USER MOD reduce.3.24.130724 H: found=0, std=0, add=227, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 226 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 NoAdj-H: A 1 SER H2 : A 1 SER N : A 34 GLY C :(NH2R) USER MOD Single : A 1 SER N :NH3+ -137:sc= 0.557 (180deg=0.0178) USER MOD Single : A 1 SER OG : rot 180:sc= -0.06 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ -169:sc= 1.1 (180deg=1.02) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= 0.0665 K(o=0.067,f=-2.8) USER MOD Single : A 32 TYR OH : rot 180:sc=-0.00974 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 3.423 0.541 -1.557 1.00 0.00 N ATOM 2 CA SER A 1 2.776 1.798 -1.987 1.00 0.00 C ATOM 3 C SER A 1 2.167 1.719 -3.396 1.00 0.00 C ATOM 4 O SER A 1 2.822 1.262 -4.336 1.00 0.00 O ATOM 5 CB SER A 1 3.777 2.956 -1.967 1.00 0.00 C ATOM 6 OG SER A 1 4.290 3.143 -0.660 1.00 0.00 O ATOM 0 H1 SER A 1 3.170 0.341 -0.568 1.00 0.00 H new ATOM 0 H3 SER A 1 4.455 0.637 -1.637 1.00 0.00 H new ATOM 0 HA SER A 1 1.968 1.967 -1.275 1.00 0.00 H new ATOM 0 HB2 SER A 1 4.594 2.751 -2.659 1.00 0.00 H new ATOM 0 HB3 SER A 1 3.292 3.870 -2.308 1.00 0.00 H new ATOM 0 HG SER A 1 4.930 3.885 -0.663 1.00 0.00 H new ATOM 12 N GLY A 2 0.934 2.219 -3.553 1.00 0.00 N ATOM 13 CA GLY A 2 0.242 2.344 -4.847 1.00 0.00 C ATOM 14 C GLY A 2 0.112 3.782 -5.371 1.00 0.00 C ATOM 15 O GLY A 2 -0.425 3.986 -6.462 1.00 0.00 O ATOM 0 H GLY A 2 0.376 2.556 -2.768 1.00 0.00 H new ATOM 0 HA2 GLY A 2 0.776 1.749 -5.588 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -0.756 1.915 -4.753 1.00 0.00 H new ATOM 19 N SER A 3 0.603 4.779 -4.624 1.00 0.00 N ATOM 20 CA SER A 3 0.642 6.199 -5.007 1.00 0.00 C ATOM 21 C SER A 3 1.916 6.905 -4.518 1.00 0.00 C ATOM 22 O SER A 3 2.601 6.440 -3.602 1.00 0.00 O ATOM 23 CB SER A 3 -0.610 6.922 -4.483 1.00 0.00 C ATOM 24 OG SER A 3 -0.688 6.879 -3.066 1.00 0.00 O ATOM 0 H SER A 3 1.000 4.614 -3.699 1.00 0.00 H new ATOM 0 HA SER A 3 0.656 6.241 -6.096 1.00 0.00 H new ATOM 0 HB2 SER A 3 -0.596 7.960 -4.815 1.00 0.00 H new ATOM 0 HB3 SER A 3 -1.501 6.462 -4.910 1.00 0.00 H new ATOM 0 HG SER A 3 -1.495 7.349 -2.768 1.00 0.00 H new ATOM 30 N ASP A 4 2.247 8.042 -5.138 1.00 0.00 N ATOM 31 CA ASP A 4 3.419 8.869 -4.821 1.00 0.00 C ATOM 32 C ASP A 4 3.311 9.526 -3.429 1.00 0.00 C ATOM 33 O ASP A 4 2.538 10.468 -3.229 1.00 0.00 O ATOM 34 CB ASP A 4 3.611 9.921 -5.926 1.00 0.00 C ATOM 35 CG ASP A 4 4.820 10.835 -5.657 1.00 0.00 C ATOM 36 OD1 ASP A 4 5.914 10.317 -5.322 1.00 0.00 O ATOM 37 OD2 ASP A 4 4.691 12.076 -5.797 1.00 0.00 O ATOM 0 H ASP A 4 1.689 8.426 -5.900 1.00 0.00 H new ATOM 0 HA ASP A 4 4.296 8.223 -4.783 1.00 0.00 H new ATOM 0 HB2 ASP A 4 3.744 9.419 -6.884 1.00 0.00 H new ATOM 0 HB3 ASP A 4 2.710 10.529 -6.007 1.00 0.00 H new ATOM 42 N GLY A 5 4.075 9.018 -2.455 1.00 0.00 N ATOM 43 CA GLY A 5 4.121 9.546 -1.082 1.00 0.00 C ATOM 44 C GLY A 5 2.893 9.218 -0.215 1.00 0.00 C ATOM 45 O GLY A 5 2.698 9.852 0.826 1.00 0.00 O ATOM 0 H GLY A 5 4.689 8.216 -2.598 1.00 0.00 H new ATOM 0 HA2 GLY A 5 5.010 9.154 -0.588 1.00 0.00 H new ATOM 0 HA3 GLY A 5 4.234 10.629 -1.129 1.00 0.00 H new ATOM 49 N GLY A 6 2.054 8.259 -0.631 1.00 0.00 N ATOM 50 CA GLY A 6 0.853 7.834 0.098 1.00 0.00 C ATOM 51 C GLY A 6 1.140 7.234 1.484 1.00 0.00 C ATOM 52 O GLY A 6 2.237 6.735 1.754 1.00 0.00 O ATOM 0 H GLY A 6 2.195 7.747 -1.502 