USER MOD reduce.3.24.130724 H: found=0, std=0, add=234, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 234 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 Single : A 1 GLY N :NH3+ -115:sc= 0.0852 (180deg=0) USER MOD Single : A 5 SER OG : rot 39:sc= 0.154 USER MOD Single : A 9 MET CE :methyl 141:sc= -2.8! (180deg=-5.06!) USER MOD Single : A 10 GLN : amide:sc= 0 K(o=0,f=-0.68) USER MOD Single : A 11 LYS NZ :NH3+ -121:sc= 0.101 (180deg=0.0884) USER MOD Single : A 16 MET CE :methyl -157:sc= 0 (180deg=-0.596) USER MOD Single : A 18 HIS : no HD1:sc= -0.223 X(o=-0.22,f=-0.46) USER MOD Single : A 23 HIS : no HD1:sc=-0.00585 X(o=-0.0058,f=0) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -10.226 -4.165 4.935 1.00 0.00 N ATOM 2 CA GLY A 1 -10.969 -4.182 3.651 1.00 0.00 C ATOM 3 C GLY A 1 -10.248 -3.406 2.572 1.00 0.00 C ATOM 4 O GLY A 1 -9.318 -2.653 2.860 1.00 0.00 O ATOM 0 H1 GLY A 1 -9.915 -5.129 5.169 1.00 0.00 H new ATOM 0 H2 GLY A 1 -9.395 -3.545 4.847 1.00 0.00 H new ATOM 0 H3 GLY A 1 -10.846 -3.808 5.690 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -11.108 -5.213 3.326 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -11.962 -3.759 3.801 1.00 0.00 H new ATOM 10 N LEU A 2 -10.667 -3.583 1.329 1.00 0.00 N ATOM 11 CA LEU A 2 -10.051 -2.881 0.216 1.00 0.00 C ATOM 12 C LEU A 2 -11.107 -2.110 -0.572 1.00 0.00 C ATOM 13 O LEU A 2 -12.206 -2.619 -0.811 1.00 0.00 O ATOM 14 CB LEU A 2 -9.323 -3.863 -0.709 1.00 0.00 C ATOM 15 CG LEU A 2 -8.259 -4.737 -0.040 1.00 0.00 C ATOM 16 CD1 LEU A 2 -7.724 -5.765 -1.022 1.00 0.00 C ATOM 17 CD2 LEU A 2 -7.122 -3.884 0.498 1.00 0.00 C ATOM 0 H LEU A 2 -11.430 -4.206 1.066 1.00 0.00 H new ATOM 0 HA LEU A 2 -9.322 -2.177 0.618 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -10.064 -4.515 -1.173 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -8.850 -3.296 -1.511 1.00 0.00 H new ATOM 0 HG LEU A 2 -8.724 -5.259 0.796 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -6.969 -6.378 -0.531 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -8.541 -6.400 -1.365 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -7.278 -5.255 -1.876 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -6.377 -4.526 0.969 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -6.660 -3.334 -0.322 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -7.512 -3.180 1.233 1.00 0.00 H new ATOM 29 N ILE A 3 -10.763 -0.882 -0.951 1.00 0.00 N ATOM 30 CA ILE A 3 -11.628 -0.015 -1.746 1.00 0.00 C ATOM 31 C ILE A 3 -12.789 0.506 -0.898 1.00 0.00 C ATOM 32 O ILE A 3 -13.954 0.161 -1.114 1.00 0.00 O ATOM 33 CB ILE A 3 -12.146 -0.717 -3.028 1.00 0.00 C ATOM 34 CG1 ILE A 3 -10.967 -1.299 -3.818 1.00 0.00 C ATOM 35 CG2 ILE A 3 -12.928 0.260 -3.901 1.00 0.00 C ATOM 36 CD1 ILE A 3 -11.376 -2.069 -5.053 1.00 0.00 C ATOM 0 H ILE A 3 -9.867 -0.457 -0.712 1.00 0.00 H new ATOM 0 HA ILE A 3 -11.026 0.833 -2.073 1.00 0.00 H new ATOM 0 HB ILE A 3 -12.815 -1.526 -2.733 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -10.303 -0.486 -4.112 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -10.395 -1.957 -3.165 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -13.282 -0.254 -4.795 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -13.781 0.645 -3.342 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -12.281 1.088 -4.191 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -10.487 -2.448 -5.556 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -12.015 -2.904 -4.766 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -11.922 -1.410 -5.728 1.00 0.00 H new ATOM 48 N GLU A 4 -12.449 1.313 0.101 1.00 0.00 N ATOM 49 CA GLU A 4 -13.448 1.995 0.910 1.00 0.00 C ATOM 50 C GLU A 4 -13.006 3.425 1.208 1.00 0.00 C ATOM 51 O GLU A 4 -13.537 4.380 0.641 1.00 0.00 O ATOM 52 CB GLU A 4 -13.696 1.250 2.223 1.00 0.00 C ATOM 53 CG GLU A 4 -14.837 1.835 3.037 1.00 0.00 C ATOM 54 CD GLU A 4 -15.049 1.115 4.350 1.00 0.00 C ATOM 55 OE1 GLU A 4 -15.780 0.106 4.367 1.00 0.00 O ATOM 56 OE2 GLU A 4 -14.493 1.563 5.373 1.00 0.00 O ATOM 0 H GLU A 4 -11.485 1.510 0.369 1.00 0.00 H new ATOM 0 HA GLU A 4 -14.378 2.016 0.342 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -13.913 0.204 2.004 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -12.785 1.268 2.821 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -14.635 2.888 3.234 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -15.755 1.791 2.451 1.00 0.00 H new ATOM 63 N SER A 5 -12.017 3.559 2.079 1.00 0.00 N ATOM 64 CA SER A 5 -11.551 4.866 2.524 1.00 0.00 C ATOM 65 C SER A 5 -10.424 5.366 1.621 1.00 0.00 C ATOM 66 O SER A 5 -9.392 4.712 1.497 1.00 0.00 O ATOM 67 CB SER A 5 -11.079 4.772 3.979 1.00 0.00 C ATOM 68 OG SER A 5 -10.190 3.679 4.157 1.00 0.00 O ATOM 0 H SER A 5 -11.518 2.773 2.495 1.00 0.00 H new ATOM 0 HA SER A 5 -12.372 5.580 2.464 1.00 0.00 H new ATOM 0 HB2 SER A 5 -10.582 5.699 4.264 1.00 0.00 H new ATOM 0 HB3 SER A 5 -11.940 4.656 4.637 1.00 0.00 H new ATOM 0 HG SER A 5 -9.596 3.611 3.381 1.00 0.00 H new ATOM 74 N ILE A 6 -10.610 6.532 1.009 1.00 0.00 N ATOM 75 CA ILE A 6 -9.685 7.006 -0.015 1.00 0.00 C ATOM 76 C ILE A 6 -8.755 8.090 0.538 1.00 0.00 C ATOM 77 O ILE A 6 -8.712 9.218 0.041 1.00 0.00 O ATOM 78 CB ILE A 6 -10.442 7.545 -1.258 1.00 0.00 C ATOM 79 CG1 ILE A 6 -11.521 6.550 -1.707 1.00 0.00 C ATOM 80 CG2 ILE A 6 -9.472 7.811 -2.408 1.00 0.00 C ATOM 81 CD1 ILE A 6 -12.415 7.079 -2.807 1.00 0.00 C ATOM 0 H ILE A 6 -11.388 7.163 1.203 1.00 0.00 H new ATOM 0 HA ILE A 6 -9.083 6.151 -0.322 1.00 0.00 H new ATOM 0 HB ILE A 6 -10.921 8.483 -0.979 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -11.039 5.635 -2.051 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -12.136 6.282 -0.848 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -10.023 8.188 -3.269 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -8.734 8.550 -2.098 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -8.966 6.884 -2.679 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -13.153 6.322 -3.072 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -12.926 7.977 -2.460 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -11.811 7.320 -3.682 1.00 0.00 H new ATOM 93 N ALA A 7 -8.044 7.755 1.602 1.00 0.00 N ATOM 94 CA ALA A 7 -7.009 8.629 2.131 1.00 0.00 C ATOM 95 C ALA A 7 -5.656 8.206 1.565 1.00 0.00 C ATOM 96 O ALA A 7 -5.364 7.018 1.510 1.00 0.00 O ATOM 97 CB ALA A 7 -6.997 8.586 3.652 1.00 0.00 C ATOM 0 H ALA A 7 -8.165 6.883 2.117 1.00 0.00 H new ATOM 0 HA ALA A 7 -7.216 9.656 1.831 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -6.216 9.246 4.029 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -7.964 8.914 4.033 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -6.802 7.567 3.986 1.00 0.00 H new ATOM 103 N CYS A 8 -4.831 9.157 1.146 1.00 0.00 N ATOM 104 CA CYS A 8 -3.550 8.817 0.534 1.00 0.00 C ATOM 105 C CYS A 8 -2.413 8.850 1.545 1.00 0.00 C ATOM 106 O CYS A 8 -2.326 9.752 2.378 1.00 0.00 