00 0.00 C ATOM 287 O TRP A 20 -2.075 2.976 -9.612 1.00 0.00 O ATOM 288 CB TRP A 20 0.863 3.566 -11.424 1.00 0.00 C ATOM 289 CG TRP A 20 0.798 2.063 -11.351 1.00 0.00 C ATOM 290 CD1 TRP A 20 0.251 1.263 -12.298 1.00 0.00 C ATOM 291 CD2 TRP A 20 1.296 1.176 -10.308 1.00 0.00 C ATOM 292 NE1 TRP A 20 0.351 -0.055 -11.887 1.00 0.00 N ATOM 293 CE2 TRP A 20 0.998 -0.160 -10.671 1.00 0.00 C ATOM 294 CE3 TRP A 20 1.962 1.398 -9.089 1.00 0.00 C ATOM 295 CZ2 TRP A 20 1.349 -1.235 -9.854 1.00 0.00 C ATOM 296 CZ3 TRP A 20 2.320 0.317 -8.266 1.00 0.00 C ATOM 297 CH2 TRP A 20 2.014 -0.997 -8.649 1.00 0.00 C ATOM 0 H TRP A 20 0.008 3.979 -8.705 1.00 0.00 H new ATOM 0 HA TRP A 20 -0.693 5.048 -11.423 1.00 0.00 H new ATOM 0 HB2 TRP A 20 0.946 3.878 -12.465 1.00 0.00 H new ATOM 0 HB3 TRP A 20 1.760 3.918 -10.914 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -0.192 1.599 -13.224 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -0.008 -0.850 -12.416 1.00 0.00 H new ATOM 0 HE3 TRP A 20 2.200 2.406 -8.784 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 1.108 -2.245 -10.151 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 2.834 0.499 -7.333 1.00 0.00 H new ATOM 0 HH2 TRP A 20 2.292 -1.824 -8.013 1.00 0.00 H new ATOM 308 N LYS A 21 -1.927 2.624 -11.770 1.00 0.00 N ATOM 309 CA LYS A 21 -3.028 1.624 -11.732 1.00 0.00 C ATOM 310 C LYS A 21 -2.621 0.434 -12.588 1.00 0.00 C ATOM 311 O LYS A 21 -1.993 0.587 -13.616 1.00 0.00 O ATOM 312 CB LYS A 21 -4.318 2.225 -12.286 1.00 0.00 C ATOM 313 CG LYS A 21 -5.370 1.118 -12.384 1.00 0.00 C ATOM 314 CD LYS A 21 -5.552 0.711 -13.847 1.00 0.00 C ATOM 315 CE LYS A 21 -6.956 1.094 -14.315 1.00 0.00 C ATOM 316 NZ LYS A 21 -6.931 2.474 -14.874 1.00 0.00 N ATOM 0 H LYS A 21 -1.522 2.787 -12.692 1.00 0.00 H new ATOM 0 HA LYS A 21 -3.204 1.317 -10.701 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -4.671 3.026 -11.637 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -4.139 2.665 -13.267 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -5.062 0.256 -11.792 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -6.318 1.465 -11.972 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -4.804 1.204 -14.468 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -5.401 -0.363 -13.958 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -7.304 0.390 -15.071 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -7.657 1.040 -13.482 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -7.885 2.737 -15.193 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -6.616 3.140 -14.140 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -6.274 2.510 -15.680 1.00 0.00 H new ATOM 330 N ASP A 22 -2.952 -0.753 -12.178 1.00 0.00 N ATOM 331 CA ASP A 22 -2.553 -1.924 -12.977 1.00 0.00 C ATOM 332 C ASP A 22 -3.795 -2.632 -13.504 1.00 0.00 C ATOM 333 O ASP A 22 -4.618 -3.115 -12.746 1.00 0.00 O ATOM 334 CB ASP A 22 -1.736 -2.915 -12.123 1.00 0.00 C ATOM 335 CG ASP A 22 -1.373 -2.329 -10.745 1.00 0.00 C ATOM 336 OD1 ASP A 22 -1.365 -1.120 -10.599 1.00 0.00 O ATOM 337 OD2 ASP A 22 -1.093 -3.112 -9.854 1.00 0.00 O ATOM 0 H ASP A 22 -3.479 -0.957 -11.329 1.00 0.00 H new ATOM 0 HA ASP A 22 -1.937 -1.579 -13.807 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -2.308 -3.833 -11.987 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -0.823 -3.184 -12.654 1.00 0.00 H new ATOM 342 N ASP A 23 -3.917 -2.731 -14.799 1.00 0.00 N ATOM 343 CA ASP A 23 -5.072 -3.456 -15.381 1.00 0.00 C ATOM 344 C ASP A 23 -4.754 -4.948 -15.265 1.00 0.00 C ATOM 345 O ASP A 23 -5.599 -5.803 -15.447 1.00 0.00 O ATOM 346 CB ASP A 23 -5.245 -3.073 -16.854 1.00 0.00 C ATOM 347 CG ASP A 23 -6.538 -3.688 -17.394 1.00 0.00 C ATOM 348 OD1 ASP A 23 -6.669 -4.900 -17.322 1.00 0.00 O ATOM 349 OD2 ASP A 23 -7.374 -2.938 -17.870 1.00 0.00 O ATOM 0 H ASP A 23 -3.264 -2.339 -15.477 1.00 0.00 H new ATOM 0 HA ASP A 23 -5.996 -3.206 -14.859 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -5.275 -1.988 -16.957 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -4.392 -3.425 -17.435 1.00 0.00 H new ATOM 354 N LYS A 24 -3.520 -5.249 -14.941 1.00 0.00 N ATOM 355 CA LYS A 24 -3.083 -6.656 -14.779 1.00 0.00 C ATOM 356 C LYS A 24 -3.352 -7.077 -13.339 1.00 0.00 C ATOM 357 O LYS A 24 -4.120 -7.980 -13.074 1.00 0.00 O ATOM 358 CB LYS A 24 -1.586 -6.721 -15.058 1.00 0.00 C ATOM 359 CG LYS A 24 -1.347 -6.601 -16.566 1.00 0.00 C ATOM 360 CD LYS A 24 -0.015 -7.258 -16.931 1.00 0.00 C ATOM 361 CE LYS A 24 -0.280 -8.533 -17.735 1.00 0.00 C ATOM 362 NZ LYS A 24 -1.069 -9.487 -16.908 1.00 0.00 N ATOM 0 H LYS A 24 -2.787 -4.558 -14.780 1.00 0.00 H new ATOM 0 HA LYS A 24 -3.618 -7.316 -15.462 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -1.071 -5.918 -14.531 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -1.176 -7.660 -14.687 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -2.161 -7.078 -17.112 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -1.338 -5.551 -16.860 1.00 