USER MOD reduce.3.24.130724 H: found=0, std=0, add=121, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 122 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 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 HIS : no HD1:sc= -0.229 X(o=-0.23,f=-0.028) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 81:sc= 0.185 USER MOD ----------------------------------------------------------------- ATOM 37 N LYS A 3 -2.012 -9.930 -1.178 1.00 0.00 N ATOM 38 CA LYS A 3 -2.013 -8.711 -1.968 1.00 0.00 C ATOM 39 C LYS A 3 -2.110 -7.502 -1.035 1.00 0.00 C ATOM 40 O LYS A 3 -2.271 -6.372 -1.492 1.00 0.00 O ATOM 41 CB LYS A 3 -3.117 -8.759 -3.027 1.00 0.00 C ATOM 42 CG LYS A 3 -2.560 -9.212 -4.378 1.00 0.00 C ATOM 43 CD LYS A 3 -3.346 -10.407 -4.923 1.00 0.00 C ATOM 44 CE LYS A 3 -4.674 -9.956 -5.537 1.00 0.00 C ATOM 45 NZ LYS A 3 -5.696 -11.017 -5.400 1.00 0.00 N ATOM 0 HA LYS A 3 -1.077 -8.615 -2.519 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -3.904 -9.442 -2.707 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -3.572 -7.774 -3.129 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -2.606 -8.387 -5.089 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -1.509 -9.482 -4.270 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -2.751 -10.926 -5.675 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -3.536 -11.119 -4.120 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -5.018 -9.046 -5.045 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -4.531 -9.715 -6.590 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -6.590 -10.694 -5.822 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -5.373 -11.876 -5.889 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -5.845 -11.228 -4.392 1.00 0.00 H new ATOM 58 N ASP A 4 -2.007 -7.782 0.256 1.00 0.00 N ATOM 59 CA ASP A 4 -2.081 -6.732 1.258 1.00 0.00 C ATOM 60 C ASP A 4 -0.740 -5.999 1.321 1.00 0.00 C ATOM 61 O ASP A 4 -0.672 -4.861 1.784 1.00 0.00 O ATOM 62 CB ASP A 4 -2.369 -7.312 2.644 1.00 0.00 C ATOM 63 CG ASP A 4 -3.776 -7.041 3.180 1.00 0.00 C ATOM 64 OD1 ASP A 4 -4.738 -7.741 2.833 1.00 0.00 O ATOM 65 OD2 ASP A 4 -3.865 -6.047 3.998 1.00 0.00 O ATOM 0 H ASP A 4 -1.873 -8.721 0.631 1.00 0.00 H new ATOM 0 HA ASP A 4 -2.887 -6.054 0.977 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -2.211 -8.390 2.610 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -1.644 -6.906 3.349 1.00 0.00 H new ATOM 71 N LEU A 5 0.293 -6.679 0.848 1.00 0.00 N ATOM 72 CA LEU A 5 1.629 -6.107 0.845 1.00 0.00 C ATOM 73 C LEU A 5 1.644 -4.862 -0.044 1.00 0.00 C ATOM 74 O LEU A 5 2.402 -3.926 0.203 1.00 0.00 O ATOM 75 CB LEU A 5 2.663 -7.161 0.446 1.00 0.00 C ATOM 76 CG LEU A 5 4.122 -6.821 0.758 1.00 0.00 C ATOM 77 CD1 LEU A 5 4.858 -8.033 1.332 1.00 0.00 C ATOM 78 CD2 LEU A 5 4.827 -6.254 -0.477 1.00 0.00 C ATOM 0 H LEU A 5 0.232 -7.622 0.464 