USER MOD reduce.3.24.130724 H: found=0, std=0, add=63, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 64 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 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= -0.0277 K(o=-0.028,f=-1.6!) USER MOD ----------------------------------------------------------------- ATOM 90 N ASP A 6 2.837 -0.075 1.683 1.00 0.00 N ATOM 91 CA ASP A 6 1.576 0.460 1.180 1.00 0.00 C ATOM 92 C ASP A 6 1.290 -0.020 -0.244 1.00 0.00 C ATOM 93 O ASP A 6 0.450 0.551 -0.939 1.00 0.00 O ATOM 94 CB ASP A 6 1.600 1.990 1.220 1.00 0.00 C ATOM 95 CG ASP A 6 0.807 2.550 2.384 1.00 0.00 C ATOM 96 OD1 ASP A 6 1.385 2.694 3.482 1.00 0.00 O ATOM 97 OD2 ASP A 6 -0.393 2.844 2.198 1.00 0.00 O ATOM 0 HA ASP A 6 0.778 0.092 1.825 1.00 0.00 H new ATOM 0 HB2 ASP A 6 2.632 2.333 1.289 1.00 0.00 H new ATOM 0 HB3 ASP A 6 1.196 2.382 0.287 1.00 0.00 H new ATOM 102 N LYS A 7 1.989 -1.067 -0.676 1.00 0.00 N ATOM 103 CA LYS A 7 1.798 -1.610 -2.017 1.00 0.00 C ATOM 104 C LYS A 7 0.519 -2.441 -2.108 1.00 0.00 C ATOM 105 O LYS A 7 0.148 -2.904 -3.187 1.00 0.00 O ATOM 106 CB LYS A 7 3.003 -2.462 -2.419 1.00 0.00 C ATOM 107 CG LYS A 7 4.340 -1.779 -2.176 1.00 0.00 C ATOM 108 CD LYS A 7 4.953 -1.269 -3.472 1.00 0.00 C ATOM 109 CE LYS A 7 6.273 -1.960 -3.776 1.00 0.00 C ATOM 110 NZ LYS A 7 6.958 -1.358 -4.954 1.00 0.00 N ATOM 0 H LYS A 7 2.690 -1.554 -0.118 1.00 0.00 H new ATOM 0 HA LYS A 7 1.704 -0.770 -2.705 1.00 0.00 H new ATOM 0 HB2 LYS A 7 2.977 -3.399 -1.863 1.00 0.00 H new ATOM 0 HB3 LYS A 7 2.921 -2.716 -3.476 1.00 0.00 H new ATOM 0 HG2 LYS A 7 4.204 -0.947 -1.485 1.00 0.00 H new ATOM 0 HG3 LYS A 7 5.026 -2.480 -1.700 1.00 0.00 H new ATOM 0 HD2 LYS A 7 4.257 -1.435 -4.294 1.00 0.00 H new ATOM 0 HD3 LYS A 7 5.113 -0.193 -3.401 1.00 0.00 H new ATOM 0 HE2 LYS A 7 6.925 -1.896 -2.905 1.00 0.00 H new ATOM 0 HE3 LYS A 7 6.094 -3.019 -3.962 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 7.854 -1.858 -5.128 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 6.347 -1.442 -5.791 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 7.153 -0.354 -4.767 1.00 0.00 H new ATOM 124 N TRP A 8 -0.151 -2.628 -0.975 1.00 0.00 N ATOM 125 CA TRP A 8 -1.387 -3.404 -0.939 1.00 0.00 C ATOM 126 C TRP A 8 -2.585 -2.562 -1.381 1.00 0.00 C ATOM 127 O TRP A 8 -3.708 -3.061 -1.451 1.00 0.00 O ATOM 128 CB TRP A 8 -1.625 -3.953 0.469 1.00 0.00 C ATOM 129 CG TRP A 8 -1.259 -5.399 0.612 1.00 0.00 C ATOM 130 CD1 TRP A 8 -2.013 -6.384 1.182 1.00 0.00 C ATOM 131 CD2 TRP A 8 -0.046 -6.024 0.176 1.00 0.00 C ATOM 132 NE1 TRP A 8 -1.344 -7.582 1.128 1.00 0.00 N ATOM 133 CE2 TRP A 8 -0.134 -7.388 0.515 1.00 0.00 C ATOM 134 CE3 TRP A 8 1.106 -5.563 -0.469 1.00 0.00 C ATOM 135 CZ2 TRP A 8 0.886 -8.293 0.231 1.00 0.00 C ATOM 