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.190 8.691 0.215 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.319 7.097 -0.502 1.00 0.00 H new ATOM 56 N VAL A 7 0.094 7.133 2.312 1.00 0.00 N ATOM 57 CA VAL A 7 0.103 6.489 3.642 1.00 0.00 C ATOM 58 C VAL A 7 0.154 4.951 3.557 1.00 0.00 C ATOM 59 O VAL A 7 -0.831 4.255 3.804 1.00 0.00 O ATOM 60 CB VAL A 7 -1.056 6.996 4.536 1.00 0.00 C ATOM 61 CG1 VAL A 7 -0.777 8.433 4.988 1.00 0.00 C ATOM 62 CG2 VAL A 7 -2.444 6.976 3.872 1.00 0.00 C ATOM 0 H VAL A 7 -0.822 7.511 2.069 1.00 0.00 H new ATOM 0 HA VAL A 7 1.031 6.791 4.128 1.00 0.00 H new ATOM 0 HB VAL A 7 -1.089 6.296 5.371 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -1.596 8.782 5.616 1.00 0.00 H new ATOM 0 HG12 VAL A 7 0.153 8.462 5.556 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -0.689 9.079 4.114 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -3.189 7.348 4.575 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -2.433 7.610 2.986 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -2.695 5.955 3.584 1.00 0.00 H new ATOM 72 N CYS A 8 1.324 4.412 3.214 1.00 0.00 N ATOM 73 CA CYS A 8 1.623 2.980 3.173 1.00 0.00 C ATOM 74 C CYS A 8 2.866 2.643 4.035 1.00 0.00 C ATOM 75 O CYS A 8 3.973 3.066 3.690 1.00 0.00 O ATOM 76 CB CYS A 8 1.797 2.520 1.721 1.00 0.00 C ATOM 77 SG CYS A 8 2.176 0.752 1.587 1.00 0.00 S ATOM 0 H CYS A 8 2.124 4.986 2.946 1.00 0.00 H new ATOM 0 HA CYS A 8 0.782 2.435 3.602 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.885 2.735 1.164 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.597 3.095 1.256 1.00 0.00 H new ATOM 82 N PRO A 9 2.719 1.889 5.145 1.00 0.00 N ATOM 83 CA PRO A 9 3.824 1.419 5.999 1.00 0.00 C ATOM 84 C PRO A 9 4.926 0.562 5.336 1.00 0.00 C ATOM 85 O PRO A 9 5.964 0.335 5.962 1.00 0.00 O ATOM 86 CB PRO A 9 3.144 0.604 7.107 1.00 0.00 C ATOM 87 CG PRO A 9 1.763 1.234 7.228 1.00 0.00 C ATOM 88 CD PRO A 9 1.443 1.566 5.775 1.00 0.00 C ATOM 0 HA PRO A 9 4.375 2.300 6.328 1.00 0.00 H new ATOM 0 HB2 PRO A 9 3.080 -0.452 6.845 1.00 0.00 H new ATOM 0 HB3 PRO A 9 3.696 0.667 8.045 1.00 0.00 H new ATOM 0 HG2 PRO A 9 1.036 0.546 7.660 1.00 0.00 H new ATOM 0 HG3 PRO A 9 1.773 2.123 7.858 1.00 0.00 H new ATOM 0 HD2 PRO A 9 0.965 0.722 5.278 1.00 0.00 H new ATOM 0 HD3 PRO A 9 0.752 2.407 5.710 1.00 0.00 H new ATOM 96 N LYS A 10 4.720 0.063 4.103 1.00 0.00 N ATOM 97 CA LYS A 10 5.601 -0.875 3.363 1.00 0.00 C ATOM 98 C LYS A 10 6.066 -2.081 4.200 1.00 0.00 C ATOM 99 O LYS A 10 7.246 -2.446 4.222 1.00 0.00 O ATOM 100 CB LYS A 10 6.782 -0.121 2.715 1.00 0.00 C ATOM 101 CG LYS A 10 6.376 0.967 1.712 1.00 0.00 C ATOM 102 CD LYS A 10 7.638 1.598 1.103 1.00 0.00 C ATOM 103 CE LYS A 10 7.271 2.721 0.132 1.00 0.00 C ATOM 104 NZ LYS A 10 8.481 3.350 -0.458 1.00 0.00 N ATOM 0 H LYS A 10 3.892 0.313 3.563 1.00 0.00 H new ATOM 0 HA LYS A 10 4.995 -1.307 2.566 1.00 0.00 H new ATOM 0 HB2 LYS A 10 7.380 0.336 3.504 1.00 0.00 H new ATOM 0 HB3 LYS A 10 7.422 -0.843 2.208 1.00 0.00 H new ATOM 0 HG2 LYS A 10 5.755 0.538 0.926 1.00 0.00 H new ATOM 0 HG3 LYS A 10 5.778 1.731 2.210 1.00 0.00 H new ATOM 0 HD2 LYS A 10 8.273 1.991 1.897 1.00 0.00 H new ATOM 0 HD3 LYS A 10 8.216 0.835 0.582 1.00 0.00 H new ATOM 0 HE2 LYS A 10 6.642 2.323 -0.664 1.00 0.00 H new ATOM 0 HE3 LYS A 10 6.685 3.477 0.654 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 