1.00 0.00 H new ATOM 0 HA LEU A 5 1.908 -5.786 1.849 1.00 0.00 H new ATOM 0 HB2 LEU A 5 2.413 -8.095 0.949 1.00 0.00 H new ATOM 0 HB3 LEU A 5 2.574 -7.342 -0.625 1.00 0.00 H new ATOM 0 HG LEU A 5 4.136 -6.045 1.523 1.00 0.00 H new ATOM 0 HD11 LEU A 5 5.893 -7.763 1.545 1.00 0.00 H new ATOM 0 HD12 LEU A 5 4.370 -8.353 2.253 1.00 0.00 H new ATOM 0 HD13 LEU A 5 4.837 -8.848 0.608 1.00 0.00 H new ATOM 0 HD21 LEU A 5 5.862 -6.020 -0.230 1.00 0.00 H new ATOM 0 HD22 LEU A 5 4.803 -6.991 -1.280 1.00 0.00 H new ATOM 0 HD23 LEU A 5 4.318 -5.347 -0.802 1.00 0.00 H new ATOM 90 N ARG A 6 0.796 -4.893 -1.063 1.00 0.00 N ATOM 91 CA ARG A 6 0.702 -3.778 -1.991 1.00 0.00 C ATOM 92 C ARG A 6 -0.047 -2.612 -1.346 1.00 0.00 C ATOM 93 O ARG A 6 0.081 -1.470 -1.782 1.00 0.00 O ATOM 94 CB ARG A 6 -0.019 -4.192 -3.275 1.00 0.00 C ATOM 95 CG ARG A 6 0.939 -4.185 -4.469 1.00 0.00 C ATOM 96 CD ARG A 6 1.278 -5.612 -4.907 1.00 0.00 C ATOM 97 NE ARG A 6 0.631 -5.909 -6.205 1.00 0.00 N ATOM 98 CZ ARG A 6 1.047 -6.874 -7.053 1.00 0.00 C ATOM 99 NH1 ARG A 6 2.113 -7.643 -6.747 1.00 0.00 N ATOM 100 NH2 ARG A 6 0.396 -7.053 -8.187 1.00 0.00 N ATOM 0 H ARG A 6 0.169 -5.672 -1.266 1.00 0.00 H new ATOM 0 HA ARG A 6 1.716 -3.467 -2.241 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -0.445 -5.188 -3.152 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -0.849 -3.511 -3.466 1.00 0.00 H new ATOM 0 HG2 ARG A 6 0.487 -3.643 -5.300 1.00 0.00 H new ATOM 0 HG3 ARG A 6 1.854 -3.655 -4.203 1.00 0.00 H new ATOM 0 HD2 ARG A 6 2.358 -5.728 -4.995 1.00 0.00 H new ATOM 0 HD3 ARG A 6 0.942 -6.323 -4.152 1.00 0.00 H new ATOM 0 HE ARG A 6 -0.179 -5.351 -6.475 1.00 0.00 H new ATOM 0 HH11 ARG A 6 2.612 -7.498 -5.869 1.00 0.00 H new ATOM 0 HH12 ARG A 6 2.420 -8.370 -7.394 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -0.408 -6.467 -8.411 1.00 0.00 H new ATOM 0 HH22 ARG A 6 0.697 -7.777 -8.839 1.00 0.00 H new ATOM 114 N HIS A 7 -0.815 -2.939 -0.317 1.00 0.00 N ATOM 115 CA HIS A 7 -1.585 -1.933 0.394 1.00 0.00 C ATOM 116 C HIS A 7 -0.655 -1.112 1.289 1.00 0.00 C ATOM 117 O HIS A 7 -0.978 0.017 1.656 1.00 0.00 O ATOM 118 CB HIS A 7 -2.737 -2.576 1.167 1.00 0.00 C ATOM 119 CG HIS A 7 -4.106 -2.097 0.742 1.00 0.00 C ATOM 120 ND1 HIS A 7 -5.198 -2.940 0.645 1.00 0.00 N ATOM 121 CD2 HIS A 7 -4.545 -0.855 0.390 1.00 0.00 C ATOM 122 CE1 HIS A 7 -6.243 -2.227 0.251 1.00 0.00 C ATOM 123 NE2 HIS A 7 -5.837 -0.935 0.093 1.00 0.00 N ATOM 0 H HIS A 7 -0.920 -3.888 0.042 1.00 0.00 H new ATOM 0 HA HIS A 7 -2.042 -1.248 -0.320 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -2.687 -3.658 1.041 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -2.606 -2.373 2.230 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -3.944 0.042 0.358 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -7.241 -2.603 0.084 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -6.428 -0.158 -0.204 1.00 0.00 H new ATOM 131 N ALA A 8 0.481 -1.711 1.615 1.00 0.00 N ATOM 132 CA ALA A 8 1.460 -1.050 2.461 1.00 0.00 C ATOM 133 C ALA A 8 2.057 0.140 1.708 1.00 0.00 C ATOM 134 O ALA A 8 2.452 1.132 2.319 1.00 0.00 O ATOM 135 CB ALA A 8 2.524 -2.060 2.895 1.00 0.00 C ATOM 0 H ALA A 8 0.745 -2.647 1.308 1.00 0.00 H new ATOM 0 HA ALA A 8 0.989 -0.665 3.365 1.00 0.00 H new ATOM 0 HB1 ALA A 8 3.259 -1.564 3.530 1.00 0.00 H new ATOM 0 HB2 ALA A 8 2.052 -2.870 3.451 1.00 0.00 H new ATOM 0 HB3 ALA A 8 3.021 -2.466 2.014 1.00 0.00 H new ATOM 141 N PHE A 9 2.106 0.002 0.391 1.00 0.00 N ATOM 142 CA PHE A 9 2.649 1.054 -0.453 1.00 0.00 C ATOM 143 C PHE A 9 1.744 2.286 -0.442 1.00 0.00 C ATOM 144 O PHE A 9 2.198 3.396 -0.719 1.00 0.00 O ATOM 145 CB PHE A 9 2.716 0.495 -1.875 1.00 0.00 C ATOM 146 CG PHE A 9 4.060 0.721 -2.570 1.00 0.00 C ATOM 147 CD1 PHE A 9 4.400 1.964 -3.005 1.00 0.00 C ATOM 148 CD2 PHE A 9 4.916 -0.319 -2.752 1.00 0.00 C ATOM 149 CE1 PHE A 9 5.647 2.175 -3.651 1.00 0.00 C ATOM 150 CE2 PHE A 9 6.163 -0.110 -3.398 1.00 0.00 C ATOM 151 CZ PHE A 9 6.502 1.133 -3.833 1.00 0.00 C ATOM 0 H PHE A 9 1.779 -0.822 -0.113 1.00 0.00 H new ATOM 0 HA PHE A 9 3.631 1.356 -0.089 1.00 0.00 H new ATOM 0 HB2 PHE A 9 2.510 -0.575 -1.844 1.00 0.00 H new ATOM 0 HB3 PHE A 9 1.928 0.954 -2.472 1.00 0.00 H new ATOM 0 HD1 PHE A 9 3.721 2.791 -2.859 1.00 0.00 H new ATOM 0 HD2 PHE A 9 4.647 -1.306 -2.405 1.00 0.00 H new ATOM 0 HE1 PHE A 9 5.916 3.162 -3.997 1.00 0.00 H new ATOM 0 HE2 PHE A 9 6.842 -0.937 -3.544 1.00 0.00 H new ATOM 0 HZ PHE A 9 7.451 1.293 -4.323 1.00 0.00 H new ATOM 161 N ARG A 10 0.480 2.051 -0.122 1.00 0.00 N ATOM 162 CA ARG A 10 -0.492 3.129 -0.072 1.00 0.00 C ATOM 163 C ARG A 10 -0.239 4.018 1.147 1.00 0.00 C ATOM 164 O ARG A 10 -0.627 5.184 1.161 1.00 0.00 O ATOM 165 CB ARG A 10 -1.919 2.581 -0.006 1.00 0.00 C ATOM 166 CG ARG A 10 -2.868 3.418 -0.866 1.00 0.00 C ATOM 167 CD ARG A 10 -3.258 2.669 -2.142 1.00 0.00 C ATOM 168 NE ARG A 10 -4.181 3.495 -2.952 1.00 0.00 N ATOM 169 CZ ARG A 10 -5.501 3.622 -2.699 1.00 0.00 C ATOM 170 NH1 ARG A 10 -6.064 2.978 -1.655 1.00 0.00 N ATOM 171 NH2 ARG A 10 -6.233 4.386 -3.489 1.00 0.00 N ATOM 0 H ARG A 10 0.107 1.129 0.105 1.00 0.00 H new ATOM 0 HA ARG A 10 -0.381 3.717 -0.983 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -1.931 1.546 -0.347 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -2.265 2.580 1.028 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -3.764 3.660 -0.294 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -2.391 4.363 -1.126 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -2.366 2.432 -2.721 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -3.733 1.722 -1.887 1.00 0.00 H new ATOM 0 HE ARG A 10 -3.796 3.999 -3.751 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -5.491 2.390 -1.050 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -7.062 3.080 -1.471 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -5.800 4.869 -4.276 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -7.232 4.493 -3.312 1.00 0.00 H new ATOM 185 N SER A 11 0.411 3.431 2.142 1.00 0.00 N ATOM 186 CA SER A 11 0.722 4.155 3.363 1.00 0.00 C ATOM 187 C SER A 11 1.889 5.114 3.120 1.00 0.00 C ATOM 188 O SER A 11 2.132 6.017 3.920 1.00 0.00 O ATOM 189 CB SER A 11 1.054 3.192 4.505 1.00 0.00 C ATOM 190 OG SER A 11 0.866 3.795 5.783 1.00 0.00 O ATOM 0 H SER A 11 0.731 2.462 2.127 1.00 0.00 H new ATOM 0 HA SER A 11 -0.157 4.730 3.653 1.00 0.00 H new ATOM 0 HB2 SER A 11 0.425 2.305 4.426 1.00 0.00 H new ATOM 0 HB3 SER A 11 2.087 2.859 4.410 1.00 0.00 H new ATOM 0 HG SER A 11 1.087 3.148 6.485 1.00 0.00 H new ATOM 196 N MET A 12 2.581 4.885 2.014 1.00 0.00 N ATOM 197 CA MET A 12 3.718 5.718 1.657 1.00 0.00 C ATOM 198 C MET A 12 3.269 6.941 0.854 1.00 0.00 C ATOM 199 O MET A 12 4.038 7.884 0.674 1.00 0.00 O ATOM 200 CB MET A 12 4.710 4.898 0.829 1.00 0.00 C ATOM 201 CG MET A 12 6.037 4.731 1.572 1.00 0.00 C ATOM 202 SD MET A 12 7.316 5.673 0.758 1.00 0.00 S ATOM 203 CE MET A 12 8.532 4.391 0.505 1.00 0.00 C ATOM 0 H MET A 12 2.377 4.135 1.353 1.00 0.00 H new ATOM 0 HA MET A 12 4.195 6.064 2.574 1.00 0.00 H new ATOM 0 HB2 MET A 12 4.285 3.918 0.611 1.00 0.00 H new ATOM 0 HB3 MET A 12 4.884 5.390 -0.128 1.00 0.00 H new ATOM 0 HG2 MET A 12 5.930 5.064 2.604 1.00 0.00 H new ATOM 0 HG3 MET A 12 6.315 3.678 1.605 1.00 0.00 H new ATOM 0 HE1 MET A 12 9.404 4.811 0.003 1.00 0.00 H new ATOM 0 HE2 MET A 12 8.831 3.978 1.468 1.00 0.00 H new ATOM 0 HE3 MET A 12 8.104 3.600 -0.111 1.00 0.00 H new ATOM 213 N PHE A 13 2.029 6.885 0.394 1.00 0.00 N ATOM 214 CA PHE A 13 1.470 7.976 -0.385 1.00 0.00 C ATOM 215 C PHE A 13 1.352 9.248 0.458 1.00 0.00 C ATOM 216 O PHE A 13 1.800 10.316 0.043 1.00 0.00 O ATOM 217 CB PHE A 13 0.071 7.541 -0.826 1.00 0.00 C ATOM 218 CG PHE A 13 -0.150 7.597 -2.339 1.00 0.00 C ATOM 219 CD1 PHE A 13 0.335 6.607 -3.135 1.00 0.00 C ATOM 220 CD2 PHE A 13 -0.832 8.638 -2.888 1.00 0.00 C ATOM 221 CE1 PHE A 13 0.130 6.659 -4.539 1.00 0.00 C ATOM 222 CE2 PHE A 13 -1.038 8.691 -4.292 1.00 0.00 C ATOM 223 CZ PHE A 13 -0.552 7.700 -5.088 1.00 0.00 C ATOM 0 H PHE A 13 1.395 6.101 0.546 1.00 0.00 H new ATOM 0 HA PHE A 13 2.116 8.194 -1.236 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -0.107 6.523 -0.481 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -0.667 8.177 -0.338 1.00 0.00 H new ATOM 0 HD1 PHE A 13 0.877 5.781 -2.699 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -1.217 9.425 -2.256 1.00 0.00 H new ATOM 0 HE1 PHE A 13 0.515 5.872 -5.171 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -1.580 9.517 -4.728 1.00 0.00 H new ATOM 0 HZ PHE A 13 -0.708 7.740 -6.156 1.00 0.00 H new