USER MOD reduce.3.24.130724 H: found=0, std=0, add=92, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 94 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 9 GLN : amide:sc= -1.56 K(o=-1.6,f=-10!) USER MOD Single : A 12 SER OG : rot 180:sc= -0.268 USER MOD Single : A 14 SER OG : rot 180:sc=-0.00773 USER MOD Single : A 17 HIS : no HD1:sc= -0.45 X(o=-0.45,f=-0.13) USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 104 N GLY A 7 20.786 0.365 -4.541 1.00 0.00 N ATOM 105 CA GLY A 7 21.827 0.008 -5.491 1.00 0.00 C ATOM 106 C GLY A 7 21.561 0.641 -6.858 1.00 0.00 C ATOM 107 O GLY A 7 20.920 0.033 -7.713 1.00 0.00 O ATOM 0 HA2 GLY A 7 22.796 0.338 -5.116 1.00 0.00 H new ATOM 0 HA3 GLY A 7 21.876 -1.076 -5.592 1.00 0.00 H new ATOM 111 N GLU A 8 22.068 1.854 -7.022 1.00 0.00 N ATOM 112 CA GLU A 8 21.894 2.576 -8.271 1.00 0.00 C ATOM 113 C GLU A 8 23.031 2.242 -9.240 1.00 0.00 C ATOM 114 O GLU A 8 23.926 3.058 -9.456 1.00 0.00 O ATOM 115 CB GLU A 8 21.807 4.083 -8.026 1.00 0.00 C ATOM 116 CG GLU A 8 21.526 4.835 -9.328 1.00 0.00 C ATOM 117 CD GLU A 8 20.824 6.166 -9.052 1.00 0.00 C ATOM 118 OE1 GLU A 8 19.960 6.239 -8.165 1.00 0.00 O ATOM 119 OE2 GLU A 8 21.205 7.149 -9.797 1.00 0.00 O ATOM 0 H GLU A 8 22.600 2.355 -6.310 1.00 0.00 H new ATOM 0 HA GLU A 8 20.953 2.260 -8.722 1.00 0.00 H new ATOM 0 HB2 GLU A 8 21.018 4.293 -7.303 1.00 0.00 H new ATOM 0 HB3 GLU A 8 22.741 4.439 -7.591 1.00 0.00 H new ATOM 0 HG2 GLU A 8 22.462 5.016 -9.857 1.00 0.00 H new ATOM 0 HG3 GLU A 8 20.905 4.221 -9.980 1.00 0.00 H new ATOM 127 N GLN A 9 22.958 1.042 -9.797 1.00 0.00 N ATOM 128 CA GLN A 9 23.969 0.591 -10.737 1.00 0.00 C ATOM 129 C GLN A 9 23.551 -0.737 -11.370 1.00 0.00 C ATOM 130 O GLN A 9 23.265 -1.703 -10.664 1.00 0.00 O ATOM 131 CB GLN A 9 25.334 0.468 -10.057 1.00 0.00 C ATOM 132 CG GLN A 9 26.188 -0.607 -10.732 1.00 0.00 C ATOM 133 CD GLN A 9 25.988 -1.968 -10.062 1.00 0.00 C ATOM 134 OE1 GLN A 9 25.376 -2.872 -10.606 1.00 0.00 O ATOM 135 NE2 GLN A 9 26.536 -2.062 -8.854 1.00 0.00 N ATOM 0 H GLN A 9 22.214 0.368 -9.615 1.00 0.00 H new ATOM 0 HA GLN A 9 24.059 1.336 -11.528 1.00 0.00 H new ATOM 0 HB2 GLN A 9 25.852 1.426 -10.096 1.00 0.00 H new ATOM 0 HB3 GLN A 9 25.199 0.222 -9.004 1.00 0.00 H new ATOM 0 HG2 GLN A 9 25.925 -0.675 -11.788 1.00 0.00 H new ATOM 0 HG3 GLN A 9 27.240 -0.325 -10.683 1.00 0.00 H new ATOM 0 HE21 GLN A 9 27.035 -1.266 -8.457 1.00 0.00 H new ATOM 0 HE22 GLN A 9 26.457 -2.930 -8.324 1.00 0.00 H new ATOM 144 N ILE A 10 23.528 -0.743 -12.695 1.00 0.00 N ATOM 145 