O ATOM 107 CB CYS A 8 -3.229 9.759 -0.624 1.00 0.00 C ATOM 108 SG CYS A 8 -4.410 9.676 -2.005 1.00 0.00 S ATOM 0 H CYS A 8 -5.020 10.157 1.216 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.643 7.799 0.154 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.199 10.782 -0.248 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.232 9.528 -0.999 1.00 0.00 H new ATOM 113 N MET A 9 -1.560 7.839 1.470 1.00 0.00 N ATOM 114 CA MET A 9 -0.352 7.765 2.281 1.00 0.00 C ATOM 115 C MET A 9 0.881 7.849 1.394 1.00 0.00 C ATOM 116 O MET A 9 0.799 7.669 0.177 1.00 0.00 O ATOM 117 CB MET A 9 -0.304 6.454 3.078 1.00 0.00 C ATOM 118 CG MET A 9 -0.136 5.203 2.221 1.00 0.00 C ATOM 119 SD MET A 9 0.410 3.783 3.182 1.00 0.00 S ATOM 120 CE MET A 9 -0.610 3.953 4.639 1.00 0.00 C ATOM 0 H MET A 9 -1.686 7.044 0.843 1.00 0.00 H new ATOM 0 HA MET A 9 -0.366 8.604 2.977 1.00 0.00 H new ATOM 0 HB2 MET A 9 0.520 6.505 3.790 1.00 0.00 H new ATOM 0 HB3 MET A 9 -1.222 6.362 3.659 1.00 0.00 H new ATOM 0 HG2 MET A 9 -1.084 4.968 1.736 1.00 0.00 H new ATOM 0 HG3 MET A 9 0.586 5.402 1.429 1.00 0.00 H new ATOM 0 HE1 MET A 9 -0.941 2.968 4.968 1.00 0.00 H new ATOM 0 HE2 MET A 9 -0.033 4.426 5.434 1.00 0.00 H new ATOM 0 HE3 MET A 9 -1.479 4.569 4.405 1.00 0.00 H new ATOM 130 N GLN A 10 2.019 8.128 2.013 1.00 0.00 N ATOM 131 CA GLN A 10 3.289 8.178 1.306 1.00 0.00 C ATOM 132 C GLN A 10 3.891 6.784 1.171 1.00 0.00 C ATOM 133 O GLN A 10 3.473 5.840 1.847 1.00 0.00 O ATOM 134 CB GLN A 10 4.268 9.103 2.032 1.00 0.00 C ATOM 135 CG GLN A 10 4.521 8.722 3.479 1.00 0.00 C ATOM 136 CD GLN A 10 5.538 9.626 4.152 1.00 0.00 C ATOM 137 OE1 GLN A 10 6.453 10.136 3.509 1.00 0.00 O ATOM 138 NE2 GLN A 10 5.375 9.850 5.448 1.00 0.00 N ATOM 0 H GLN A 10 2.088 8.325 3.012 1.00 0.00 H new ATOM 0 HA GLN A 10 3.104 8.572 0.307 1.00 0.00 H new ATOM 0 HB2 GLN A 10 5.217 9.103 1.496 1.00 0.00 H new ATOM 0 HB3 GLN A 10 3.882 10.122 1.998 1.00 0.00 H new ATOM 0 HG2 GLN A 10 3.582 8.763 4.031 1.00 0.00 H new ATOM 0 HG3 GLN A 10 4.872 7.691 3.523 1.00 0.00 H new ATOM 0 HE21 GLN A 10 4.604 9.409 5.949 1.00 0.00 H new ATOM 0 HE22 GLN A 10 6.021 10.463 5.945 1.00 0.00 H new ATOM 147 N LYS A 11 4.884 6.675 0.300 1.00 0.00 N ATOM 148 CA LYS A 11 5.552 5.412 0.028 1.00 0.00 C ATOM 149 C LYS A 11 6.244 4.872 1.279 1.00 0.00 C ATOM 150 O LYS A 11 6.886 5.624 2.019 1.00 0.00 O ATOM 151 CB LYS A 11 6.577 5.614 -1.086 1.00 0.00 C ATOM 152 CG LYS A 11 7.302 4.340 -1.507 1.00 0.00 C ATOM 153 CD LYS A 11 8.440 4.651 -2.469 1.00 0.00 C ATOM 154 CE LYS A 11 9.220 3.400 -2.859 1.00 0.00 C ATOM 155 NZ LYS A 11 8.397 2.453 -3.654 1.00 0.00 N ATOM 0 H LYS A 11 5.249 7.461 -0.238 1.00 0.00 H new ATOM 0 HA LYS A 11 4.804 4.683 -0.283 1.00 0.00 H new ATOM 0 HB2 LYS A 11 6.073 6.036 -1.956 1.00 0.00 H new ATOM 0 HB3 LYS A 11 7.314 6.347 -0.758 1.00 0.00 H new ATOM 0 HG2 LYS A 11 7.695 3.833 -0.626 1.00 0.00 H new ATOM 0 HG3 LYS A 11 6.598 3.656 -1.981 1.00 0.00 H new ATOM 0 HD2 LYS A 11 8.037 5.121 -3.366 1.00 0.00 H new ATOM 0 HD3 LYS A 11 9.117 5.371 -2.009 1.00 0.00 H new ATOM 0 HE2 LYS A 11 10.100 3.687 -3.435 1.00 0.00 H new ATOM 0 HE3 LYS A 11 9.578 2.901 -1.958 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 8.347 1.539 -3.161 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 7.438 2.838 -3.768 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 8.830 2.318 -4.590 1.00 0.00 H new ATOM 169 N GLY A 12 6.104 3.574 1.514 1.00 0.00 N ATOM 170 CA GLY A 12 6.804 