USER MOD reduce.3.24.130724 H: found=0, std=0, add=99, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 99 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 Set 1.1: A 8 ASN :FLIP amide:sc= -0.559 F(o=-6.4!,f=-1.8) USER MOD Set 1.2: A 10 GLN :FLIP amide:sc= -1.23 F(o=-5.7!,f=-1.8) USER MOD Single : A 1 ARG N :NH3+ 180:sc= -0.115 (180deg=-0.115) USER MOD Single : A 2 LYS NZ :NH3+ -112:sc= -0.594 (180deg=-2.5!) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 165:sc= -0.0418 (180deg=-0.287) USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=-0.032) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 9.890 6.927 0.283 1.00 3.89 N ATOM 2 CA ARG A 1 10.054 6.549 1.706 1.00 3.38 C ATOM 3 C ARG A 1 8.828 5.774 2.197 1.00 2.30 C ATOM 4 O ARG A 1 8.760 5.362 3.358 1.00 2.51 O ATOM 5 CB ARG A 1 10.288 7.806 2.558 1.00 4.31 C ATOM 6 CG ARG A 1 10.588 7.546 4.034 1.00 5.04 C ATOM 7 CD ARG A 1 11.843 6.706 4.234 1.00 5.93 C ATOM 8 NE ARG A 1 11.609 5.283 3.986 1.00 6.73 N ATOM 9 CZ ARG A 1 12.581 4.384 3.832 1.00 7.76 C ATOM 10 NH1 ARG A 1 13.851 4.760 3.901 1.00 8.16 N ATOM 11 NH2 ARG A 1 12.281 3.110 3.617 1.00 8.60 N ATOM 0 H1 ARG A 1 10.729 7.452 -0.036 1.00 3.89 H new ATOM 0 H2 ARG A 1 9.779 6.069 -0.294 1.00 3.89 H new ATOM 0 H3 ARG A 1 9.046 7.526 0.178 1.00 3.89 H new ATOM 0 HA ARG A 1 10.924 5.899 1.804 1.00 3.38 H new ATOM 0 HB2 ARG A 1 11.118 8.367 2.129 1.00 4.31 H new ATOM 0 HB3 ARG A 1 9.405 8.441 2.490 1.00 4.31 H new ATOM 0 HG2 ARG A 1 10.706 8.498 4.551 1.00 5.04 H new ATOM 0 HG3 ARG A 1 9.738 7.038 4.490 1.00 5.04 H new ATOM 0 HD2 ARG A 1 12.626 7.064 3.566 1.00 5.93 H new ATOM 0 HD3 ARG A 1 12.207 6.839 5.253 1.00 5.93 H new ATOM 0 HE ARG A 1 10.643 4.959 3.927 1.00 6.73 H new ATOM 0 HH11 ARG A 1 14.085 5.738 4.072 1.00 8.16 H new ATOM 0 HH12 ARG A 1 14.594 4.071 3.783 1.00 8.16 H new ATOM 0 HH21 ARG A 1 11.305 2.817 3.569 1.00 8.60 H new ATOM 0 HH22 ARG A 1 13.026 2.423 3.499 1.00 8.60 H new ATOM 27 N LYS A 2 7.866 5.558 1.308 1.00 1.85 N ATOM 28 CA LYS A 2 6.659 4.826 1.657 1.00 1.47 C ATOM 29 C LYS A 2 6.244 3.908 0.509 1.00 1.21 C ATOM 30 O LYS A 2 7.032 3.673 -0.410 1.00 1.99 O ATOM 