USER MOD reduce.3.24.130724 H: found=0, std=0, add=100, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 100 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 4 SER OG : rot 180:sc= 0 USER MOD Single : A 10 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 LYS NZ :NH3+ -134:sc= 0.563 (180deg=0.271) USER MOD Single : A 12 HIS :FLIP no HE2:sc= 0.208 F(o=-1.3,f=0.21) USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 -3.465 3.757 -3.848 1.00 0.00 N ATOM 11 CA CYS A 2 -2.920 2.410 -3.725 1.00 0.00 C ATOM 12 C CYS A 2 -2.716 2.096 -2.278 1.00 0.00 C ATOM 13 O CYS A 2 -3.063 1.041 -1.796 1.00 0.00 O ATOM 14 CB CYS A 2 -1.577 2.358 -4.420 1.00 0.00 C ATOM 15 SG CYS A 2 -0.792 0.714 -4.487 1.00 0.00 S ATOM 0 HA CYS A 2 -3.607 1.692 -4.173 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.700 2.724 -5.439 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.899 3.045 -3.914 1.00 0.00 H new ATOM 20 N CYS A 3 -2.209 3.064 -1.587 1.00 0.00 N ATOM 21 CA CYS A 3 -1.924 2.958 -0.174 1.00 0.00 C ATOM 22 C CYS A 3 -3.222 2.926 0.651 1.00 0.00 C ATOM 23 O CYS A 3 -3.212 2.623 1.830 1.00 0.00 O ATOM 24 CB CYS A 3 -0.999 4.101 0.265 1.00 0.00 C ATOM 25 SG CYS A 3 -0.407 4.007 1.992 1.00 0.00 S ATOM 0 H CYS A 3 -1.973 3.972 -1.987 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.407 2.016 0.009 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.134 4.121 -0.398 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.526 5.045 0.130 1.00 0.00 H new ATOM 30 N SER A 4 -4.343 3.193 0.010 1.00 0.00 N ATOM 31 CA SER A 4 -5.617 3.137 0.661 1.00 0.00 C ATOM 32 C SER A 4 -6.179 1.713 0.535 1.00 0.00 C ATOM 33 O SER A 4 -7.195 1.370 1.142 1.00 0.00 O ATOM 34 CB SER A 4 -6.546 4.107 -0.030 1.00 0.00 C ATOM 35 OG SER A 4 -5.894 5.352 -0.259 1.00 0.00 O ATOM 0 H SER A 4 -4.386 3.454 -0.975 1.00 0.00 H new ATOM 0 HA SER A 4 -5.520 3.398 1.715 1.00 0.00 H new ATOM 0 HB2 SER A 4 -6.880 3.686 -0.978 1.00 0.00 H new ATOM 0 HB3 SER A 4 -7.436 4.264 0.580 1.00 0.00 H new ATOM 0 HG SER A 4 -6.511 5.966 -0.709 1.00 0.00 H new ATOM 41 N ASP A 5 -5.504 0.903 -0.245 1.00 0.00 N ATOM 42 CA ASP A 5 -5.907 -0.468 -0.494 1.00 0.00 C ATOM 43 C ASP A 5 -4.808 -1.407 -0.031 1.00 0.00 C ATOM 44 O ASP A 5 -3.727 -1.398 -0.594 1.00 0.00 O ATOM 45 CB ASP A 5 -6.174 -0.666 -1.988 1.00 0.00 C ATOM 46 CG ASP A 5 -6.509 -2.091 -2.347 1.00 0.00 C ATOM 47 OD1 ASP A 5 -7.693 -2.490 -2.217 1.00 0.00 O ATOM 48 OD2 ASP A 5 -5.616 -2.824 -2.798 1.00 0.00 O ATOM 0 H ASP A 5 -4.650 1.176 -0.732 1.00 0.00 H new ATOM 0 HA ASP A 5 -6.821 -0.686 0.058 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -6.996 -0.018 -2.293 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -5.296 -0.353 -2.552 1.00 0.00 H new ATOM 53 N PRO A 6 -5.052 -2.205 1.023 1.00 0.00 N ATOM 54 CA PRO A 6 -4.041 -3.109 1.590 1.00 0.00 C ATOM 55 C PRO A 6 -3.264 -3.994 0.567 1.00 0.00 C ATOM 56 O PRO A 6 -2.044 -3.973 0.601 1.00 0.00 O ATOM 57 CB PRO A 6 -4.796 -3.926 2.642 1.00 0.00 C ATOM 58 CG PRO A 6 -5.968 -3.076 3.005 1.00 0.00 C ATOM 59 CD PRO A 6 -6.325 -2.282 1.771 1.00 0.00 C ATOM 0 HA PRO A 6 -3.223 -2.527 