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+ -127:sc= 0.16 (180deg=-0.0217) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot -96:sc= 0.882 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ -159:sc= 1.09 (180deg=0.776) 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= -0.0117 K(o=-0.012,f=-2.4) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 3.387 0.637 -1.091 1.00 0.00 N ATOM 2 CA SER A 1 2.801 1.984 -1.308 1.00 0.00 C ATOM 3 C SER A 1 2.279 2.281 -2.730 1.00 0.00 C ATOM 4 O SER A 1 1.657 3.322 -2.953 1.00 0.00 O ATOM 5 CB SER A 1 3.834 3.061 -0.940 1.00 0.00 C ATOM 6 OG SER A 1 4.932 3.053 -1.844 1.00 0.00 O ATOM 0 H1 SER A 1 2.926 0.185 -0.275 1.00 0.00 H new ATOM 0 H3 SER A 1 4.407 0.728 -0.907 1.00 0.00 H new ATOM 0 HA SER A 1 1.923 2.001 -0.662 1.00 0.00 H new ATOM 0 HB2 SER A 1 3.359 4.042 -0.950 1.00 0.00 H new ATOM 0 HB3 SER A 1 4.194 2.891 0.075 1.00 0.00 H new ATOM 0 HG SER A 1 5.572 3.749 -1.587 1.00 0.00 H new ATOM 12 N GLY A 2 2.535 1.398 -3.705 1.00 0.00 N ATOM 13 CA GLY A 2 2.134 1.545 -5.111 1.00 0.00 C ATOM 14 C GLY A 2 3.044 2.459 -5.942 1.00 0.00 C ATOM 15 O GLY A 2 2.618 2.964 -6.980 1.00 0.00 O ATOM 0 H GLY A 2 3.045 0.532 -3.530 1.00 0.00 H new ATOM 0 HA2 GLY A 2 2.112 0.558 -5.574 1.00 0.00 H new ATOM 0 HA3 GLY A 2 1.117 1.937 -5.146 1.00 0.00 H new ATOM 19 N SER A 3 4.278 2.696 -5.480 1.00 0.00 N ATOM 20 CA SER A 3 5.329 3.566 -6.057 1.00 0.00 C ATOM 21 C SER A 3 5.007 5.073 -6.084 1.00 0.00 C ATOM 22 O SER A 3 5.917 5.893 -6.221 1.00 0.00 O ATOM 23 CB SER A 3 5.759 3.096 -7.456 1.00 0.00 C ATOM 24 OG SER A 3 6.181 1.737 -7.450 1.00 0.00 O ATOM 0 H SER A 3 4.601 2.250 -4.621 1.00 0.00 H new ATOM 0 HA SER A 3 6.158 3.456 -5.358 1.00 0.00 H new ATOM 0 HB2 SER A 3 4.928 3.216 -8.151 1.00 0.00 H new ATOM 0 HB3 SER A 3 6.571 3.727 -7.818 1.00 0.00 H new ATOM 0 HG SER A 3 7.157 1.698 -7.371 1.00 0.00 H new ATOM 30 N ASP A 4 3.744 5.465 -5.904 1.00 0.00 N ATOM 31 CA ASP A 4 3.281 6.856 -5.792 1.00 0.00 C ATOM 32 C ASP A 4 3.711 7.547 -4.478 1.00 0.00 C ATOM 33 O ASP A 4 3.723 8.776 -4.393 1.00 0.00 O ATOM 34 CB ASP A 4 1.750 6.855 -5.925 1.00 0.00 C ATOM 35 CG ASP A 4 1.160 8.274 -6.008 1.00 0.00 C ATOM 36 OD1 ASP A 4 1.414 8.979 -7.015 1.00 0.00 O ATOM 37 OD2 ASP A 4 0.407 8.674 -5.086 1.00 0.00 O ATOM 0 H ASP A 4 2.979 4.794 -5.829 1.00 0.00 H new ATOM 0 HA ASP A 4 3.748 7.435 -6.589 1.00 0.00 H new ATOM 0 HB2 ASP A 4 1.467 6.296 -6.817 1.00 0.00 H new ATOM 0 HB3 ASP A 4 1.316 6.335 -5.071 1.00 0.00 H new ATOM 42 N GLY A 5 4.092 6.770 -3.454 1.00 0.00 N ATOM 43 CA GLY A 5 4.524 7.279 -2.145 1.00 0.00 C ATOM 44 C GLY A 5 3.379 7.760 -1.240 1.00 0.00 C ATOM 45 O GLY A 5 3.610 8.572 -0.341 1.00 0.00 O ATOM 0 H GLY A 5 4.109 5.752 -3.514 1.00 0.00 H new ATOM 0 HA2 GLY A 5 5.074 6.493 -1.627 1.00 0.00 H new ATOM 0 HA3 GLY A 5 5.218 8.105 -2.301 1.00 0.00 H new ATOM 49 N GLY A 6 2.147 7.289 -1.479 1.00 0.00 N ATOM 50 CA GLY A 6 0.956 7.599 -0.674 1.00 0.00 C ATOM 51 C GLY A 6 1.044 7.115 0.782 1.00 0.00 C ATOM 52 O GLY A 6 1.939 6.349 1.152 1.00 0.00 O ATOM 0 H GLY A 6 1.945 6.664 -2.260 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.797 8.677 -0.679 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.084 7.146 -1.145 1.00 0.00 H new ATOM 56 N VAL A 7 0.069 7.519 1.608 1.00 0.00 N ATOM 57 CA VAL A 7 0.021 