USER MOD reduce.3.24.130724 H: found=0, std=0, add=373, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 373 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 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 158:sc= -0.274 (180deg=-0.98) USER MOD Single : A 2 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0216) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 47:sc= 0.0269 USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 LYS NZ :NH3+ -132:sc= 0.491 (180deg=0.00128) USER MOD Single : A 18 LYS NZ :NH3+ 159:sc= -0.746 (180deg=-2.14!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 146:sc= -0.279 (180deg=-1.26!) USER MOD Single : A 30 LYS NZ :NH3+ -139:sc= -0.199 (180deg=-1.92!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 ASN :FLIP amide:sc= -0.461 F(o=-1.1,f=-0.46) USER MOD Single : A 35 ASN : amide:sc= -0.237 K(o=-0.24,f=-2.4!) USER MOD Single : A 40 TYR OH : rot -174:sc= 0.434 USER MOD Single : A 41 SER OG : rot 180:sc= -1.13 USER MOD Single : A 43 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.000968) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -21.836 -9.789 -4.575 1.00 0.00 N ATOM 2 CA MET A 1 -21.226 -9.745 -5.901 1.00 0.00 C ATOM 3 C MET A 1 -20.704 -8.361 -6.211 1.00 0.00 C ATOM 4 O MET A 1 -21.343 -7.343 -5.915 1.00 0.00 O ATOM 5 CB MET A 1 -22.256 -10.202 -6.971 1.00 0.00 C ATOM 6 CG MET A 1 -23.739 -9.935 -6.635 1.00 0.00 C ATOM 7 SD MET A 1 -24.606 -9.370 -8.108 1.00 0.00 S ATOM 8 CE MET A 1 -26.144 -8.856 -7.331 1.00 0.00 C ATOM 0 H1 MET A 1 -22.496 -10.591 -4.523 1.00 0.00 H new ATOM 0 H2 MET A 1 -21.094 -9.904 -3.855 1.00 0.00 H new ATOM 0 H3 MET A 1 -22.353 -8.903 -4.401 1.00 0.00 H new ATOM 0 HA MET A 1 -20.377 -10.428 -5.918 1.00 0.00 H new ATOM 0 HB2 MET A 1 -22.021 -9.703 -7.911 1.00 0.00 H new ATOM 0 HB3 MET A 1 -22.128 -11.272 -7.138 1.00 0.00 H new ATOM 0 HG2 MET A 1 -24.204 -10.844 -6.254 1.00 0.00 H new ATOM 0 HG3 MET A 1 -23.814 -9.185 -5.848 1.00 0.00 H new ATOM 0 HE1 MET A 1 -26.824 -8.470 -8.090 1.00 0.00 H new ATOM 0 HE2 MET A 1 -26.603 -9.710 -6.833 1.00 0.00 H new ATOM 0 HE3 MET A 1 -25.938 -8.076 -6.598 1.00 0.00 H new ATOM 20 N LYS A 2 -19.517 -8.299 -6.786 1.00 0.00 N ATOM 21 CA LYS A 2 -18.876 -7.025 -7.101 1.00 0.00 C ATOM 22 C LYS A 2 -18.549 -6.254 -5.842 1.00 0.00 C ATOM 23 O LYS A 2 -19.384 -5.525 -5.292 1.00 0.00 O ATOM 24 CB LYS A 2 -19.802 -6.195 -8.032 1.00 0.00 C ATOM 25 CG LYS A 2 -19.064 -5.051 -8.771 1.00 0.00 C ATOM 26 CD LYS A 2 -19.375 -4.940 -10.266 1.00 0.00 C ATOM 27 CE LYS A 2 -18.872 -3.589 -10.789 1.00 0.00 C ATOM 28 NZ LYS A 2 -17.399 -3.605 -10.851 1.00 0.00 N ATOM 0 H LYS A 2 -18.970 -9.119 -7.048 1.00 0.00 H new ATOM 0 HA LYS A 2 -17.936 -7.222 -7.616 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -20.256 -6.859 -8.767 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -20.614 -5.772 -7.441 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -19.318 -4.106 -8.291 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -17.990 -5.193 -8.648 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -18.897 -5.755 -10.810 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -20.448 -5.031 -10.434 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -19.286 -3.392 -11.778 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -19.211 -2.785 -10.136 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -17.059 -2.715 -11.269 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -17.012 -3.706 -9.891 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -17.085 -4.405 -11.437 1.00 0.00 H new ATOM 42 N LEU A 3 -17.338 -6.429 -5.348 1.00 0.00 N ATOM 43 CA LEU A 3 -16.803 -5.640 -4.242 1.00 0.00 C ATOM 44 C LEU A 3 -17.464 -6.001 -2.929 1.00 0.00 C ATOM 45 O LEU A 3 -18.691 -6.081 -2.796 1.00 0.00 O ATOM 46 CB LEU A 3 -16.937 -4.116 -4.532 1.00 0.00 C ATOM 47 CG LEU A 3 -15.683 -3.364 -5.058 1.00 0.00 C ATOM 48 CD1 LEU A 3 -15.014 -2.588 -3.916 1.00 0.00 C ATOM 49 CD2 LEU A 3 -14.660 -4.306 -5.714 1.00 0.00 C ATOM 0 H LEU A 3 -16.687 -7.129 -5.703 1.00 0.00 H new ATOM 0 HA LEU A 3 -15.743 -5.878 -4.151 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -17.737 -3.983 -5.260 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -17.259 -3.627 -3.612 1.00 0.00 H new ATOM 0 HG LEU A 3 -16.028 -2.672 -5.826 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -14.137 -2.065 -4.297 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -15.718 -1.864 -3.506 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -14.711 -3.283 -3.133 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -13.805 -3.728 -6.063 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -14.326 -5.044 -4.985 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -15.124 -4.815 -6.559 1.00 0.00 H new ATOM 61 N LEU A 4 -16.644 -6.199 -1.908 1.00 0.00 N ATOM 62 CA LEU A 4 -17.124 -6.628 -0.598 1.00 0.00 C ATOM 63 C LEU A 4 -16.887 -5.560 0.445 1.00 0.00 C ATOM 64 O LEU A 4 -15.757 -5.321 0.888 1.00 0.00 O ATOM 65 CB LEU A 4 -16.453 -7.968 -0.181 1.00 0.00 C ATOM 66 CG LEU A 4 -15.443 -8.618 -1.166 1.00 0.00 C ATOM 67 CD1 LEU A 4 -14.660 -9.733 -0.459 1.00 0.00 C ATOM 68 CD2 LEU A 4 -16.121 -9.178 -2.427 1.00 0.00 C ATOM 0 H LEU A 4 -15.634 -6.069 -1.960 1.00 0.00 H new ATOM 0 HA LEU A 4 -18.199 -6.791 -0.669 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -15.937 -7.802 0.765 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -17.245 -8.692 0.011 1.00 0.00 H new ATOM 0 HG LEU A 4 -14.762 -7.830 -1.488 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -13.955 -10.182 -1.158 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -14.115 -9.315 0.387 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -15.353 -10.495 -0.103 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -15.368 -9.620 -3.079 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -16.847 -9.940 -2.142 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -16.630 -8.372 -2.955 1.00 0.00 H new ATOM 80 N SER A 5 -17.957 -4.918 0.877 1.00 0.00 N ATOM 81 CA SER A 5 -17.860 -3.789 1.798 1.00 0.00 C ATOM 82 C SER A 5 -16.993 -2.693 1.221 1.00 0.00 C ATOM 83 O SER A 5 -16.491 -2.786 0.093 1.00 0.00 O ATOM 84 CB SER A 5 -17.347 -4.252 3.185 1.00 0.00 C ATOM 85 OG SER A 5 -18.298 -4.032 4.232 1.00 0.00 O ATOM 0 H SER A 5 -18.911 -5.157 0.606 1.00 0.00 H new ATOM 0 HA SER A 5 -18.859 -3.375 1.938 1.00 0.00 H new ATOM 0 HB2 SER A 5 -17.102 -5.313 3.141 1.00 0.00 H new ATOM 0 HB3 SER A 5 -16.425 -3.722 3.421 1.00 0.00 H new ATOM 0 HG SER A 5 -17.925 -4.343 5.083 1.00 0.00 H new ATOM 91 N SER A 6 -16.779 -1.647 1.997 1.00 0.00 N ATOM 92 CA SER A 6 -16.100 -0.449 1.511 1.00 0.00 C ATOM 93 C SER A 6 -14.844 -0.168 2.305 1.00 0.00 C ATOM 94 O SER A 6 -14.880 0.396 3.405 1.00 0.00 O ATOM 95 CB SER A 6 -17.060 0.768 1.521 1.00 0.00 C ATOM 96 OG SER A 6 -17.774 0.904 2.755 1.00 0.00 O ATOM 0 H SER A 6 -17.066 -1.598 2.975 1.00 0.00 H new ATOM 0 HA SER A 6 -15.797 -0.629 0.479 1.00 0.00 H new ATOM 0 HB2 SER A 6 -16.488 1.677 1.336 1.00 0.00 H new ATOM 0 HB3 SER A 6 -17.774 0.668 0.703 1.00 0.00 H new ATOM 0 HG SER A 6 -17.150 0.814 3.505 1.00 0.00 H new ATOM 102 N ILE A 7 -13.708 -0.518 1.738 1.00 0.00 N ATOM 103 CA ILE A 7 -12.403 -0.477 2.410 1.00 0.00 C ATOM 104 C ILE A 7 -11.466 -1.458 1.733 1.00 0.00 C ATOM 105 O ILE A 7 -11.885 -2.584 1.387 1.00 0.00 O ATOM 106 CB ILE A 7 -12.474 -0.747 3.970 1.00 0.00 C ATOM 107 CG1 ILE A 7 -12.405 0.539 4.855 1.00 0.00 C ATOM 108 CG2 ILE A 7 -11.372 -1.734 4.466 1.00 0.00 C ATOM 109 CD1 ILE A 7 -10.995 1.122 5.090 1.00 0.00 C ATOM 0 H ILE A 7 -13.653 -0.848 0.775 1.00 0.00 H new ATOM 0 HA ILE A 7 -12.023 0.540 2.313 1.00 0.00 H new ATOM 0 HB ILE A 7 -13.460 -1.194 4.094 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -13.023 1.309 4.392 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -12.850 0.314 5.824 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -11.471 -1.880 5.542 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -11.486 -2.692 3.958 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -10.388 -1.321 4.245 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -11.069 2.011 5.716 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -10.372 0.378 5.587 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -10.547 1.389 4.133 1.00 0.00 H new ATOM 121 N GLU A 8 -10.216 -1.104 1.521 1.00 0.00 N ATOM 122 CA GLU A 8 -9.302 -1.908 0.717 1.00 0.00 C ATOM 123 C GLU A 8 -7.870 -1.455 0.907 1.00 0.00 C ATOM 124 O GLU A 8 -7.535 -0.273 0.761 1.00 0.00 O ATOM 125 CB GLU A 8 -9.735 -1.809 -0.771 1.00 0.00 C ATOM 126 CG GLU A 8 -9.711 -0.392 -1.433 1.00 0.00 C ATOM 127 CD GLU A 8 -10.867 0.568 -1.140 1.00 0.00 C ATOM 128 OE1 GLU A 8 -11.965 0.195 -1.614 1.00 0.00 O ATOM 129 OE2 GLU A 8 -10.728 1.603 -0.502 1.00 0.00 O ATOM 0 H GLU A 8 -9.799 -0.253 1.898 1.00 0.00 H new ATOM 0 HA GLU A 8 -9.348 -2.949 1.038 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -9.089 -2.465 -1.355 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -10.748 -2.203 -0.854 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -8.786 0.100 -1.131 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -9.660 -0.531 -2.513 1.00 0.00 H new ATOM 136 N GLN A 9 -7.013 -2.389 1.272 1.00 0.00 N ATOM 137 CA GLN A 9 -5.612 -2.112 1.575 1.00 0.00 C ATOM 138 C GLN A 9 -4.973 -1.245 0.517 1.00 0.00 C ATOM 139 O GLN A 9 -5.375 -1.229 -0.653 1.00 0.00 O ATOM 140 CB GLN A 9 -4.862 -3.459 1.700 1.00 0.00 C ATOM 141 CG GLN A 9 -4.282 -3.792 3.114 1.00 0.00 C ATOM 142 CD GLN A 9 -4.994 -4.824 3.996 1.00 0.00 C ATOM 143 OE1 GLN A 9 -4.841 -6.022 3.814 1.00 0.00 O ATOM 144 NE2 GLN A 9 -5.802 -4.428 4.946 1.00 0.00 N ATOM 0 H GLN A 9 -7.267 -3.372 1.369 1.00 0.00 H new ATOM 0 HA GLN A 9 -5.554 -1.561 2.513 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -5.543 -4.260 1.411 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -4.042 -3.463 0.982 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -3.256 -4.133 2.975 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -4.234 -2.859 3.676 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -5.943 -3.432 5.113 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -6.291 -5.116 5.519 1.00 0.00 H new ATOM 153 N ALA A 10 -3.940 -0.519 0.911 1.00 0.00 N ATOM 154 CA ALA A 10 -3.113 0.239 -0.035 1.00 0.00 C ATOM 155 C ALA A 10 -1.997 0.945 0.698 1.00 0.00 C ATOM 156 O ALA A 10 -2.231 1.510 1.794 1.00 0.00 O ATOM 157 CB ALA A 10 -4.027 1.218 -0.794 1.00 0.00 C ATOM 0 H ALA A 10 -3.647 -0.433 1.884 1.00 0.00 H new ATOM 0 HA ALA A 10 -2.639 -0.426 -0.757 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -3.433 1.794 -1.504 