0.00 H new ATOM 0 HD2 LYS A 24 0.596 -6.568 -17.513 1.00 0.00 H new ATOM 0 HD3 LYS A 24 0.546 -7.495 -16.027 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -0.823 -8.293 -18.649 1.00 0.00 H new ATOM 0 HE3 LYS A 24 0.663 -8.989 -18.035 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -0.951 -10.450 -17.282 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -0.733 -9.454 -15.924 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -2.075 -9.224 -16.939 1.00 0.00 H new ATOM 376 N THR A 25 -2.741 -6.402 -12.401 1.00 0.00 N ATOM 377 CA THR A 25 -2.985 -6.737 -10.972 1.00 0.00 C ATOM 378 C THR A 25 -4.466 -6.534 -10.713 1.00 0.00 C ATOM 379 O THR A 25 -5.086 -7.253 -9.958 1.00 0.00 O ATOM 380 CB THR A 25 -2.189 -5.803 -10.059 1.00 0.00 C ATOM 381 OG1 THR A 25 -2.877 -4.567 -9.951 1.00 0.00 O ATOM 382 CG2 THR A 25 -0.793 -5.564 -10.633 1.00 0.00 C ATOM 0 H THR A 25 -2.087 -5.637 -12.564 1.00 0.00 H new ATOM 0 HA THR A 25 -2.676 -7.762 -10.768 1.00 0.00 H new ATOM 0 HB THR A 25 -2.088 -6.261 -9.075 1.00 0.00 H new ATOM 0 HG1 THR A 25 -2.413 -3.989 -9.309 1.00 0.00 H new ATOM 0 HG21 THR A 25 -0.237 -4.898 -9.973 1.00 0.00 H new ATOM 0 HG22 THR A 25 -0.266 -6.515 -10.716 1.00 0.00 H new ATOM 0 HG23 THR A 25 -0.878 -5.109 -11.620 1.00 0.00 H new ATOM 390 N LEU A 26 -5.030 -5.551 -11.364 1.00 0.00 N ATOM 391 CA LEU A 26 -6.485 -5.266 -11.211 1.00 0.00 C ATOM 392 C LEU A 26 -6.744 -4.461 -9.935 1.00 0.00 C ATOM 393 O LEU A 26 -7.403 -4.927 -9.026 1.00 0.00 O ATOM 394 CB LEU A 26 -7.251 -6.590 -11.148 1.00 0.00 C ATOM 395 CG LEU A 26 -8.309 -6.626 -12.252 1.00 0.00 C ATOM 396 CD1 LEU A 26 -9.061 -7.955 -12.196 1.00 0.00 C ATOM 397 CD2 LEU A 26 -9.294 -5.473 -12.054 1.00 0.00 C ATOM 0 H LEU A 26 -4.537 -4.927 -12.003 1.00 0.00 H new ATOM 0 HA LEU A 26 -6.824 -4.680 -12.065 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -6.561 -7.426 -11.264 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -7.725 -6.701 -10.173 1.00 0.00 H new ATOM 0 HG LEU A 26 -7.823 -6.525 -13.223 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -9.815 -7.980 -12.983 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -8.359 -8.777 -12.340 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -9.546 -8.058 -11.225 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -10.048 -5.499 -12.841 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -9.780 -5.572 -11.083 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -8.758 -4.525 -12.097 1.00 0.00 H new ATOM 409 N ASP A 27 -6.244 -3.253 -9.859 1.00 0.00 N ATOM 410 CA ASP A 27 -6.483 -2.432 -8.631 1.00 0.00 C ATOM 411 C ASP A 27 -5.547 -1.221 -8.609 1.00 0.00 C ATOM 412 O ASP A 27 -4.668 -1.091 -9.439 1.00 0.00 O ATOM 413 CB ASP A 27 -6.209 -3.294 -7.401 1.00 0.00 C ATOM 414 CG ASP A 27 -7.470 -3.372 -6.538 1.00 0.00 C ATOM 415 OD1 ASP A 27 -8.551 -3.316 -7.099 1.00 0.00 O ATOM 416 OD2 ASP A 27 -7.332 -3.488 -5.332 1.00 0.00 O ATOM 0 H ASP A 27 -5.687 -2.803 -10.585 1.00 0.00 H new ATOM 0 HA ASP A 27 -7.515 -2.082 -8.630 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -5.903 -4.294 -7.706 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -5.387 -2.871 -6.824 1.00 0.00 H new ATOM 421 N ARG A 28 -5.708 -0.342 -7.650 1.00 0.00 N ATOM 422 CA ARG A 28 -4.800 0.838 -7.576 1.00 0.00 C ATOM 423 C ARG A 28 -3.552 0.421 -6.799 1.00 0.00 C ATOM 424 O ARG A 28 -3.601 -0.474 -5.979 1.00 0.00 O ATOM 425 CB ARG A 28 -5.500 1.993 -6.853 1.00 0.00 C ATOM 426 CG ARG A 28 -4.799 3.309 -7.201 1.00 0.00 C ATOM 427 CD ARG A 28 -5.786 4.252 -7.893 1.00 0.00 C ATOM 428 NE ARG A 28 -7.003 4.403 -7.047 1.00 0.00 N ATOM 429 CZ ARG A 28 -7.851 5.364 -7.292 1.00 0.00 C ATOM 430 NH1 ARG A 28 -7.416 6.544 -7.640 1.00 0.00 N ATOM 431 NH2 ARG A 28 -9.132 5.143 -7.192 1.00 0.00 N ATOM 0 H ARG A 28 -6.422 -0.392 -6.923 1.00 0.00 H new ATOM 0 HA ARG A 28 -4.532 1.172 -8.578 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -6.549 2.038 -7.146 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -5.477 1.830 -5.776 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -4.409 3.775 -6.296 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -3.947 3.117 -7.853 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -5.322 5.224 -8.058 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -6.057 3.857 -8.872 1.00 0.00 H new ATOM 0 HE ARG A 28 -7.173 3.756 -6.277 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -6.414 6.715 -7.720 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -8.078 7.296 -7.832 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -9.471 4.219 -6.922 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -9.796 5.894 -7.383 1.00 0.00 H new ATOM 445 N TYR A 29 -2.429 1.034 -7.049 1.00 0.00 N ATOM 446 CA TYR A 29 -1.207 0.618 -6.309 1.00 0.00 C ATOM 447 C TYR A 29 -0.203 1.764 -6.220 1.00 0.00 C ATOM 448 O TYR A 29 -0.141 2.627 -7.073 1.00 0.00 O ATOM 449 CB TYR A 29 -0.564 -0.562 -7.036 1.00 0.00 C ATOM 450 CG TYR A 29 -1.512 -1.729 -7.001 1.00 0.00 C ATOM 451 CD1 TYR A 29 -2.478 -1.871 -8.003 1.00 0.00 C ATOM 452 CD2 TYR A 29 -1.437 -2.662 -5.963 1.00 0.00 C ATOM 453 CE1 TYR A 29 -3.367 -2.949 -7.965 1.00 0.00 C ATOM 454 CE2 TYR A 29 -2.326 -3.737 -5.925 1.00 0.00 C ATOM 455 CZ TYR A 29 -3.291 -3.879 -6.923 1.00 0.00 C ATOM 456 OH TYR A 29 -4.170 -4.934 -6.876 1.00 0.00 O ATOM 0 H TYR A 29 -2.305 1.791 -7.721 1.00 0.00 H new ATOM 0 HA TYR A 29 -1.492 0.332 -5.296 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -0.337 -0.291 -8.067 1.00 0.00 H new ATOM 0 HB3 TYR A 29 0.380 -0.829 -6.561 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -2.537 -1.149 -8.804 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -0.691 -2.551 -5.190 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -4.111 -3.064 -8.739 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -2.267 -4.459 -5.124 1.00 0.00 H new ATOM 0 HH TYR A 29 -4.675 -4.902 -6.037 1.00 0.00 H new ATOM 466 N ALA A 30 0.593 1.763 -5.187 1.00 0.00 N ATOM 467 CA ALA A 30 1.614 2.831 -5.017 1.00 0.00 C ATOM 468 C ALA A 30 2.989 2.178 -4.869 1.00 0.00 C ATOM 469 O ALA A 30 3.260 1.495 -3.899 1.00 0.00 O ATOM 470 CB ALA A 30 1.291 3.644 -3.764 1.00 0.00 C ATOM 0 H ALA A 30 0.579 1.061 -4.447 1.00 0.00 H new ATOM 0 HA ALA A 30 1.613 3.493 -5.883 1.00 0.00 H new ATOM 0 HB1 ALA A 30 2.038 4.428 -3.636 1.00 0.00 H new ATOM 0 HB2 ALA A 30 0.305 4.096 -3.868 1.00 0.00 H new ATOM 0 HB3 ALA A 30 1.300 2.989 -2.893 1.00 0.00 H new ATOM 476 N ASN A 31 3.853 2.364 -5.829 1.00 0.00 N ATOM 477 CA ASN A 31 5.204 1.738 -5.751 1.00 0.00 C ATOM 478 C ASN A 31 6.029 2.397 -4.647 1.00 0.00 C ATOM 479 O ASN A 31 6.536 3.490 -4.806 1.00 0.00 O ATOM 480 CB ASN A 31 5.926 1.911 -7.089 1.00 0.00 C ATOM 481 CG ASN A 31 6.968 0.802 -7.247 1.00 0.00 C ATOM 482 OD1 ASN A 31 7.634 0.439 -6.298 1.00 0.00 O ATOM 483 ND2 ASN A 31 7.135 0.244 -8.414 1.00 0.00 N ATOM 0 H ASN A 31 3.682 2.923 -6.665 1.00 0.00 H new ATOM 0 HA ASN A 31 5.088 0.678 -5.527 1.00 0.00 H new ATOM 0 HB2 ASN A 31 5.210 1.873 -7.910 1.00 0.00 H new ATOM 0 HB3 ASN A 31 6.408 2.888 -7.132 1.00 0.00 H new ATOM 0 HD21 ASN A 31 7.825 -0.498 -8.530 1.00 0.00 H new ATOM 0 HD22 ASN A 31 6.575 0.549 -9.210 1.00 0.00 H new ATOM 490 N TYR A 32 6.182 1.733 -3.536 1.00 0.00 N ATOM 491 CA TYR A 32 6.988 2.313 -2.431 1.00 0.00 C ATOM 492 C TYR A 32 8.432 1.823 -2.557 1.00 0.00 C ATOM 493 O TYR A 32 9.013 1.335 -1.608 1.00 0.00 O ATOM 494 CB TYR A 32 6.414 1.871 -1.085 1.00 0.00 C ATOM 495 CG TYR A 32 6.559 2.997 -0.093 1.00 0.00 C ATOM 496 CD1 TYR A 32 7.770 3.693 -0.002 1.00 0.00 C ATOM 497 CD2 TYR A 32 5.485 3.348 0.733 1.00 0.00 C ATOM 498 CE1 TYR A 32 7.908 4.741 0.916 1.00 0.00 C ATOM 499 CE2 TYR A 32 5.623 4.396 1.652 1.00 0.00 C ATOM 500 CZ TYR A 32 6.835 5.092 1.742 1.00 0.00 C ATOM 501 OH TYR A 32 6.970 6.126 2.647 1.00 0.00 O ATOM 0 H TYR A 32 5.783 0.814 -3.347 1.00 0.00 H new ATOM 0 HA TYR A 32 6.960 3.401 -2.490 1.00 0.00 H new ATOM 0 HB2 TYR A 32 5.364 1.600 -1.195 1.00 0.00 H new ATOM 0 HB3 TYR A 32 6.937 0.984 -0.726 1.00 0.00 H new ATOM 0 HD1 TYR A 32 8.598 3.422 -0.640 1.00 0.00 H new ATOM 0 HD2 TYR A 32 4.551 2.811 0.662 1.00 0.00 H new ATOM 0 HE1 TYR A 32 8.842 5.278 0.986 1.00 0.00 H new ATOM 0 HE2 TYR A 32 4.795 4.667 2.291 1.00 0.00 H new ATOM 0 HH TYR A 32 6.131 6.240 3.141 1.00 0.00 H new ATOM 511 N GLU A 33 9.003 1.953 -3.729 1.00 0.00 N ATOM 512 CA GLU A 33 10.412 1.506 -3.956 1.00 0.00 C ATOM 513 C GLU A 33 10.725 0.273 -3.105 1.00 0.00 C ATOM 514 O GLU A 33 11.103 0.381 -1.955 1.00 0.00 O ATOM 515 CB GLU A 33 11.371 2.638 -3.581 1.00 0.00 C ATOM 516 CG GLU A 33 12.800 2.232 -3.941 1.00 0.00 C ATOM 517 CD GLU A 33 13.609 3.478 -4.304 1.00 0.00 C ATOM 518 OE1 GLU A 33 14.201 4.058 -3.408 1.00 0.00 O ATOM 519 OE2 GLU A 33 13.624 3.831 -5.471 1.00 0.00 O ATOM 0 H GLU A 33 8.547 2.355 -4.548 1.00 0.00 H new ATOM 0 HA GLU A 33 10.534 1.249 -5.008 1.00 0.00 H new ATOM 0 HB2 GLU A 33 11.097 3.552 -4.108 1.00 0.00 H new ATOM 0 HB3 GLU A 33 11.300 2.852 -2.515 1.00 0.00 H new ATOM 0 HG2 GLU A 33 13.265 1.716 -3.101 1.00 0.00 H new ATOM 0 HG3 GLU A 33 12.791 1.535 -4.779 1.00 0.00 H new ATOM 526 N GLY A 34 10.575 -0.898 -3.658 1.00 0.00 N ATOM 527 CA GLY A 34 10.866 -2.131 -2.874 1.00 0.00 C ATOM 528 C GLY A 34 9.553 -2.742 -2.382 1.00 0.00 C ATOM 529 O GLY A 34 9.406 -3.945 -2.309 1.00 0.00 O ATOM 0 H GLY A 34 10.264 -1.055 -4.617 1.00 0.00 H new ATOM 0 HA2 GLY A 34 11.405 -2.849 -3.492 1.00 0.00 H new ATOM 0 HA3 GLY A 34 11.509 -1.893 -2.027 1.00 0.00 H new ATOM 533 N CYS A 35 8.595 -1.921 -2.048 1.00 0.00 N ATOM 534 CA CYS A 35 7.291 -2.458 -1.565 1.00 0.00 C ATOM 535 C CYS A 35 6.179 -2.026 -2.524 1.00 0.00 C ATOM 536 O CYS A 35 6.364 -1.154 -3.347 1.00 0.00 O ATOM 537 CB CYS A 35 6.995 -1.909 -0.166 1.00 0.00 C ATOM 538 SG CYS A 35 7.079 -3.254 1.045 1.00 0.00 S ATOM 0 H CYS A 35 8.658 -0.904 -2.088 1.00 0.00 H new ATOM 0 HA CYS A 35 7.340 -3.546 -1.525 1.00 0.00 H