31 CB LYS A 2 5.531 5.803 2.016 1.00 2.41 C ATOM 32 CG LYS A 2 5.115 6.726 0.882 1.00 3.34 C ATOM 33 CD LYS A 2 4.131 7.800 1.338 1.00 4.07 C ATOM 34 CE LYS A 2 2.781 7.229 1.759 1.00 4.97 C ATOM 35 NZ LYS A 2 2.791 6.689 3.147 1.00 5.50 N ATOM 0 H LYS A 2 7.900 5.880 0.341 1.00 1.85 H new ATOM 0 HA LYS A 2 6.862 4.205 2.530 1.00 1.47 H new ATOM 0 HB2 LYS A 2 4.661 5.231 2.341 1.00 2.41 H new ATOM 0 HB3 LYS A 2 5.848 6.410 2.864 1.00 2.41 H new ATOM 0 HG2 LYS A 2 6.000 7.203 0.462 1.00 3.34 H new ATOM 0 HG3 LYS A 2 4.662 6.137 0.085 1.00 3.34 H new ATOM 0 HD2 LYS A 2 4.563 8.350 2.174 1.00 4.07 H new ATOM 0 HD3 LYS A 2 3.981 8.515 0.529 1.00 4.07 H new ATOM 0 HE2 LYS A 2 2.022 8.008 1.682 1.00 4.97 H new ATOM 0 HE3 LYS A 2 2.495 6.436 1.068 1.00 4.97 H new ATOM 0 HZ1 LYS A 2 2.685 5.655 3.118 1.00 5.50 H new ATOM 0 HZ2 LYS A 2 3.691 6.932 3.608 1.00 5.50 H new ATOM 0 HZ3 LYS A 2 2.004 7.103 3.686 1.00 5.50 H new ATOM 49 N VAL A 3 5.013 3.397 0.569 1.00 1.00 N ATOM 50 CA VAL A 3 4.501 2.451 -0.425 1.00 0.81 C ATOM 51 C VAL A 3 5.242 1.118 -0.319 1.00 0.68 C ATOM 52 O VAL A 3 6.181 0.852 -1.068 1.00 0.89 O ATOM 53 CB VAL A 3 4.603 2.988 -1.877 1.00 1.19 C ATOM 54 CG1 VAL A 3 3.969 2.015 -2.863 1.00 1.82 C ATOM 55 CG2 VAL A 3 3.955 4.359 -2.000 1.00 2.01 C ATOM 0 H VAL A 3 4.345 3.626 1.305 1.00 1.00 H new ATOM 0 HA VAL A 3 3.443 2.310 -0.204 1.00 0.81 H new ATOM 0 HB VAL A 3 5.661 3.086 -2.119 1.00 1.19 H new ATOM 0 HG11 VAL A 3 4.053 2.414 -3.874 1.00 1.82 H new ATOM 0 HG12 VAL A 3 4.482 1.055 -2.808 1.00 1.82 H new ATOM 0 HG13 VAL A 3 2.917 1.878 -2.614 1.00 1.82 H new ATOM 0 HG21 VAL A 3 4.041 4.711 -3.028 1.00 2.01 H new ATOM 0 HG22 VAL A 3 2.902 4.290 -1.727 1.00 2.01 H new ATOM 0 HG23 VAL A 3 4.457 5.060 -1.333 1.00 2.01 H new ATOM 65 N PRO A 4 4.839 0.271 0.638 1.00 0.61 N ATOM 66 CA PRO A 4 5.436 -1.048 0.825 1.00 0.79 C ATOM 67 C PRO A 4 4.877 -2.074 -0.156 1.00 0.95 C ATOM 68 O PRO A 4 4.272 -1.715 -1.171 1.00 1.76 O ATOM 69 CB PRO A 4 5.044 -1.402 2.259 1.00 0.96 C ATOM 70 CG PRO A 4 3.748 -0.699 2.482 1.00 0.77 C ATOM 71 CD PRO A 4 3.773 0.536 1.621 1.00 0.75 C ATOM 0 HA PRO A 4 6.512 -1.047 0.651 1.00 