8.195 4.107 -1.111 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 9.069 3.751 0.301 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 9.027 2.633 -0.977 1.00 0.00 H new ATOM 118 N ILE A 11 5.115 -2.715 4.882 1.00 0.00 N ATOM 119 CA ILE A 11 5.312 -3.933 5.680 1.00 0.00 C ATOM 120 C ILE A 11 5.366 -5.177 4.783 1.00 0.00 C ATOM 121 O ILE A 11 4.673 -5.270 3.768 1.00 0.00 O ATOM 122 CB ILE A 11 4.211 -4.078 6.764 1.00 0.00 C ATOM 123 CG1 ILE A 11 2.774 -3.921 6.203 1.00 0.00 C ATOM 124 CG2 ILE A 11 4.506 -3.077 7.895 1.00 0.00 C ATOM 125 CD1 ILE A 11 1.668 -4.255 7.211 1.00 0.00 C ATOM 0 H ILE A 11 4.149 -2.387 4.898 1.00 0.00 H new ATOM 0 HA ILE A 11 6.272 -3.844 6.189 1.00 0.00 H new ATOM 0 HB ILE A 11 4.242 -5.095 7.155 1.00 0.00 H new ATOM 0 HG12 ILE A 11 2.640 -2.895 5.859 1.00 0.00 H new ATOM 0 HG13 ILE A 11 2.663 -4.566 5.331 1.00 0.00 H new ATOM 0 HG21 ILE A 11 3.741 -3.165 8.667 1.00 0.00 H new ATOM 0 HG22 ILE A 11 5.484 -3.293 8.326 1.00 0.00 H new ATOM 0 HG23 ILE A 11 4.502 -2.063 7.494 1.00 0.00 H new ATOM 0 HD11 ILE A 11 0.694 -4.120 6.741 1.00 0.00 H new ATOM 0 HD12 ILE A 11 1.773 -5.290 7.537 1.00 0.00 H new ATOM 0 HD13 ILE A 11 1.749 -3.593 8.073 1.00 0.00 H new ATOM 137 N LEU A 12 6.146 -6.175 5.202 1.00 0.00 N ATOM 138 CA LEU A 12 6.307 -7.490 4.553 1.00 0.00 C ATOM 139 C LEU A 12 5.109 -8.439 4.799 1.00 0.00 C ATOM 140 O LEU A 12 5.262 -9.656 4.916 1.00 0.00 O ATOM 141 CB LEU A 12 7.652 -8.121 4.976 1.00 0.00 C ATOM 142 CG LEU A 12 8.904 -7.303 4.601 1.00 0.00 C ATOM 143 CD1 LEU A 12 10.153 -8.016 5.118 1.00 0.00 C ATOM 144 CD2 LEU A 12 9.057 -7.122 3.087 1.00 0.00 C ATOM 0 H LEU A 12 6.714 -6.090 6.045 1.00 0.00 H new ATOM 0 HA LEU A 12 6.322 -7.329 3.475 1.00 0.00 H new ATOM 0 HB2 LEU A 12 7.643 -8.268 6.056 1.00 0.00 H new ATOM 0 HB3 LEU A 12 7.732 -9.108 4.521 1.00 0.00 H new ATOM 0 HG LEU A 12 8.786 -6.319 5.056 1.00 0.00 H new ATOM 0 HD11 LEU A 12 11.038 -7.438 4.853 1.00 0.00 H new ATOM 0 HD12 LEU A 12 10.094 -8.113 6.202 1.00 0.00 H new ATOM 0 HD13 LEU A 12 10.219 -9.007 4.668 1.00 0.00 H new ATOM 0 HD21 LEU A 12 9.954 -6.539 2.879 1.00 0.00 H new ATOM 0 HD22 LEU A 12 9.140 -8.099 2.610 1.00 0.00 H new ATOM 0 HD23 LEU A 12 8.185 -6.599 2.693 1.00 0.00 H new ATOM 156 N LYS A 13 3.894 -7.882 4.866 1.00 0.00 N ATOM 157 CA LYS A 13 2.621 -8.608 4.882 1.00 0.00 C ATOM 158 C LYS A 13 2.353 -9.218 3.501 1.00 0.00 C ATOM 159 O LYS A 13 2.170 -8.480 2.529 1.00 0.00 O ATOM 160 CB LYS A 13 1.512 -7.637 5.317 1.00 0.00 C ATOM 161 CG LYS A 13 0.185 -8.361 5.585 1.00 0.00 C ATOM 162 CD LYS A 13 -0.906 -7.373 6.011 1.00 0.00 C ATOM 163 CE LYS A 13 -2.148 -8.149 6.461 1.00 0.00 C ATOM 164 NZ LYS A 13 -3.285 -7.238 6.748 1.00 0.00 N ATOM 0 H LYS A 13 3.767 -6.871 4.912 1.00 0.00 H new ATOM 0 HA LYS A 13 2.652 -9.433 5.593 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.825 -7.109 6.218 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.364 -6.885 4.542 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -0.131 -8.892 4.687 1.00 0.00 H new ATOM 0 HG3 LYS A 13 0.327 -9.110 6.364 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -0.544 -6.742 6.823 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -1.157 -6.712 5.182 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -2.436 -8.858 5.685 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -1.912 -8.730 7.353 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -4.043 -7.768 7.224 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -2.963 -6.465 7.365 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -3.646 -6.842 5.857 1.00 0.00 H new ATOM 178 N LYS A 14 2.357 -10.551 3.393 1.00 0.00 N ATOM 179 CA LYS A 14 1.936 -11.271 2.181 1.00 0.00 C ATOM 180 C LYS A 14 0.456 -11.013 1.896 1.00 0.00 C ATOM 181 O LYS A 14 -0.361 -10.937 2.818 1.00 0.00 O ATOM 182 CB LYS A 14 2.167 -12.783 2.318 1.00 0.00 C ATOM 183 CG LYS A 14 3.654 -13.154 2.329 1.00 0.00 C ATOM 184 CD LYS A 14 3.849 -14.669 2.458 1.00 0.00 C ATOM 185 CE LYS A 14 5.344 -15.003 2.420 1.00 0.00 C ATOM 186 NZ LYS A 14 5.584 -16.464 2.557 1.00 0.00 N ATOM 0 H LYS A 14 2.655 -11.168 4.149 1.00 0.00 H new ATOM 0 HA LYS A 14 2.541 -10.899 1.354 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.702 -13.136 3.238 1.00 0.00 H new ATOM 0 HB3 LYS A 14 1.674 -13.298 1.494 1.00 0.00 H new ATOM 0 HG2 LYS A 14 4.126 -12.801 1.412 1.00 0.00 H new ATOM 0 HG3 LYS A 14 4.151 -12.649 3.158 1.00 0.00 H new ATOM 0 HD2 LYS A 14 3.411 -15.023 3.391 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.331 -15.182 1.648 1.00 0.00 H new ATOM 0 HE2 LYS A 14 5.772 -14.650 1.482 1.00 0.00 H new ATOM 0 HE3 LYS A 14 5.856 -14.473 3.223 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 6.606 -16.652 2.527 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 5.197 -16.796 3.464 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 5.116 -16.967 1.776 1.00 0.00 H new ATOM 200 N CYS A 15 0.116 -10.914 0.619 1.00 0.00 N ATOM 201 CA CYS A 15 -1.254 -10.656 0.153 1.00 0.00 C ATOM 202 C CYS A 15 -1.626 -11.367 -1.163 1.00 0.00 C ATOM 203 O CYS A 15 -0.781 -11.933 -1.861 1.00 0.00 O ATOM 204 CB CYS A 15 -1.422 -9.138 0.021 1.00 0.00 C ATOM 205 SG CYS A 15 -0.280 -8.385 -1.167 1.00 0.00 S ATOM 0 H CYS A 15 0.790 -11.011 -0.141 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.941 -11.074 0.889 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.446 -8.919 -0.282 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.273 -8.678 0.998 1.00 0.00 H new ATOM 210 N ARG A 16 -2.918 -11.289 -1.511 1.00 0.00 N ATOM 211 CA ARG A 16 -3.529 -11.682 -2.797 1.00 0.00 C ATOM 212 C ARG A 16 -4.511 -10.629 -3.341 1.00 0.00 C ATOM 213 O ARG A 16 -4.878 -10.690 -4.516 1.00 0.00 O ATOM 214 CB ARG A 16 -4.242 -13.040 -2.643 1.00 0.00 C ATOM 215 CG ARG A 16 -3.284 -14.196 -2.316 1.00 0.00 C ATOM 216 CD ARG A 16 -4.038 -15.529 -2.273 1.00 0.00 C ATOM 217 NE ARG A 16 -3.131 -16.650 -1.964 1.00 0.00 N ATOM 218 CZ ARG A 16 -3.453 -17.926 -1.842 1.00 0.00 C ATOM 219 NH1 ARG A 16 -4.679 -18.350 -1.987 1.00 0.00 N ATOM 220 NH2 ARG A 16 -2.540 -18.814 -1.567 1.00 0.00 N ATOM 0 H ARG A 16 -3.614 -10.926 -0.860 1.00 0.00 H new ATOM 0 HA ARG A 16 -2.720 -11.764 -3.523 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -4.990 -12.963 -1.854 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -4.775 -13.269 -3.566 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -2.494 -14.243 -3.066 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -2.801 -14.014 -1.356 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -4.826 -15.479 -1.522 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -4.523 -15.705 -3.233 1.00 0.00 H new ATOM 0 HE ARG A 16 -2.148 -16.415 -1.830 