7.231 3.057 1.00 0.00 C ATOM 58 C VAL A 7 -0.300 5.757 3.336 1.00 0.00 C ATOM 59 O VAL A 7 -1.449 5.375 3.568 1.00 0.00 O ATOM 60 CB VAL A 7 -0.952 8.165 3.813 1.00 0.00 C ATOM 61 CG1 VAL A 7 -0.838 7.994 5.336 1.00 0.00 C ATOM 62 CG2 VAL A 7 -0.660 9.643 3.511 1.00 0.00 C ATOM 0 H VAL A 7 -0.728 8.067 1.285 1.00 0.00 H new ATOM 0 HA VAL A 7 1.021 7.432 3.441 1.00 0.00 H new ATOM 0 HB VAL A 7 -1.950 7.890 3.472 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -1.538 8.667 5.831 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -1.073 6.964 5.605 1.00 0.00 H new ATOM 0 HG13 VAL A 7 0.178 8.229 5.653 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -1.362 10.272 4.058 1.00 0.00 H new ATOM 0 HG22 VAL A 7 0.358 9.883 3.818 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -0.768 9.824 2.442 1.00 0.00 H new ATOM 72 N CYS A 8 0.728 4.914 3.325 1.00 0.00 N ATOM 73 CA CYS A 8 0.681 3.535 3.790 1.00 0.00 C ATOM 74 C CYS A 8 1.690 3.342 4.941 1.00 0.00 C ATOM 75 O CYS A 8 2.888 3.564 4.727 1.00 0.00 O ATOM 76 CB CYS A 8 0.959 2.545 2.653 1.00 0.00 C ATOM 77 SG CYS A 8 0.929 0.858 3.289 1.00 0.00 S ATOM 0 H CYS A 8 1.649 5.184 2.979 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.325 3.331 4.155 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.212 2.660 1.868 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.929 2.757 2.204 1.00 0.00 H new ATOM 82 N PRO A 9 1.255 2.931 6.150 1.00 0.00 N ATOM 83 CA PRO A 9 2.157 2.505 7.221 1.00 0.00 C ATOM 84 C PRO A 9 2.836 1.180 6.823 1.00 0.00 C ATOM 85 O PRO A 9 2.276 0.096 7.003 1.00 0.00 O ATOM 86 CB PRO A 9 1.285 2.414 8.480 1.00 0.00 C ATOM 87 CG PRO A 9 -0.112 2.115 7.936 1.00 0.00 C ATOM 88 CD PRO A 9 -0.137 2.826 6.581 1.00 0.00 C ATOM 0 HA PRO A 9 2.978 3.198 7.408 1.00 0.00 H new ATOM 0 HB2 PRO A 9 1.630 1.626 9.150 1.00 0.00 H new ATOM 0 HB3 PRO A 9 1.303 3.345 9.047 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -0.278 1.043 7.828 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -0.889 2.493 8.600 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -0.727 2.264 5.857 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -0.593 3.812 6.667 1.00 0.00 H new ATOM 96 N LYS A 10 4.026 1.281 6.215 1.00 0.00 N ATOM 97 CA LYS A 10 4.770 0.197 5.544 1.00 0.00 C ATOM 98 C LYS A 10 4.956 -1.049 6.421 1.00 0.00 C ATOM 99 O LYS A 10 5.509 -0.974 7.521 1.00 0.00 O ATOM 100 CB LYS A 10 6.131 0.720 5.047 1.00 0.00 C ATOM 101 CG LYS A 10 5.987 1.793 3.952 1.00 0.00 C ATOM 102 CD LYS A 10 7.338 2.239 3.369 1.00 0.00 C ATOM 103 CE LYS A 10 8.181 3.008 4.398 1.00 0.00 C ATOM 104 NZ LYS A 10 9.459 3.486 3.808 1.00 0.00 N ATOM 0 H LYS A 10 4.526 2.169 6.174 1.00 0.00 H new ATOM 0 HA LYS A 10 4.165 -0.120 4.694 1.00 0.00 H new ATOM 0 HB2 LYS A 10 6.686 1.136 5.888 1.00 0.00 H new ATOM 0 HB3 LYS A 10 6.717 -0.113 4.660 1.00 0.00 H new ATOM 0 HG2 LYS A 10 5.361 1.403 3.149 1.00 0.00 H new ATOM 0 HG3 LYS A 10 5.472 2.660 4.366 1.00 0.00 H new ATOM 0 HD2 LYS A 10 7.892 1.365 3.027 1.00 0.00 H new ATOM 0 HD3 LYS A 10 7.166 2.869 2.497 1.00 0.00 H new ATOM 0 HE2 LYS A 10 7.612 3.858 4.773 1.00 0.00 H new ATOM 0 HE3 LYS A 10 8.392 2.364 5.252 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 10.003 4.001 4.529 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 10.012 2.672 3.472 