2.015 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -5.113 -4.890 2.244 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -4.170 -4.130 3.510 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -6.808 -3.692 3.326 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -5.723 -2.413 3.835 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -7.103 -2.776 1.188 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -6.700 -1.291 2.027 1.00 0.00 H new ATOM 67 N PRO A 7 -3.922 -4.768 -0.364 1.00 0.00 N ATOM 68 CA PRO A 7 -3.182 -5.576 -1.356 1.00 0.00 C ATOM 69 C PRO A 7 -2.305 -4.716 -2.282 1.00 0.00 C ATOM 70 O PRO A 7 -1.251 -5.155 -2.740 1.00 0.00 O ATOM 71 CB PRO A 7 -4.285 -6.272 -2.162 1.00 0.00 C ATOM 72 CG PRO A 7 -5.463 -6.259 -1.262 1.00 0.00 C ATOM 73 CD PRO A 7 -5.382 -4.961 -0.519 1.00 0.00 C ATOM 0 HA PRO A 7 -2.492 -6.267 -0.872 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -4.490 -5.744 -3.093 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -4.000 -7.290 -2.429 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -6.391 -6.330 -1.829 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -5.443 -7.106 -0.576 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -5.842 -4.145 -1.077 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -5.889 -5.013 0.445 1.00 0.00 H new ATOM 81 N CYS A 8 -2.733 -3.505 -2.553 1.00 0.00 N ATOM 82 CA CYS A 8 -1.961 -2.607 -3.393 1.00 0.00 C ATOM 83 C CYS A 8 -0.798 -2.026 -2.566 1.00 0.00 C ATOM 84 O CYS A 8 0.356 -2.039 -2.995 1.00 0.00 O ATOM 85 CB CYS A 8 -2.867 -1.481 -3.943 1.00 0.00 C ATOM 86 SG CYS A 8 -2.170 -0.499 -5.333 1.00 0.00 S ATOM 0 H CYS A 8 -3.610 -3.115 -2.207 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.554 -3.153 -4.244 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.807 -1.925 -4.272 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.105 -0.800 -3.126 1.00 0.00 H new ATOM 91 N ARG A 9 -1.117 -1.597 -1.350 1.00 0.00 N ATOM 92 CA ARG A 9 -0.174 -0.968 -0.406 1.00 0.00 C ATOM 93 C ARG A 9 0.924 -1.936 -0.037 1.00 0.00 C ATOM 94 O ARG A 9 2.063 -1.555 0.177 1.00 0.00 O ATOM 95 CB ARG A 9 -0.945 -0.626 0.843 1.00 0.00 C ATOM 96 CG ARG A 9 -0.219 0.258 1.844 1.00 0.00 C ATOM 97 CD ARG A 9 -1.102 0.526 3.056 1.00 0.00 C ATOM 98 NE ARG A 9 -1.487 -0.718 3.722 1.00 0.00 N ATOM 99 CZ ARG A 9 -2.522 -0.890 4.555 1.00 0.00 C ATOM 100 NH1 ARG A 9 -3.323 0.130 4.871 1.00 0.00 N ATOM 101 NH2 ARG A 9 -2.747 -2.088 5.074 1.00 0.00 N ATOM 0 H ARG A 9 -2.062 -1.675 -0.975 1.00 0.00 H new ATOM 0 HA ARG A 9 0.271 -0.084 -0.862 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -1.871 -0.130 0.552 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -1.224 -1.554 1.341 1.00 0.00 H new ATOM 0 HG2 ARG A 9 0.706 -0.224 2.160 1.00 0.00 H new ATOM 0 HG3 ARG A 9 0.058 1.201 1.372 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -0.572 1.168 3.759 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -1.996 1.065 2.744 1.00 0.00 H new ATOM 0 HE ARG A 9 -0.909 -1.537 3.533 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -3.151 1.055 4.477 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -4.107 -0.015 5.507 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -2.135 -2.869 4.838 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -3.532 -2.229 5.709 1.00 0.00 H new ATOM 115 N ASN A 10 0.544 -3.178 0.042 1.00 0.00 N ATOM 116 CA ASN A 10 1.448 -4.306 0.357 1.00 0.00 C ATOM 117 C ASN A 10 2.602 -4.431 -0.646 1.00 0.00 C ATOM 118 O ASN A 10 3.653 -4.985 -0.341 1.00 0.00 O ATOM 119 CB ASN A 10 0.650 -5.624 0.466 1.00 0.00 C ATOM 120 CG ASN A 10 1.498 -6.843 0.818 1.00 0.00 C ATOM 121 OD1 ASN A 10 1.750 -7.125 1.995 1.00 0.00 O ATOM 122 ND2 ASN A 10 1.886 -7.603 -0.172 1.00 0.00 N ATOM 0 H ASN A 10 -0.422 -3.468 -0.110 1.00 0.00 H new ATOM 0 HA ASN A 10 1.904 -4.097 1.325 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -0.125 -5.504 1.223 1.00 0.00 H new ATOM 0 HB3 ASN A 10 0.145 -5.809 -0.482 1.00 0.00 H new ATOM 0 HD21 ASN A 10 2.412 -8.456 0.016 1.00 0.00 H new ATOM 0 HD22 ASN A 10 1.662 -7.343 -1.133 1.00 0.00 H new ATOM 129 N LYS A 11 2.422 -3.883 -1.819 1.00 0.00 N ATOM 130 CA LYS A 11 3.435 -3.905 -2.834 1.00 0.00 C ATOM 131 C LYS A 11 4.329 -2.686 -2.696 1.00 0.00 C ATOM 132 O LYS A 11 5.381 -2.589 -3.334 1.00 0.00 O ATOM 133 CB LYS A 11 2.768 -3.878 -4.193 1.00 0.00 C ATOM 134 CG LYS A 11 1.878 -5.071 -4.462 1.00 0.00 C ATOM 135 CD LYS A 11 1.306 -5.031 -5.860 1.00 0.00 C ATOM 136 CE LYS A 11 0.367 -6.204 -6.118 1.00 0.00 C ATOM 137 NZ LYS A 11 -0.839 -6.164 -5.259 1.00 0.00 N ATOM 0 H LYS A 11 1.563 -3.407 -2.096 1.00 0.00 H new ATOM 0 HA LYS A 11 4.037 -4.807 -2.727 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.174 -2.968 -4.278 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.537 -3.830 -4.964 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.449 -5.990 -4.327 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.065 -5.091 -3.736 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.768 -4.095 -6.006 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.118 -5.048 -6.586 1.00 0.00 H new ATOM 0 HE2 LYS A 11 0.064 -6.199 -7.165 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.902 -7.138 -5.945 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.009 -7.107 -4.855 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.695 -5.479 -4.490 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.661 -5.878 -5.828 1.00 0.00 H new ATOM 151 N HIS A 12 3.927 -1.788 -1.829 1.00 0.00 N ATOM 152 CA HIS A 12 4.583 -0.510 -1.658 1.00 0.00 C ATOM 153 C HIS A 12 4.857 -0.192 -0.158 1.00 0.00 C ATOM 154 O HIS A 12 4.637 0.955 0.284 1.00 0.00 O ATOM 155 CB HIS A 12 3.677 0.577 -2.272 1.00 0.00 C ATOM 156 CG HIS A 12 3.438 0.401 -3.743 1.00 0.00 C ATOM 157 ND1 HIS A 12 2.386 -0.143 -4.387 1.00 0.00 N flip ATOM 158 CD2 HIS A 12 4.344 0.737 -4.719 1.00 0.00 C flip ATOM 159 CE1 HIS A 12 2.632 -0.147 -5.752 1.00 0.00 C flip ATOM 160 NE2 HIS A 12 3.828 0.388 -5.899 1.00 0.00 N flip ATOM 0 H HIS A 12 3.125 -1.924 -1.214 1.00 0.00 H new ATOM 0 HA HIS A 12 5.551 -0.538 -2.158 1.00 0.00 H new ATOM 0 HB2 HIS A 12 2.718 0.574 -1.754 1.00 0.00 H new ATOM 0 HB3 HIS A 12 4.129 1.554 -2.100 1.00 0.00 H new ATOM 0 HD1 