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 -34:sc= 0.0459 USER MOD Single : A 10 ASN : amide:sc= -0.0135 X(o=-0.014,f=-0.014) USER MOD Single : A 11 LYS NZ :NH3+ -118:sc= 0.598 (180deg=-0.2) USER MOD Single : A 12 HIS :FLIP no HE2:sc= 0.806 F(o=-2.5!,f=0.81) USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 -3.678 4.514 -3.229 1.00 0.00 N ATOM 11 CA CYS A 2 -3.335 3.127 -3.490 1.00 0.00 C ATOM 12 C CYS A 2 -2.941 2.461 -2.195 1.00 0.00 C ATOM 13 O CYS A 2 -3.245 1.309 -1.957 1.00 0.00 O ATOM 14 CB CYS A 2 -2.181 3.067 -4.466 1.00 0.00 C ATOM 15 SG CYS A 2 -2.107 1.542 -5.479 1.00 0.00 S ATOM 0 HA CYS A 2 -4.194 2.610 -3.918 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -2.243 3.927 -5.133 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.248 3.162 -3.910 1.00 0.00 H new ATOM 20 N CYS A 3 -2.322 3.226 -1.339 1.00 0.00 N ATOM 21 CA CYS A 3 -1.869 2.746 -0.034 1.00 0.00 C ATOM 22 C CYS A 3 -3.066 2.490 0.901 1.00 0.00 C ATOM 23 O CYS A 3 -2.939 1.850 1.941 1.00 0.00 O ATOM 24 CB CYS A 3 -0.875 3.745 0.586 1.00 0.00 C ATOM 25 SG CYS A 3 -0.152 3.242 2.188 1.00 0.00 S ATOM 0 H CYS A 3 -2.110 4.208 -1.515 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.352 1.796 -0.171 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.064 3.911 -0.123 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.382 4.700 0.720 1.00 0.00 H new ATOM 30 N SER A 4 -4.237 2.944 0.497 1.00 0.00 N ATOM 31 CA SER A 4 -5.438 2.722 1.259 1.00 0.00 C ATOM 32 C SER A 4 -6.064 1.388 0.815 1.00 0.00 C ATOM 33 O SER A 4 -7.021 0.886 1.417 1.00 0.00 O ATOM 34 CB SER A 4 -6.410 3.886 1.042 1.00 0.00 C ATOM 35 OG SER A 4 -7.529 3.820 1.916 1.00 0.00 O ATOM 0 H SER A 4 -4.376 3.473 -0.364 1.00 0.00 H new ATOM 0 HA SER A 4 -5.208 2.670 2.323 1.00 0.00 H new ATOM 0 HB2 SER A 4 -5.885 4.829 1.196 1.00 0.00 H new ATOM 0 HB3 SER A 4 -6.757 3.880 0.009 1.00 0.00 H new ATOM 0 HG SER A 4 -7.769 2.882 2.070 1.00 0.00 H new ATOM 41 N ASP A 5 -5.490 0.819 -0.217 1.00 0.00 N ATOM 42 CA ASP A 5 -5.888 -0.463 -0.746 1.00 0.00 C ATOM 43 C ASP A 5 -4.854 -1.485 -0.313 1.00 0.00 C ATOM 44 O ASP A 5 -3.702 -1.411 -0.739 1.00 0.00 O ATOM 45 CB ASP A 5 -5.969 -0.390 -2.280 1.00 0.00 C ATOM 46 CG ASP A 5 -6.149 -1.733 -2.957 1.00 0.00 C ATOM 47 OD1 ASP A 5 -7.279 -2.280 -2.960 1.00 0.00 O ATOM 48 OD2 ASP A 5 -5.169 -2.249 -3.532 1.00 0.00 O ATOM 0 H ASP A 5 -4.714 1.245 -0.725 1.00 0.00 H new ATOM 0 HA ASP A 5 -6.871 -0.748 -0.371 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -6.800 0.259 -2.558 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -5.060 0.076 -2.659 1.00 0.00 H new ATOM 53 N PRO A 6 -5.226 -2.415 0.588 1.00 0.00 N ATOM 54 CA PRO A 6 -4.301 -3.427 1.120 1.00 0.00 C ATOM 55 C PRO A 6 -3.461 -4.193 0.049 1.00 0.00 C ATOM 56 O PRO A 6 -2.240 -4.263 0.204 1.00 0.00 O ATOM 57 CB PRO A 6 -5.187 -4.360 1.956 1.00 0.00 C ATOM 58 CG PRO A 6 -6.371 -3.524 2.320 1.00 0.00 C ATOM 59 CD PRO A 6 -6.576 -2.548 1.185 1.00 0.00 C ATOM 0 HA PRO A 6 -3.519 -2.947 1.708 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -5.483 -5.241 