2.940 2.615 1.00 0.00 C ATOM 171 C GLY A 12 5.908 2.641 3.799 1.00 0.00 C ATOM 172 O GLY A 12 6.221 1.769 4.611 1.00 0.00 O ATOM 0 H GLY A 12 5.518 2.948 0.962 1.00 0.00 H new ATOM 0 HA2 GLY A 12 7.254 2.011 2.264 1.00 0.00 H new ATOM 0 HA3 GLY A 12 7.620 3.587 2.939 1.00 0.00 H new ATOM 176 N LEU A 13 4.787 3.342 3.891 1.00 0.00 N ATOM 177 CA LEU A 13 3.882 3.177 5.020 1.00 0.00 C ATOM 178 C LEU A 13 3.042 1.919 4.846 1.00 0.00 C ATOM 179 O LEU A 13 2.804 1.484 3.724 1.00 0.00 O ATOM 180 CB LEU A 13 2.969 4.397 5.161 1.00 0.00 C ATOM 181 CG LEU A 13 3.647 5.709 5.567 1.00 0.00 C ATOM 182 CD1 LEU A 13 2.628 6.830 5.618 1.00 0.00 C ATOM 183 CD2 LEU A 13 4.337 5.581 6.911 1.00 0.00 C ATOM 0 H LEU A 13 4.483 4.028 3.200 1.00 0.00 H new ATOM 0 HA LEU A 13 4.481 3.081 5.926 1.00 0.00 H new ATOM 0 HB2 LEU A 13 2.460 4.555 4.210 1.00 0.00 H new ATOM 0 HB3 LEU A 13 2.201 4.166 5.899 1.00 0.00 H new ATOM 0 HG LEU A 13 4.403 5.940 4.817 1.00 0.00 H new ATOM 0 HD11 LEU A 13 3.122 7.758 5.908 1.00 0.00 H new ATOM 0 HD12 LEU A 13 2.173 6.953 4.635 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.856 6.587 6.348 1.00 0.00 H new ATOM 0 HD21 LEU A 13 4.808 6.529 7.170 1.00 0.00 H new ATOM 0 HD22 LEU A 13 3.603 5.320 7.673 1.00 0.00 H new ATOM 0 HD23 LEU A 13 5.097 4.801 6.857 1.00 0.00 H new ATOM 195 N PRO A 14 2.597 1.305 5.952 1.00 0.00 N ATOM 196 CA PRO A 14 1.765 0.103 5.904 1.00 0.00 C ATOM 197 C PRO A 14 0.367 0.405 5.383 1.00 0.00 C ATOM 198 O PRO A 14 -0.373 1.183 5.987 1.00 0.00 O ATOM 199 CB PRO A 14 1.689 -0.362 7.367 1.00 0.00 C ATOM 200 CG PRO A 14 2.676 0.468 8.117 1.00 0.00 C ATOM 201 CD PRO A 14 2.868 1.729 7.327 1.00 0.00 C ATOM 0 HA PRO A 14 2.182 -0.647 5.232 1.00 0.00 H new ATOM 0 HB2 PRO A 14 0.684 -0.228 7.767 1.00 0.00 H new ATOM 0 HB3 PRO A 14 1.927 -1.422 7.452 1.00 0.00 H new ATOM 0 HG2 PRO A 14 2.311 0.691 9.120 1.00 0.00 H new ATOM 0 HG3 PRO A 14 3.620 -0.064 8.232 1.00 0.00 H new ATOM 0 HD2 PRO A 14 2.184 2.514 7.649 1.00 0.00 H new ATOM 0 HD3 PRO A 14 3.879 2.123 7.436 1.00 0.00 H new ATOM 209 N CYS A 15 -0.002 -0.227 4.280 1.00 0.00 N ATOM 210 CA CYS A 15 -1.315 -0.026 3.704 1.00 0.00 C ATOM 211 C CYS A 15 -2.112 -1.310 3.831 1.00 0.00 C ATOM 212 O CYS A 15 -1.586 -2.397 3.617 1.00 0.00 O ATOM 213 CB CYS A 15 -1.220 0.416 2.231 1.00 0.00 C ATOM 214 SG CYS A 15 -0.619 -0.866 1.070 1.00 0.00 S ATOM 0 H CYS A 15 0.590 -0.882 3.769 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.821 0.773 4.246 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.205 0.747 1.903 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.557 1.279 2.169 1.00 0.00 H new ATOM 219 N MET A 16 -3.360 -1.186 4.236 1.00 0.00 N ATOM 220 CA MET A 16 -4.254 -2.335 4.312 1.00 0.00 C ATOM 221 C MET A 16 -5.516 -2.013 3.541 1.00 0.00 C ATOM 222 O MET A 16 -6.539 -2.684 3.649 1.00 0.00 O ATOM 223 CB MET A 16 -4.577 -2.710 5.768 1.00 0.00 C ATOM 224 CG MET A 16 -3.396 -3.299 6.532 1.00 0.00 C ATOM 225 SD MET A 16 -2.112 -2.088 6.911 1.00 0.00 S ATOM 226 CE MET A 16 -0.732 -3.166 7.285 1.00 0.00 C ATOM 0 H MET A 16 -3.783 -0.302 4.519 1.00 0.00 H new ATOM 0 HA MET A 16 -3.761 -3.201 3.871 1.00 0.00 H new ATOM 0 HB2 MET A 16 -4.929 -1.821 6.292 1.00 0.00 H new ATOM 0 HB3 MET A 16 -5.396 -3.429 5.774 1.00 0.00 H new ATOM 0 HG2 MET A 16 -3.757 -3.738 7.462 1.00 0.00 H new ATOM 0 HG3 MET A 16 -2.960 -4.108 5.946 1.00 0.00 H new ATOM 0 HE1 MET A 16 -0.015 -2.635 7.912 1.00 0.00 H new ATOM 0 HE2 MET A 16 -1.093 -4.049 