0.79 H new ATOM 0 HB2 PRO A 4 4.937 -2.479 2.386 1.00 0.96 H new ATOM 0 HB3 PRO A 4 5.801 -1.071 2.970 1.00 0.96 H new ATOM 0 HG2 PRO A 4 2.908 -1.341 2.214 1.00 0.77 H new ATOM 0 HG3 PRO A 4 3.626 -0.436 3.533 1.00 0.77 H new ATOM 0 HD2 PRO A 4 2.813 0.700 1.132 1.00 0.75 H new ATOM 0 HD3 PRO A 4 3.987 1.428 2.210 1.00 0.75 H new ATOM 79 N THR A 5 5.089 -3.347 0.140 1.00 1.01 N ATOM 80 CA THR A 5 4.550 -4.418 -0.679 1.00 1.21 C ATOM 81 C THR A 5 3.017 -4.388 -0.663 1.00 0.94 C ATOM 82 O THR A 5 2.393 -4.243 0.393 1.00 1.74 O ATOM 83 CB THR A 5 5.074 -5.799 -0.214 1.00 2.13 C ATOM 84 OG1 THR A 5 4.523 -6.844 -1.027 1.00 2.94 O ATOM 85 CG2 THR A 5 4.745 -6.059 1.252 1.00 2.63 C ATOM 0 H THR A 5 5.632 -3.663 0.944 1.00 1.01 H new ATOM 0 HA THR A 5 4.890 -4.260 -1.703 1.00 1.21 H new ATOM 0 HB THR A 5 6.159 -5.790 -0.323 1.00 2.13 H new ATOM 0 HG1 THR A 5 4.865 -7.710 -0.722 1.00 2.94 H new ATOM 0 HG21 THR A 5 5.128 -7.037 1.543 1.00 2.63 H new ATOM 0 HG22 THR A 5 5.207 -5.290 1.871 1.00 2.63 H new ATOM 0 HG23 THR A 5 3.664 -6.036 1.392 1.00 2.63 H new ATOM 93 N GLY A 6 2.420 -4.492 -1.842 1.00 0.93 N ATOM 94 CA GLY A 6 0.977 -4.439 -1.954 1.00 1.30 C ATOM 95 C GLY A 6 0.536 -3.547 -3.095 1.00 0.91 C ATOM 96 O GLY A 6 1.368 -2.937 -3.771 1.00 1.67 O ATOM 0 H GLY A 6 2.913 -4.613 -2.727 1.00 0.93 H new ATOM 0 HA2 GLY A 6 0.587 -5.445 -2.107 1.00 1.30 H new ATOM 0 HA3 GLY A 6 0.553 -4.071 -1.020 1.00 1.30 H new ATOM 100 N SER A 7 -0.765 -3.459 -3.307 1.00 0.94 N ATOM 101 CA SER A 7 -1.307 -2.666 -4.401 1.00 1.39 C ATOM 102 C SER A 7 -1.512 -1.218 -3.965 1.00 1.37 C ATOM 103 O SER A 7 -2.628 -0.697 -4.037 1.00 2.27 O ATOM 104 CB SER A 7 -2.634 -3.266 -4.869 1.00 2.10 C ATOM 105 OG SER A 7 -2.520 -4.671 -5.039 1.00 2.59 O ATOM 0 H SER A 7 -1.469 -3.927 -2.736 1.00 0.94 H new ATOM 0 HA SER A 7 -0.596 -2.679 -5.227 1.00 1.39 H new ATOM 0 HB2 SER A 7 -3.415 -3.045 -4.141 1.00 2.10 H new ATOM 0 HB3 SER A 7 -2.935 -2.805 -5.809 1.00 2.10 H new ATOM 0 HG SER A 7 -3.380 -5.035 -5.337 1.00 2.59 H new ATOM 111 N ASN A 8 -0.422 -0.583 -3.517 1.00 0.84 N ATOM 112 CA ASN A 8 -0.457 0.786 -2.989 1.00 0.87 C ATOM 113 C ASN A 8 -1.182 