USER MOD reduce.3.24.130724 H: found=0, std=0, add=93, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 76 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 8 GLN : amide:sc= 0.864 K(o=0.86,f=-4.1!) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=-0.08) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 85 N GLY A 7 3.294 5.206 -0.371 1.00 0.00 N ATOM 86 CA GLY A 7 3.391 6.520 0.298 1.00 0.00 C ATOM 87 C GLY A 7 2.886 6.504 1.748 1.00 0.00 C ATOM 88 O GLY A 7 2.141 7.394 2.154 1.00 0.00 O ATOM 0 HA2 GLY A 7 4.430 6.850 0.286 1.00 0.00 H new ATOM 0 HA3 GLY A 7 2.818 7.252 -0.271 1.00 0.00 H new ATOM 92 N GLN A 8 3.266 5.473 2.511 1.00 0.00 N ATOM 93 CA GLN A 8 2.822 5.196 3.885 1.00 0.00 C ATOM 94 C GLN A 8 4.030 4.745 4.729 1.00 0.00 C ATOM 95 O GLN A 8 4.516 5.510 5.559 1.00 0.00 O ATOM 96 CB GLN A 8 1.679 4.168 3.884 1.00 0.00 C ATOM 97 CG GLN A 8 0.327 4.586 3.271 1.00 0.00 C ATOM 98 CD GLN A 8 -0.611 3.421 2.928 1.00 0.00 C ATOM 99 OE1 GLN A 8 -0.380 2.261 3.244 1.00 0.00 O ATOM 100 NE2 GLN A 8 -1.724 3.686 2.272 1.00 0.00 N ATOM 0 H GLN A 8 3.925 4.773 2.171 1.00 0.00 H new ATOM 0 HA GLN A 8 2.421 6.102 4.339 1.00 0.00 H new ATOM 0 HB2 GLN A 8 2.027 3.283 3.352 1.00 0.00 H new ATOM 0 HB3 GLN A 8 1.499 3.869 4.916 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -0.182 5.251 3.969 1.00 0.00 H new ATOM 0 HG3 GLN A 8 0.517 5.160 2.364 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -1.938 4.645 1.998 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -2.370 2.932 2.039 1.00 0.00 H new ATOM 107 N SER A 9 4.516 3.519 4.496 1.00 0.00 N ATOM 108 CA SER A 9 5.711 2.901 5.130 1.00 0.00 C ATOM 109 C SER A 9 5.496 2.642 6.633 1.00 0.00 C ATOM 110 O SER A 9 5.960 3.391 7.501 1.00 0.00 O ATOM 111 CB SER A 9 7.009 3.688 4.879 1.00 0.00 C ATOM 112 OG SER A 9 7.393 3.590 3.518 1.00 0.00 O ATOM 0 H SER A 9 4.071 2.891 3.827 1.00 0.00 H new ATOM 0 HA SER A 9 5.837 1.936 4.639 1.00 0.00 H new ATOM 0 HB2 SER A 9 6.865 4.734 5.148 1.00 0.00 H new ATOM 0 HB3 SER A 9 7.805 3.302 5.516 1.00 0.00 H new ATOM 0 HG SER A 9 8.219 4.097 3.374 1.00 0.00 H new ATOM 117 N TRP A 10 4.775 1.556 6.940 1.00 0.00 N ATOM 118 CA TRP A 10 4.279 1.258 8.290 1.00 0.00 C ATOM 119 C TRP A 10 4.057 -0.252 8.523 1.00 0.00 C ATOM 120 O TRP A 10 4.747 -0.850 9.350 1.00 0.00 O ATOM 121 CB TRP A 10 3.003 2.088 8.506 1.00 0.00 C ATOM 122 CG TRP A 10 1.834 1.763 7.620 1.00 0.00 C ATOM 123 CD1 TRP A 10 1.748 1.963 6.285 1.00 0.00 C ATOM 124 CD2 TRP A 10 0.564 1.160 8.007 1.00 0.00 C ATOM 125 NE1 TRP A 10 0.509 1.554 5.835 1.00 0.00 N ATOM 126 CE2 TRP A 10 -0.276 1.091 6.862 1.00 0.00 C ATOM 127 CE3 TRP A 10 0.053 0.640 9.211 1.00 0.00 C ATOM 128 CZ2 TRP A 10 -1.584 0.598 6.916 1.00 0.00 C ATOM 129 CZ3 TRP A 10 -1.272 0.160 9.289 1.00 0.00 C ATOM 130 CH2 TRP A 10 -2.094 0.148 8.146 1.00 0.00 C ATOM 0 