7.813 1.00 0.00 H new ATOM 0 HE3 MET A 16 -0.247 -3.471 6.358 1.00 0.00 H new ATOM 236 N GLU A 17 -5.401 -0.956 2.759 1.00 0.00 N ATOM 237 CA GLU A 17 -6.462 -0.452 1.919 1.00 0.00 C ATOM 238 C GLU A 17 -5.870 -0.156 0.538 1.00 0.00 C ATOM 239 O GLU A 17 -4.762 0.362 0.423 1.00 0.00 O ATOM 240 CB GLU A 17 -7.058 0.797 2.595 1.00 0.00 C ATOM 241 CG GLU A 17 -7.800 1.747 1.673 1.00 0.00 C ATOM 242 CD GLU A 17 -9.037 1.138 1.064 1.00 0.00 C ATOM 243 OE1 GLU A 17 -10.113 1.205 1.692 1.00 0.00 O ATOM 244 OE2 GLU A 17 -8.935 0.601 -0.054 1.00 0.00 O ATOM 0 H GLU A 17 -4.541 -0.412 2.691 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.269 -1.172 1.788 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -7.741 0.473 3.380 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -6.251 1.346 3.081 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -8.080 2.640 2.231 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -7.130 2.067 0.875 1.00 0.00 H new ATOM 251 N HIS A 18 -6.608 -0.524 -0.501 1.00 0.00 N ATOM 252 CA HIS A 18 -6.124 -0.457 -1.878 1.00 0.00 C ATOM 253 C HIS A 18 -5.936 0.983 -2.322 1.00 0.00 C ATOM 254 O HIS A 18 -4.963 1.319 -2.990 1.00 0.00 O ATOM 255 CB HIS A 18 -7.115 -1.163 -2.811 1.00 0.00 C ATOM 256 CG HIS A 18 -6.678 -1.214 -4.243 1.00 0.00 C ATOM 257 ND1 HIS A 18 -5.685 -2.048 -4.701 1.00 0.00 N ATOM 258 CD2 HIS A 18 -7.106 -0.517 -5.319 1.00 0.00 C ATOM 259 CE1 HIS A 18 -5.516 -1.860 -5.995 1.00 0.00 C ATOM 260 NE2 HIS A 18 -6.369 -0.935 -6.399 1.00 0.00 N ATOM 0 H HIS A 18 -7.561 -0.878 -0.415 1.00 0.00 H new ATOM 0 HA HIS A 18 -5.157 -0.958 -1.925 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -7.272 -2.181 -2.454 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -8.077 -0.654 -2.754 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -7.885 0.231 -5.328 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -4.801 -2.375 -6.619 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -6.464 -0.589 -7.354 1.00 0.00 H new ATOM 269 N VAL A 19 -6.889 1.818 -1.959 1.00 0.00 N ATOM 270 CA VAL A 19 -6.860 3.225 -2.315 1.00 0.00 C ATOM 271 C VAL A 19 -6.090 4.048 -1.283 1.00 0.00 C ATOM 272 O VAL A 19 -6.000 5.272 -1.392 1.00 0.00 O ATOM 273 CB VAL A 19 -8.276 3.787 -2.517 1.00 0.00 C ATOM 274 CG1 VAL A 19 -8.940 3.113 -3.707 1.00 0.00 C ATOM 275 CG2 VAL A 19 -9.116 3.604 -1.271 1.00 0.00 C ATOM 0 H VAL A 19 -7.704 1.543 -1.410 1.00 0.00 H new ATOM 0 HA VAL A 19 -6.333 3.303 -3.266 1.00 0.00 H new ATOM 0 HB VAL A 19 -8.195 4.856 -2.714 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -9.943 3.518 -3.842 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -8.351 3.297 -4.605 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -9.003 2.040 -3.529 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -10.113 4.010 -1.441 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -9.192 2.542 -1.036 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -8.649 4.127 -0.437 1.00 0.00 H new ATOM 285 N ASP A 20 -5.544 3.354 -0.281 1.00 0.00 N ATOM 286 CA ASP A 20 -4.790 3.993 0.808 1.00 0.00 C ATOM 287 C ASP A 20 -3.565 4.698 0.241 1.00 0.00 C ATOM 288 O ASP A 20 -3.047 5.654 0.810 1.00 0.00 O ATOM 289 CB ASP A 20 -4.349 2.941 1.838 1.00 0.00 C ATOM 290 CG ASP A 20 -4.141 3.502 3.231 1.00 0.00 C ATOM 291 OD1 ASP A 20 -4.709 4.566 3.548 1.00 0.00 O ATOM 292 OD2 ASP A 20 -3.426 2.863 4.030 1.00 0.00 O ATOM 0 H ASP A 20 -5.610 2.339 -0.199 1.00 0.00 H new ATOM 0 HA ASP A 20 -5.433 