0.818 -1.640 1.00 0.68 C ATOM 114 O ASN A 8 -2.275 0.285 -1.505 1.00 0.88 O ATOM 115 CB ASN A 8 -1.112 1.748 -3.995 1.00 1.18 C ATOM 116 CG ASN A 8 -1.332 3.140 -3.436 1.00 2.01 C ATOM 117 OD1 ASN A 8 -2.539 3.407 -2.970 1.00 2.80 O flip ATOM 118 ND2 ASN A 8 -0.431 3.979 -3.452 1.00 2.52 N flip ATOM 0 H ASN A 8 0.507 -1.003 -3.510 1.00 0.84 H new ATOM 0 HA ASN A 8 0.568 1.122 -2.833 1.00 0.87 H new ATOM 0 HB2 ASN A 8 -0.485 1.816 -4.884 1.00 1.18 H new ATOM 0 HB3 ASN A 8 -2.070 1.335 -4.311 1.00 1.18 H new ATOM 0 HD21 ASN A 8 0.488 3.734 -3.820 1.00 2.52 H new ATOM 0 HD22 ASN A 8 -0.604 4.920 -3.097 1.00 2.52 H new ATOM 125 N PRO A 9 -0.573 1.421 -0.613 1.00 0.87 N ATOM 126 CA PRO A 9 -1.137 1.428 0.739 1.00 0.93 C ATOM 127 C PRO A 9 -2.169 2.533 0.970 1.00 0.96 C ATOM 128 O PRO A 9 -1.988 3.390 1.833 1.00 1.45 O ATOM 129 CB PRO A 9 0.100 1.665 1.599 1.00 1.59 C ATOM 130 CG PRO A 9 0.942 2.566 0.762 1.00 2.06 C ATOM 131 CD PRO A 9 0.727 2.122 -0.664 1.00 1.44 C ATOM 0 HA PRO A 9 -1.685 0.511 0.957 1.00 0.93 H new ATOM 0 HB2 PRO A 9 -0.157 2.127 2.552 1.00 1.59 H new ATOM 0 HB3 PRO A 9 0.615 0.732 1.826 1.00 1.59 H new ATOM 0 HG2 PRO A 9 0.651 3.608 0.895 1.00 2.06 H new ATOM 0 HG3 PRO A 9 1.993 2.490 1.041 1.00 2.06 H new ATOM 0 HD2 PRO A 9 0.700 2.970 -1.349 1.00 1.44 H new ATOM 0 HD3 PRO A 9 1.526 1.463 -1.004 1.00 1.44 H new ATOM 139 N GLN A 10 -3.261 2.508 0.213 1.00 1.00 N ATOM 140 CA GLN A 10 -4.333 3.477 0.428 1.00 1.62 C ATOM 141 C GLN A 10 -5.293 2.975 1.500 1.00 1.92 C ATOM 142 O GLN A 10 -6.131 3.721 1.999 1.00 2.47 O ATOM 143 CB GLN A 10 -5.109 3.778 -0.865 1.00 2.07 C ATOM 144 CG GLN A 10 -6.012 2.651 -1.358 1.00 2.87 C ATOM 145 CD GLN A 10 -5.260 1.554 -2.079 1.00 3.51 C ATOM 146 OE1 GLN A 10 -4.878 0.513 -1.359 1.00 4.11 O flip ATOM 147 NE2 GLN A 10 -5.037 1.636 -3.285 1.00 3.83 N flip ATOM 0 H GLN A 10 -3.427 1.842 -0.541 1.00 1.00 H new ATOM 0 HA GLN A 10 -3.866 4.405 0.759 1.00 1.62 H new ATOM 0 HB2 GLN A 10 -5.719 4.667 -0.705 1.00 2.07 H new ATOM 0 HB3 GLN A 10 -4.394 4.019 -1.651 1.00 2.07 H new ATOM 0 HG2 GLN A 10 -6.542 2.221 -0.508 1.00 2.87 H new ATOM 0 HG3 GLN A 10 -6.766 3.065 -2.027 1.00 