136 CZ3 TRP A 8 2.117 -6.463 -0.750 1.00 0.00 C ATOM 137 CH2 TRP A 8 2.001 -7.814 -0.401 1.00 0.00 C ATOM 0 H TRP A 8 0.140 -2.254 -0.072 1.00 0.00 H new ATOM 0 HA TRP A 8 -1.281 -4.235 -1.636 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -1.046 -3.367 1.183 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -2.676 -3.824 0.729 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -2.993 -6.242 1.613 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -1.691 -8.472 1.486 1.00 0.00 H new ATOM 0 HE3 TRP A 8 1.204 -4.523 -0.743 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 0.800 -9.335 0.500 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 3.012 -6.118 -1.247 1.00 0.00 H new ATOM 0 HH2 TRP A 8 2.808 -8.492 -0.636 1.00 0.00 H new ATOM 148 N ALA A 9 -2.343 -1.288 -1.678 1.00 0.00 N ATOM 149 CA ALA A 9 -3.407 -0.390 -2.112 1.00 0.00 C ATOM 150 C ALA A 9 -3.749 -0.595 -3.587 1.00 0.00 C ATOM 151 O ALA A 9 -4.661 0.043 -4.113 1.00 0.00 O ATOM 152 CB ALA A 9 -3.009 1.056 -1.858 1.00 0.00 C ATOM 0 H ALA A 9 -1.421 -0.856 -1.626 1.00 0.00 H new ATOM 0 HA ALA A 9 -4.299 -0.623 -1.530 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -3.811 1.717 -2.186 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -2.831 1.203 -0.793 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -2.100 1.286 -2.413 1.00 0.00 H new ATOM 158 N SER A 10 -3.017 -1.485 -4.253 1.00 0.00 N ATOM 159 CA SER A 10 -3.253 -1.764 -5.666 1.00 0.00 C ATOM 160 C SER A 10 -4.527 -2.583 -5.867 1.00 0.00 C ATOM 161 O SER A 10 -4.971 -2.785 -6.997 1.00 0.00 O ATOM 162 CB SER A 10 -2.058 -2.507 -6.266 1.00 0.00 C ATOM 163 OG SER A 10 -1.793 -2.065 -7.586 1.00 0.00 O ATOM 0 H SER A 10 -2.257 -2.024 -3.837 1.00 0.00 H new ATOM 0 HA SER A 10 -3.378 -0.809 -6.177 1.00 0.00 H new ATOM 0 HB2 SER A 10 -1.178 -2.349 -5.643 1.00 0.00 H new ATOM 0 HB3 SER A 10 -2.257 -3.579 -6.271 1.00 0.00 H new ATOM 0 HG SER A 10 -1.024 -2.554 -7.947 1.00 0.00 H new ATOM 169 N LEU A 11 -5.113 -3.052 -4.769 1.00 0.00 N ATOM 170 CA LEU A 11 -6.336 -3.846 -4.835 1.00 0.00 C ATOM 171 C LEU A 11 -7.576 -2.955 -4.840 1.00 0.00 C ATOM 172 O LEU A 11 -8.702 -3.444 -4.936 1.00 0.00 O ATOM 173 CB LEU A 11 -6.403 -4.823 -3.658 1.00 0.00 C ATOM 174 CG LEU A 11 -5.063 -5.431 -3.242 1.00 0.00 C ATOM 175 CD1 LEU A 11 -5.112 -5.888 -1.792 1.00 0.00 C ATOM 176 CD2 LEU A 11 -4.698 -6.591 -4.156 1.00 0.00 C ATOM 0 H LEU A 11 -4.761 -2.896 -3.824 1.00 0.00 H new ATOM 0 HA LEU A 11 -6.315 -4.409 -5.768 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -6.831 -4.305 -2.800 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -7.087 -5.632 -3.916 1.00 0.00 H new ATOM 0 HG LEU A 11 -4.293 -4.665 -3.335 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -4.150 -6.318 -1.513 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -5.328 -5.035 -1.149 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -5.893 -6.639 -1.673 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -3.742 -7.012 -3.846 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -5.469 -7.359 -4.095 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -4.621 -6.235 -5.183 1.00 0.00 H new ATOM 188 N TRP A 12 -7.364 -1.647 -4.738 1.00 0.00 N ATOM 189 CA TRP A 12 -8.466 -0.692 -4.732 1.00 0.00 C ATOM 190 C TRP A 12 -8.207 0.442 -5.719 1.00 0.00 C ATOM 191 O TRP A 12 -8.639 1.575 -5.505 1.00 0.00 O ATOM 192 CB TRP A 12 -8.669 -0.125 -3.326 1.00 0.00 C ATOM 193 CG TRP A 12 -10.110 0.083 -2.971 1.00 0.00 C ATOM 194 CD1 TRP A 12 -10.710 1.263 -2.636 1.00 0.00 C ATOM 195 CD2 TRP A 12 -11.133 -0.918 -2.916 1.00 0.00 C ATOM 196 NE1 TRP A 12 -12.043 1.057 -2.375 1.00 0.00 N ATOM 197 CE2 TRP A 12 -12.327 -0.274 -2.541 1.00 0.00 C ATOM 198 CE3 TRP A 12 -11.155 -2.296 -3.149 1.00 0.00 C ATOM 199 CZ2 TRP A 12 -13.529 -0.961 -2.393 1.00 0.00 C ATOM 200 CZ3 TRP A 12 -12.349 -2.977 -3.002 1.00 0.00 C ATOM 201 CH2 TRP A 12 -13.522 -2.309 -2.628 1.00 0.00 C ATOM 0 H TRP A 12 -6.439 -1.224 -4.658 1.00 0.00 H new ATOM 0 HA TRP A 12 -9.371 -1.216 -5.038 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -8.218 -0.802 -2.601 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -8.142 0.826 -3.246 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -10.210 2.219 -2.584 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -12.712 1.777 -2.102 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -10.256 -2.819 -3.439 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -14.434 -0.448 -2.103 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -12.378 -4.042 -3.179 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -14.439 -2.869 -2.523 1.00 0.00 H new ATOM 212 N ASN A 13 -7.498 0.129 -6.798 1.00 0.00 N ATOM 213 CA ASN A 13 -7.180 1.122 -7.819 1.00 0.00 C ATOM 214 C ASN A 13 -8.029 0.909 -9.068 1.00 0.00 C ATOM 215 O ASN A 13 -8.156 1.863 -9.865 1.00 0.00 O ATOM 216 CB ASN A 13 -5.695 1.054 -8.180 1.00 0.00 C ATOM 217 CG ASN A 13 -5.211 2.311 -8.875 1.00 0.00 C ATOM 218 OD1 ASN A 13 -5.881 3.344 -8.853 1.00 0.00 O ATOM 219 ND2 ASN A 13 -4.041 2.230 -9.498 1.00 0.00 N ATOM 220 OXT ASN A 13 -8.559 -0.209 -9.239 1.00 0.00 O ATOM 0 H ASN A 13 -7.132 -0.804 -6.989 1.00 0.00 H new ATOM 0 HA ASN A 13 -7.404 2.109 -7.414 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -5.111 0.895 -7.274 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -5.520 0.194 -8.827 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -3.664 3.044 -9.984 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -3.519 1.354 -9.491 1.00 0.00 H new