4.722 1.300 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -5.099 2.152 1.882 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -3.421 2.480 1.499 1.00 0.00 H new ATOM 297 N CYS A 21 -3.104 4.202 -0.887 1.00 0.00 N ATOM 298 CA CYS A 21 -2.054 4.854 -1.642 1.00 0.00 C ATOM 299 C CYS A 21 -2.681 5.649 -2.780 1.00 0.00 C ATOM 300 O CYS A 21 -3.570 5.150 -3.465 1.00 0.00 O ATOM 301 CB CYS A 21 -1.090 3.808 -2.200 1.00 0.00 C ATOM 302 SG CYS A 21 -0.234 2.843 -0.926 1.00 0.00 S ATOM 0 H CYS A 21 -3.445 3.337 -1.307 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.497 5.529 -0.991 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.643 3.127 -2.847 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -0.348 4.308 -2.823 1.00 0.00 H new ATOM 307 N CYS A 22 -2.220 6.883 -2.981 1.00 0.00 N ATOM 308 CA CYS A 22 -2.756 7.736 -4.051 1.00 0.00 C ATOM 309 C CYS A 22 -2.498 7.122 -5.427 1.00 0.00 C ATOM 310 O CYS A 22 -3.169 7.451 -6.400 1.00 0.00 O ATOM 311 CB CYS A 22 -2.163 9.148 -3.999 1.00 0.00 C ATOM 312 SG CYS A 22 -3.366 10.450 -3.562 1.00 0.00 S ATOM 0 H CYS A 22 -1.483 7.315 -2.424 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.832 7.807 -3.890 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.350 9.162 -3.273 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.727 9.383 -4.970 1.00 0.00 H new ATOM 317 N HIS A 23 -1.520 6.227 -5.497 1.00 0.00 N ATOM 318 CA HIS A 23 -1.213 5.528 -6.741 1.00 0.00 C ATOM 319 C HIS A 23 -2.108 4.301 -6.911 1.00 0.00 C ATOM 320 O HIS A 23 -2.094 3.649 -7.953 1.00 0.00 O ATOM 321 CB HIS A 23 0.258 5.111 -6.793 1.00 0.00 C ATOM 322 CG HIS A 23 1.218 6.254 -6.960 1.00 0.00 C ATOM 323 ND1 HIS A 23 1.866 6.523 -8.147 1.00 0.00 N ATOM 324 CD2 HIS A 23 1.656 7.189 -6.081 1.00 0.00 C ATOM 325 CE1 HIS A 23 2.658 7.567 -7.989 1.00 0.00 C ATOM 326 NE2 HIS A 23 2.549 7.991 -6.746 1.00 0.00 N ATOM 0 H HIS A 23 -0.926 5.968 -4.709 1.00 0.00 H new ATOM 0 HA HIS A 23 -1.405 6.220 -7.561 1.00 0.00 H new ATOM 0 HB2 HIS A 23 0.505 4.576 -5.876 1.00 0.00 H new ATOM 0 HB3 HIS A 23 0.397 4.412 -7.618 1.00 0.00 H new ATOM 0 HD2 HIS A 23 1.357 7.285 -5.048 1.00 0.00 H new ATOM 0 HE1 HIS A 23 3.289 8.001 -8.750 1.00 0.00 H new ATOM 0 HE2 HIS A 23 3.047 8.785 -6.344 1.00 0.00 H new ATOM 335 N GLY A 24 -2.881 3.994 -5.873 1.00 0.00 N ATOM 336 CA GLY A 24 -3.864 2.931 -5.951 1.00 0.00 C ATOM 337 C GLY A 24 -3.283 1.528 -5.926 1.00 0.00 C ATOM 338 O GLY A 24 -3.913 0.600 -6.422 1.00 0.00 O ATOM 0 H GLY A 24 -2.842 4.469 -4.971 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -4.560 3.036 -5.119 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -4.441 3.055 -6.867 1.00 0.00 H new ATOM 342 N VAL A 25 -2.091 1.351 -5.366 1.00 0.00 N ATOM 343 CA VAL A 25 -1.510 0.017 -5.280 1.00 0.00 C ATOM 344 C VAL A 25 -1.108 -0.340 -3.851 1.00 0.00 C ATOM 345 O VAL A 25 -0.147 0.210 -3.309 1.00 0.00 O ATOM 346 CB VAL A 25 -0.271 -0.121 -6.178 1.00 0.00 C ATOM 347 CG1 VAL A 25 0.175 -1.567 -6.225 1.00 0.00 C ATOM 348 CG2 VAL A 25 -0.547 0.401 -7.575 1.00 0.00 C ATOM 0 H VAL A 25 -1.518 2.098 -4.972 1.00 0.00 H new ATOM 0 HA VAL A 25 -2.287 -0.668 -5.619 1.00 0.00 H new ATOM 0 HB VAL A 25 0.531 0.482 -5.753 1.00 0.00 H new ATOM 0 HG11 VAL A 25 1.054 -1.656 -6.864 1.00 0.00 H new ATOM 0 HG12 VAL A 25 0.422 -1.904 -5.218 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -0.629 -2.183 -6.627 1.00 0.00 H new ATOM 0 HG21 VAL A 25 0.347 0.291 -8.188 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -1.364 -0.166 -8.020 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -0.823 1.454 -7.522 1.00 0.00 H new ATOM 358 N CYS A 26 -1.856 -1.253 -3.248 1.00 0.00 N ATOM 359 CA CYS A 26 -1.485 -1.834 -1.964 1.00 0.00 C ATOM 360 C CYS A 26 -1.030 -3.275 -2.184 1.00 0.00 C ATOM 361 O CYS A 26 -1.832 -4.120 -2.578 1.00 0.00 O ATOM 362 CB CYS A 26 -2.673 -1.804 -1.001 1.00 0.00 C ATOM 363 SG CYS A 26 -2.235 -2.061 0.748 1.00 0.00 S ATOM 0 H CYS A 26 -2.731 -1.610 -3.631 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.674 -1.253 -1.526 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -3.179 -0.843 -1.098 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -3.386 -2.572 -1.300 1.00 0.00 H new ATOM 368 N ASP A 27 0.245 -3.564 -1.957 1.00 0.00 N ATOM 369 CA ASP A 27 0.768 -4.900 -2.239 1.00 0.00 C ATOM 370 C ASP A 27 1.863 -5.257 -1.247 1.00 0.00 C ATOM 371 O ASP A 27 2.730 -4.422 -0.979 1.00 0.00 O ATOM 372 CB ASP A 27 1.326 -4.944 -3.661 1.00 0.00 C ATOM 373 CG ASP A 27 1.418 -6.353 -4.206 1.00 0.00 C ATOM 374 OD1 ASP A 27 2.384 -7.070 -3.876 1.00 0.00 O ATOM 375 OD2 ASP A 27 0.519 -6.752 -4.973 1.00 0.00 O ATOM 0 H ASP A 27 0.929 -2.905 -1.585 1.00 0.00 H new ATOM 0 HA ASP A 27 -0.042 -5.623 -2.144 1.00 0.00 H new ATOM 0 HB2 ASP A 27 0.692 -4.346 -4.315 1.00 0.00 H new ATOM 0 HB3 ASP A 27 2.316 -4.488 -3.673 1.00 0.00 H new ATOM 380 N SER A 28 1.833 -6.488 -0.704 1.00 0.00 N ATOM 381 CA SER A 28 2.799 -6.882 0.319 1.00 0.00 C ATOM 382 C SER A 28 2.704 -5.865 1.443 1.00 0.00 C ATOM 383 O SER A 28 3.652 -5.121 1.696 1.00 0.00 O ATOM 384 CB SER A 28 4.217 -6.961 -0.260 1.00 0.00 C ATOM 385 OG SER A 28 5.118 -7.560 0.657 1.00 0.00 O ATOM 0 H SER A 28 1.159 -7.211 -0.956 1.00 0.00 H new ATOM 0 HA SER A 28 2.573 -7.879 0.698 1.00 0.00 H new ATOM 0 HB2 SER A 28 4.202 -7.536 -1.186 1.00 0.00 H new ATOM 0 HB3 SER A 28 4.565 -5.959 -0.512 1.00 0.00 H new ATOM 0 HG SER A 28 6.013 -7.598 0.259 1.00 0.00 H new ATOM 391 N LEU A 29 1.559 -5.886 2.132 1.00 0.00 N ATOM 392 CA LEU A 29 0.885 -4.674 2.595 1.00 0.00 C ATOM 393 C LEU A 29 1.829 -3.640 3.193 1.00 0.00 C ATOM 394 O LEU A 29 2.043 -3.547 4.403 1.00 0.00 O ATOM 395 CB LEU A 29 -0.187 -5.054 3.623 1.00 0.00 C ATOM 396 CG LEU A 29 -1.284 -5.995 3.114 1.00 0.00 C ATOM 397 CD1 LEU A 29 -2.311 -6.264 4.200 1.00 0.00 C ATOM 398 CD2 LEU A 29 -1.956 -5.418 1.879 1.00 0.00 C ATOM 0 H LEU A 29 1.074 -6.747 2.384 1.00 0.00 H new ATOM 0 HA LEU A 29 0.437 -4.207 1.718 1.00 0.00 H new ATOM 0 HB2 LEU A 29 0.303 -5.523 4.476 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -0.656 -4.140 3.987 1.00 0.00 H new ATOM 0 HG LEU A 29 -0.817 -6.942 2.842 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -3.080 -6.934 3.816 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -1.822 -6.727 5.057 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -2.770 -5.324 4.508 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -2.732 -6.102 1.534 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -2.404 -4.455 2.125 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -1.215 -5.283 1.091 1.00 0.00 H new ATOM 410 N PHE A 30 2.341 -2.851 2.263 1.00 0.00 N ATOM 411 CA PHE A 30 3.032 -1.604 2.480 1.00 0.00 C ATOM 412 C PHE A 30 2.808 -0.802 1.213 1.00 0.00 C ATOM 413 O PHE A 30 2.681 -1.396 0.139 1.00 0.00 O ATOM 414 CB PHE A 30 4.531 -1.805 2.723 1.00 0.00 C ATOM 415 CG PHE A 30 4.884 -2.175 4.135 1.00 0.00 C ATOM 416 CD1 PHE A 30 4.979 -1.201 5.116 1.00 