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -4.793 0.659 -1.331 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -4.502 1.896 -0.085 1.00 0.00 H new ATOM 163 N CYS A 11 -0.794 0.983 0.167 1.00 0.00 N ATOM 164 CA CYS A 11 0.371 1.469 0.901 1.00 0.00 C ATOM 165 C CYS A 11 0.366 2.976 1.035 1.00 0.00 C ATOM 166 O CYS A 11 -0.447 3.695 0.441 1.00 0.00 O ATOM 167 CB CYS A 11 1.633 0.954 0.180 1.00 0.00 C ATOM 168 SG CYS A 11 1.848 1.781 -1.408 1.00 0.00 S ATOM 0 H CYS A 11 -0.588 0.680 -0.785 1.00 0.00 H new ATOM 0 HA CYS A 11 0.351 1.088 1.922 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.509 1.125 0.805 1.00 0.00 H new ATOM 0 HB3 CYS A 11 1.556 -0.122 0.027 1.00 0.00 H new ATOM 173 N ASP A 12 1.313 3.488 1.805 1.00 0.00 N ATOM 174 CA ASP A 12 1.425 4.921 2.065 1.00 0.00 C ATOM 175 C ASP A 12 1.872 5.691 0.841 1.00 0.00 C ATOM 176 O ASP A 12 1.476 6.849 0.637 1.00 0.00 O ATOM 177 CB ASP A 12 2.371 5.173 3.270 1.00 0.00 C ATOM 178 CG ASP A 12 2.054 6.387 4.154 1.00 0.00 C ATOM 179 OD1 ASP A 12 2.539 7.557 3.642 1.00 0.00 O ATOM 180 OD2 ASP A 12 1.482 6.310 5.119 1.00 0.00 O ATOM 0 H ASP A 12 2.027 2.926 2.269 1.00 0.00 H new ATOM 0 HA ASP A 12 0.432 5.293 2.318 1.00 0.00 H new ATOM 0 HB2 ASP A 12 2.365 4.283 3.899 1.00 0.00 H new ATOM 0 HB3 ASP A 12 3.386 5.286 2.888 1.00 0.00 H new ATOM 185 N ILE A 13 2.727 5.100 0.029 1.00 0.00 N ATOM 186 CA ILE A 13 3.307 5.774 -1.132 1.00 0.00 C ATOM 187 C ILE A 13 2.281 6.099 -2.192 1.00 0.00 C ATOM 188 O ILE A 13 2.431 7.052 -2.965 1.00 0.00 O ATOM 189 CB ILE A 13 4.495 4.922 -1.750 1.00 0.00 C ATOM 190 CG1 ILE A 13 5.875 5.196 -1.069 1.00 0.00 C ATOM 191 CG2 ILE A 13 4.671 5.119 -3.286 1.00 0.00 C ATOM 192 CD1 ILE A 13 6.188 6.696 -0.880 1.00 0.00 C ATOM 0 H ILE A 13 3.044 4.138 0.150 1.00 0.00 H new ATOM 0 HA ILE A 13 3.704 6.723 -0.772 1.00 0.00 H new ATOM 0 HB ILE A 13 4.192 3.894 -1.553 1.00 0.00 H new ATOM 0 HG12 ILE A 13 5.894 4.705 -0.096 1.00 0.00 H new ATOM 0 HG13 ILE A 13 6.663 4.743 -1.670 1.00 0.00 H new ATOM 0 HG21 ILE A 13 5.501 4.506 -3.639 1.00 0.00 H new ATOM 0 HG22 ILE A 13 3.756 4.821 -3.798 1.00 0.00 H new ATOM 0 HG23 ILE A 13 4.879 6.168 -3.497 1.00 0.00 H new ATOM 0 HD11 ILE A 13 7.161 6.807 -0.402 1.00 0.00 H new ATOM 0 HD12 ILE A 13 6.203 7.190 -1.852 1.00 0.00 H new ATOM 0 HD13 ILE A 13 5.421 7.151 -0.253 1.00 0.00 H new ATOM 204 N CYS A 14 1.263 5.266 -2.302 1.00 0.00 N ATOM 205 CA CYS A 14 0.203 5.463 -3.285 1.00 0.00 C ATOM 206 C CYS A 14 -0.769 6.522 -2.811 1.00 0.00 C ATOM 207 O CYS A 14 -1.377 7.266 -3.589 1.00 0.00 O ATOM 208 CB CYS A 14 -0.465 4.104 -3.577 1.00 0.00 C ATOM 209 SG CYS A 14 0.567 3.135 -4.715 1.00 0.00 S ATOM 0 H CYS A 14 1.144 4.438 -1.719 1.00 0.00 H new ATOM 0 HA CYS A 14 0.613 5.836 -4.224 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.610 3.554 -2.647 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.452 4.261 -4.012 1.00 0.00 H new ATOM 214 N ARG A 15 -0.960 6.583 -1.504 1.00 0.00 N ATOM 215 CA ARG A 15 -1.718 7.679 -0.898 1.00 0.00 C ATOM 216 C ARG A 15 -1.205 9.021 -1.368 1.00 0.00 C ATOM 217 O ARG A 15 -1.871 9.790 -2.080 1.00 0.00 O ATOM 218 CB ARG A 15 -1.652 7.545 0.648 1.00 0.00 C ATOM 219 CG ARG A 15 -2.970 7.058 1.313 1.00 0.00 C ATOM 220 CD ARG A 15 -3.150 5.538 1.218 1.00 0.00 C ATOM 221 NE ARG A 15 -4.535 5.254 0.765 1.00 0.00 N ATOM 222 CZ ARG A 15 -5.505 4.753 1.518 1.00 0.00 C ATOM 223 NH1 ARG A 15 -5.373 4.444 2.774 1.00 0.00 N ATOM 224 NH2 ARG A 15 -6.650 4.563 0.964 1.00 0.00 N ATOM 0 H ARG A 15 -0.606 5.894 -0.841 1.00 0.00 H new ATOM 0 HA ARG A 15 -2.760 7.618 -1.211 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -0.853 6.850 0.905 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -1.383 8.512 1.072 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -2.976 7.356 2.361 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -3.817 7.551 0.837 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -2.429 5.114 0.519 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -2.966 5.074 2.187 1.00 0.00 H new ATOM 0 HE ARG A 15 -4.760 5.462 -0.208 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -4.478 4.584 3.242 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -6.165 4.062 3.291 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -6.786 4.796 -0.020 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -7.423 4.179 1.508 1.00 0.00 H new ATOM 238 N LEU A 16 0.037 9.317 -1.033 1.00 0.00 N ATOM 239 CA LEU A 16 0.641 10.636 -1.193 1.00 0.00 C ATOM 240 C LEU A 16 0.739 11.003 -2.655 1.00 0.00 C ATOM 241 O LEU A 16 0.278 12.055 -3.113 1.00 0.00 O ATOM 242 CB LEU A 16 2.052 10.672 -0.530 1.00 0.00 C ATOM 243 CG LEU A 16 2.124 10.734 1.017 1.00 0.00 C ATOM 244 CD1 LEU A 16 3.584 10.898 1.471 1.00 0.00 C ATOM 245 CD2 LEU A 16 1.279 11.882 1.604 1.00 0.00 C ATOM 0 H LEU A 16 0.675 8.631 -0.630 1.00 0.00 H new ATOM 0 HA LEU A 16 0.003 11.367 -0.696 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.597 9.786 -0.855 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.585 11.537 -0.925 1.00 0.00 H new ATOM 0 HG LEU A 16 1.714 9.795 1.390 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.624 10.941 2.559 1.00 0.00 H new ATOM 0 HD12 LEU A 16 4.172 10.050 1.119 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.993 11.820 1.057 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.366 