new ATOM 0 HB2 CYS A 35 7.714 -1.130 0.090 1.00 0.00 H new ATOM 0 HB3 CYS A 35 6.007 -1.449 -0.146 1.00 0.00 H new ATOM 543 N LEU A 36 5.025 -2.625 -2.422 1.00 0.00 N ATOM 544 CA LEU A 36 3.903 -2.243 -3.320 1.00 0.00 C ATOM 545 C LEU A 36 2.594 -2.274 -2.540 1.00 0.00 C ATOM 546 O LEU A 36 2.170 -3.311 -2.058 1.00 0.00 O ATOM 547 CB LEU A 36 3.810 -3.220 -4.489 1.00 0.00 C ATOM 548 CG LEU A 36 3.061 -2.558 -5.642 1.00 0.00 C ATOM 549 CD1 LEU A 36 1.615 -2.297 -5.229 1.00 0.00 C ATOM 550 CD2 LEU A 36 3.735 -1.232 -6.000 1.00 0.00 C ATOM 0 H LEU A 36 4.812 -3.365 -1.753 1.00 0.00 H new ATOM 0 HA LEU A 36 4.084 -1.239 -3.703 1.00 0.00 H new ATOM 0 HB2 LEU A 36 4.809 -3.516 -4.811 1.00 0.00 H new ATOM 0 HB3 LEU A 36 3.293 -4.128 -4.179 1.00 0.00 H new ATOM 0 HG LEU A 36 3.079 -3.219 -6.509 1.00 0.00 H new ATOM 0 HD11 LEU A 36 1.081 -1.824 -6.053 1.00 0.00 H new ATOM 0 HD12 LEU A 36 1.132 -3.241 -4.978 1.00 0.00 H new ATOM 0 HD13 LEU A 36 1.598 -1.639 -4.360 1.00 0.00 H new ATOM 0 HD21 LEU A 36 3.198 -0.762 -6.824 1.00 0.00 H new ATOM 0 HD22 LEU A 36 3.721 -0.571 -5.133 1.00 0.00 H new ATOM 0 HD23 LEU A 36 4.767 -1.417 -6.298 1.00 0.00 H new ATOM 562 N TRP A 37 1.948 -1.147 -2.422 1.00 0.00 N ATOM 563 CA TRP A 37 0.661 -1.093 -1.681 1.00 0.00 C ATOM 564 C TRP A 37 -0.494 -1.104 -2.689 1.00 0.00 C ATOM 565 O TRP A 37 -0.283 -0.984 -3.879 1.00 0.00 O ATOM 566 CB TRP A 37 0.606 0.189 -0.847 1.00 0.00 C ATOM 567 CG TRP A 37 1.845 0.323 -0.013 1.00 0.00 C ATOM 568 CD1 TRP A 37 3.111 0.368 -0.492 1.00 0.00 C ATOM 569 CD2 TRP A 37 1.952 0.441 1.437 1.00 0.00 C ATOM 570 NE1 TRP A 37 3.985 0.503 0.571 1.00 0.00 N ATOM 571 CE2 TRP A 37 3.319 0.553 1.780 1.00 0.00 C ATOM 572 CE3 TRP A 37 1.003 0.461 2.480 1.00 0.00 C ATOM 573 CZ2 TRP A 37 3.732 0.679 3.107 1.00 0.00 C ATOM 574 CZ3 TRP A 37 1.415 0.587 3.814 1.00 0.00 C ATOM 575 CH2 TRP A 37 2.778 0.695 4.128 1.00 0.00 C ATOM 0 H TRP A 37 2.260 -0.257 -2.810 1.00 0.00 H new ATOM 0 HA TRP A 37 0.578 -1.954 -1.018 1.00 0.00 H new ATOM 0 HB2 TRP A 37 0.506 1.054 -1.503 1.00 0.00 H new ATOM 0 HB3 TRP A 37 -0.274 0.174 -0.203 1.00 0.00 H new ATOM 0 HD1 TRP A 37 3.392 0.308 -1.533 1.00 0.00 H new ATOM 0 HE1 TRP A 37 4.999 0.559 0.474 1.00 0.00 H new ATOM 0 HE3 TRP A 37 -0.049 0.379 2.249 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 4.782 0.764 3.343 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 0.679 0.601 4.604 1.00 0.00 H new ATOM 0 HH2 TRP A 37 3.090 0.790 5.158 1.00 0.00 H new ATOM 586 N ASN A 38 -1.714 -1.249 -2.236 1.00 0.00 N ATOM 587 CA ASN A 38 -2.856 -1.269 -3.199 1.00 0.00 C ATOM 588 C ASN A 38 -4.057 -0.516 -2.631 1.00 0.00 C ATOM 589 O ASN A 38 -4.519 -0.785 -1.533 1.00 0.00 O ATOM 590 CB ASN A 38 -3.263 -2.718 -3.492 1.00 0.00 C ATOM 591 CG ASN A 38 -4.076 -3.282 -2.322 1.00 0.00 C ATOM 592 OD1 ASN A 38 -3.556 -4.001 -1.493 1.00 0.00 O ATOM 593 ND2 ASN A 38 -5.343 -2.984 -2.220 1.00 0.00 N ATOM 0 H ASN A 38 -1.967 -1.353 -1.253 1.00 0.00 H new ATOM 0 HA ASN A 38 -2.536 -0.780 -4.119 1.00 0.00 H new ATOM 0 HB2 ASN A 38 -3.852 -2.761 -4.408 1.00 0.00 H new ATOM 0 HB3 ASN A 38 -2.374 -3.328 -3.655 1.00 0.00 H new ATOM 0 HD21 ASN A 38 -5.893 -3.355 -1.445 1.00 0.00 H new ATOM 0 HD22 ASN A 38 -5.782 -2.380 -2.915 1.00 0.00 H new ATOM 600 N ALA A 39 -4.578 0.410 -3.390 1.00 0.00 N ATOM 601 CA ALA A 39 -5.761 1.186 -2.938 1.00 0.00 C ATOM 602 C ALA A 39 -7.022 0.574 -3.551 1.00 0.00 C ATOM 603 O ALA A 39 -7.020 0.116 -4.683 1.00 0.00 O ATOM 604 CB ALA A 39 -5.625 2.638 -3.401 1.00 0.00 C ATOM 0 H ALA A 39 -4.228 0.662 -4.314 1.00 0.00 H new ATOM 0 HA ALA A 39 -5.827 1.157 -1.850 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -6.493 3.208 -3.070 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -4.721 3.073 -2.975 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -5.564 2.669 -4.489 1.00 0.00 H new ATOM 610 N THR A 40 -8.098 0.561 -2.810 1.00 0.00 N ATOM 611 CA THR A 40 -9.364 -0.020 -3.337 1.00 0.00 C ATOM 612 C THR A 40 -10.082 1.024 -4.192 1.00 0.00 C ATOM 613 O THR A 40 -10.432 0.774 -5.330 1.00 0.00 O ATOM 614 CB THR A 40 -10.264 -0.429 -2.166 1.00 0.00 C ATOM 615 OG1 THR A 40 -11.098 0.667 -1.807 1.00 0.00 O ATOM 616 CG2 THR A 40 -9.401 -0.839 -0.968 1.00 0.00 C ATOM 0 H THR A 40 -8.153 0.929 -1.860 1.00 0.00 H new ATOM 0 HA THR A 40 -9.139 -0.897 -3.944 1.00 0.00 H new ATOM 0 HB THR A 40 -10.884 -1.275 -2.463 1.00 0.00 H new ATOM 0 HG1 THR A 40 -11.676 0.407 -1.059 1.00 0.00 H new ATOM 0 HG21 THR A 40 -10.045 -1.129 -0.138 1.00 0.00 H new ATOM 0 HG22 THR A 40 -8.768 -1.681 -1.247 1.00 0.00 H new ATOM 0 HG23 THR A 40 -8.776 0.001 -0.666 1.00 0.00 H new ATOM 624 N GLY A 41 -10.305 2.195 -3.658 1.00 0.00 N ATOM 625 CA GLY A 41 -11.000 3.251 -4.446 1.00 0.00 C ATOM 626 C GLY A 41 -11.096 4.534 -3.617 1.00 0.00 C ATOM 627 O GLY A 41 -10.577 5.567 -3.992 1.00 0.00 O ATOM 0 H GLY A 41 -10.036 2.465 -2.712 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -10.457 3.444 -5.371 