2.87 H new ATOM 0 HE21 GLN A 10 -5.348 2.456 -3.807 1.00 3.83 H new ATOM 0 HE22 GLN A 10 -4.541 0.884 -3.764 1.00 3.83 H new ATOM 156 N LYS A 11 -5.152 1.704 1.854 1.00 1.77 N ATOM 157 CA LYS A 11 -6.034 1.070 2.830 1.00 2.28 C ATOM 158 C LYS A 11 -5.347 -0.154 3.419 1.00 2.91 C ATOM 159 O LYS A 11 -5.987 -1.148 3.759 1.00 3.43 O ATOM 160 CB LYS A 11 -7.362 0.673 2.171 1.00 2.82 C ATOM 161 CG LYS A 11 -7.196 -0.289 1.008 1.00 3.38 C ATOM 162 CD LYS A 11 -8.514 -0.589 0.318 1.00 4.36 C ATOM 163 CE LYS A 11 -8.316 -1.560 -0.835 1.00 5.17 C ATOM 164 NZ LYS A 11 -7.796 -2.873 -0.369 1.00 6.02 N ATOM 0 H LYS A 11 -4.431 1.088 1.478 1.00 1.77 H new ATOM 0 HA LYS A 11 -6.248 1.778 3.631 1.00 2.28 H new ATOM 0 HB2 LYS A 11 -8.009 0.217 2.921 1.00 2.82 H new ATOM 0 HB3 LYS A 11 -7.867 1.572 1.819 1.00 2.82 H new ATOM 0 HG2 LYS A 11 -6.498 0.134 0.286 1.00 3.38 H new ATOM 0 HG3 LYS A 11 -6.757 -1.219 1.368 1.00 3.38 H new ATOM 0 HD2 LYS A 11 -9.217 -1.010 1.036 1.00 4.36 H new ATOM 0 HD3 LYS A 11 -8.954 0.337 -0.053 1.00 4.36 H new ATOM 0 HE2 LYS A 11 -9.264 -1.708 -1.353 1.00 5.17 H new ATOM 0 HE3 LYS A 11 -7.622 -1.130 -1.557 1.00 5.17 H new ATOM 0 HZ1 LYS A 11 -7.912 -3.580 -1.123 1.00 6.02 H new ATOM 0 HZ2 LYS A 11 -6.788 -2.783 -0.132 1.00 6.02 H new ATOM 0 HZ3 LYS A 11 -8.324 -3.176 0.474 1.00 6.02 H new ATOM 178 N ASN A 12 -4.036 -0.061 3.547 1.00 3.38 N ATOM 179 CA ASN A 12 -3.222 -1.193 3.954 1.00 4.48 C ATOM 180 C ASN A 12 -2.339 -0.815 5.133 1.00 5.03 C ATOM 181 O ASN A 12 -1.482 0.077 4.972 1.00 5.37 O ATOM 182 CB ASN A 12 -2.375 -1.686 2.776 1.00 5.23 C ATOM 183 CG ASN A 12 -1.317 -2.697 3.188 1.00 6.47 C ATOM 184 OD1 ASN A 12 -0.177 -2.340 3.485 1.00 7.00 O ATOM 185 ND2 ASN A 12 -1.688 -3.965 3.207 1.00 7.19 N ATOM 186 OXT ASN A 12 -2.510 -1.409 6.217 1.00 5.49 O ATOM 0 H ASN A 12 -3.508 0.794 3.373 1.00 3.38 H new ATOM 0 HA ASN A 12 -3.880 -2.004 4.268 1.00 4.48 H new ATOM 0 HB2 ASN A 12 -3.029 -2.136 2.029 1.00 5.23 H new ATOM 0 HB3 ASN A 12 -1.890 -0.833 2.302 1.00 5.23 H new ATOM 0 HD21 ASN A 12 -1.020 -4.688 3.475 1.00 7.19 H new ATOM 0 HD22 ASN A 12 -2.642 -4.221 2.954 1.00 7.19 H new TER 193 ASN A 12