0.00 C ATOM 417 CD2 PHE A 30 5.136 -3.492 4.477 1.00 0.00 C ATOM 418 CE1 PHE A 30 5.312 -1.536 6.412 1.00 0.00 C ATOM 419 CE2 PHE A 30 5.470 -3.833 5.773 1.00 0.00 C ATOM 420 CZ PHE A 30 5.561 -2.852 6.743 1.00 0.00 C ATOM 0 H PHE A 30 2.277 -3.086 1.273 1.00 0.00 H new ATOM 0 HA PHE A 30 2.654 -1.102 3.370 1.00 0.00 H new ATOM 0 HB2 PHE A 30 4.894 -2.585 2.054 1.00 0.00 H new ATOM 0 HB3 PHE A 30 5.056 -0.887 2.458 1.00 0.00 H new ATOM 0 HD1 PHE A 30 4.790 -0.168 4.863 1.00 0.00 H new ATOM 0 HD2 PHE A 30 5.071 -4.262 3.722 1.00 0.00 H new ATOM 0 HE1 PHE A 30 5.378 -0.768 7.168 1.00 0.00 H new ATOM 0 HE2 PHE A 30 5.660 -4.865 6.029 1.00 0.00 H new ATOM 0 HZ PHE A 30 5.826 -3.115 7.756 1.00 0.00 H new ATOM 430 N CYS A 31 2.729 0.508 1.318 1.00 0.00 N ATOM 431 CA CYS A 31 2.458 1.334 0.156 1.00 0.00 C ATOM 432 C CYS A 31 3.537 1.118 -0.897 1.00 0.00 C ATOM 433 O CYS A 31 4.702 1.473 -0.690 1.00 0.00 O ATOM 434 CB CYS A 31 2.376 2.808 0.546 1.00 0.00 C ATOM 435 SG CYS A 31 1.522 3.830 -0.688 1.00 0.00 S ATOM 0 H CYS A 31 2.848 1.023 2.190 1.00 0.00 H new ATOM 0 HA CYS A 31 1.494 1.043 -0.262 1.00 0.00 H new ATOM 0 HB2 CYS A 31 1.859 2.896 1.501 1.00 0.00 H new ATOM 0 HB3 CYS A 31 3.384 3.195 0.693 1.00 0.00 H new ATOM 440 N LEU A 32 3.146 0.500 -2.009 1.00 0.00 N ATOM 441 CA LEU A 32 4.085 0.125 -3.051 1.00 0.00 C ATOM 442 C LEU A 32 4.554 1.354 -3.820 1.00 0.00 C ATOM 443 O LEU A 32 5.742 1.511 -4.100 1.00 0.00 O ATOM 444 CB LEU A 32 3.441 -0.880 -4.007 1.00 0.00 C ATOM 445 CG LEU A 32 4.413 -1.563 -4.968 1.00 0.00 C ATOM 446 CD1 LEU A 32 5.311 -2.535 -4.221 1.00 0.00 C ATOM 447 CD2 LEU A 32 3.655 -2.267 -6.075 1.00 0.00 C ATOM 0 H LEU A 32 2.178 0.249 -2.208 1.00 0.00 H new ATOM 0 HA LEU A 32 4.952 -0.340 -2.581 1.00 0.00 H new ATOM 0 HB2 LEU A 32 2.934 -1.646 -3.420 1.00 0.00 H new ATOM 0 HB3 LEU A 32 2.676 -0.367 -4.590 1.00 0.00 H new ATOM 0 HG LEU A 32 5.046 -0.800 -5.421 1.00 0.00 H new ATOM 0 HD11 LEU A 32 5.996 -3.011 -4.923 1.00 0.00 H new ATOM 0 HD12 LEU A 32 5.883 -1.995 -3.466 1.00 0.00 H new ATOM 0 HD13 LEU A 32 4.700 -3.297 -3.737 1.00 0.00 H new ATOM 0 HD21 LEU A 32 4.362 -2.748 -6.751 1.00 0.00 H new ATOM 0 HD22 LEU A 32 2.996 -3.020 -5.643 1.00 0.00 H new ATOM 0 HD23 LEU A 32 3.061 -1.540 -6.629 1.00 0.00 H new ATOM 459 N TYR A 33 3.615 2.221 -4.158 1.00 0.00 N ATOM 460 CA TYR A 33 3.928 3.445 -4.877 1.00 0.00 C ATOM 461 C TYR A 33 3.408 4.654 -4.109 1.00 0.00 C ATOM 462 O TYR A 33 4.225 5.371 -3.499 1.00 0.00 O ATOM 463 CB TYR A 33 3.319 3.422 -6.282 1.00 0.00 C ATOM 464 CG TYR A 33 3.836 2.318 -7.168 1.00 0.00 C ATOM 465 CD1 TYR A 33 5.123 2.359 -7.674 1.00 0.00 C ATOM 466 CD2 TYR A 33 3.030 1.240 -7.502 1.00 0.00 C ATOM 467 CE1 TYR A 33 5.598 1.354 -8.490 1.00 0.00 C ATOM 468 CE2 TYR A 33 3.494 0.231 -8.316 1.00 0.00 C ATOM 469 CZ TYR A 33 4.780 0.290 -8.809 1.00 0.00 C ATOM 470 OH TYR A 33 5.253 -0.718 -9.619 1.00 0.00 O ATOM 471 OXT TYR A 33 2.178 4.878 -4.114 1.00 0.00 O ATOM 0 H TYR A 33 2.625 2.099 -3.945 1.00 0.00 H new ATOM 0 HA TYR A 33 5.012 3.517 -4.969 1.00 0.00 H new ATOM 0 HB2 TYR A 33 2.237 3.324 -6.194 1.00 0.00 H new ATOM 0 HB3 TYR A 33 3.514 4.380 -6.765 1.00 0.00 H new ATOM 0 HD1 TYR A 33 5.766 3.191 -7.426 1.00 0.00 H new ATOM 0 HD2 TYR A 33 2.022 1.191 -7.117 1.00 0.00 H new ATOM 0 HE1 TYR A 33 6.605 1.400 -8.877 1.00 0.00 H new ATOM 0 HE2 TYR A 33 2.854 -0.602 -8.567 1.00 0.00 H new ATOM 0 HH TYR A 33 4.553 -1.392 -9.745 1.00 0.00 H new TER 481 TYR A 33