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -11.997 2.912 -4.726 1.00 0.00 H new ATOM 631 N VAL A 42 -11.764 4.479 -2.497 1.00 0.00 N ATOM 632 CA VAL A 42 -11.903 5.695 -1.646 1.00 0.00 C ATOM 633 C VAL A 42 -10.519 6.184 -1.206 1.00 0.00 C ATOM 634 O VAL A 42 -10.026 5.823 -0.157 1.00 0.00 O ATOM 635 CB VAL A 42 -12.745 5.357 -0.413 1.00 0.00 C ATOM 636 CG1 VAL A 42 -12.017 4.314 0.439 1.00 0.00 C ATOM 637 CG2 VAL A 42 -12.968 6.625 0.415 1.00 0.00 C ATOM 0 H VAL A 42 -12.221 3.642 -2.134 1.00 0.00 H new ATOM 0 HA VAL A 42 -12.393 6.482 -2.219 1.00 0.00 H new ATOM 0 HB VAL A 42 -13.707 4.955 -0.732 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -12.619 4.076 1.316 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -11.859 3.410 -0.149 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -11.054 4.713 0.758 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -13.568 6.385 1.293 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -12.005 7.027 0.731 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -13.490 7.367 -0.189 1.00 0.00 H new ATOM 647 N VAL A 43 -9.891 7.010 -1.999 1.00 0.00 N ATOM 648 CA VAL A 43 -8.545 7.524 -1.623 1.00 0.00 C ATOM 649 C VAL A 43 -8.425 8.989 -2.056 1.00 0.00 C ATOM 650 O VAL A 43 -8.629 9.325 -3.205 1.00 0.00 O ATOM 651 CB VAL A 43 -7.468 6.689 -2.318 1.00 0.00 C ATOM 652 CG1 VAL A 43 -6.155 6.805 -1.545 1.00 0.00 C ATOM 653 CG2 VAL A 43 -7.907 5.222 -2.354 1.00 0.00 C ATOM 0 H VAL A 43 -10.253 7.350 -2.890 1.00 0.00 H new ATOM 0 HA VAL A 43 -8.412 7.453 -0.543 1.00 0.00 H new ATOM 0 HB VAL A 43 -7.325 7.054 -3.335 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -5.388 6.210 -2.040 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -5.842 7.849 -1.514 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -6.298 6.439 -0.528 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -7.141 4.625 -2.849 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -8.048 4.859 -1.336 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -8.845 5.136 -2.903 1.00 0.00 H new ATOM 663 N VAL A 44 -8.102 9.864 -1.142 1.00 0.00 N ATOM 664 CA VAL A 44 -7.979 11.308 -1.496 1.00 0.00 C ATOM 665 C VAL A 44 -6.924 11.489 -2.591 1.00 0.00 C ATOM 666 O VAL A 44 -5.750 11.255 -2.381 1.00 0.00 O ATOM 667 CB VAL A 44 -7.568 12.098 -0.252 1.00 0.00 C ATOM 668 CG1 VAL A 44 -7.178 13.521 -0.654 1.00 0.00 C ATOM 669 CG2 VAL A 44 -8.745 12.149 0.726 1.00 0.00 C ATOM 0 H VAL A 44 -7.918 9.641 -0.164 1.00 0.00 H new ATOM 0 HA VAL A 44 -8.938 11.673 -1.863 1.00 0.00 H new ATOM 0 HB VAL A 44 -6.717 11.611 0.224 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -6.885 14.083 0.233 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -6.342 13.486 -1.353 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -8.028 14.011 -1.129 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -8.456 12.711 1.614 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -9.594 12.637 0.248 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -9.024 11.135 1.013 1.00 0.00 H new ATOM 679 N CYS A 45 -7.334 11.904 -3.761 1.00 0.00 N ATOM 680 CA CYS A 45 -6.359 12.100 -4.872 1.00 0.00 C ATOM 681 C CYS A 45 -6.268 13.587 -5.227 1.00 0.00 C ATOM 682 O CYS A 45 -7.261 14.287 -5.269 1.00 0.00 O ATOM 683 CB CYS A 45 -6.823 11.312 -6.101 1.00 0.00 C ATOM 684 SG CYS A 45 -5.931 9.738 -6.179 1.00 0.00 S ATOM 0 H CYS A 45 -8.304 12.116 -3.995 1.00 0.00 H new ATOM 0 HA CYS A 45 -5.378 11.745 -4.556 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -7.897 11.132 -6.047 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -6.642 11.890 -7.007 1.00 0.00 H new ATOM 689 N THR A 46 -5.085 14.072 -5.485 1.00 0.00 N ATOM 690 CA THR A 46 -4.926 15.509 -5.840 1.00 0.00 C ATOM 691 C THR A 46 -3.886 15.643 -6.956 1.00 0.00 C ATOM 692 O THR A 46 -3.086 14.747 -7.192 1.00 0.00 O ATOM 693 CB THR A 46 -4.464 16.293 -4.610 1.00 0.00 C ATOM 694 OG1 THR A 46 -4.334 17.667 -4.946 1.00 0.00 O ATOM 695 CG2 THR A 46 -3.115 15.751 -4.135 1.00 0.00 C ATOM 0 H THR A 46 -4.219 13.533 -5.465 1.00 0.00 H new ATOM 0 HA THR A 46 -5.881 15.908 -6.182 1.00 0.00 H new ATOM 0 HB THR A 46 -5.198 16.183 -3.812 1.00 0.00 H new ATOM 0 HG1 THR A 46 -4.040 18.170 -4.158 1.00 0.00 H new ATOM 0 HG21 THR A 46 -2.786 16.310 -3.259 1.00 0.00 H new ATOM 0 HG22 THR A 46 -3.217 14.697 -3.876 1.00 0.00 H new ATOM 0 HG23 THR A 46 -2.379 15.859 -4.931 1.00 0.00 H new ATOM 703 N GLY A 47 -3.895 16.750 -7.652 1.00 0.00 N ATOM 704 CA GLY A 47 -2.920 16.945 -8.760 1.00 0.00 C ATOM 705 C GLY A 47 -3.186 15.900 -9.838 1.00 0.00 C ATOM 706 O GLY A 47 -2.346 15.080 -10.137 1.00 0.00 O ATOM 0 H GLY A 47 -4.537 17.527 -7.499 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -3.016 17.948 -9.175 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -1.900 16.851 -8.386 1.00 0.00 H new ATOM 710 N ASP A 48 -4.359 15.901 -10.407 1.00 0.00 N ATOM 711 CA ASP A 48 -4.672 14.877 -11.439 1.00 0.00 C ATOM 712 C ASP A 48 -4.747 13.512 -10.756 1.00 0.00 C ATOM 713 O ASP A 48 -4.836 12.486 -11.400 1.00 0.00 O ATOM 714 CB ASP A 48 -3.564 14.848 -12.487 1.00 0.00 C ATOM 715 CG ASP A 48 -4.104 15.349 -13.829 1.00 0.00 C ATOM 716 OD1 ASP A 48 -5.271 15.702 -13.884 1.00 0.00 O ATOM 717 OD2 ASP A 48 -3.341 15.371 -14.780 1.00 0.00 O ATOM 0 H ASP A 48 -5.109 16.562 -10.203 1.00 0.00 H new ATOM 0 HA ASP A 48 -5.619 15.116 -11.923 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -2.730 15.472 -12.165 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -3.180 13.834 -12.595 1.00 0.00 H new ATOM 722 N GLU A 49 -4.706 13.500 -9.450 1.00 0.00 N ATOM 723 CA GLU A 49 -4.771 12.222 -8.699 1.00 0.00 C ATOM 724 C GLU A 49 -3.402 11.537 -8.698 1.00 0.00 C ATOM 725 O GLU A 49 -3.219 10.514 -8.067 1.00 0.00 O ATOM 726 CB GLU A 49 -5.815 11.297 -9.328 1.00 0.00 C ATOM 727 CG GLU A 49 -7.082 12.097 -9.643 1.00 0.00 C ATOM 728 CD GLU A 49 -7.360 12.044 -11.145 1.00 0.00 C ATOM 729 OE1 GLU A 49 -7.635 10.963 -11.640 1.00 0.00 O ATOM 730 OE2 GLU A 49 -7.299 13.087 -11.776 1.00 0.00 O ATOM 0 H GLU A 49 -4.629 14.335 -8.869 1.00 0.00 H new ATOM 0 HA GLU A 49 -5.058 12.436 -7.670 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -5.418 10.850 -10.240 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -6.049 10.479 -8.647 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -7.929 11.689 -9.091 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -6.961 13.131 -9.321 1.00 0.00 H new ATOM 737 N THR A 50 -2.429 12.086 -9.379 1.00 0.00 N ATOM 738 CA THR A 50 -1.090 11.436 -9.366 1.00 0.00 C ATOM 739 C THR A 50 -0.697 11.187 -7.917 1.00 0.00 C ATOM 740 O THR A 50 -0.055 10.209 -7.597 1.00 0.00 O ATOM 741 CB THR A 50 -0.043 12.341 -10.025 1.00 0.00 C ATOM 742 OG1 THR A 50 -0.553 13.659 -10.140 1.00 0.00 O ATOM 743 CG2 THR A 50 0.300 11.800 -11.413 1.00 0.00 C ATOM 0 H THR A 50 -2.503 12.940 -9.933 1.00 0.00 H new ATOM 0 HA THR A 50 -1.135 10.500 -9.923 1.00 0.00 H new ATOM 0 HB THR A 50 0.857 12.357 -9.410 1.00 0.00 H new ATOM 0 HG1 THR A 50 0.120 14.234 -10.561 1.00 0.00 H new ATOM 0 HG21 THR A 50 1.045 12.444 -11.881 1.00 0.00 H new ATOM 0 HG22 THR A 50 0.700 10.790 -11.321 1.00 0.00 H new ATOM 0 HG23 THR A 50 -0.600 11.779 -12.028 1.00 0.00 H new ATOM 751 N GLN A 51 -1.093 12.058 -7.028 1.00 0.00 N ATOM 752 CA GLN A 51 -0.752 11.850 -5.599 1.00 0.00 C ATOM 753 C GLN A 51 -2.009 11.391 -4.876 1.00 0.00 C ATOM 754 O GLN A 51 -3.082 11.897 -5.115 1.00 0.00 O ATOM 755 CB GLN A 51 -0.259 13.157 -4.976 1.00 0.00 C ATOM 756 CG GLN A 51 0.662 13.892 -5.956 1.00 0.00 C ATOM 757 CD GLN A 51 0.232 15.357 -6.059 1.00 0.00 C ATOM 758 OE1 GLN A 51 -0.471 15.734 -6.976 1.00 0.00 O ATOM 759 NE2 GLN A 51 0.629 16.205 -5.150 1.00 0.00 N ATOM 0 H GLN A 51 -1.634 12.898 -7.231 1.00 0.00 H new ATOM 0 HA GLN A 51 0.038 11.104 -5.512 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -1.109 13.790 -4.719 1.00 0.00 H new ATOM 0 HB3 GLN A 51 0.275 12.948 -4.049 1.00 0.00 H new ATOM 0 HG2 GLN A 51 1.696 13.828 -5.617 1.00 0.00 H new ATOM 0 HG3 GLN A 51 0.618 13.419 -6.937 1.00 0.00 H new ATOM 0 HE21 GLN A 51 1.219 15.889 -4.380 1.00 0.00 H new ATOM 0 HE22 GLN A 51 0.349 17.184 -5.209 1.00 0.00 H new ATOM 768 N CYS A 52 -1.907 10.434 -4.007 1.00 0.00 N ATOM 769 CA CYS A 52 -3.142 9.981 -3.313 1.00 0.00 C ATOM 770 C CYS A 52 -2.822 9.404 -1.932 1.00 0.00 C ATOM 771 O CYS A 52 -1.733 8.928 -1.680 1.00 0.00 O ATOM 772 CB CYS A 52 -3.833 8.912 -4.162 1.00 0.00 C ATOM 773 SG CYS A 52 -5.608 9.256 -4.244 1.00 0.00 S ATOM 0 H CYS A 52 -1.045 9.953 -3.749 1.00 0.00 H new ATOM 0 HA CYS A 52 -3.798 10.841 -3.180 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -3.408 8.899 -5.166 1.00 0.00 H new ATOM 0 HB3 CYS A 52 -3.663 7.925 -3.731 1.00 0.00 H new ATOM 778 N TYR A 53 -3.782 9.430 -1.042 1.00 0.00 N ATOM 779 CA TYR A 53 -3.559 8.870 0.321 1.00 0.00 C ATOM 780 C TYR A 53 -4.864 8.253 0.836 1.00 0.00 C ATOM 781 O TYR A 53 -5.941 8.543 0.352 1.00 0.00 O ATOM 782 CB TYR A 53 -3.080 9.980 1.276 1.00 0.00 C ATOM 783 CG TYR A 53 -3.455 9.641 2.707 1.00 0.00 C ATOM 784 CD1 TYR A 53 -4.761 9.873 3.155 1.00 0.00 C ATOM 785 CD2 TYR A 53 -2.506 9.086 3.577 1.00 0.00 C ATOM 786 CE1 TYR A 53 -5.118 9.552 4.470 1.00 0.00 C ATOM 787 CE2 TYR A 53 -2.865 8.766 4.893 1.00 0.00 C ATOM 788 CZ TYR A 53 -4.171 8.998 5.339 1.00 0.00 C ATOM 789 OH TYR A 53 -4.524 8.682 6.633 1.00 0.00 O ATOM 0 H TYR A 53 -4.712 9.816 -1.203 1.00 0.00 H new ATOM 0 HA TYR A 53 -2.791 8.098 0.275 1.00 0.00 H new ATOM 0 HB2 TYR A 53 -2.000 10.098 1.194 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -3.527 10.932 0.991 1.00 0.00 H new ATOM 0 HD1 TYR A 53 -5.493 10.300 2.486 1.00 0.00 H new ATOM 0 HD2 TYR A 53 -1.498 8.905 3.233 1.00 0.00 H new ATOM 0 HE1 TYR A 53 -6.126 9.732 4.814 1.00 0.00 H new ATOM 0 HE2 TYR A 53 -2.133 8.340 5.564 1.00 0.00 H new ATOM 0 HH TYR A 53 -3.749 8.306 7.101 1.00 0.00 H new ATOM 799 N GLY A 54 -4.762 7.399 1.818 1.00 0.00 N ATOM 800 