11.879 2.691 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.638 12.834 1.214 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.235 11.746 1.323 1.00 0.00 H new ATOM 257 N LYS A 17 1.342 10.103 -3.418 1.00 0.00 N ATOM 258 CA LYS A 17 1.640 10.365 -4.824 1.00 0.00 C ATOM 259 C LYS A 17 0.390 10.303 -5.673 1.00 0.00 C ATOM 260 O LYS A 17 0.342 10.809 -6.802 1.00 0.00 O ATOM 261 CB LYS A 17 2.702 9.351 -5.329 1.00 0.00 C ATOM 262 CG LYS A 17 4.072 9.490 -4.619 1.00 0.00 C ATOM 263 CD LYS A 17 5.154 10.200 -5.438 1.00 0.00 C ATOM 264 CE LYS A 17 5.477 9.363 -6.682 1.00 0.00 C ATOM 265 NZ LYS A 17 6.819 9.719 -7.177 1.00 0.00 N ATOM 0 H LYS A 17 1.636 9.183 -3.089 1.00 0.00 H new ATOM 0 HA LYS A 17 2.041 11.375 -4.912 1.00 0.00 H new ATOM 0 HB2 LYS A 17 2.326 8.339 -5.182 1.00 0.00 H new ATOM 0 HB3 LYS A 17 2.842 9.486 -6.402 1.00 0.00 H new ATOM 0 HG2 LYS A 17 3.928 10.034 -3.686 1.00 0.00 H new ATOM 0 HG3 LYS A 17 4.431 8.495 -4.355 1.00 0.00 H new ATOM 0 HD2 LYS A 17 4.812 11.192 -5.732 1.00 0.00 H new ATOM 0 HD3 LYS A 17 6.051 10.338 -4.835 1.00 0.00 H new ATOM 0 HE2 LYS A 17 5.437 8.301 -6.440 1.00 0.00 H new ATOM 0 HE3 LYS A 17 4.732 9.542 -7.457 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 6.778 9.883 -8.203 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 7.147 10.583 -6.701 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 7.480 8.942 -6.977 1.00 0.00 H new ATOM 279 N LYS A 18 -0.631 9.653 -5.151 1.00 0.00 N ATOM 280 CA LYS A 18 -1.828 9.351 -5.933 1.00 0.00 C ATOM 281 C LYS A 18 -1.447 8.514 -7.144 1.00 0.00 C ATOM 282 O LYS A 18 -1.418 8.948 -8.300 1.00 0.00 O ATOM 283 CB LYS A 18 -2.587 10.631 -6.370 1.00 0.00 C ATOM 284 CG LYS A 18 -3.482 11.215 -5.247 1.00 0.00 C ATOM 285 CD LYS A 18 -4.329 12.426 -5.644 1.00 0.00 C ATOM 286 CE LYS A 18 -5.599 11.937 -6.356 1.00 0.00 C ATOM 287 NZ LYS A 18 -6.072 10.699 -5.711 1.00 0.00 N ATOM 0 H LYS A 18 -0.662 9.320 -4.187 1.00 0.00 H new ATOM 0 HA LYS A 18 -2.509 8.786 -5.296 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -1.866 11.386 -6.682 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.205 10.402 -7.238 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -4.148 10.429 -4.891 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -2.845 11.498 -4.409 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -4.593 13.007 -4.760 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -3.760 13.085 -6.300 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -6.373 12.703 -6.311 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -5.392 11.755 -7.411 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -7.079 10.557 -5.928 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -5.524 9.890 -6.068 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -5.947 10.774 -4.681 1.00 0.00 H new ATOM 301 N LEU A 19 -1.111 7.268 -6.858 1.00 0.00 N ATOM 302 CA LEU A 19 -0.565 6.334 -7.834 1.00 0.00 C ATOM 303 C LEU A 19 -1.436 5.097 -7.934 1.00 0.00 C ATOM 304 O LEU A 19 -2.484 4.974 -7.287 1.00 0.00 O ATOM 305 CB LEU A 19 0.891 5.936 -7.456 1.00 0.00 C ATOM 306 CG LEU A 19 2.076 6.813 -7.942 1.00 0.00 C ATOM 307 CD1 LEU A 19 1.618 8.264 -8.148 1.00 0.00 C ATOM 308 CD2 LEU A 19 3.271 6.781 -6.974 1.00 0.00 C ATOM 0 H LEU A 19 -1.211 6.868 -5.925 1.00 0.00 H new ATOM 0 HA LEU A 19 -0.550 6.828 -8.805 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.944 5.889 -6.368 1.00 0.00 H new ATOM 0 HB3 LEU A 19 1.060 4.925 -7.827 1.00 0.00 H new ATOM 0 HG LEU A 19 2.410 6.392 -8.890 1.00 0.00 H new ATOM 0 HD11 LEU A 19 2.460 8.866 -8.489 1.00 0.00 H new ATOM 0 HD12 LEU A 19 0.825 8.293 -8.896 1.00 0.00 H new ATOM 0 HD13 LEU A 19 1.243 8.664 -7.206 1.00 0.00 H new ATOM 0 HD21 LEU A 19 4.071 7.411 -7.363 1.00 0.00 H new ATOM 0 HD22 LEU A 19 2.959 7.152 -5.998 1.00 0.00 H new ATOM 0 HD23 LEU A 19 3.631 5.757 -6.875 1.00 0.00 H new ATOM 320 N LYS A 20 -1.006 4.158 -8.757 1.00 0.00 N ATOM 321 CA LYS A 20 -1.642 2.846 -8.844 1.00 0.00 C ATOM 322 C LYS A 20 -1.038 1.879 -7.850 1.00 0.00 C ATOM 323 O LYS A 20 0.168 1.918 -7.563 1.00 0.00 O ATOM 324 CB LYS A 20 -1.508 2.299 -10.291 1.00 0.00 C ATOM 325 CG LYS A 20 -0.195 2.714 -11.001 1.00 0.00 C ATOM 326 CD LYS A 20 -0.372 3.692 -12.167 1.00 0.00 C ATOM 327 CE LYS A 20 0.415 4.976 -11.876 1.00 0.00 C ATOM 328 NZ LYS A 20 0.744 5.649 -13.146 1.00 0.00 N ATOM 0 H LYS A 20 -0.210 4.277 -9.383 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.698 2.953 -8.597 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.567 1.211 -10.264 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.355 2.649 -10.881 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.471 3.165 -10.266 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.300 1.816 -11.371 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.020 3.238 -13.094 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.428 3.923 -12.306 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.173 5.640 -11.242 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.328 4.740 -11.330 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.278 6.520 -12.949 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.321 5.015 -13.736 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.134 5.887 -13.650 1.00 0.00 H new ATOM 342 N CYS A 21 -1.845 0.970 -7.334 