1.387 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -4.663 -4.715 2.844 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -7.255 -4.145 2.461 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -6.199 -2.997 3.258 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -7.299 -2.923 0.460 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -6.951 -1.590 1.544 1.00 0.00 H new ATOM 67 N PRO A 7 -4.064 -4.754 -1.061 1.00 0.00 N ATOM 68 CA PRO A 7 -3.290 -5.458 -2.102 1.00 0.00 C ATOM 69 C PRO A 7 -2.209 -4.574 -2.729 1.00 0.00 C ATOM 70 O PRO A 7 -1.122 -5.057 -3.087 1.00 0.00 O ATOM 71 CB PRO A 7 -4.340 -5.832 -3.144 1.00 0.00 C ATOM 72 CG PRO A 7 -5.599 -5.898 -2.377 1.00 0.00 C ATOM 73 CD PRO A 7 -5.511 -4.797 -1.376 1.00 0.00 C ATOM 0 HA PRO A 7 -2.754 -6.314 -1.692 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -4.396 -5.088 -3.939 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -4.110 -6.787 -3.617 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -6.463 -5.768 -3.029 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -5.711 -6.866 -1.888 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -5.864 -3.850 -1.784 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -6.112 -5.006 -0.491 1.00 0.00 H new ATOM 81 N CYS A 8 -2.509 -3.300 -2.881 1.00 0.00 N ATOM 82 CA CYS A 8 -1.539 -2.360 -3.377 1.00 0.00 C ATOM 83 C CYS A 8 -0.510 -2.051 -2.304 1.00 0.00 C ATOM 84 O CYS A 8 0.672 -2.248 -2.514 1.00 0.00 O ATOM 85 CB CYS A 8 -2.201 -1.065 -3.873 1.00 0.00 C ATOM 86 SG CYS A 8 -1.009 0.232 -4.389 1.00 0.00 S ATOM 0 H CYS A 8 -3.421 -2.896 -2.666 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.039 -2.820 -4.229 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.852 -1.301 -4.715 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.835 -0.667 -3.081 1.00 0.00 H new ATOM 91 N ARG A 9 -0.979 -1.644 -1.131 1.00 0.00 N ATOM 92 CA ARG A 9 -0.122 -1.215 -0.011 1.00 0.00 C ATOM 93 C ARG A 9 0.908 -2.262 0.334 1.00 0.00 C ATOM 94 O ARG A 9 2.059 -1.954 0.622 1.00 0.00 O ATOM 95 CB ARG A 9 -0.969 -1.010 1.206 1.00 0.00 C ATOM 96 CG ARG A 9 -0.203 -0.430 2.368 1.00 0.00 C ATOM 97 CD ARG A 9 -1.072 -0.312 3.603 1.00 0.00 C ATOM 98 NE ARG A 9 -0.297 0.075 4.783 1.00 0.00 N ATOM 99 CZ ARG A 9 -0.783 0.208 6.024 1.00 0.00 C ATOM 100 NH1 ARG A 9 -2.089 0.081 6.258 1.00 0.00 N ATOM 101 NH2 ARG A 9 0.047 0.483 7.025 1.00 0.00 N ATOM 0 H ARG A 9 -1.976 -1.599 -0.919 1.00 0.00 H new ATOM 0 HA ARG A 9 0.381 -0.297 -0.316 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -1.798 -0.347 0.957 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -1.403 -1.964 1.504 1.00 0.00 H new ATOM 0 HG2 ARG A 9 0.659 -1.060 2.587 1.00 0.00 H new ATOM 0 HG3 ARG A 9 0.181 0.553 2.097 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -1.856 0.425 3.426 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -1.567 -1.265 3.791 1.00 0.00 H new ATOM 0 HE ARG A 9 0.697 0.259 4.649 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -2.728 -0.119 5.488 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -2.450 0.184 7.207 