CA GLY A 54 -5.973 6.743 2.382 1.00 0.00 C ATOM 801 C GLY A 54 -5.590 5.347 2.867 1.00 0.00 C ATOM 802 O GLY A 54 -5.051 5.178 3.942 1.00 0.00 O ATOM 0 H GLY A 54 -3.882 7.126 2.257 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -6.374 7.333 3.206 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -6.755 6.679 1.626 1.00 0.00 H new ATOM 806 N THR A 55 -5.844 4.345 2.072 1.00 0.00 N ATOM 807 CA THR A 55 -5.471 2.965 2.479 1.00 0.00 C ATOM 808 C THR A 55 -4.887 2.230 1.272 1.00 0.00 C ATOM 809 O THR A 55 -5.473 2.180 0.208 1.00 0.00 O ATOM 810 CB THR A 55 -6.703 2.208 2.987 1.00 0.00 C ATOM 811 OG1 THR A 55 -7.846 2.591 2.231 1.00 0.00 O ATOM 812 CG2 THR A 55 -6.929 2.535 4.461 1.00 0.00 C ATOM 0 H THR A 55 -6.293 4.424 1.160 1.00 0.00 H new ATOM 0 HA THR A 55 -4.734 3.016 3.280 1.00 0.00 H new ATOM 0 HB THR A 55 -6.541 1.136 2.874 1.00 0.00 H new ATOM 0 HG1 THR A 55 -8.632 2.104 2.557 1.00 0.00 H new ATOM 0 HG21 THR A 55 -7.805 1.997 4.823 1.00 0.00 H new ATOM 0 HG22 THR A 55 -6.055 2.235 5.038 1.00 0.00 H new ATOM 0 HG23 THR A 55 -7.089 3.607 4.575 1.00 0.00 H new ATOM 820 N TRP A 56 -3.739 1.650 1.446 1.00 0.00 N ATOM 821 CA TRP A 56 -3.084 0.898 0.349 1.00 0.00 C ATOM 822 C TRP A 56 -2.612 -0.458 0.882 1.00 0.00 C ATOM 823 O TRP A 56 -1.453 -0.639 1.178 1.00 0.00 O ATOM 824 CB TRP A 56 -1.871 1.681 -0.077 1.00 0.00 C ATOM 825 CG TRP A 56 -2.251 3.101 -0.296 1.00 0.00 C ATOM 826 CD1 TRP A 56 -2.619 3.962 0.676 1.00 0.00 C ATOM 827 CD2 TRP A 56 -2.314 3.838 -1.547 1.00 0.00 C ATOM 828 NE1 TRP A 56 -2.906 5.185 0.105 1.00 0.00 N ATOM 829 CE2 TRP A 56 -2.730 5.160 -1.269 1.00 0.00 C ATOM 830 CE3 TRP A 56 -2.052 3.488 -2.882 1.00 0.00 C ATOM 831 CZ2 TRP A 56 -2.880 6.105 -2.286 1.00 0.00 C ATOM 832 CZ3 TRP A 56 -2.201 4.433 -3.906 1.00 0.00 C ATOM 833 CH2 TRP A 56 -2.616 5.739 -3.610 1.00 0.00 C ATOM 0 H TRP A 56 -3.216 1.666 2.322 1.00 0.00 H new ATOM 0 HA TRP A 56 -3.776 0.752 -0.480 1.00 0.00 H new ATOM 0 HB2 TRP A 56 -1.095 1.614 0.686 1.00 0.00 H new ATOM 0 HB3 TRP A 56 -1.455 1.259 -0.992 1.00 0.00 H new ATOM 0 HD1 TRP A 56 -2.679 3.731 1.729 1.00 0.00 H new ATOM 0 HE1 TRP A 56 -3.210 6.005 0.629 1.00 0.00 H new ATOM 0 HE3 TRP A 56 -1.734 2.484 -3.121 1.00 0.00 H new ATOM 0 HZ2 TRP A 56 -3.197 7.111 -2.052 1.00 0.00 H new ATOM 0 HZ3 TRP A 56 -1.995 4.154 -4.929 1.00 0.00 H new ATOM 0 HH2 TRP A 56 -2.732 6.462 -4.404 1.00 0.00 H new ATOM 844 N VAL A 57 -3.477 -1.399 1.056 1.00 0.00 N ATOM 845 CA VAL A 57 -3.011 -2.703 1.619 1.00 0.00 C ATOM 846 C VAL A 57 -1.743 -3.174 0.884 1.00 0.00 C ATOM 847 O VAL A 57 -1.713 -3.201 -0.329 1.00 0.00 O ATOM 848 CB VAL A 57 -4.116 -3.751 1.463 1.00 0.00 C ATOM 849 CG1 VAL A 57 -3.579 -5.126 1.861 1.00 0.00 C ATOM 850 CG2 VAL A 57 -5.296 -3.385 2.366 1.00 0.00 C ATOM 0 H VAL A 57 -4.472 -1.337 0.841 1.00 0.00 H new ATOM 0 HA VAL A 57 -2.779 -2.572 2.676 1.00 0.00 H new ATOM 0 HB VAL A 57 -4.445 -3.778 0.424 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -4.367 -5.871 1.749 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -2.738 -5.388 1.219 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -3.248 -5.101 2.899 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -6.083 -4.131 2.256 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -4.965 -3.358 3.404 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -5.681 -2.406 2.082 1.00 0.00 H new ATOM 860 N PRO A 58 -0.734 -3.553 1.644 1.00 0.00 N ATOM 861 CA PRO A 58 0.536 -4.049 1.077 1.00 0.00 C ATOM 862 C PRO A 58 0.312 -5.435 0.468 1.00 0.00 C ATOM 863 O PRO A 58 -0.461 -6.223 0.973 1.00 0.00 O ATOM 864 CB PRO A 58 1.493 -4.078 2.279 1.00 0.00 C ATOM 865 CG PRO A 58 0.607 -4.098 3.545 1.00 0.00 C ATOM 866 CD PRO A 58 -0.768 -3.537 3.124 1.00 0.00 C ATOM 0 HA PRO A 58 0.938 -3.433 0.273 1.00 0.00 H new ATOM 0 HB2 PRO A 58 2.136 -4.957 2.242 1.00 0.00 H new ATOM 0 HB3 PRO A 58 2.146 -3.205 2.276 1.00 0.00 H new ATOM 0 HG2 PRO A 58 0.510 -5.111 3.935 1.00 0.00 H new ATOM 0 HG3 PRO A 58 1.048 -3.492 4.337 1.00 0.00 H new ATOM 0 HD2 PRO A 58 -1.582 -4.150 3.510 1.00 0.00 H new ATOM 0 HD3 PRO A 58 -0.920 -2.528 3.507 1.00 0.00 H new ATOM 874 N ILE A 59 0.943 -5.725 -0.639 1.00 0.00 N ATOM 875 CA ILE A 59 0.706 -7.045 -1.284 1.00 0.00 C ATOM 876 C ILE A 59 1.898 -7.478 -2.131 1.00 0.00 C ATOM 877 O ILE A 59 2.159 -8.655 -2.281 1.00 0.00 O ATOM 878 CB ILE A 59 -0.506 -6.935 -2.208 1.00 0.00 C ATOM 879 CG1 ILE A 59 -0.293 -5.783 -3.210 1.00 0.00 C ATOM 880 CG2 ILE A 59 -1.768 -6.684 -1.379 1.00 0.00 C ATOM 881 CD1 ILE A 59 -0.646 -4.434 -2.573 1.00 0.00 C ATOM 0 H ILE A 59 1.603 -5.113 -1.118 1.00 0.00 H new ATOM 0 HA ILE A 59 0.545 -7.779 -0.494 1.00 0.00 H new ATOM 0 HB ILE A 59 -0.625 -7.868 -2.760 1.00 0.00 H new ATOM 0 HG12 ILE A 59 0.745 -5.772 -3.543 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -0.910 -5.945 -4.094 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -2.630 -6.606 -2.042 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -1.918 -7.511 -0.685 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -1.657 -5.756 -0.819 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -0.488 -3.636 -3.299 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -1.691 -4.440 -2.263 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -0.011 -4.265 -1.704 1.00 0.00 H new ATOM 893 N GLY A 60 2.602 -6.560 -2.727 1.00 0.00 N ATOM 894 CA GLY A 60 3.729 -6.983 -3.596 1.00 0.00 C ATOM 895 C GLY A 60 4.983 -6.174 -3.301 1.00 0.00 C ATOM 896 O GLY A 60 4.974 -5.245 -2.521 1.00 0.00 O ATOM 0 H GLY A 60 2.450 -5.554 -2.652 1.00 0.00 H new ATOM 0 HA2 GLY A 60 3.932 -8.043 -3.443 1.00 0.00 H new ATOM 0 HA3 GLY A 60 3.451 -6.860 -4.643 1.00 0.00 H new ATOM 900 N LEU A 61 6.062 -6.524 -3.938 1.00 0.00 N ATOM 901 CA LEU A 61 7.328 -5.784 -3.726 1.00 0.00 C ATOM 902 C LEU A 61 7.275 -4.488 -4.534 1.00 0.00 C ATOM 903 O LEU A 61 7.874 -3.497 -4.171 1.00 0.00 O ATOM 904 CB LEU A 61 8.503 -6.642 -4.196 1.00 0.00 C ATOM 905 CG LEU A 61 8.378 -8.042 -3.594 1.00 0.00 C ATOM 906 CD1 LEU A 61 9.471 -8.945 -4.169 1.00 0.00 C ATOM 907 CD2 LEU A 61 8.537 -7.960 -2.072 1.00 0.00 C ATOM 0 H LEU A 61 6.119 -7.297 -4.601 1.00 0.00 H new ATOM 0 HA LEU A 61 7.458 -5.554 -2.668 1.00 0.00 H new ATOM 0 HB2 LEU A 61 8.513 -6.701 -5.284 1.00 0.00 H new ATOM 0 HB3 LEU A 61 9.446 -6.186 -3.893 1.00 0.00 H new ATOM 0 HG LEU A 61 7.399 -8.454 -3.837 1.00 0.00 H new ATOM 0 HD11 LEU A 61 9.382 -9.943 -3.740 1.00 0.00 H new ATOM 0 HD12 LEU A 61 9.361 -9.005 -5.252 1.00 0.00 H new ATOM 0 HD13 LEU A 61 10.450 -8.532 -3.926 1.00 0.00 H new ATOM 0 HD21 LEU A 61 8.448 -8.958 -1.643 1.00 0.00 H new ATOM 0 HD22 LEU A 61 9.516 -7.547 -1.830 1.00 0.00 H new ATOM 0 HD23 LEU A 61 7.760 -7.317 -1.659 1.00 0.00 H new ATOM 919 N ALA A 62 6.550 -4.479 -5.625 1.00 0.00 N ATOM 920 CA ALA A 62 6.463 -3.229 -6.429 1.00 0.00 C ATOM 921 C ALA A 62 5.721 -3.463 -7.753 1.00 0.00 C ATOM 922 O ALA A 62 6.142 -2.970 -8.778 1.00 0.00 O ATOM 923 CB ALA A 62 7.876 -2.725 -6.726 1.00 0.00 C ATOM 0 H ALA A 62 6.022 -5.273 -5.987 1.00 0.00 H new ATOM 0 HA ALA A 62 5.906 -2.490 -5.853 1.00 0.00 H new ATOM 0 HB1 ALA A 62 7.819 -1.809 -7.315 1.00 0.00 H new ATOM 0 HB2 ALA A 62 8.394 -2.522 -5.789 1.00 0.00 H new ATOM 0 HB3 ALA A 62 8.423 -3.484 -7.286 1.00 0.00 H new ATOM 929 N ILE A 63 4.602 -4.162 -7.743 1.00 0.00 N ATOM 930 CA ILE A 63 3.844 -4.356 -9.027 1.00 0.00 C ATOM 931 C ILE A 63 2.774 -5.485 -8.969 1.00 0.00 C ATOM 932 O ILE A 63 1.782 -5.375 -9.654 1.00 0.00 O ATOM 933 CB ILE A 63 4.835 -4.607 -10.191 1.00 0.00 C ATOM 934 CG1 ILE A 63 4.833 -3.387 -11.126 1.00 0.00 C ATOM 935 CG2 ILE A 63 4.453 -5.854 -11.002 1.00 0.00 C ATOM 936 CD1 ILE A 63 3.390 -3.006 -11.495 1.00 0.00 C ATOM 0 H ILE A 63 4.189 -4.598 -6.918 1.00 0.00 H new ATOM 0 HA ILE A 63 3.289 -3.434 -9.197 1.00 0.00 H new ATOM 0 HB ILE A 63 5.825 -4.767 -9.763 1.00 0.00 H new ATOM 0 HG12 ILE A 63 5.326 -2.546 -10.640 1.00 0.00 H new ATOM 0 HG13 ILE A 63 5.401 -3.611 -12.029 1.00 0.00 H new ATOM 0 HG21 ILE A 63 5.171 -5.997 -11.809 1.00 0.00 H new ATOM 0 HG22 ILE A 63 4.460 -6.728 -10.351 1.00 0.00 H new ATOM 0 HG23 ILE A 63 3.456 -5.723 -11.422 1.00 0.00 H new ATOM 0 HD11 ILE A 63 3.400 -2.141 -12.158 1.00 0.00 H new ATOM 0 HD12 ILE A 63 2.910 -3.844 -12.000 1.00 0.00 H new ATOM 0 HD13 ILE A 63 2.835 -2.763 -10.589 1.00 0.00 H new ATOM 948 N PRO A 64 2.981 -6.550 -8.219 1.00 0.00 N ATOM 949 CA PRO A 64 1.997 -7.654 -8.186 1.00 0.00 C ATOM 950 C PRO A 64 0.745 -7.300 -7.371 1.00 0.00 C ATOM 951 O PRO A 64 0.794 -6.550 -6.416 1.00 0.00 O ATOM 952 CB PRO A 64 2.775 -8.822 -7.575 1.00 0.00 C ATOM 953 CG PRO A 64 3.972 -8.208 -6.815 1.00 0.00 C ATOM 954 CD PRO A 64 4.158 -6.773 -7.350 1.00 0.00 C ATOM 0 HA PRO A 64 1.606 -7.887 -9.176 1.00 0.00 H new ATOM 0 HB2 PRO A 64 2.142 -9.398 -6.900 1.00 0.00 H new ATOM 0 HB3 PRO A 64 3.119 -9.506 -8.351 1.00 0.00 H new ATOM 0 HG2 PRO A 64 3.783 -8.198 -5.742 1.00 0.00 H new ATOM 0 HG3 PRO A 64 4.874 -8.799 -6.974 1.00 0.00 H new ATOM 0 HD2 PRO A 64 4.195 -6.047 -6.537 1.00 0.00 H new ATOM 0 HD3 PRO A 64 5.089 -6.674 -7.908 1.00 0.00 H new ATOM 962 N GLU A 65 -0.387 -7.837 -7.770 1.00 0.00 N ATOM 963 CA GLU A 65 -1.673 -7.547 -7.062 1.00 0.00 C ATOM 964 C GLU A 65 -1.657 -8.169 -5.656 1.00 0.00 C ATOM 965 O GLU A 65 -0.645 -8.179 -4.985 1.00 0.00 O ATOM 966 CB GLU A 65 -2.848 -8.123 -7.876 1.00 0.00 C ATOM 967 CG GLU A 65 -4.133 -7.373 -7.524 1.00 0.00 C ATOM 968 CD GLU A 65 -5.330 -8.318 -7.638 1.00 0.00 C ATOM 969 OE1 GLU A 65 -5.125 -9.458 -8.024 1.00 0.00 O ATOM 970 OE2 GLU A 65 -6.430 -7.887 -7.338 1.00 0.00 O ATOM 0 H GLU A 65 -0.472 -8.470 -8.565 1.00 0.00 H new ATOM 0 HA GLU A 65 -1.792 -6.468 -6.966 1.00 0.00 H new ATOM 0 HB2 GLU A 65 -2.643 -8.033 -8.943 1.00 0.00 H new ATOM 0 HB3 GLU A 65 -2.965 -9.185 -7.663 1.00 0.00 H new ATOM 0 HG2 GLU A 65 -4.067 -6.975 -6.511 1.00 0.00 H new ATOM 0 HG3 GLU A 65 -4.264 -6.523 -8.193 1.00 0.00 H new