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -5.425 -17.689 -2.202 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -4.891 -19.343 -1.886 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -1.569 -18.526 -1.444 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -2.796 -19.797 -1.474 1.00 0.00 H new ATOM 234 N ARG A 17 -4.923 -9.658 -2.512 1.00 0.00 N ATOM 235 CA ARG A 17 -5.911 -8.596 -2.787 1.00 0.00 C ATOM 236 C ARG A 17 -5.369 -7.246 -2.332 1.00 0.00 C ATOM 237 O ARG A 17 -4.644 -7.184 -1.344 1.00 0.00 O ATOM 238 CB ARG A 17 -7.209 -8.865 -1.997 1.00 0.00 C ATOM 239 CG ARG A 17 -7.751 -10.302 -2.075 1.00 0.00 C ATOM 240 CD ARG A 17 -8.993 -10.484 -1.192 1.00 0.00 C ATOM 241 NE ARG A 17 -8.657 -10.341 0.239 1.00 0.00 N ATOM 242 CZ ARG A 17 -9.477 -10.205 1.260 1.00 0.00 C ATOM 243 NH1 ARG A 17 -10.775 -10.253 1.136 1.00 0.00 N ATOM 244 NH2 ARG A 17 -8.977 -10.022 2.443 1.00 0.00 N ATOM 0 H ARG A 17 -4.551 -9.586 -1.565 1.00 0.00 H new ATOM 0 HA ARG A 17 -6.109 -8.587 -3.859 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -7.033 -8.619 -0.950 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -7.980 -8.185 -2.359 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -8.000 -10.542 -3.109 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -6.976 -11.002 -1.763 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -9.748 -9.748 -1.466 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -9.428 -11.468 -1.370 1.00 0.00 H new ATOM 0 HE ARG A 17 -7.662 -10.349 0.465 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -11.194 -10.401 0.218 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -11.370 -10.142 1.957 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -7.965 -9.986 2.569 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -9.595 -9.914 3.247 1.00 0.00 H new ATOM 258 N ASP A 18 -5.794 -6.144 -2.946 1.00 0.00 N ATOM 259 CA ASP A 18 -5.447 -4.802 -2.442 1.00 0.00 C ATOM 260 C ASP A 18 -6.095 -4.506 -1.073 1.00 0.00 C ATOM 261 O ASP A 18 -5.552 -3.735 -0.279 1.00 0.00 O ATOM 262 CB ASP A 18 -5.834 -3.728 -3.465 1.00 0.00 C ATOM 263 CG ASP A 18 -5.130 -3.936 -4.813 1.00 0.00 C ATOM 264 OD1 ASP A 18 -3.887 -4.099 -4.819 1.00 0.00 O ATOM 265 OD2 ASP A 18 -5.817 -3.934 -5.863 1.00 0.00 O ATOM 0 H ASP A 18 -6.374 -6.145 -3.785 1.00 0.00 H new ATOM 0 HA ASP A 18 -4.367 -4.781 -2.297 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -6.914 -3.742 -3.614 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -5.579 -2.744 -3.071 1.00 0.00 H new ATOM 270 N SER A 19 -7.217 -5.165 -0.764 1.00 0.00 N ATOM 271 CA SER A 19 -7.920 -5.111 0.528 1.00 0.00 C ATOM 272 C SER A 19 -7.194 -5.845 1.665 1.00 0.00 C ATOM 273 O SER A 19 -7.499 -5.608 2.836 1.00 0.00 O ATOM 274 CB SER A 19 -9.341 -5.662 0.369 1.00 0.00 C ATOM 275 OG SER A 19 -9.326 -6.973 -0.174 1.00 0.00 O ATOM 0 H SER A 19 -7.682 -5.777 -1.434 1.00 0.00 H new ATOM 0 HA SER A 19 -7.948 -4.061 0.818 1.00 0.00 H new ATOM 0 HB2 SER A 19 -9.840 -5.673 1.338 1.00 0.00 H new ATOM 0 HB3 SER A 19 -9.919 -5.004 -0.280 1.00 0.00 H new ATOM 0 HG SER A 19 -10.245 -7.301 -0.263 1.00 0.00 H new ATOM 281 N ASP A 20 -6.197 -6.692 1.363 1.00 0.00 N ATOM 282 CA ASP A 20 -5.293 -7.269 2.372 1.00 0.00 C ATOM 283 C ASP A 20 -4.360 -6.220 3.006 1.00 0.00 C ATOM 284 O ASP A 20 -3.820 -6.451 4.090 1.00 0.00 O ATOM 285 CB ASP A 20 -4.430 -8.355 1.716 1.00 0.00 C ATOM 286 CG ASP A 20 -5.217 -9.586 1.251 1.00 0.00 C ATOM 287 OD1 ASP A 20 -6.269 -9.922 1.845 1.00 0.00 O ATOM 288 OD2 ASP A 20 -4.760 -10.237 0.284 1.00 0.00 O ATOM 0 H ASP A 20 -5.994 -6.997 0.411 1.00 0.00 H new ATOM 0 HA ASP A 20 -5.919 -7.681 3.164 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -3.912 -7.924 0.859 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -3.665 -8.673 2.424 1.00 0.00 H new ATOM 293 N CYS A 21 -4.166 -5.068 2.354 1.00 0.00 N ATOM 294 CA CYS A 21 -3.154 -4.069 2.702 1.00 0.00 C ATOM 295 C CYS A 21 -3.755 -2.768 3.290 1.00 0.00 C ATOM 296 O CYS A 21 -4.879 -2.392 2.939 1.00 0.00 O ATOM 297 CB CYS A 21 -2.322 -3.801 1.442 1.00 0.00 C ATOM 298 SG CYS A 21 -1.554 -5.275 0.713 1.00 0.00 S ATOM 0 H CYS A 21 -4.727 -4.799 1.546 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.523 -4.459 3.501 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.962 -3.333 0.693 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.539 -3.083 1.686 1.00 0.00 H new ATOM 303 N PRO A 22 -3.028 -2.061 4.185 1.00 0.00 N ATOM 304 CA PRO A 22 -3.532 -0.871 4.883 1.00 0.00 C ATOM 305 C PRO A 22 -3.473 0.420 4.040 1.00 0.00 C ATOM 306 O PRO A 22 -2.769 0.497 3.034 1.00 0.00 O ATOM 307 CB PRO A 22 -2.637 -0.754 6.127 1.00 0.00 C ATOM 308 CG PRO A 22 -1.295 -1.291 5.631 1.00 0.00 C ATOM 309 CD PRO A 22 -1.714 -2.429 4.703 1.00 0.00 C ATOM 0 HA PRO A 22 -4.591 -0.984 5.116 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -2.557 0.277 6.472 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -3.024 -1.340 6.960 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -0.723 -0.528 5.104 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -0.672 -1.646 6.452 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -0.996 -2.556 3.892 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -1.758 -3.376 5.241 1.00 0.00 H new ATOM 317 N GLY A 23 -4.169 1.463 4.508 1.00 0.00 N ATOM 318 CA GLY A 23 -4.166 2.847 4.000 1.00 0.00 C ATOM 319 C GLY A 23 -4.097 3.000 2.471 1.00 0.00 C ATOM 320 O GLY A 23 -5.064 2.700 1.766 1.00 0.00 O ATOM 0 H GLY A 23 -4.794 1.359 5.307 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -5.067 3.346 4.356 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -3.317 3.372 4.437 1.00 0.00 H new ATOM 324 N ALA A 24 -2.957 3.484 1.971 1.00 0.00 N ATOM 325 CA ALA A 24 -2.674 3.745 0.554 1.00 0.00 C ATOM 326 C ALA A 24 -1.810 2.655 -0.119 1.00 0.00 C ATOM 327 O ALA A 24 -1.368 2.823 -1.262 1.00 0.00 O ATOM 328 CB ALA A 24 -2.020 5.129 0.443 1.00 0.00 C ATOM 0 H ALA A 24 -2.166 3.717 2.572 1.00 0.00 H new ATOM 0 HA ALA A 24 -3.618 3.723 0.010 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -1.800 5.345 -0.603 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -2.700 5.885 0.835 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -1.094 5.141 1.018 1.00 0.00 H new ATOM 334 N CYS A 25 -1.535 1.543 0.570 1.00 0.00 N ATOM 335 CA CYS A 25 -0.889 0.385 -0.034 1.00 0.00 C ATOM 336 C CYS A 25 -1.798 -0.305 -1.075 1.00 0.00 C ATOM 337 O CYS A 25 -3.020 -0.133 -1.109 1.00 0.00 O ATOM 338 CB CYS A 25 -0.508 -0.637 1.045 1.00 0.00 C ATOM 339 SG CYS A 25 0.554 -0.136 2.427 1.00 0.00 S ATOM 0 H CYS A 25 -1.755 1.425 1.559 1.00 0.00 H new ATOM 0 HA CYS A 25 0.005 0.748 -0.541 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.435 -1.022 