H TRP A 10 4.517 0.851 6.250 1.00 0.00 H new ATOM 0 HA TRP A 10 5.029 1.536 9.030 1.00 0.00 H new ATOM 0 HB2 TRP A 10 2.689 1.968 9.543 1.00 0.00 H new ATOM 0 HB3 TRP A 10 3.253 3.140 8.369 1.00 0.00 H new ATOM 0 HD1 TRP A 10 2.529 2.379 5.666 1.00 0.00 H new ATOM 0 HE1 TRP A 10 0.213 1.591 4.860 1.00 0.00 H new ATOM 0 HE3 TRP A 10 0.683 0.608 10.087 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -2.193 0.564 6.025 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -1.658 -0.200 10.231 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -3.112 -0.206 8.214 1.00 0.00 H new ATOM 140 N LYS A 11 3.150 -0.872 7.750 1.00 0.00 N ATOM 141 CA LYS A 11 2.922 -2.331 7.684 1.00 0.00 C ATOM 142 C LYS A 11 2.177 -2.777 6.402 1.00 0.00 C ATOM 143 O LYS A 11 2.555 -3.780 5.797 1.00 0.00 O ATOM 144 CB LYS A 11 2.268 -2.869 8.982 1.00 0.00 C ATOM 145 CG LYS A 11 0.769 -2.573 9.149 1.00 0.00 C ATOM 146 CD LYS A 11 -0.137 -3.768 8.824 1.00 0.00 C ATOM 147 CE LYS A 11 -1.602 -3.304 8.731 1.00 0.00 C ATOM 148 NZ LYS A 11 -2.529 -4.468 8.644 1.00 0.00 N ATOM 0 H LYS A 11 2.530 -0.353 7.128 1.00 0.00 H new ATOM 0 HA LYS A 11 3.906 -2.794 7.613 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.412 -3.949 9.018 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.799 -2.448 9.835 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.583 -2.256 10.175 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.499 -1.738 8.503 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.170 -4.223 7.882 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.037 -4.532 9.595 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -1.852 -2.701 9.604 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -1.730 -2.667 7.856 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -3.510 -4.127 8.582 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -2.304 -5.029 7.798 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -2.422 -5.061 9.491 1.00 0.00 H new ATOM 158 N GLU A 12 1.153 -2.001 5.998 1.00 0.00 N ATOM 159 CA GLU A 12 0.264 -2.157 4.829 1.00 0.00 C ATOM 160 C GLU A 12 -0.738 -3.319 4.981 1.00 0.00 C ATOM 161 O GLU A 12 -0.364 -4.452 5.285 1.00 0.00 O ATOM 162 CB GLU A 12 1.029 -2.272 3.500 1.00 0.00 C ATOM 163 CG GLU A 12 1.869 -1.025 3.205 1.00 0.00 C ATOM 164 CD GLU A 12 2.564 -1.173 1.848 1.00 0.00 C ATOM 165 OE1 GLU A 12 1.899 -0.966 0.808 1.00 0.00 O ATOM 166 OE2 GLU A 12 3.775 -1.503 1.829 1.00 0.00 O ATOM 0 H GLU A 12 0.903 -1.169 6.533 1.00 0.00 H new ATOM 0 HA GLU A 12 -0.311 -1.232 4.796 1.00 0.00 H new ATOM 0 HB2 GLU A 12 1.679 -3.146 3.532 1.00 0.00 H new ATOM 0 HB3 GLU A 12 0.320 -2.431 2.687 1.00 0.00 H new ATOM 0 HG2 GLU A 12 1.233 -0.140 3.203 1.00 0.00 H new ATOM 0 HG3 GLU A 12 2.612 -0.882 3.990 1.00 0.00 H new ATOM 171 N ASN A 13 -2.027 -3.041 4.744 1.00 0.00 N ATOM 172 CA ASN A 13 -3.092 -4.059 4.752 1.00 0.00 C ATOM 173 C ASN A 13 -3.317 -4.734 3.377 1.00 0.00 C ATOM 174 O ASN A 13 -3.883 -5.826 3.314 1.00 0.00 O ATOM 175 CB ASN A 13 -4.388 -3.452 5.320 1.00 0.00 C ATOM 176 CG ASN A 13 -5.056 -2.434 4.395 1.00 0.00 C ATOM 177 OD1 ASN A 13 -5.771 -2.789 3.466 1.00 0.00 O ATOM 178 ND2 ASN A 13 -4.846 -1.148 4.621 1.00 0.00 N ATOM 0 H ASN A 13 -2.364 -2.100 4.540 1.00 0.00 H new ATOM 0 HA ASN A 13 -2.763 -4.867 5.405 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -5.093 -4.257 5.527 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -4.165 -2.971 6.272 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -5.280 -0.447 4.021 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -4.250 -0.857 5.396 1.00 0.00 H new ATOM 184 N SER A 14 -2.865 -4.119 2.279 1.00 0.00 N ATOM 185 CA SER A 14 -2.988 -4.666 0.914 1.00 0.00 C ATOM 186 C SER A 14 -1.757 -5.499 0.499 1.00 0.00 C ATOM 187 O SER A 14 -0.637 -5.187 0.928 1.00 0.00 O ATOM 188 CB SER A 14 -3.143 -3.533 -0.119 1.00 0.00 C ATOM 189 OG SER A 14 -4.254 -2.695 0.184 1.00 0.00 O ATOM 0 H SER A 14 -2.396 -3.214 2.309 1.00 0.00 H new ATOM 0 HA SER A 14 -3.870 -5.306 0.930 1.00 0.00 H new ATOM 0 HB2 SER A 14 -2.232 -2.935 -0.144 1.00 0.00 H new ATOM 0 HB3 SER A 14 -3.270 -3.961 -1.113 1.00 0.00 H new ATOM 0 HG SER A 14 -4.322 -1.986 -0.489 1.00 0.00 H new ATOM 194 N PRO A 15 -1.924 -6.505 -0.389 1.00 0.00 N ATOM 195 CA PRO A 15 -0.808 -7.206 -1.028 1.00 0.00 C ATOM 196 C PRO A 15 -0.188 -6.368 -2.166 1.00 0.00 C ATOM 197 O PRO A 15 0.881 -6.726 -2.659 1.00 0.00 O ATOM 198 CB PRO A 15 -1.414 -8.510 -1.552 1.00 0.00 C ATOM 199 CG PRO A 15 -2.848 -8.111 -1.902 1.00 0.00 C ATOM 200 CD PRO A 15 -3.194 -7.089 -0.819 1.00 0.00 C ATOM 0 HA PRO A 15 0.010 -7.389 -0.332 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -0.876 -8.883 -2.423 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -1.387 -9.298 -0.799 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -2.915 -7.679 -2.901 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -3.522 -8.967 -1.879 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -3.864 -6.322 -1.207 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -3.706 -7.566 0.017 1.00 0.00 H new ATOM 205 N LEU A 16 -0.870 -5.283 -2.595 1.00 0.00 N ATOM 206 CA LEU A 16 -0.471 -4.227 -3.552 1.00 0.00 C ATOM 207 C LEU A 16 0.009 -4.742 -4.924 1.00 0.00 C ATOM 208 O LEU A 16 0.629 -4.019 -5.705 1.00 0.00 O ATOM 209 CB LEU A 16 0.468 -3.196 -2.880 1.00 0.00 C ATOM 210 CG LEU A 16 1.927 -3.673 -2.727 1.00 0.00 C ATOM 211 CD1 LEU A 16 2.918 -2.618 -3.240 1.00 0.00 C ATOM 212 CD2 LEU A 16 2.280 -4.034 -1.277 1.00 0.00 C ATOM 0 H LEU A 16 -1.811 -5.107 -2.243 1.00 0.00 H new ATOM 0 HA LEU A 16 -1.381 -3.691 -3.820 1.00 0.00 H new ATOM 0 HB2 LEU A 16 0.458 -2.277 -3.466 1.00 0.00 H new ATOM 0 HB3 LEU A 16 