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 9.257 4.120 3.009 1.00 0.00 H new ATOM 118 N ILE A 11 4.519 -2.195 5.897 1.00 0.00 N ATOM 119 CA ILE A 11 4.596 -3.540 6.492 1.00 0.00 C ATOM 120 C ILE A 11 5.011 -4.599 5.448 1.00 0.00 C ATOM 121 O ILE A 11 5.041 -4.328 4.247 1.00 0.00 O ATOM 122 CB ILE A 11 3.261 -3.911 7.198 1.00 0.00 C ATOM 123 CG1 ILE A 11 1.954 -3.544 6.452 1.00 0.00 C ATOM 124 CG2 ILE A 11 3.207 -3.258 8.588 1.00 0.00 C ATOM 125 CD1 ILE A 11 1.833 -4.091 5.028 1.00 0.00 C ATOM 0 H ILE A 11 4.070 -2.215 4.982 1.00 0.00 H new ATOM 0 HA ILE A 11 5.376 -3.526 7.253 1.00 0.00 H new ATOM 0 HB ILE A 11 3.286 -5.000 7.236 1.00 0.00 H new ATOM 0 HG12 ILE A 11 1.109 -3.908 7.036 1.00 0.00 H new ATOM 0 HG13 ILE A 11 1.871 -2.458 6.414 1.00 0.00 H new ATOM 0 HG21 ILE A 11 2.269 -3.522 9.078 1.00 0.00 H new ATOM 0 HG22 ILE A 11 4.043 -3.614 9.190 1.00 0.00 H new ATOM 0 HG23 ILE A 11 3.270 -2.175 8.484 1.00 0.00 H new ATOM 0 HD11 ILE A 11 0.883 -3.776 4.597 1.00 0.00 H new ATOM 0 HD12 ILE A 11 2.652 -3.707 4.420 1.00 0.00 H new ATOM 0 HD13 ILE A 11 1.878 -5.180 5.051 1.00 0.00 H new ATOM 137 N LEU A 12 5.314 -5.822 5.905 1.00 0.00 N ATOM 138 CA LEU A 12 5.707 -6.980 5.082 1.00 0.00 C ATOM 139 C LEU A 12 4.627 -8.085 5.099 1.00 0.00 C ATOM 140 O LEU A 12 4.926 -9.280 5.071 1.00 0.00 O ATOM 141 CB LEU A 12 7.109 -7.498 5.482 1.00 0.00 C ATOM 142 CG LEU A 12 8.283 -6.553 5.136 1.00 0.00 C ATOM 143 CD1 LEU A 12 8.533 -5.472 6.193 1.00 0.00 C ATOM 144 CD2 LEU A 12 9.577 -7.366 5.020 1.00 0.00 C ATOM 0 H LEU A 12 5.292 -6.043 6.900 1.00 0.00 H new ATOM 0 HA LEU A 12 5.781 -6.649 4.046 1.00 0.00 H new ATOM 0 HB2 LEU A 12 7.117 -7.684 6.556 1.00 0.00 H new ATOM 0 HB3 LEU A 12 7.278 -8.457 4.991 1.00 0.00 H new ATOM 0 HG LEU A 12 8.006 -6.066 4.201 1.00 0.00 H new ATOM 0 HD11 LEU A 12 9.370 -4.847 5.883 1.00 0.00 H new ATOM 0 HD12 LEU A 12 7.641 -4.856 6.301 1.00 0.00 H new ATOM 0 HD13 LEU A 12 8.766 -5.944 7.148 1.00 0.00 H new ATOM 0 HD21 LEU A 12 10.405 -6.700 4.776 1.00 0.00 H new ATOM 0 HD22 LEU A 12 9.780 -7.865 5.968 1.00 0.00 H new ATOM 0 HD23 LEU A 12 9.468 -8.113 4.233 1.00 0.00 H new ATOM 156 N LYS A 13 3.347 -7.689 5.145 1.00 0.00 N ATOM 157 CA LYS A 13 2.198 -8.587 4.961 1.00 0.00 C ATOM 158 C LYS A 13 2.183 -9.164 3.543 1.00 0.00 C ATOM 159 O LYS A 13 2.176 -8.410 2.563 1.00 0.00 O ATOM 160 CB LYS A 13 0.870 -7.845 5.206 1.00 0.00 C ATOM 161 CG LYS A 13 0.697 -7.333 6.646 1.00 0.00 C ATOM 162 CD LYS A 13 -0.659 -6.632 6.829 1.00 0.00 C ATOM 163 CE LYS A 13 -1.809 -7.645 6.880 1.00 0.00 C ATOM 164 NZ LYS A 13 -3.134 -6.975 6.837 1.00 0.00 N ATOM 0 H LYS A 13 3.077 -6.720 5.314 1.00 0.00 H new ATOM 0 HA LYS A 13 2.300 -9.395 5.686 1.00 0.00 H new ATOM 0 HB2 LYS A 13 0.806 -7.000 4.520 1.00 0.00 H new ATOM 0 HB3 LYS A 13 0.043 -8.513 4.967 1.00 0.00 H new ATOM 0 HG2 LYS A 13 0.775 -8.167 7.343 1.00 0.00 H new ATOM 0 HG3 LYS A 13 1.503 -6.640 6.887 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -0.647 -6.046 7.748 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -0.823 -5.934 6.008 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -1.723 -8.336 6.041 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -1.731 -8.239 7.791 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -3.859 -7.614 7.221 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -3.102 -6.106 7.407 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -3.370 -6.735 5.853 1.00 0.00 H new ATOM 178 N LYS A 14 2.172 -10.494 3.428 1.00 0.00 N ATOM 179 CA LYS A 14 1.879 -11.193 2.170 1.00 0.00 C ATOM 180 C LYS A 14 0.409 -10.945 1.813 1.00 0.00 C ATOM 181 O LYS A 14 -0.439 -10.840 2.703 1.00 0.00 O ATOM 182 CB LYS A 14 2.120 -12.706 2.306 1.00 0.00 C ATOM 183 CG LYS A 14 3.606 -13.065 2.419 1.00 0.00 C ATOM 184 CD LYS A 14 3.794 -14.585 2.522 1.00 0.00 C ATOM 185 CE LYS A 14 5.286 -14.927 2.608 1.00 0.00 C ATOM 186 NZ LYS A 14 5.509 -16.393 2.702 1.00 0.00 N ATOM 0 H LYS A 14 2.367 -11.122 4.208 1.00 0.00 H new ATOM 0 HA LYS A 14 2.539 -10.814 1.390 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.594 -13.075 3.187 1.00 0.00 H new ATOM 0 HB3 LYS A 14 1.693 -13.216 1.443 1.00 0.00 H new ATOM 0 HG2 LYS A 14 4.143 -12.686 1.550 1.00 0.00 H new ATOM 0 HG3 LYS A 14 4.036 -12.581 3.296 1.00 0.00 H new ATOM 0 HD2 LYS A 14 3.275 -14.965 3.402 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.350 -15.074 1.655 1.00 0.00 H new ATOM 0 HE2 LYS A 14 5.800 -14.536 1.730 1.00 0.00 H new ATOM 0 HE3 LYS A 14 5.722 -14.436 3.478 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 6.529 -16.586 2.758 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 5.039 -16.762 3.553 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 5.115 -16.859 1.860 1.00 0.00 H new ATOM 200 N CYS A 15 0.103 -10.872 0.526 1.00 0.00 N ATOM 201 CA CYS A 15 -1.256 -10.606 0.030 1.00 0.00 C ATOM 202 C CYS A 15 -1.630 -11.361 -1.258 1.00 0.00 C ATOM 203 O CYS A 15 -0.780 -11.944 -1.940 1.00 0.00 O ATOM 204 CB CYS A 15 -1.394 -9.092 -0.173 1.00 0.00 C ATOM 205 SG CYS A 15 -0.280 -8.431 -1.436 1.00 0.00 S ATOM 0 H CYS A 15 0.791 -10.996 -0.217 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.955 -10.980 0.778 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.423 -8.863 -0.451 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.199 -8.587 0.773 1.00 0.00 H new ATOM 210 N ARG A 16 -2.922 -11.298 -1.604 1.00 0.00 N ATOM 211 CA ARG A 16 -3.522 -11.757 -2.875 1.00 0.00 C ATOM 212 C ARG A 16 -4.502 -10.738 -3.481 1.00 0.00 C ATOM 213 O ARG A 16 -4.879 -10.878 -4.647 1.00 0.00 O ATOM 214 CB ARG A 16 -4.227 -13.111 -2.665 1.00 0.00 C ATOM 215 CG ARG A 16 -3.264 -14.235 -2.241 1.00 0.00 C ATOM 216 CD ARG A 16 -3.972 -15.590 -2.125 1.00 0.00 C ATOM 217 NE ARG A 16 -4.388 -16.117 -3.442 1.00 0.00 N ATOM 218 CZ ARG A 16 -5.060 -17.229 -3.675 1.00 0.00 C ATOM 219 NH1 ARG A 16 -5.451 -18.021 -2.716 1.00 0.00 N ATOM 220 NH2 ARG A 16 -5.357 -17.576 -4.895 1.00 0.00 N ATOM 0 H ARG A 16 -3.620 -10.904 -0.973 1.00 0.00 H new ATOM 0 HA ARG A 16 -2.706 -11.869 -3.588 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -5.000 -12.997 -1.905 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -4.728 -13.400 -3.589 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -2.454 -14.311 -2.967 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -2.810 -13.981 -1.283 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -3.306 -16.306 -1.643 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -4.847 -15.487 -1.484 1.00 0.00 H new ATOM 0 HE ARG A 16 -4.128 -15.562 -4.258 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -5.239 -17.790 -1.745 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -5.969 -18.872 -2.936 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -5.070 -16.987 -5.677 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -5.876 -18.437 -5.068 1.00 0.00 H new ATOM 234 N ARG A 17 -4.900 -9.711 -2.719 1.00 0.00 N ATOM 235 CA ARG A 17 -5.834 -8.629 -3.094 1.00 0.00 C ATOM 236 C ARG A 17 -5.417 -7.318 -2.425 1.00 0.00 C ATOM 237 O ARG A 17 -4.723 -7.339 -1.413 1.00 0.00 O ATOM 238 CB ARG A 17 -7.277 -9.029 -2.702 1.00 0.00 C ATOM 239 CG ARG A 17 -7.380 -9.385 -1.211 1.00 0.00 C ATOM 240 CD ARG A 17 -8.791 -9.646 -0.694 1.00 0.00 C ATOM 241 NE ARG A 17 -8.712 -9.856 0.761 1.00 0.00 N ATOM 242 CZ ARG A 17 -9.685 -9.963 1.642 1.00 0.00 C ATOM 243 NH1 ARG A 17 -10.942 -9.914 1.304 1.00 0.00 N ATOM 244 NH2 ARG A 17 -9.388 -10.121 2.898 1.00 0.00 N ATOM 0 H ARG A 17 -4.560 -9.602 -1.764 1.00 0.00 H new ATOM 0 HA ARG A 17 -5.802 -8.476 -4.173 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -7.957 -8.208 -2.928 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -7.595 -9.881 -3.303 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -6.774 -10.271 -1.024 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -6.944 -8.572 -0.630 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -9.442 -8.802 -0.922 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -9.220 -10.521 -1.182 1.00 0.00 H new ATOM 0 HE ARG A 17 -7.768 -9.929 1.141 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -11.203 -9.789 0.326 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -11.666 -10.001 2.017 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -8.412 -10.161 3.190 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -10.132 -10.205 3.591 1.00 0.00 H new ATOM 258 N ASP A 18 -5.873 -6.173 -2.923 1.00 0.00 N ATOM 259 CA ASP A 18 -5.487 -4.864 -2.360 1.00 0.00 C ATOM 260 C ASP A 18 -6.092 -4.609 -0.966 1.00 0.00 C ATOM 261 O ASP A 18 -5.532 -3.851 -0.171 1.00 0.00 O ATOM 262 CB ASP A 18 -5.884 -3.738 -3.325 1.00 0.00 C ATOM 263 CG ASP A 18 -5.238 -3.908 -4.708 1.00 0.00 C ATOM 264 OD1 ASP A 18 -3.992 -4.008 -4.773 1.00 0.00 O ATOM 265 OD2 ASP A 18 -5.975 -3.948 -5.722 1.00 0.00 O ATOM 0 H ASP A 18 -6.512 -6.115 -3.716 1.00 0.00 H new ATOM 0 HA ASP A 18 -4.404 -4.879 -2.235 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -6.969 -3.718 -3.432 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -5.588 -2.778 -2.903 1.00 0.00 H new ATOM 270 N SER A 19 -7.199 -5.286 -0.638 1.00 0.00 N ATOM 271 CA SER A 19 -7.872 -5.221 0.673 1.00 0.00 C ATOM 272 C SER A 19 -7.070 -5.887 1.804 1.00 0.00 C ATOM 273 O SER A 19 -7.363 -5.667 2.981 1.00 0.00 O ATOM 274 CB SER A 19 -9.257 -5.872 0.601 1.00 0.00 C ATOM 275 OG SER A 19 -10.105 -5.179 -0.306 1.00 0.00 O ATOM 0 H SER A 19 -7.667 -5.913 -1.293 1.00 0.00 H new ATOM 0 HA SER A 19 -7.959 -4.160 0.909 1.00 0.00 H new ATOM 0 HB2 SER A 19 -9.157 -6.911 0.288 1.00 0.00 H new ATOM 0 HB3 SER A 19 -9.710 -5.880 1.592 1.00 0.00 H new ATOM 0 HG SER A 19 -10.981 -5.617 -0.334 1.00 0.00 H new ATOM 281 N ASP A 20 -6.040 -6.672 1.472 1.00 0.00 N ATOM 282 CA ASP A 20 -5.083 -7.241 2.435 1.00 0.00 C ATOM 283 C ASP A 20 -4.138 -6.187 3.048 1.00 0.00 C ATOM 284 O ASP A 20 -3.483 -6.462 4.057 1.00 0.00 O ATOM 285 CB ASP A 20 -4.255 -8.311 1.701 1.00 0.00 C ATOM 286 CG ASP A 20 -5.052 -9.564 1.307 1.00 0.00 C ATOM 287 OD1 ASP A 20 -6.106 -9.865 1.919 1.00 0.00 O ATOM 288 OD2 ASP A 20 -4.596 -10.260 0.370 1.00 0.00 O ATOM 0 H ASP A 20 -5.842 -6.937 0.507 1.00 0.00 H new ATOM 0 HA ASP A 20 -5.649 -7.665 3.265 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -3.827 -7.869 0.801 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -3.422 -8.609 2.337 1.00 0.00 H new ATOM 293 N CYS A 21 -4.074 -4.978 2.477 1.00 0.00 N ATOM 294 CA CYS A 21 -3.070 -3.955 2.784 1.00 0.00 C ATOM 295 C CYS A 21 -3.658 -2.678 3.436 1.00 0.00 C ATOM 296 O CYS A 21 -4.789 -2.293 3.121 1.00 0.00 O ATOM 297 CB CYS A 21 -2.340 -3.631 1.473 1.00 0.00 C ATOM 298 SG CYS A 21 -1.660 -5.077 0.611 1.00 0.00 S ATOM 0 H CYS A 21 -4.741 -4.677 1.767 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.383 -4.348 3.534 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.031 -3.118 0.805 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.528 -2.936 1.687 1.00 0.00 H new ATOM 303 N PRO A 22 -2.909 -1.998 4.334 1.00 0.00 N ATOM 304 CA PRO A 22 -3.384 -0.808 5.050 1.00 0.00 C ATOM 305 C PRO A 22 -3.270 0.489 4.225 1.00 0.00 C ATOM 306 O PRO A 22 -2.510 0.575 3.258 1.00 0.00 O ATOM 307 CB PRO A 22 -2.505 -0.741 6.304 1.00 0.00 C ATOM 308 CG PRO A 22 -1.168 -1.297 5.822 1.00 0.00 C ATOM 309 CD PRO A 22 -1.585 -2.374 4.821 1.00 0.00 C ATOM 0 HA PRO A 22 -4.448 -0.890 5.274 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -2.407 0.280 6.673 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -2.919 -1.336 7.118 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -0.555 -0.526 5.354 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -0.584 -1.713 6.643 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -0.872 -2.436 3.999 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -1.610 -3.355 5.295 1.00 0.00 H new ATOM 317 N GLY A 23 -3.987 1.530 4.664 1.00 0.00 N ATOM 318 CA GLY A 23 -3.991 2.888 4.101 1.00 0.00 C ATOM 319 C GLY A 23 -4.028 2.943 2.567 1.00 0.00 C ATOM 320 O GLY A 23 -4.996 2.498 1.944 1.00 0.00 O ATOM 0 H GLY A 23 -4.614 1.445 5.464 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -4.854 3.427 4.492 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -3.102 3.414 4.449 1.00 0.00 H new ATOM 324 N ALA A 24 -2.978 3.503 1.963 1.00 0.00 N ATOM 325 CA ALA A 24 -2.828 3.713 0.523 1.00 0.00 C ATOM 326 C ALA A 24 -2.064 2.583 -0.205 1.00 0.00 C ATOM 327 O ALA A 24 -1.879 2.665 -1.422 1.00 0.00 O ATOM 328 CB ALA A 24 -2.130 5.064 0.314 1.00 0.00 C ATOM 0 H ALA A 24 -2.172 3.838 2.490 1.00 0.00 H new ATOM 0 HA ALA A 24 -3.824 3.706 0.079 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -2.005 5.247 -0.753 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -2.736 5.858 0.750 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -1.153 5.047 0.797 1.00 0.00 H new ATOM 334 N CYS A 25 -1.598 1.546 0.507 1.00 0.00 N ATOM 335 CA CYS A 25 -0.931 0.408 -0.121 1.00 0.00 C ATOM 336 C CYS A 25 -1.840 -0.361 -1.101 1.00 0.00 C ATOM 337 O CYS A 25 -3.072 -0.320 -1.040 1.00 0.00 O ATOM 338 CB CYS A 25 -0.344 -0.570 0.916 1.00 0.00 C ATOM 339 SG CYS A 25 1.279 -0.233 1.643 1.00 0.00 S ATOM 0 H CYS A 25 -1.674 1.477 1.522 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.113 0.843 -0.695 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.059 -0.645 1.735 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.293 -1.552 