1.470 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.017 -1.471 0.544 1.00 0.00 H new ATOM 344 N ILE A 26 -1.173 -1.167 -1.869 1.00 0.00 N ATOM 345 CA ILE A 26 -1.739 -2.139 -2.812 1.00 0.00 C ATOM 346 C ILE A 26 -1.030 -3.483 -2.615 1.00 0.00 C ATOM 347 O ILE A 26 0.023 -3.546 -1.975 1.00 0.00 O ATOM 348 CB ILE A 26 -1.560 -1.656 -4.273 1.00 0.00 C ATOM 349 CG1 ILE A 26 -0.087 -1.310 -4.595 1.00 0.00 C ATOM 350 CG2 ILE A 26 -2.506 -0.475 -4.552 1.00 0.00 C ATOM 351 CD1 ILE A 26 0.231 -1.275 -6.092 1.00 0.00 C ATOM 0 H ILE A 26 -0.154 -1.211 -1.872 1.00 0.00 H new ATOM 0 HA ILE A 26 -2.807 -2.246 -2.621 1.00 0.00 H new ATOM 0 HB ILE A 26 -1.827 -2.475 -4.940 1.00 0.00 H new ATOM 0 HG12 ILE A 26 0.151 -0.339 -4.161 1.00 0.00 H new ATOM 0 HG13 ILE A 26 0.561 -2.042 -4.113 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -2.376 -0.140 -5.581 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -3.538 -0.792 -4.402 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -2.275 0.345 -3.871 1.00 0.00 H new ATOM 0 HD11 ILE A 26 1.282 -1.026 -6.235 1.00 0.00 H new ATOM 0 HD12 ILE A 26 0.027 -2.252 -6.530 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -0.390 -0.522 -6.578 1.00 0.00 H new ATOM 363 N CYS A 27 -1.570 -4.551 -3.193 1.00 0.00 N ATOM 364 CA CYS A 27 -0.874 -5.828 -3.287 1.00 0.00 C ATOM 365 C CYS A 27 0.012 -5.823 -4.541 1.00 0.00 C ATOM 366 O CYS A 27 -0.478 -5.896 -5.674 1.00 0.00 O ATOM 367 CB CYS A 27 -1.882 -6.973 -3.263 1.00 0.00 C ATOM 368 SG CYS A 27 -1.121 -8.593 -3.012 1.00 0.00 S ATOM 0 H CYS A 27 -2.501 -4.555 -3.609 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.220 -5.978 -2.428 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.606 -6.793 -2.469 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.434 -6.981 -4.203 1.00 0.00 H new ATOM 373 N ARG A 28 1.321 -5.641 -4.337 1.00 0.00 N ATOM 374 CA ARG A 28 2.345 -5.533 -5.384 1.00 0.00 C ATOM 375 C ARG A 28 2.512 -6.866 -6.133 1.00 0.00 C ATOM 376 O ARG A 28 2.032 -7.921 -5.707 1.00 0.00 O ATOM 377 CB ARG A 28 3.679 -5.094 -4.737 1.00 0.00 C ATOM 378 CG ARG A 28 3.638 -3.743 -3.999 1.00 0.00 C ATOM 379 CD ARG A 28 3.462 -2.536 -4.927 1.00 0.00 C ATOM 380 NE ARG A 28 4.633 -2.344 -5.808 1.00 0.00 N ATOM 381 CZ ARG A 28 4.684 -2.357 -7.130 1.00 0.00 C ATOM 382 NH1 ARG A 28 3.630 -2.531 -7.876 1.00 0.00 N ATOM 383 NH2 ARG A 28 5.824 -2.205 -7.739 1.00 0.00 N ATOM 0 H ARG A 28 1.713 -5.561 -3.399 1.00 0.00 H new ATOM 0 HA ARG A 28 2.034 -4.788 -6.116 1.00 0.00 H new ATOM 0 HB2 ARG A 28 3.994 -5.865 -4.033 1.00 0.00 H new ATOM 0 HB3 ARG A 28 4.441 -5.042 -5.514 1.00 0.00 H new ATOM 0 HG2 ARG A 28 2.820 -3.758 -3.279 1.00 0.00 H new ATOM 0 HG3 ARG A 28 4.561 -3.622 -3.431 1.00 0.00 H new ATOM 0 HD2 ARG A 28 2.568 -2.673 -5.536 1.00 0.00 H new ATOM 0 HD3 ARG A 28 3.306 -1.638 -4.329 1.00 0.00 H new ATOM 0 HE ARG A 28 5.521 -2.179 -5.333 1.00 0.00 H new ATOM 0 HH11 ARG A 28 2.716 -2.665 -7.444 1.00 0.00 H new ATOM 0 HH12 ARG A 28 3.719 -2.533 -8.892 1.00 0.00 H new ATOM 0 HH21 ARG A 28 6.678 -2.076 -7.197 1.00 0.00 H new ATOM 0 HH22 ARG A 28 5.863 -2.215 -8.758 1.00 0.00 H new ATOM 397 N GLY A 29 3.250 -6.830 -7.241 1.00 0.00 N ATOM 398 CA GLY A 29 3.432 -7.962 -8.166 1.00 0.00 C ATOM 399 C GLY A 29 4.256 -9.124 -7.596 1.00 0.00 C ATOM 400 O GLY A 29 4.202 -10.240 -8.117 1.00 0.00 O ATOM 0 H GLY A 29 