1.00 0.00 H new ATOM 0 HH21 ARG A 9 1.045 0.591 6.845 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -0.314 0.586 7.973 1.00 0.00 H new ATOM 115 N ASN A 10 0.468 -3.479 0.316 1.00 0.00 N ATOM 116 CA ASN A 10 1.311 -4.648 0.620 1.00 0.00 C ATOM 117 C ASN A 10 2.525 -4.765 -0.317 1.00 0.00 C ATOM 118 O ASN A 10 3.535 -5.380 0.021 1.00 0.00 O ATOM 119 CB ASN A 10 0.475 -5.944 0.627 1.00 0.00 C ATOM 120 CG ASN A 10 1.284 -7.189 0.958 1.00 0.00 C ATOM 121 OD1 ASN A 10 1.487 -7.515 2.127 1.00 0.00 O ATOM 122 ND2 ASN A 10 1.691 -7.923 -0.043 1.00 0.00 N ATOM 0 H ASN A 10 -0.497 -3.719 0.089 1.00 0.00 H new ATOM 0 HA ASN A 10 1.713 -4.496 1.622 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -0.332 -5.842 1.352 1.00 0.00 H new ATOM 0 HB3 ASN A 10 0.010 -6.072 -0.351 1.00 0.00 H new ATOM 0 HD21 ASN A 10 2.192 -8.793 0.134 1.00 0.00 H new ATOM 0 HD22 ASN A 10 1.507 -7.626 -1.001 1.00 0.00 H new ATOM 129 N LYS A 11 2.436 -4.164 -1.465 1.00 0.00 N ATOM 130 CA LYS A 11 3.503 -4.166 -2.404 1.00 0.00 C ATOM 131 C LYS A 11 4.323 -2.907 -2.271 1.00 0.00 C ATOM 132 O LYS A 11 5.387 -2.783 -2.871 1.00 0.00 O ATOM 133 CB LYS A 11 2.949 -4.239 -3.802 1.00 0.00 C ATOM 134 CG LYS A 11 2.224 -5.519 -4.118 1.00 0.00 C ATOM 135 CD LYS A 11 1.804 -5.548 -5.564 1.00 0.00 C ATOM 136 CE LYS A 11 1.051 -6.811 -5.891 1.00 0.00 C ATOM 137 NZ LYS A 11 -0.237 -6.892 -5.181 1.00 0.00 N ATOM 0 H LYS A 11 1.608 -3.654 -1.774 1.00 0.00 H new ATOM 0 HA LYS A 11 4.135 -5.032 -2.206 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.267 -3.403 -3.953 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.768 -4.115 -4.511 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.869 -6.371 -3.904 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.347 -5.614 -3.477 1.00 0.00 H new ATOM 0 HD2 LYS A 11 1.178 -4.683 -5.780 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.684 -5.472 -6.202 1.00 0.00 H new ATOM 0 HE2 LYS A 11 0.875 -6.859 -6.966 1.00 0.00 H new ATOM 0 HE3 LYS A 11 1.663 -7.674 -5.630 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -0.235 -7.720 -4.552 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.377 -6.030 -4.617 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.009 -6.983 -5.872 1.00 0.00 H new ATOM 151 N HIS A 12 3.861 -1.991 -1.456 1.00 0.00 N ATOM 152 CA HIS A 12 4.494 -0.686 -1.353 1.00 0.00 C ATOM 153 C HIS A 12 4.728 -0.267 0.111 1.00 0.00 C ATOM 154 O HIS A 12 4.467 0.893 0.463 1.00 0.00 O ATOM 155 CB HIS A 12 3.611 0.374 -2.055 1.00 0.00 C ATOM 156 CG HIS A 12 3.363 0.109 -3.509 1.00 0.00 C ATOM 157 ND1 HIS A 12 2.346 -0.545 -4.077 1.00 0.00 N flip ATOM 158 CD2 HIS A 12 4.207 0.464 -4.538 1.00 0.00 C flip ATOM 159 CE1 HIS A 12 2.535 -0.620 -5.448 1.00 0.00 C flip ATOM 160 NE2 HIS A 12 3.676 0.003 -5.678 1.00 0.00 N flip ATOM 0 H HIS A 12 3.049 -2.119 -0.852 1.00 0.00 H new ATOM 0 HA HIS A 12 5.468 -0.754 -1.839 1.00 0.00 H new ATOM 0 HB2 HIS A 12 2.652 0.429 -1.540 1.00 0.00 H new ATOM 0 HB3 HIS A 12 4.085 1.350 -1.952 1.00 0.00 H new ATOM 0 HD1 HIS A 12 1.547 -0.933 -3.575 1.00 0.00 H new ATOM 0 HD2 