ATOM 233 N PRO A 14 0.732 9.087 1.658 1.00 0.00 N ATOM 234 CA PRO A 14 0.551 10.209 2.562 1.00 0.00 C ATOM 235 C PRO A 14 1.866 10.576 3.253 1.00 0.00 C ATOM 236 O PRO A 14 2.036 11.703 3.713 1.00 0.00 O ATOM 237 CB PRO A 14 -0.526 9.759 3.536 1.00 0.00 C ATOM 238 CG PRO A 14 -0.576 8.244 3.431 1.00 0.00 C ATOM 239 CD PRO A 14 0.189 7.837 2.182 1.00 0.00 C ATOM 0 HA PRO A 14 0.248 11.120 2.046 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -0.289 10.072 4.553 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -1.490 10.200 3.283 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -0.134 7.785 4.316 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -1.609 7.899 3.375 1.00 0.00 H new ATOM 0 HD2 PRO A 14 0.983 7.128 2.417 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -0.465 7.354 1.456 1.00 0.00 H new ATOM 247 N SER A 15 2.762 9.601 3.303 1.00 0.00 N ATOM 248 CA SER A 15 4.057 9.806 3.929 1.00 0.00 C ATOM 249 C SER A 15 5.035 10.415 2.922 1.00 0.00 C ATOM 250 O SER A 15 5.998 11.075 3.308 1.00 0.00 O ATOM 251 CB SER A 15 4.616 8.495 4.484 1.00 0.00 C ATOM 252 OG SER A 15 4.128 8.218 5.793 1.00 0.00 O ATOM 0 H SER A 15 2.616 8.667 2.920 1.00 0.00 H new ATOM 0 HA SER A 15 3.927 10.496 4.763 1.00 0.00 H new ATOM 0 HB2 SER A 15 4.349 7.676 3.817 1.00 0.00 H new ATOM 0 HB3 SER A 15 5.705 8.546 4.506 1.00 0.00 H new ATOM 0 HG SER A 15 4.507 7.372 6.111 1.00 0.00 H new ATOM 258 N SER A 16 4.753 10.172 1.650 1.00 0.00 N ATOM 259 CA SER A 16 5.595 10.689 0.585 1.00 0.00 C ATOM 260 C SER A 16 5.491 12.214 0.528 1.00 0.00 C ATOM 261 O SER A 16 6.365 12.880 -0.027 1.00 0.00 O ATOM 262 CB SER A 16 5.211 10.080 -0.764 1.00 0.00 C ATOM 263 OG SER A 16 6.043 8.975 -1.108 1.00 0.00 O ATOM 0 H SER A 16 3.953 9.624 1.333 1.00 0.00 H new ATOM 0 HA SER A 16 6.627 10.410 0.799 1.00 0.00 H new ATOM 0 HB2 SER A 16 4.171 9.755 -0.732 1.00 0.00 H new ATOM 0 HB3 SER A 16 5.282 10.843 -1.539 1.00 0.00 H new ATOM 0 HG SER A 16 5.728 8.171 -0.644 1.00 0.00 H new ATOM 269 N GLU A 17 4.415 12.724 1.111 1.00 0.00 N ATOM 270 CA GLU A 17 4.186 14.158 1.133 1.00 0.00 C ATOM 271 C GLU A 17 5.087 14.824 2.176 1.00 0.00 C ATOM 272 O GLU A 17 4.915 14.609 3.375 1.00 0.00 O ATOM 273 CB GLU A 17 2.712 14.474 1.398 1.00 0.00 C ATOM 274 CG GLU A 17 2.140 15.379 0.305 1.00 0.00 C ATOM 275 CD GLU A 17 0.650 15.102 0.090 1.00 0.00 C ATOM 276 OE1 GLU A 17 0.265 14.569 -0.961 1.00 0.00 O ATOM 277 OE2 GLU A 17 -0.117 15.462 1.062 1.00 0.00 O ATOM 0 H GLU A 17 3.693 12.169 1.571 1.00 0.00 H new ATOM 0 HA GLU A 17 4.439 14.562 0.153 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.140 13.547 1.444 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.609 14.960 2.368 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.284 16.424 0.580 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.682 15.218 -0.627 1.00 0.00 H new