3.754 -5.993 -7.534 1.00 0.00 H new ATOM 0 HA2 GLY A 29 2.451 -8.338 -8.458 1.00 0.00 H new ATOM 0 HA3 GLY A 29 3.917 -7.600 -9.072 1.00 0.00 H new ATOM 404 N ASN A 30 4.993 -8.878 -6.510 1.00 0.00 N ATOM 405 CA ASN A 30 5.744 -9.884 -5.747 1.00 0.00 C ATOM 406 C ASN A 30 4.887 -10.699 -4.746 1.00 0.00 C ATOM 407 O ASN A 30 5.397 -11.650 -4.148 1.00 0.00 O ATOM 408 CB ASN A 30 6.932 -9.189 -5.045 1.00 0.00 C ATOM 409 CG ASN A 30 6.547 -8.299 -3.871 1.00 0.00 C ATOM 410 OD1 ASN A 30 5.400 -7.926 -3.677 1.00 0.00 O ATOM 411 ND2 ASN A 30 7.499 -7.931 -3.046 1.00 0.00 N ATOM 0 H ASN A 30 5.088 -7.939 -6.122 1.00 0.00 H new ATOM 0 HA ASN A 30 6.105 -10.628 -6.457 1.00 0.00 H new ATOM 0 HB2 ASN A 30 7.625 -9.953 -4.692 1.00 0.00 H new ATOM 0 HB3 ASN A 30 7.468 -8.587 -5.779 1.00 0.00 H new ATOM 0 HD21 ASN A 30 7.280 -7.336 -2.247 1.00 0.00 H new ATOM 0 HD22 ASN A 30 8.458 -8.240 -3.204 1.00 0.00 H new ATOM 418 N GLY A 31 3.606 -10.353 -4.547 1.00 0.00 N ATOM 419 CA GLY A 31 2.696 -11.030 -3.609 1.00 0.00 C ATOM 420 C GLY A 31 2.712 -10.478 -2.175 1.00 0.00 C ATOM 421 O GLY A 31 2.308 -11.180 -1.247 1.00 0.00 O ATOM 0 H GLY A 31 3.164 -9.579 -5.043 1.00 0.00 H new ATOM 0 HA2 GLY A 31 1.680 -10.960 -3.998 1.00 0.00 H new ATOM 0 HA3 GLY A 31 2.953 -12.089 -3.577 1.00 0.00 H new ATOM 425 N TYR A 32 3.178 -9.242 -1.972 1.00 0.00 N ATOM 426 CA TYR A 32 3.214 -8.540 -0.682 1.00 0.00 C ATOM 427 C TYR A 32 2.661 -7.108 -0.798 1.00 0.00 C ATOM 428 O TYR A 32 2.549 -6.548 -1.891 1.00 0.00 O ATOM 429 CB TYR A 32 4.659 -8.464 -0.185 1.00 0.00 C ATOM 430 CG TYR A 32 5.365 -9.753 0.193 1.00 0.00 C ATOM 431 CD1 TYR A 32 5.984 -10.549 -0.791 1.00 0.00 C ATOM 432 CD2 TYR A 32 5.521 -10.083 1.551 1.00 0.00 C ATOM 433 CE1 TYR A 32 6.762 -11.664 -0.417 1.00 0.00 C ATOM 434 CE2 TYR A 32 6.324 -11.171 1.936 1.00 0.00 C ATOM 435 CZ TYR A 32 6.944 -11.970 0.949 1.00 0.00 C ATOM 436 OH TYR A 32 7.717 -13.026 1.323 1.00 0.00 O ATOM 0 H TYR A 32 3.557 -8.678 -2.733 1.00 0.00 H new ATOM 0 HA TYR A 32 2.591 -9.098 0.017 1.00 0.00 H new ATOM 0 HB2 TYR A 32 5.251 -7.977 -0.960 1.00 0.00 H new ATOM 0 HB3 TYR A 32 4.676 -7.809 0.686 1.00 0.00 H new ATOM 0 HD1 TYR A 32 5.862 -10.304 -1.836 1.00 0.00 H new ATOM 0 HD2 TYR A 32 5.019 -9.495 2.305 1.00 0.00 H new ATOM 0 HE1 TYR A 32 7.218 -12.283 -1.175 1.00 0.00 H new ATOM 0 HE2 TYR A 32 6.467 -11.395 2.983 1.00 0.00 H new ATOM 0 HH TYR A 32 7.733 -13.090 2.301 1.00 0.00 H new ATOM 446 N CYS A 33 2.329 -6.488 0.336 1.00 0.00 N ATOM 447 CA CYS A 33 1.868 -5.100 0.386 1.00 0.00 C ATOM 448 C CYS A 33 2.988 -4.082 0.071 1.00 0.00 C ATOM 449 O CYS A 33 4.155 -4.287 0.412 1.00 0.00 O ATOM 450 CB CYS A 33 1.257 -4.841 1.769 1.00 0.00 C ATOM 451 SG CYS A 33 -0.209 -5.850 2.131 1.00 0.00 S ATOM 0 H CYS A 33 2.373 -6.938 1.250 1.00 0.00 H new ATOM 0 HA CYS A 33 1.117 -4.958 -0.391 1.00 0.00 H new ATOM 0 HB2 CYS A 33 2.013 -5.032 2.530 1.00 0.00 H new ATOM 0 HB3 CYS A 33 0.988 -3.787 1.844 1.00 0.00 H new ATOM 456 N GLY A 34 2.624 -2.946 -0.536 1.00 0.00 N ATOM 457 CA GLY A 34 3.516 -1.808 -0.810 1.00 0.00 C ATOM 458 C GLY A 34 2.775 -0.620 -1.433 1.00 0.00 C ATOM 459 O GLY A 34 1.604 -0.746 -1.783 1.00 0.00 O ATOM 0 H GLY A 34 1.670 -2.786 -0.861 1.00 0.00 H new ATOM 0 HA2 GLY A 34 3.990 -1.490 0.119 1.00 0.00 H new ATOM 0 HA3 GLY A 34 4.313 -2.128 -1.482 1.00 0.00 H new TER 463 GLY A 34