HIS A 12 1.540 -0.497 -3.940 1.00 0.00 H new ATOM 0 HD2 HIS A 12 5.306 1.202 -4.559 1.00 0.00 H new ATOM 0 HE1 HIS A 12 1.980 -0.512 -6.532 1.00 0.00 H new ATOM 168 N PRO A 13 5.445 -1.147 0.641 1.00 0.00 N ATOM 169 CA PRO A 13 5.664 -0.939 2.075 1.00 0.00 C ATOM 170 C PRO A 13 6.815 0.027 2.318 1.00 0.00 C ATOM 171 O PRO A 13 7.010 0.524 3.423 1.00 0.00 O ATOM 172 CB PRO A 13 6.014 -2.343 2.615 1.00 0.00 C ATOM 173 CG PRO A 13 5.820 -3.273 1.464 1.00 0.00 C ATOM 174 CD PRO A 13 5.989 -2.445 0.230 1.00 0.00 C ATOM 0 HA PRO A 13 4.793 -0.504 2.565 1.00 0.00 H new ATOM 0 HB2 PRO A 13 7.041 -2.379 2.979 1.00 0.00 H new ATOM 0 HB3 PRO A 13 5.369 -2.614 3.451 1.00 0.00 H new ATOM 0 HG2 PRO A 13 6.547 -4.085 1.492 1.00 0.00 H new ATOM 0 HG3 PRO A 13 4.831 -3.730 1.494 1.00 0.00 H new ATOM 0 HD2 PRO A 13 7.035 -2.370 -0.068 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.445 -2.863 -0.617 1.00 0.00 H new ATOM 182 N ASP A 14 7.572 0.286 1.264 1.00 0.00 N ATOM 183 CA ASP A 14 8.669 1.234 1.312 1.00 0.00 C ATOM 184 C ASP A 14 8.136 2.632 1.522 1.00 0.00 C ATOM 185 O ASP A 14 8.658 3.391 2.327 1.00 0.00 O ATOM 186 CB ASP A 14 9.492 1.187 0.027 1.00 0.00 C ATOM 187 CG ASP A 14 10.565 2.255 -0.011 1.00 0.00 C ATOM 188 OD1 ASP A 14 11.651 2.049 0.571 1.00 0.00 O ATOM 189 OD2 ASP A 14 10.338 3.322 -0.622 1.00 0.00 O ATOM 0 H ASP A 14 7.442 -0.155 0.353 1.00 0.00 H new ATOM 0 HA ASP A 14 9.315 0.961 2.146 1.00 0.00 H new ATOM 0 HB2 ASP A 14 9.957 0.206 -0.068 1.00 0.00 H new ATOM 0 HB3 ASP A 14 8.830 1.310 -0.830 1.00 0.00 H new ATOM 194 N LEU A 15 7.078 2.959 0.816 1.00 0.00 N ATOM 195 CA LEU A 15 6.494 4.252 0.935 1.00 0.00 C ATOM 196 C LEU A 15 5.431 4.274 2.030 1.00 0.00 C ATOM 197 O LEU A 15 5.338 5.227 2.793 1.00 0.00 O ATOM 198 CB LEU A 15 6.036 4.817 -0.444 1.00 0.00 C ATOM 199 CG LEU A 15 5.084 3.971 -1.313 1.00 0.00 C ATOM 200 CD1 LEU A 15 3.637 4.108 -0.882 1.00 0.00 C ATOM 201 CD2 LEU A 15 5.243 4.324 -2.780 1.00 0.00 C ATOM 0 H LEU A 15 6.612 2.338 0.155 1.00 0.00 H new ATOM 0 HA LEU A 15 7.260 4.954 1.266 1.00 0.00 H new ATOM 0 HB2 LEU A 15 5.553 5.777 -0.263 1.00 0.00 H new ATOM 0 HB3 LEU A 15 6.931 5.016 -1.033 1.00 0.00 H new ATOM 0 HG LEU A 15 5.362 2.927 -1.170 1.00 0.00 H new ATOM 0 HD11 LEU A 15 3.006 3.493 -1.524 1.00 0.00 H new ATOM 0 HD12 LEU A 15 3.532 3.778 0.152 1.00 0.00 H new ATOM 0 HD13 LEU A 15 3.330 5.151 -0.963 1.00 0.00 H new ATOM 0 HD21 LEU A 15 4.563 3.716 -3.376 1.00 0.00 H new ATOM 0 HD22 LEU A 15 5.011 5.379 -2.928 1.00 0.00 H new ATOM 0 HD23 LEU A 15 6.270 4.131 -3.091 1.00 0.00 H new ATOM 213 N CYS A 16 4.681 3.210 2.147 1.00 0.00 N ATOM 214 CA CYS A 16 3.710 3.083 3.175 1.00 0.00 C ATOM 215 C CYS A 16 4.075 1.946 4.107 1.00 0.00 C ATOM 216 O CYS A 16 3.717 0.793 3.866 1.00 0.00 O ATOM 217 CB CYS A 16 2.350 2.857 2.561 1.00 0.00 C ATOM 218 SG CYS A 16 1.586 4.343 1.833 1.00 0.00 S ATOM 0 H CYS A 16 4.736 2.406 1.521 1.00 0.00 H new ATOM 0 HA CYS A 16 3.683 4.003 3.760 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.438 2.094 1.787 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.683 2.460 3.326 1.00 0.00 H new