CA ILE A 10 23.149 -1.937 -13.432 1.00 0.00 C ATOM 146 C ILE A 10 24.388 -2.531 -14.105 1.00 0.00 C ATOM 147 O ILE A 10 24.396 -2.751 -15.315 1.00 0.00 O ATOM 148 CB ILE A 10 22.010 -1.627 -14.405 1.00 0.00 C ATOM 149 CG1 ILE A 10 21.903 -0.123 -14.663 1.00 0.00 C ATOM 150 CG2 ILE A 10 20.689 -2.219 -13.909 1.00 0.00 C ATOM 151 CD1 ILE A 10 23.097 0.380 -15.476 1.00 0.00 C ATOM 0 H ILE A 10 23.766 0.060 -13.277 1.00 0.00 H new ATOM 0 HA ILE A 10 22.760 -2.696 -12.753 1.00 0.00 H new ATOM 0 HB ILE A 10 22.238 -2.102 -15.359 1.00 0.00 H new ATOM 0 HG12 ILE A 10 20.978 0.093 -15.197 1.00 0.00 H new ATOM 0 HG13 ILE A 10 21.855 0.410 -13.713 1.00 0.00 H new ATOM 0 HG21 ILE A 10 19.896 -1.984 -14.619 1.00 0.00 H new ATOM 0 HG22 ILE A 10 20.786 -3.301 -13.818 1.00 0.00 H new ATOM 0 HG23 ILE A 10 20.443 -1.794 -12.936 1.00 0.00 H new ATOM 0 HD11 ILE A 10 22.996 1.452 -15.645 1.00 0.00 H new ATOM 0 HD12 ILE A 10 24.019 0.184 -14.928 1.00 0.00 H new ATOM 0 HD13 ILE A 10 23.128 -0.137 -16.435 1.00 0.00 H new ATOM 163 N ARG A 11 25.405 -2.773 -13.291 1.00 0.00 N ATOM 164 CA ARG A 11 26.647 -3.337 -13.793 1.00 0.00 C ATOM 165 C ARG A 11 26.579 -4.865 -13.780 1.00 0.00 C ATOM 166 O ARG A 11 27.570 -5.532 -13.486 1.00 0.00 O ATOM 167 CB ARG A 11 27.839 -2.879 -12.950 1.00 0.00 C ATOM 168 CG ARG A 11 29.146 -3.005 -13.736 1.00 0.00 C ATOM 169 CD ARG A 11 29.423 -1.738 -14.547 1.00 0.00 C ATOM 170 NE ARG A 11 30.747 -1.833 -15.201 1.00 0.00 N ATOM 171 CZ ARG A 11 31.905 -1.530 -14.599 1.00 0.00 C ATOM 172 NH1 ARG A 11 31.909 -1.110 -13.327 1.00 0.00 N ATOM 173 NH2 ARG A 11 33.059 -1.647 -15.270 1.00 0.00 N ATOM 0 H ARG A 11 25.395 -2.589 -12.288 1.00 0.00 H new ATOM 0 HA ARG A 11 26.783 -2.985 -14.816 1.00 0.00 H new ATOM 0 HB2 ARG A 11 27.694 -1.844 -12.641 1.00 0.00 H new ATOM 0 HB3 ARG A 11 27.898 -3.478 -12.041 1.00 0.00 H new ATOM 0 HG2 ARG A 11 29.972 -3.189 -13.048 1.00 0.00 H new ATOM 0 HG3 ARG A 11 29.091 -3.864 -14.405 1.00 0.00 H new ATOM 0 HD2 ARG A 11 28.646 -1.601 -15.299 1.00 0.00 H new ATOM 0 HD3 ARG A 11 29.393 -0.865 -13.895 1.00 0.00 H new ATOM 0 HE ARG A 11 30.780 -2.149 -16.170 1.00 0.00 H new ATOM 0 HH11 ARG A 11 31.030 -1.021 -12.817 1.00 0.00 H new ATOM 0 HH12 ARG A 11 32.791 -0.879 -12.869 1.00 0.00 H new ATOM 0 HH21 ARG A 11 33.056 -1.967 -16.239 1.00 0.00 H new ATOM 0 HH22 ARG A 11 33.941 -1.416 -14.812 1.00 0.00 H new ATOM 187 N SER A 12 25.400 -5.376 -14.103 1.00 0.00 N ATOM 188 CA SER A 12 25.190 -6.813 -14.133 1.00 0.00 C ATOM 189 C SER A 12 23.878 -7.136 -14.851 