1.00 0.00 N ATOM 343 CA CYS A 21 -1.398 0.037 -6.300 1.00 0.00 C ATOM 344 C CYS A 21 -1.877 -1.372 -6.562 1.00 0.00 C ATOM 345 O CYS A 21 -2.779 -1.884 -5.877 1.00 0.00 O ATOM 346 CB CYS A 21 -1.877 0.571 -4.933 1.00 0.00 C ATOM 347 SG CYS A 21 -0.838 -0.017 -3.575 1.00 0.00 S ATOM 0 H CYS A 21 -2.819 0.853 -7.612 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.310 -0.023 -6.306 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.872 1.661 -4.948 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.907 0.259 -4.763 1.00 0.00 H new ATOM 352 N SER A 22 -1.328 -2.022 -7.571 1.00 0.00 N ATOM 353 CA SER A 22 -1.545 -3.448 -7.811 1.00 0.00 C ATOM 354 C SER A 22 -1.574 -4.275 -6.541 1.00 0.00 C ATOM 355 O SER A 22 -2.146 -5.381 -6.521 1.00 0.00 O ATOM 356 CB SER A 22 -0.484 -3.991 -8.804 1.00 0.00 C ATOM 357 OG SER A 22 0.836 -3.513 -8.525 1.00 0.00 O ATOM 0 H SER A 22 -0.714 -1.579 -8.255 1.00 0.00 H new ATOM 0 HA SER A 22 -2.537 -3.545 -8.252 1.00 0.00 H new ATOM 0 HB2 SER A 22 -0.485 -5.080 -8.769 1.00 0.00 H new ATOM 0 HB3 SER A 22 -0.762 -3.704 -9.818 1.00 0.00 H new ATOM 0 HG SER A 22 1.464 -3.886 -9.178 1.00 0.00 H new ATOM 363 N LYS A 23 -0.945 -3.815 -5.480 1.00 0.00 N ATOM 364 CA LYS A 23 -1.063 -4.379 -4.138 1.00 0.00 C ATOM 365 C LYS A 23 -0.103 -5.512 -3.863 1.00 0.00 C ATOM 366 O LYS A 23 -0.197 -6.155 -2.791 1.00 0.00 O ATOM 367 CB LYS A 23 -2.532 -4.840 -3.903 1.00 0.00 C ATOM 368 CG LYS A 23 -3.529 -3.661 -3.775 1.00 0.00 C ATOM 369 CD LYS A 23 -4.781 -3.775 -4.650 1.00 0.00 C ATOM 370 CE LYS A 23 -5.595 -2.479 -4.539 1.00 0.00 C ATOM 371 NZ LYS A 23 -7.022 -2.774 -4.764 1.00 0.00 N ATOM 0 H LYS A 23 -0.316 -3.013 -5.522 1.00 0.00 H new ATOM 0 HA LYS A 23 -0.792 -3.589 -3.437 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -2.841 -5.481 -4.729 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -2.576 -5.444 -2.997 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -3.838 -3.578 -2.733 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -3.010 -2.737 -4.028 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -4.499 -3.953 -5.688 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -5.384 -4.626 -4.333 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -5.456 -2.033 -3.554 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -5.243 -1.752 -5.271 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -7.574 -1.896 -4.689 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -7.147 -3.181 -5.713 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -7.353 -3.453 -4.049 1.00 0.00 H new ATOM 385 N GLU A 24 0.795 -5.832 -4.772 1.00 0.00 N ATOM 386 CA GLU A 24 1.874 -6.775 -4.490 1.00 0.00 C ATOM 387 C GLU A 24 2.523 -6.486 -3.146 1.00 0.00 C ATOM 388 O GLU A 24 2.434 -5.387 -2.586 1.00 0.00 O ATOM 389 CB GLU A 24 2.939 -6.773 -5.624 1.00 0.00 C ATOM 390 CG GLU A 24 3.259 -5.435 -6.375 1.00 0.00 C ATOM 391 CD GLU A 24 4.376 -5.452 -7.419 1.00 0.00 C ATOM 392 OE1 GLU A 24 5.624 -5.582 -6.880 1.00 0.00 O ATOM 393 OE2 GLU A 24 4.191 -5.366 -8.526 1.00 0.00 O ATOM 0 H GLU A 24 0.804 -5.454 -5.719 1.00 0.00 H new ATOM 0 HA GLU A 24 1.431 -7.770 -4.445 1.00 0.00 H new ATOM 0 HB2 GLU A 24 3.872 -7.140 -5.197 1.00 0.00 H new ATOM 0 HB3 GLU A 24 2.623 -7.500 -6.372 1.00 0.00 H new ATOM 0 HG2 GLU A 24 2.346 -5.101 -6.867 1.00 0.00 H new ATOM 0 HG3 GLU A 24 3.511 -4.683 -5.627 1.00 0.00 H new ATOM 400 N LYS A 25 3.164 -7.506 -2.602 1.00 0.00 N ATOM 401 CA LYS A 25 3.645 -7.475 -1.224 1.00 0.00 C ATOM 402 C LYS A 25 5.027 -8.074 -1.086 1.00 0.00 C ATOM 403 O LYS A 25 5.379 -9.052 -1.770 1.00 0.00 O ATOM 404 CB LYS A 25 2.636 -8.249 -0.324 1.00 0.00 C ATOM 405 CG LYS A 25 1.230 -7.603 -0.263 1.00 0.00 C ATOM 406 CD LYS A 25 0.237 -8.315 0.662 1.00 0.00 C ATOM 407 CE LYS A 25 -0.866 -8.971 -0.179 1.00 0.00 C ATOM 408 NZ LYS A 25 -2.075 -8.130 -0.145 1.00 0.00 N ATOM 0 H LYS A 25 3.367 -8.375 -3.096 1.00 0.00 H new ATOM 0 HA LYS A 25 3.717 -6.434 -0.911 1.00 0.00 H new ATOM 0 HB2 LYS A 25 2.541 -9.269 -0.695 1.00 0.00 H new ATOM 0 HB3 LYS A 25 3.040 -8.314 0.686 1.00 0.00 H new ATOM 0 HG2 LYS A 25 1.334 -6.569 0.066 1.00 0.00 H new ATOM 0 HG3 LYS A 25 0.813 -7.577 -1.270 1.00 0.00 H new ATOM 0 HD2 LYS A 25 0.753 -9.069 1.256 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -0.200 -7.602 1.362 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -0.527 -9.098 -1.207 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -1.090 -9.965 0.208 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -2.823 -8.574 -0.715 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -2.401 -8.031 0.837 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -1.855 -7.191 -0.534 1.00 0.00 H new ATOM 422 N PRO A 26 5.829 -7.522 -0.199 1.00 0.00 N ATOM 423 CA PRO A 26 5.529 -6.285 0.652 1.00 0.00 C ATOM 424 C PRO A 26 5.403 -4.983 -0.108 1.00 0.00 C ATOM 425 O PRO A 26 4.466 -4.187 0.128 1.00 0.00 O ATOM 426 CB PRO A 26 6.688 -6.152 1.632 1.00 0.00 C ATOM 427 CG PRO A 26 7.843 -6.745 0.803 1.00 0.00 C ATOM 428 CD PRO A 26 7.193 -7.982 0.166 1.00 0.00 C ATOM 0 HA PRO A 26 4.555 -6.441 1.115 1.00 0.00 H new ATOM 0 HB2 PRO A 26 6.873 -5.115 1.914 1.00 0.00 H new ATOM 0 HB3 PRO A 26 6.514 -6.707 2.554 1.00 0.00 H new ATOM 0 HG2 PRO A 26 8.205 -6.044 0.051 1.00 0.00 H new ATOM 0 HG3 PRO A 26 8.696 -7.011 1.427 1.00 0.00 H