0.446 1.00 0.00 H new ATOM 344 N ILE A 26 -1.180 -1.133 -1.959 1.00 0.00 N ATOM 345 CA ILE A 26 -1.732 -2.105 -2.908 1.00 0.00 C ATOM 346 C ILE A 26 -1.050 -3.461 -2.706 1.00 0.00 C ATOM 347 O ILE A 26 0.002 -3.542 -2.065 1.00 0.00 O ATOM 348 CB ILE A 26 -1.530 -1.623 -4.367 1.00 0.00 C ATOM 349 CG1 ILE A 26 -0.037 -1.415 -4.716 1.00 0.00 C ATOM 350 CG2 ILE A 26 -2.350 -0.348 -4.633 1.00 0.00 C ATOM 351 CD1 ILE A 26 0.241 -1.444 -6.222 1.00 0.00 C ATOM 0 H ILE A 26 -0.162 -1.095 -2.016 1.00 0.00 H new ATOM 0 HA ILE A 26 -2.802 -2.204 -2.726 1.00 0.00 H new ATOM 0 HB ILE A 26 -1.895 -2.412 -5.024 1.00 0.00 H new ATOM 0 HG12 ILE A 26 0.294 -0.459 -4.310 1.00 0.00 H new ATOM 0 HG13 ILE A 26 0.555 -2.190 -4.229 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -2.196 -0.024 -5.662 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -3.408 -0.556 -4.473 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -2.028 0.440 -3.953 1.00 0.00 H new ATOM 0 HD11 ILE A 26 1.306 -1.292 -6.398 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -0.060 -2.409 -6.629 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -0.324 -0.651 -6.712 1.00 0.00 H new ATOM 363 N CYS A 27 -1.605 -4.517 -3.292 1.00 0.00 N ATOM 364 CA CYS A 27 -0.940 -5.810 -3.390 1.00 0.00 C ATOM 365 C CYS A 27 -0.027 -5.818 -4.629 1.00 0.00 C ATOM 366 O CYS A 27 -0.496 -5.854 -5.772 1.00 0.00 O ATOM 367 CB CYS A 27 -1.980 -6.929 -3.396 1.00 0.00 C ATOM 368 SG CYS A 27 -1.264 -8.579 -3.214 1.00 0.00 S ATOM 0 H CYS A 27 -2.533 -4.499 -3.714 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.304 -5.985 -2.522 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.690 -6.758 -2.587 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.543 -6.886 -4.329 1.00 0.00 H new ATOM 373 N ARG A 28 1.282 -5.688 -4.395 1.00 0.00 N ATOM 374 CA ARG A 28 2.343 -5.561 -5.405 1.00 0.00 C ATOM 375 C ARG A 28 2.537 -6.883 -6.167 1.00 0.00 C ATOM 376 O ARG A 28 2.024 -7.939 -5.784 1.00 0.00 O ATOM 377 CB ARG A 28 3.654 -5.128 -4.706 1.00 0.00 C ATOM 378 CG ARG A 28 3.550 -3.843 -3.860 1.00 0.00 C ATOM 379 CD ARG A 28 3.550 -2.559 -4.698 1.00 0.00 C ATOM 380 NE ARG A 28 4.910 -1.997 -4.848 1.00 0.00 N ATOM 381 CZ ARG A 28 5.280 -1.001 -5.630 1.00 0.00 C ATOM 382 NH1 ARG A 28 4.507 -0.501 -6.549 1.00 0.00 N ATOM 383 NH2 ARG A 28 6.450 -0.453 -5.503 1.00 0.00 N ATOM 0 H ARG A 28 1.653 -5.667 -3.445 1.00 0.00 H new ATOM 0 HA ARG A 28 2.057 -4.804 -6.136 1.00 0.00 H new ATOM 0 HB2 ARG A 28 3.991 -5.941 -4.063 1.00 0.00 H new ATOM 0 HB3 ARG A 28 4.422 -4.983 -5.466 1.00 0.00 H new ATOM 0 HG2 ARG A 28 2.636 -3.881 -3.267 1.00 0.00 H new ATOM 0 HG3 ARG A 28 4.384 -3.810 -3.159 1.00 0.00 H new ATOM 0 HD2 ARG A 28 3.133 -2.769 -5.683 1.00 0.00 H new ATOM 0 HD3 ARG A 28 2.901 -1.819 -4.229 1.00 0.00 H new ATOM 0 HE ARG A 28 5.643 -2.427 -4.284 1.00 0.00 H new ATOM 0 HH11 ARG A 28 3.570 -0.880 -6.689 1.00 0.00 H new ATOM 0 HH12 ARG A 28 4.838 0.270 -7.130 1.00 0.00 H new ATOM 0 HH21 ARG A 28 7.097 -0.792 -4.791 1.00 0.00 H new ATOM 0 HH22 ARG A 28 6.722 0.316 -6.115 1.00 0.00 H new ATOM 397 N GLY A 29 3.332 -6.840 -7.235 1.00 0.00 N ATOM 398 CA GLY A 29 3.540 -7.960 -8.169 1.00 0.00 C ATOM 399 C GLY A 29 4.340 -9.136 -7.591 1.00 0.00 C ATOM 400 O GLY A 29 4.300 -10.242 -8.133 1.00 0.00 O ATOM 0 H GLY A 29 3.865 -6.008 -7.486 1.00 0.00 