0.073 -2.950 -1.894 1.00 0.00 H new ATOM 0 HG LEU A 16 2.011 -4.575 -3.333 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.937 -2.986 -3.118 1.00 0.00 H new ATOM 0 HD12 LEU A 16 2.727 -2.422 -4.295 1.00 0.00 H new ATOM 0 HD13 LEU A 16 2.794 -1.696 -2.672 1.00 0.00 H new ATOM 0 HD21 LEU A 16 3.318 -4.363 -1.226 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.145 -3.159 -0.641 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.628 -4.836 -0.933 1.00 0.00 H new ATOM 223 N ASN A 17 -0.271 -6.021 -5.186 1.00 0.00 N ATOM 224 CA ASN A 17 0.076 -6.783 -6.386 1.00 0.00 C ATOM 225 C ASN A 17 1.588 -7.127 -6.477 1.00 0.00 C ATOM 226 O ASN A 17 2.152 -7.188 -7.571 1.00 0.00 O ATOM 227 CB ASN A 17 -0.539 -6.118 -7.642 1.00 0.00 C ATOM 228 CG ASN A 17 -1.431 -7.092 -8.401 1.00 0.00 C ATOM 229 OD1 ASN A 17 -1.081 -7.606 -9.459 1.00 0.00 O ATOM 230 ND2 ASN A 17 -2.608 -7.381 -7.865 1.00 0.00 N ATOM 0 H ASN A 17 -0.784 -6.592 -4.515 1.00 0.00 H new ATOM 0 HA ASN A 17 -0.383 -7.769 -6.319 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -1.120 -5.244 -7.346 1.00 0.00 H new ATOM 0 HB3 ASN A 17 0.258 -5.765 -8.297 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -3.234 -8.037 -8.332 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -2.888 -6.948 -6.985 1.00 0.00 H new ATOM 236 N VAL A 18 2.247 -7.372 -5.328 1.00 0.00 N ATOM 237 CA VAL A 18 3.645 -7.879 -5.260 1.00 0.00 C ATOM 238 C VAL A 18 3.825 -9.174 -6.078 1.00 0.00 C ATOM 239 O VAL A 18 4.859 -9.352 -6.725 1.00 0.00 O ATOM 240 CB VAL A 18 4.098 -8.117 -3.791 1.00 0.00 C ATOM 241 CG1 VAL A 18 5.392 -8.941 -3.645 1.00 0.00 C ATOM 242 CG2 VAL A 18 4.335 -6.779 -3.076 1.00 0.00 C ATOM 0 H VAL A 18 1.827 -7.225 -4.410 1.00 0.00 H new ATOM 0 HA VAL A 18 4.276 -7.105 -5.697 1.00 0.00 H new ATOM 0 HB VAL A 18 3.282 -8.686 -3.345 1.00 0.00 H new ATOM 0 HG11 VAL A 18 5.632 -9.057 -2.588 1.00 0.00 H new ATOM 0 HG12 VAL A 18 5.250 -9.924 -4.095 1.00 0.00 H new ATOM 0 HG13 VAL A 18 6.210 -8.426 -4.148 1.00 0.00 H new ATOM 0 HG21 VAL A 18 4.651 -6.966 -2.050 1.00 0.00 H new ATOM 0 HG22 VAL A 18 5.111 -6.220 -3.599 1.00 0.00 H new ATOM 0 HG23 VAL A 18 3.411 -6.200 -3.071 1.00 0.00 H new ATOM 252 N SER A 19 2.813 -10.053 -6.078 1.00 0.00 N ATOM 253 CA SER A 19 2.762 -11.325 -6.824 1.00 0.00 C ATOM 254 C SER A 19 1.416 -11.568 -7.526 1.00 0.00 C ATOM 255 O SER A 19 0.394 -10.946 -7.152 1.00 0.00 O ATOM 256 CB SER A 19 3.113 -12.497 -5.896 1.00 0.00 C ATOM 257 OG SER A 19 2.228 -12.545 -4.782 1.00 0.00 O ATOM 258 OXT SER A 19 1.397 -12.367 -8.493 1.00 0.00 O ATOM 0 H SER A 19 1.966 -9.892 -5.533 1.00 0.00 H new ATOM 0 HA SER A 19 3.506 -11.253 -7.618 1.00 0.00 H new ATOM 0 HB2 SER A 19 3.058 -13.434 -6.450 1.00 0.00 H new ATOM 0 HB3 SER A 19 4.140 -12.394 -5.546 1.00 0.00 H new ATOM 0 HG SER A 19 2.469 -13.300 -4.205 1.00 0.00 H new