HIS A 12 5.131 1.015 -4.443 1.00 0.00 H new ATOM 0 HE1 HIS A 12 1.887 -1.088 -6.174 1.00 0.00 H new ATOM 168 N PRO A 13 5.311 -1.143 0.985 1.00 0.00 N ATOM 169 CA PRO A 13 5.488 -0.809 2.399 1.00 0.00 C ATOM 170 C PRO A 13 6.703 0.110 2.602 1.00 0.00 C ATOM 171 O PRO A 13 6.957 0.611 3.699 1.00 0.00 O ATOM 172 CB PRO A 13 5.717 -2.181 3.042 1.00 0.00 C ATOM 173 CG PRO A 13 6.439 -2.956 1.998 1.00 0.00 C ATOM 174 CD PRO A 13 5.888 -2.489 0.679 1.00 0.00 C ATOM 0 HA PRO A 13 4.644 -0.267 2.826 1.00 0.00 H new ATOM 0 HB2 PRO A 13 6.305 -2.099 3.956 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.774 -2.657 3.311 1.00 0.00 H new ATOM 0 HG2 PRO A 13 7.513 -2.781 2.056 1.00 0.00 H new ATOM 0 HG3 PRO A 13 6.283 -4.027 2.129 1.00 0.00 H new ATOM 0 HD2 PRO A 13 6.668 -2.426 -0.080 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.128 -3.172 0.299 1.00 0.00 H new ATOM 182 N ASP A 14 7.427 0.339 1.523 1.00 0.00 N ATOM 183 CA ASP A 14 8.613 1.166 1.554 1.00 0.00 C ATOM 184 C ASP A 14 8.240 2.624 1.357 1.00 0.00 C ATOM 185 O ASP A 14 8.742 3.504 2.062 1.00 0.00 O ATOM 186 CB ASP A 14 9.609 0.721 0.483 1.00 0.00 C ATOM 187 CG ASP A 14 10.921 1.474 0.534 1.00 0.00 C ATOM 188 OD1 ASP A 14 11.855 1.011 1.240 1.00 0.00 O ATOM 189 OD2 ASP A 14 11.068 2.504 -0.157 1.00 0.00 O ATOM 0 H ASP A 14 7.208 -0.043 0.603 1.00 0.00 H new ATOM 0 HA ASP A 14 9.087 1.054 2.529 1.00 0.00 H new ATOM 0 HB2 ASP A 14 9.805 -0.345 0.600 1.00 0.00 H new ATOM 0 HB3 ASP A 14 9.159 0.856 -0.500 1.00 0.00 H new ATOM 194 N LEU A 15 7.337 2.889 0.421 1.00 0.00 N ATOM 195 CA LEU A 15 6.925 4.248 0.174 1.00 0.00 C ATOM 196 C LEU A 15 5.745 4.649 1.048 1.00 0.00 C ATOM 197 O LEU A 15 5.518 5.834 1.292 1.00 0.00 O ATOM 198 CB LEU A 15 6.683 4.535 -1.341 1.00 0.00 C ATOM 199 CG LEU A 15 5.604 3.723 -2.107 1.00 0.00 C ATOM 200 CD1 LEU A 15 4.184 4.150 -1.756 1.00 0.00 C ATOM 201 CD2 LEU A 15 5.828 3.836 -3.598 1.00 0.00 C ATOM 0 H LEU A 15 6.887 2.187 -0.167 1.00 0.00 H new ATOM 0 HA LEU A 15 7.758 4.888 0.465 1.00 0.00 H new ATOM 0 HB2 LEU A 15 6.428 5.590 -1.437 1.00 0.00 H new ATOM 0 HB3 LEU A 15 7.631 4.388 -1.858 1.00 0.00 H new ATOM 0 HG LEU A 15 5.709 2.684 -1.796 1.00 0.00 H new ATOM 0 HD11 LEU A 15 3.473 3.548 -2.322 1.00 0.00 H new ATOM 0 HD12 LEU A 15 4.014 4.006 -0.689 1.00 0.00 H new ATOM 0 HD13 LEU A 15 4.048 5.202 -2.006 1.00 0.00 H new ATOM 0 HD21 LEU A 15 5.065 3.263 -4.125 1.00 0.00 H new ATOM 0 HD22 LEU A 15 5.766 4.882 -3.897 1.00 0.00 H new ATOM 0 HD23 LEU A 15 6.814 3.445 -3.848 1.00 0.00 H new ATOM 213 N CYS A 16 4.993 3.675 1.508 1.00 0.00 N ATOM 214 CA CYS A 16 3.881 3.941 2.379 1.00 0.00 C ATOM 215 C CYS A 16 3.648 2.761 3.314 1.00 0.00 C ATOM 216 O CYS A 16 3.963 2.824 4.494 1.00 0.00 O ATOM 217 CB CYS A 16 2.622 4.272 1.574 1.00 0.00 C ATOM 218 SG CYS A 16 1.176 4.712 2.589 1.00 0.00 S ATOM 0 H CYS A 16 5.136 2.689 1.290 1.00 0.00 H new ATOM 0 HA CYS A 16 4.118 4.814 2.987 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.843 5.100 0.900 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.367 3.414 0.952 1.00 0.00 H new