new ATOM 0 HD2 PRO A 26 7.748 -8.319 -0.709 1.00 0.00 H new ATOM 0 HD3 PRO A 26 7.159 -8.819 0.863 1.00 0.00 H new ATOM 436 N LYS A 27 6.324 -4.690 -1.004 1.00 0.00 N ATOM 437 CA LYS A 27 6.308 -3.447 -1.775 1.00 0.00 C ATOM 438 C LYS A 27 5.635 -3.671 -3.109 1.00 0.00 C ATOM 439 O LYS A 27 5.914 -4.656 -3.811 1.00 0.00 O ATOM 440 CB LYS A 27 7.754 -2.904 -1.949 1.00 0.00 C ATOM 441 CG LYS A 27 8.497 -2.715 -0.600 1.00 0.00 C ATOM 442 CD LYS A 27 9.238 -1.382 -0.467 1.00 0.00 C ATOM 443 CE LYS A 27 10.544 -1.615 0.310 1.00 0.00 C ATOM 444 NZ LYS A 27 11.421 -2.508 -0.468 1.00 0.00 N ATOM 0 H LYS A 27 7.109 -5.303 -1.224 1.00 0.00 H new ATOM 0 HA LYS A 27 5.734 -2.696 -1.233 1.00 0.00 H new ATOM 0 HB2 LYS A 27 8.321 -3.591 -2.577 1.00 0.00 H new ATOM 0 HB3 LYS A 27 7.717 -1.949 -2.474 1.00 0.00 H new ATOM 0 HG2 LYS A 27 7.776 -2.798 0.213 1.00 0.00 H new ATOM 0 HG3 LYS A 27 9.212 -3.528 -0.476 1.00 0.00 H new ATOM 0 HD2 LYS A 27 9.454 -0.971 -1.453 1.00 0.00 H new ATOM 0 HD3 LYS A 27 8.615 -0.654 0.053 1.00 0.00 H new ATOM 0 HE2 LYS A 27 11.045 -0.665 0.495 1.00 0.00 H new ATOM 0 HE3 LYS A 27 10.328 -2.056 1.283 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 12.414 -2.241 -0.312 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 11.275 -3.491 -0.162 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 11.194 -2.423 -1.479 1.00 0.00 H new ATOM 458 N CYS A 28 4.714 -2.784 -3.456 1.00 0.00 N ATOM 459 CA CYS A 28 4.103 -2.828 -4.779 1.00 0.00 C ATOM 460 C CYS A 28 5.172 -2.768 -5.851 1.00 0.00 C ATOM 461 O CYS A 28 6.382 -2.712 -5.590 1.00 0.00 O ATOM 462 CB CYS A 28 3.075 -1.681 -4.959 1.00 0.00 C ATOM 463 SG CYS A 28 3.539 -0.084 -4.254 1.00 0.00 S ATOM 0 H CYS A 28 4.376 -2.035 -2.851 1.00 0.00 H new ATOM 0 HA CYS A 28 3.565 -3.771 -4.877 1.00 0.00 H new ATOM 0 HB2 CYS A 28 2.894 -1.546 -6.025 1.00 0.00 H new ATOM 0 HB3 CYS A 28 2.131 -1.993 -4.512 1.00 0.00 H new ATOM 468 N ALA A 29 4.730 -2.729 -7.096 1.00 0.00 N ATOM 469 CA ALA A 29 5.612 -2.471 -8.230 1.00 0.00 C ATOM 470 C ALA A 29 6.220 -1.086 -8.103 1.00 0.00 C ATOM 471 O ALA A 29 7.388 -0.830 -8.413 1.00 0.00 O ATOM 472 CB ALA A 29 4.771 -2.606 -9.509 1.00 0.00 C ATOM 0 H ALA A 29 3.754 -2.874 -7.353 1.00 0.00 H new ATOM 0 HA ALA A 29 6.437 -3.183 -8.261 1.00 0.00 H new ATOM 0 HB1 ALA A 29 5.400 -2.419 -10.379 1.00 0.00 H new ATOM 0 HB2 ALA A 29 4.359 -3.613 -9.569 1.00 0.00 H new ATOM 0 HB3 ALA A 29 3.957 -1.881 -9.487 1.00 0.00 H new ATOM 478 N LYS A 30 5.393 -0.145 -7.680 1.00 0.00 N ATOM 479 CA LYS A 30 5.789 1.232 -7.404 1.00 0.00 C ATOM 480 C LYS A 30 7.071 1.368 -6.607 1.00 0.00 C ATOM 481 O LYS A 30 8.106 1.822 -7.107 1.00 0.00 O ATOM 482 CB LYS A 30 4.642 1.922 -6.594 1.00 0.00 C ATOM 483 CG LYS A 30 4.347 3.388 -6.982 1.00 0.00 C ATOM 484 CD LYS A 30 5.070 3.910 -8.224 1.00 0.00 C ATOM 485 CE LYS A 30 4.112 4.762 -9.064 1.00 0.00 C ATOM 486 NZ LYS A 30 3.478 3.925 -10.098 1.00 0.00 N ATOM 0 H LYS A 30 4.402 -0.319 -7.514 1.00 0.00 H new ATOM 0 HA LYS A 30 5.969 1.700 -8.372 1.00 0.00 H new ATOM 0 HB2 LYS A 30 3.729 1.340 -6.721 1.00 0.00 H new ATOM 0 HB3 LYS A 30 4.897 1.888 -5.535 1.00 0.00 H new ATOM 0 HG2 LYS A 30 3.274 3.492 -7.140 1.00 0.00 H new ATOM 0 HG3 LYS A 30 4.609 4.026 -6.138 1.00 0.00 H new ATOM 0 HD2 LYS A 30 5.936 4.503 -7.929 1.00 0.00 H new ATOM 0 HD3 LYS A 30 5.443 3.075 -8.817 1.00 0.00 H new ATOM 0 HE2 LYS A 30 3.349 5.206 -8.424 1.00 0.00 H new ATOM 0 HE3 LYS A 30 4.655 5.584 -9.531 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 3.431 4.454 -10.992 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 4.039 3.060 -10.237 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 2.516 3.669 -9.796 1.00 0.00 H new ATOM 500 N CYS A 31 6.983 1.048 -5.327 1.00 0.00 N ATOM 501 CA CYS A 31 8.073 1.310 -4.388 1.00 0.00 C ATOM 502 C CYS A 31 9.331 0.595 -4.825 1.00 0.00 C ATOM 503 O CYS A 31 10.428 1.167 -4.850 1.00 0.00 O ATOM 504 CB CYS A 31 7.603 0.954 -2.960 1.00 0.00 C ATOM 505 SG CYS A 31 6.098 1.871 -2.552 1.00 0.00 S ATOM 0 H CYS A 31 6.166 0.604 -4.908 1.00 0.00 H new ATOM 0 HA CYS A 31 8.334 2.368 -4.380 1.00 0.00 H new ATOM 0 HB2 CYS A 31 7.416 -0.117 -2.887 1.00 0.00 H new ATOM 0 HB3 CYS A 31 8.388 1.190 -2.241 1.00 0.00 H new ATOM 510 N LEU A 32 9.176 -0.644 -5.246 1.00 0.00 N ATOM 511 CA LEU A 32 10.331 -1.456 -5.637 1.00 0.00 C ATOM 512 C LEU A 32 11.066 -0.786 -6.784 1.00 0.00 C ATOM 513 O LEU A 32 12.300 -0.801 -6.873 1.00 0.00 O ATOM 514 CB LEU A 32 9.872 -2.901 -5.980 1.00 0.00 C ATOM 515 CG LEU A 32 10.929 -3.936 -6.447 1.00 0.00 C ATOM 516 CD1 LEU A 32 11.179 -3.895 -7.963 1.00 0.00 C ATOM 517 CD2 LEU A 32 12.252 -3.711 -5.698 1.00 0.00 C ATOM 0 H LEU A 32 8.275 -1.115 -5.329 1.00 0.00 H new ATOM 0 HA LEU A 32 11.033 -1.533 -4.807 1.00 0.00 H new ATOM 0 HB2 LEU A 32 9.381 -3.308 -5.096 1.00 0.00 H new ATOM 0 HB3 LEU A 32 9.115 -2.829 -6.761 1.00 0.00 H new ATOM 0 HG LEU A 32 10.527 -4.922 -6.215 1.00 0.00 H new ATOM 0 HD11 LEU A 32 11.928 -4.641 -8.229 1.00 0.00 H new ATOM 0 HD12 LEU A 32 10.250 -4.109 -8.491 1.00 0.00 H new ATOM 0 HD13 LEU A 32 11.537 -2.905 -8.246 1.00 0.00 H new ATOM 0 HD21 LEU A 32 12.988 -4.442 -6.032 1.00 0.00 H new ATOM 0 HD22 LEU A 32 12.620 -2.706 -5.903 1.00 0.00 H new ATOM 0 HD23 LEU A 32 12.088 -3.825 -4.627 1.00 0.00 H new ATOM 529 N LYS A 33 10.304 -0.134 -7.641 1.00 0.00 N ATOM 530 CA LYS A 33 10.853 0.455 -8.864 1.00 0.00 C ATOM 531 C LYS A 33 11.596 1.745 -8.585 1.00 0.00 C ATOM 532 O LYS A 33 12.510 2.148 -9.316 1.00 0.00 O ATOM 533 CB LYS A 33 9.710 0.690 -9.889 1.00 0.00 C ATOM 534 CG LYS A 33 9.176 -0.623 -10.517 1.00 0.00 C ATOM 535 CD LYS A 33 9.107 -0.645 -12.046 1.00 0.00 C ATOM 536 CE LYS A 33 8.585 -2.013 -12.508 1.00 0.00 C ATOM 537 NZ LYS A 33 9.706 -2.966 -12.588 1.00 0.00 N ATOM 0 H LYS A 33 9.301 0.005 -7.520 1.00 0.00 H new ATOM 0 HA LYS A 33 11.576 -0.245 -9.283 1.00 0.00 H new ATOM 0 HB2 LYS A 33 8.889 1.210 -9.395 1.00 0.00 H new ATOM 0 HB3 LYS A 33 10.071 1.345 -10.682 1.00 0.00 H new ATOM 0 HG2 LYS A 33 9.810 -1.446 -10.188 1.00 0.00 H new ATOM 0 HG3 LYS A 33 8.177 -0.813 -10.123 1.00 0.00 H new ATOM 0 HD2 LYS A 33 8.450 0.148 -12.404 1.00 0.00 H new ATOM 0 HD3 LYS A 33 10.094 -0.457 -12.469 1.00 0.00 H new ATOM 0 HE2 LYS A 33 7.831 -2.380 -11.812 1.00 0.00 H new ATOM 0 HE3 LYS A 33 8.103 -1.920 -13.481 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 9.352 -3.893 -12.901 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 10.411 -2.617 -13.268 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 10.147 -3.062 -11.651 1.00 0.00 H new ATOM 551 N ASN A 34 11.213 2.414 -7.516 1.00 0.00 N ATOM 552 CA ASN A 34 11.826 3.673 -7.102 1.00 0.00 C ATOM 553 C ASN A 34 12.583 3.535 -5.802 1.00 0.00 C ATOM 554 O ASN A 34 13.064 4.537 -5.239 1.00 0.00 O ATOM 555 CB ASN A 34 10.707 4.752 -6.962 1.00 0.00 C ATOM 556 CG ASN A 34 10.326 5.531 -8.225 1.00 0.00 C ATOM 557 OD1 ASN A 34 9.118 5.408 -8.704 1.00 0.00 O flip ATOM 558 ND2 ASN A 34 11.124 6.248 -8.813 1.00 0.00 N flip ATOM 0 H ASN A 34 10.462 2.102 -6.901 1.00 0.00 H new ATOM 0 HA ASN A 34 12.549 3.971 -7.861 1.00 0.00 H new ATOM 0 HB2 ASN A 34 9.810 4.262 -6.584 1.00 0.00 H new ATOM 0 HB3 ASN A 34 11.022 5.469 -6.204 1.00 0.00 H new ATOM 0 HD21 ASN A 34 12.073 6.357 -8.454 1.00 0.00 H new ATOM 0 HD22 ASN A 34 10.841 6.737 -9.662 1.00 0.00 H new ATOM 565 N ASN A 35 12.742 2.324 -5.300 1.00 0.00 N ATOM 566 CA ASN A 35 13.292 2.106 -3.971 1.00 0.00 C ATOM 567 C ASN A 35 12.636 2.990 -2.943 1.00 0.00 C ATOM 568 O ASN A 35 13.127 4.073 -2.586 1.00 0.00 O ATOM 569 CB ASN A 35 14.881 2.368 -4.024 1.00 0.00 C ATOM 570 CG ASN A 35 15.651 2.129 -2.733 1.00 0.00 C ATOM 571 OD1 ASN A 35 15.011 1.782 -1.721 1.00 0.00 O ATOM 572 ND2 ASN A 35 16.938 2.241 -2.588 1.00 0.00 N ATOM 0 H ASN A 35 12.496 1.468 -5.797 1.00 0.00 H new ATOM 0 HA ASN A 35 13.095 1.077 -3.669 1.00 0.00 H new ATOM 0 HB2 ASN A 35 15.307 1.730 -4.798 1.00 0.00 H new ATOM 0 HB3 ASN A 35 15.047 3.400 -4.334 1.00 0.00 H new ATOM 0 HD21 ASN A 35 17.368 2.048 -1.683 1.00 0.00 H new ATOM 0 HD22 ASN A 35 17.518 2.522 -3.379 1.00 0.00 H new ATOM 579 N TRP A 36 11.498 2.556 -2.438 1.00 0.00 N ATOM 580 CA TRP A 36 10.695 3.309 -1.475 1.00 0.00 C ATOM 581 C TRP A 36 10.364 2.446 -0.280 1.00 0.00 C ATOM 582 O TRP A 36 10.667 1.238 -0.240 1.00 0.00 O ATOM 583 CB TRP A 36 9.389 3.769 -2.186 1.00 0.00 C ATOM 584 CG TRP A 36 9.553 4.937 -3.164 1.00 0.00 C ATOM 585 CD1 TRP A 36 10.617 5.862 -3.162 1.00 0.00 C ATOM 586 CD2 TRP A 36 8.724 5.313 -4.200 1.00 0.00 C ATOM 587 NE1 TRP A 36 10.463 6.830 -4.174 1.00 0.00 N ATOM 588 CE2 TRP A 36 9.281 6.470 -4.801 1.00 0.00 C ATOM 589 CE3 TRP A 36 7.536 4.732 -4.715 1.00 0.00 C ATOM 590 CZ2 TRP A 36 8.622 7.086 -5.887 1.00 0.00 C ATOM 591 CZ3 TRP A 36 6.938 5.326 -5.827 1.00 0.00 C ATOM 592 CH2 TRP A 36 7.457 6.500 -6.390 1.00 0.00 C ATOM 0 H TRP A 36 11.092 1.654 -2.686 1.00 0.00 H new ATOM 0 HA TRP A 36 11.253 4.175 -1.120 1.00 0.00 H new ATOM 0 HB2 TRP A 36 8.971 2.920 -2.727 1.00 0.00 H new ATOM 0 HB3 TRP A 36 8.661 4.053 -1.426 1.00 0.00 H new ATOM 0 HD1 TRP A 36 11.446 5.832 -2.471 1.00 0.00 H new ATOM 0 HE1 TRP A 36 11.078 7.613 -4.394 1.00 0.00 H new ATOM 0 HE3 TRP A 36 7.106 3.853 -4.258 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 9.011 7.995 -6.322 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 6.059 4.873 -6.262 1.00 0.00 H new ATOM 0 HH2 TRP A 36 6.949 6.959 -7.225 1.00 0.00 H new ATOM 603 N GLU A 37 9.710 3.022 0.710 1.00 0.00 N ATOM 604 CA GLU A 37 9.375 2.304 1.939 1.00 0.00 C ATOM 605 C GLU A 37 7.891 2.021 2.002 1.00 0.00 C ATOM 606 O GLU A 37 7.154 2.564 2.833 1.00 0.00 O ATOM 607 CB GLU A 37 9.859 3.151 3.148 1.00 0.00 C ATOM 608 CG GLU A 37 10.264 2.380 4.447 1.00 0.00 C ATOM 609 CD GLU A 37 9.234 2.226 5.569 1.00 0.00 C ATOM 610 OE1 GLU A 37 8.354 1.527 5.501 1.00 0.00 O ATOM 611 OE2 GLU A 37 9.485 3.010 6.654 1.00 0.00 O ATOM 0 H GLU A 37 9.395 3.992 0.693 1.00 0.00 H new ATOM 0 HA GLU A 37 9.877 1.337 1.962 1.00 0.00 H new ATOM 0 HB2 GLU A 37 10.716 3.741 2.825 1.00 0.00 H new ATOM 0 HB3 GLU A 37 9.067 3.854 3.406 1.00 0.00 H new ATOM 0 HG2 GLU A 37 10.581 1.380 4.151 1.00 0.00 H new ATOM 0 HG3 GLU A 37 11.137 2.879 4.868 1.00 0.00 H new ATOM 618 N CYS A 38 7.427 1.191 1.087 1.00 0.00 N ATOM 619 CA CYS A 38 6.052 0.702 1.064 1.00 0.00 C ATOM 620 C CYS A 38 5.529 0.426 2.458 1.00 0.00 C ATOM 621 O CYS A 38 5.865 -0.564 3.117 1.00 0.00 O ATOM 622 CB CYS A 38 5.971 -0.540 0.157 1.00 0.00 C ATOM 623 SG CYS A 38 4.225 -0.943 -0.151 1.00 0.00 S ATOM 0 H CYS A 38 8.000 0.829 0.325 1.00 0.00 H new ATOM 0 HA CYS A 38 5.406 1.478 0.652 1.00 0.00 H new ATOM 0 HB2 CYS A 38 