H new ATOM 0 HA2 GLY A 29 2.568 -8.326 -8.498 1.00 0.00 H new ATOM 0 HA3 GLY A 29 4.056 -7.587 -9.054 1.00 0.00 H new ATOM 404 N ASN A 30 5.043 -8.911 -6.476 1.00 0.00 N ATOM 405 CA ASN A 30 5.792 -9.927 -5.722 1.00 0.00 C ATOM 406 C ASN A 30 4.942 -10.722 -4.701 1.00 0.00 C ATOM 407 O ASN A 30 5.465 -11.634 -4.055 1.00 0.00 O ATOM 408 CB ASN A 30 7.007 -9.253 -5.051 1.00 0.00 C ATOM 409 CG ASN A 30 6.659 -8.416 -3.830 1.00 0.00 C ATOM 410 OD1 ASN A 30 5.569 -7.882 -3.693 1.00 0.00 O ATOM 411 ND2 ASN A 30 7.573 -8.274 -2.898 1.00 0.00 N ATOM 0 H ASN A 30 5.110 -7.983 -6.057 1.00 0.00 H new ATOM 0 HA ASN A 30 6.125 -10.681 -6.436 1.00 0.00 H new ATOM 0 HB2 ASN A 30 7.720 -10.024 -4.758 1.00 0.00 H new ATOM 0 HB3 ASN A 30 7.506 -8.618 -5.783 1.00 0.00 H new ATOM 0 HD21 ASN A 30 7.371 -7.720 -2.066 1.00 0.00 H new ATOM 0 HD22 ASN A 30 8.485 -8.717 -3.006 1.00 0.00 H new ATOM 418 N GLY A 31 3.651 -10.397 -4.533 1.00 0.00 N ATOM 419 CA GLY A 31 2.743 -11.073 -3.591 1.00 0.00 C ATOM 420 C GLY A 31 2.759 -10.513 -2.160 1.00 0.00 C ATOM 421 O GLY A 31 2.373 -11.212 -1.224 1.00 0.00 O ATOM 0 H GLY A 31 3.201 -9.646 -5.056 1.00 0.00 H new ATOM 0 HA2 GLY A 31 1.727 -11.008 -3.979 1.00 0.00 H new ATOM 0 HA3 GLY A 31 3.003 -12.131 -3.554 1.00 0.00 H new ATOM 425 N TYR A 32 3.201 -9.266 -1.976 1.00 0.00 N ATOM 426 CA TYR A 32 3.212 -8.534 -0.702 1.00 0.00 C ATOM 427 C TYR A 32 2.620 -7.124 -0.855 1.00 0.00 C ATOM 428 O TYR A 32 2.516 -6.585 -1.958 1.00 0.00 O ATOM 429 CB TYR A 32 4.656 -8.411 -0.205 1.00 0.00 C ATOM 430 CG TYR A 32 5.319 -9.645 0.372 1.00 0.00 C ATOM 431 CD1 TYR A 32 5.968 -10.574 -0.464 1.00 0.00 C ATOM 432 CD2 TYR A 32 5.402 -9.787 1.769 1.00 0.00 C ATOM 433 CE1 TYR A 32 6.719 -11.624 0.099 1.00 0.00 C ATOM 434 CE2 TYR A 32 6.185 -10.806 2.340 1.00 0.00 C ATOM 435 CZ TYR A 32 6.848 -11.731 1.502 1.00 0.00 C ATOM 436 OH TYR A 32 7.613 -12.722 2.038 1.00 0.00 O ATOM 0 H TYR A 32 3.579 -8.712 -2.745 1.00 0.00 H new ATOM 0 HA TYR A 32 2.602 -9.089 0.011 1.00 0.00 H new ATOM 0 HB2 TYR A 32 5.267 -8.063 -1.038 1.00 0.00 H new ATOM 0 HB3 TYR A 32 4.681 -7.632 0.557 1.00 0.00 H new ATOM 0 HD1 TYR A 32 5.890 -10.481 -1.537 1.00 0.00 H new ATOM 0 HD2 TYR A 32 4.859 -9.107 2.409 1.00 0.00 H new ATOM 0 HE1 TYR A 32 7.197 -12.349 -0.543 1.00 0.00 H new ATOM 0 HE2 TYR A 32 6.279 -10.881 3.413 1.00 0.00 H new ATOM 0 HH TYR A 32 7.597 -12.655 3.016 1.00 0.00 H new ATOM 446 N CYS A 33 2.247 -6.500 0.261 1.00 0.00 N ATOM 447 CA CYS A 33 1.781 -5.114 0.289 1.00 0.00 C ATOM 448 C CYS A 33 2.905 -4.094 -0.002 1.00 0.00 C ATOM 449 O CYS A 33 4.070 -4.325 0.335 1.00 0.00 O ATOM 450 CB CYS A 33 1.155 -4.859 1.661 1.00 0.00 C ATOM 451 SG CYS A 33 -0.341 -5.835 1.964 1.00 0.00 S ATOM 0 H CYS A 33 2.260 -6.945 1.179 1.00 0.00 H new ATOM 0 HA CYS A 33 1.048 -4.975 -0.505 1.00 0.00 H new ATOM 0 HB2 CYS A 33 1.889 -5.084 2.434 1.00 0.00 H new ATOM 0 HB3 CYS A 33 0.913 -3.800 1.750 1.00 0.00 H new ATOM 456 N GLY A 34 2.554 -2.933 -0.571 1.00 0.00 N ATOM 457 CA GLY A 34 3.466 -1.793 -0.748 1.00 0.00 C ATOM 458 C GLY A 34 2.753 -0.532 -1.241 1.00 0.00 C ATOM 459 O GLY A 34 1.639 -0.614 -1.757 1.00 0.00 O ATOM 0 H GLY A 34 1.615 -2.756 -0.927 1.00 0.00 H new ATOM 0 HA2 GLY A 34 3.960 -1.578 0.200 1.00 0.00 H new ATOM 0 HA3 GLY A 34 4.246 -2.065 -1.459 1.00 0.00 H new TER 463 GLY A 34