6.485 -0.351 -0.786 1.00 0.00 H new ATOM 0 HB3 CYS A 38 6.473 -1.384 0.630 1.00 0.00 H new ATOM 628 N ARG A 39 4.688 1.330 2.932 1.00 0.00 N ATOM 629 CA ARG A 39 4.071 1.221 4.249 1.00 0.00 C ATOM 630 C ARG A 39 2.677 0.642 4.180 1.00 0.00 C ATOM 631 O ARG A 39 1.662 1.331 4.015 1.00 0.00 O ATOM 632 CB ARG A 39 4.060 2.627 4.915 1.00 0.00 C ATOM 633 CG ARG A 39 4.752 2.703 6.300 1.00 0.00 C ATOM 634 CD ARG A 39 5.923 3.694 6.322 1.00 0.00 C ATOM 635 NE ARG A 39 6.071 4.212 7.706 1.00 0.00 N ATOM 636 CZ ARG A 39 6.766 5.286 8.055 1.00 0.00 C ATOM 637 NH1 ARG A 39 7.421 6.039 7.222 1.00 0.00 N ATOM 638 NH2 ARG A 39 6.787 5.599 9.302 1.00 0.00 N ATOM 0 H ARG A 39 4.411 2.164 2.414 1.00 0.00 H new ATOM 0 HA ARG A 39 4.659 0.530 4.853 1.00 0.00 H new ATOM 0 HB2 ARG A 39 4.547 3.334 4.243 1.00 0.00 H new ATOM 0 HB3 ARG A 39 3.025 2.952 5.025 1.00 0.00 H new ATOM 0 HG2 ARG A 39 4.019 2.995 7.052 1.00 0.00 H new ATOM 0 HG3 ARG A 39 5.114 1.713 6.576 1.00 0.00 H new ATOM 0 HD2 ARG A 39 6.842 3.203 6.000 1.00 0.00 H new ATOM 0 HD3 ARG A 39 5.739 4.514 5.628 1.00 0.00 H new ATOM 0 HE ARG A 39 5.599 3.699 8.450 1.00 0.00 H new ATOM 0 HH11 ARG A 39 7.421 5.818 6.226 1.00 0.00 H new ATOM 0 HH12 ARG A 39 7.934 6.851 7.564 1.00 0.00 H new ATOM 0 HH21 ARG A 39 6.281 5.029 9.980 1.00 0.00 H new ATOM 0 HH22 ARG A 39 7.310 6.418 9.614 1.00 0.00 H new ATOM 652 N TYR A 40 2.592 -0.667 4.371 1.00 0.00 N ATOM 653 CA TYR A 40 1.322 -1.361 4.558 1.00 0.00 C ATOM 654 C TYR A 40 1.057 -1.607 6.026 1.00 0.00 C ATOM 655 O TYR A 40 0.151 -2.376 6.396 1.00 0.00 O ATOM 656 CB TYR A 40 1.338 -2.749 3.852 1.00 0.00 C ATOM 657 CG TYR A 40 1.222 -2.788 2.326 1.00 0.00 C ATOM 658 CD1 TYR A 40 0.381 -1.901 1.644 1.00 0.00 C ATOM 659 CD2 TYR A 40 1.860 -3.812 1.617 1.00 0.00 C ATOM 660 CE1 TYR A 40 0.177 -2.040 0.273 1.00 0.00 C ATOM 661 CE2 TYR A 40 1.653 -3.948 0.244 1.00 0.00 C ATOM 662 CZ TYR A 40 0.921 -2.982 -0.440 1.00 0.00 C ATOM 663 OH TYR A 40 0.927 -2.960 -1.808 1.00 0.00 O ATOM 0 H TYR A 40 3.405 -1.282 4.401 1.00 0.00 H new ATOM 0 HA TYR A 40 0.547 -0.725 4.130 1.00 0.00 H new ATOM 0 HB2 TYR A 40 2.265 -3.252 4.128 1.00 0.00 H new ATOM 0 HB3 TYR A 40 0.520 -3.341 4.263 1.00 0.00 H new ATOM 0 HD1 TYR A 40 -0.112 -1.105 2.183 1.00 0.00 H new ATOM 0 HD2 TYR A 40 2.514 -4.499 2.134 1.00 0.00 H new ATOM 0 HE1 TYR A 40 -0.551 -1.424 -0.234 1.00 0.00 H new ATOM 0 HE2 TYR A 40 2.058 -4.798 -0.285 1.00 0.00 H new ATOM 0 HH TYR A 40 1.414 -3.741 -2.146 1.00 0.00 H new ATOM 673 N SER A 41 1.804 -0.956 6.895 1.00 0.00 N ATOM 674 CA SER A 41 1.775 -1.263 8.323 1.00 0.00 C ATOM 675 C SER A 41 0.559 -0.670 8.991 1.00 0.00 C ATOM 676 O SER A 41 0.075 0.404 8.630 1.00 0.00 O ATOM 677 CB SER A 41 3.085 -0.796 9.010 1.00 0.00 C ATOM 678 OG SER A 41 3.404 -1.560 10.179 1.00 0.00 O ATOM 0 H SER A 41 2.445 -0.205 6.641 1.00 0.00 H new ATOM 0 HA SER A 41 1.705 -2.345 8.433 1.00 0.00 H new ATOM 0 HB2 SER A 41 3.908 -0.868 8.299 1.00 0.00 H new ATOM 0 HB3 SER A 41 2.991 0.255 9.283 1.00 0.00 H new ATOM 0 HG SER A 41 4.238 -1.226 10.571 1.00 0.00 H new ATOM 684 N PRO A 42 0.046 -1.368 9.987 1.00 0.00 N ATOM 685 CA PRO A 42 -1.142 -0.962 10.861 1.00 0.00 C ATOM 686 C PRO A 42 -0.832 -0.011 11.999 1.00 0.00 C ATOM 687 O PRO A 42 -1.737 0.626 12.560 1.00 0.00 O ATOM 688 CB PRO A 42 -1.668 -2.262 11.457 1.00 0.00 C ATOM 689 CG PRO A 42 -0.347 -3.010 11.707 1.00 0.00 C ATOM 690 CD PRO A 42 0.507 -2.690 10.475 1.00 0.00 C ATOM 0 HA PRO A 42 -1.845 -0.419 10.230 1.00 0.00 H new ATOM 0 HB2 PRO A 42 -2.232 -2.099 12.375 1.00 0.00 H new ATOM 0 HB3 PRO A 42 -2.324 -2.797 10.771 1.00 0.00 H new ATOM 0 HG2 PRO A 42 0.135 -2.671 12.624 1.00 0.00 H new ATOM 0 HG3 PRO A 42 -0.510 -4.083 11.810 1.00 0.00 H new ATOM 0 HD2 PRO A 42 1.566 -2.663 10.731 1.00 0.00 H new ATOM 0 HD3 PRO A 42 0.384 -3.453 9.707 1.00 0.00 H new ATOM 698 N LYS A 43 0.426 0.087 12.387 1.00 0.00 N ATOM 699 CA LYS A 43 0.846 0.922 13.508 1.00 0.00 C ATOM 700 C LYS A 43 0.398 0.326 14.822 1.00 0.00 C ATOM 701 O LYS A 43 -0.714 -0.274 14.946 1.00 0.00 O ATOM 702 CB LYS A 43 0.284 2.360 13.328 1.00 0.00 C ATOM 703 CG LYS A 43 0.349 2.872 11.867 1.00 0.00 C ATOM 704 CD LYS A 43 -0.308 4.235 11.634 1.00 0.00 C ATOM 705 CE LYS A 43 -0.702 4.361 10.156 1.00 0.00 C ATOM 706 NZ LYS A 43 -2.011 3.719 9.939 1.00 0.00 N ATOM 707 OXT LYS A 43 1.202 0.461 15.796 1.00 0.00 O ATOM 0 H LYS A 43 1.192 -0.411 11.934 1.00 0.00 H new ATOM 0 HA LYS A 43 1.935 0.970 13.524 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -0.752 2.381 13.666 1.00 0.00 H new ATOM 0 HB3 LYS A 43 0.842 3.042 13.969 1.00 0.00 H new ATOM 0 HG2 LYS A 43 1.394 2.932 11.564 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -0.129 2.138 11.218 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -1.189 4.340 12.267 1.00 0.00 H new ATOM 0 HD3 LYS A 43 0.380 5.035 11.909 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -0.749 5.412 9.869 1.00 0.00 H new ATOM 0 HE3 LYS A 43 0.054 3.892 9.526 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -2.185 3.622 8.918 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -2.014 2.778 10.381 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -2.759 4.303 10.364 1.00 0.00 H new TER 721 LYS A 43 HETATM 722 CD CD A 44 1.404 0.957 -3.657 1.00 0.00 CD HETATM 723 CD CD A 45 3.981 0.753 -2.034 1.00 0.00 CD