1.00 0.00 C ATOM 190 O SER A 12 22.875 -6.450 -14.658 1.00 0.00 O ATOM 191 CB SER A 12 25.178 -7.398 -12.719 1.00 0.00 C ATOM 192 OG SER A 12 24.550 -8.676 -12.675 1.00 0.00 O ATOM 0 H SER A 12 24.580 -4.820 -14.346 1.00 0.00 H new ATOM 0 HA SER A 12 26.017 -7.267 -14.679 1.00 0.00 H new ATOM 0 HB2 SER A 12 26.201 -7.484 -12.354 1.00 0.00 H new ATOM 0 HB3 SER A 12 24.657 -6.715 -12.048 1.00 0.00 H new ATOM 0 HG SER A 12 24.564 -9.016 -11.756 1.00 0.00 H new ATOM 198 N ILE A 13 23.927 -8.179 -15.666 1.00 0.00 N ATOM 199 CA ILE A 13 22.755 -8.601 -16.414 1.00 0.00 C ATOM 200 C ILE A 13 22.019 -7.367 -16.939 1.00 0.00 C ATOM 201 O ILE A 13 20.849 -7.157 -16.625 1.00 0.00 O ATOM 202 CB ILE A 13 21.880 -9.523 -15.564 1.00 0.00 C ATOM 203 CG1 ILE A 13 21.474 -8.841 -14.255 1.00 0.00 C ATOM 204 CG2 ILE A 13 22.572 -10.866 -15.319 1.00 0.00 C ATOM 205 CD1 ILE A 13 20.347 -9.610 -13.563 1.00 0.00 C ATOM 0 H ILE A 13 24.761 -8.745 -15.825 1.00 0.00 H new ATOM 0 HA ILE A 13 23.049 -9.191 -17.282 1.00 0.00 H new ATOM 0 HB ILE A 13 20.964 -9.729 -16.118 1.00 0.00 H new ATOM 0 HG12 ILE A 13 22.336 -8.777 -13.591 1.00 0.00 H new ATOM 0 HG13 ILE A 13 21.151 -7.820 -14.458 1.00 0.00 H new ATOM 0 HG21 ILE A 13 21.928 -11.502 -14.712 1.00 0.00 H new ATOM 0 HG22 ILE A 13 22.768 -11.354 -16.274 1.00 0.00 H new ATOM 0 HG23 ILE A 13 23.514 -10.700 -14.796 1.00 0.00 H new ATOM 0 HD11 ILE A 13 20.078 -9.104 -12.636 1.00 0.00 H new ATOM 0 HD12 ILE A 13 19.478 -9.651 -14.220 1.00 0.00 H new ATOM 0 HD13 ILE A 13 20.681 -10.623 -13.340 1.00 0.00 H new ATOM 217 N SER A 14 22.736 -6.581 -17.729 1.00 0.00 N ATOM 218 CA SER A 14 22.166 -5.373 -18.301 1.00 0.00 C ATOM 219 C SER A 14 21.654 -5.654 -19.715 1.00 0.00 C ATOM 220 O SER A 14 22.079 -6.616 -20.353 1.00 0.00 O ATOM 221 CB SER A 14 23.191 -4.237 -18.323 1.00 0.00 C ATOM 222 OG SER A 14 22.626 -3.018 -18.796 1.00 0.00 O ATOM 0 H SER A 14 23.707 -6.757 -17.986 1.00 0.00 H new ATOM 0 HA SER A 14 21.330 -5.060 -17.675 1.00 0.00 H new ATOM 0 HB2 SER A 14 23.588 -4.087 -17.319 1.00 0.00 H new ATOM 0 HB3 SER A 14 24.030 -4.518 -18.959 1.00 0.00 H new ATOM 0 HG SER A 14 23.311 -2.317 -18.793 1.00 0.00 H new ATOM 228 N ASP A 15 20.749 -4.797 -20.163 1.00 0.00 N ATOM 229 CA ASP A 15 20.175 -4.941 -21.490 1.00 0.00 C ATOM 230 C ASP A 15 19.462 -6.291 -21.589 1.00 0.00 C ATOM 231 O ASP A 15 19.252 -6.808 -22.685 1.00 0.00 O ATOM 232 CB ASP A 15 21.260 -4.900 -22.568 1.00 0.00 C ATOM 233 CG ASP A 15 21.210 -3.681 -23.490 1.00 0.00 C ATOM 234 OD1 ASP A 15 20.763 -2.596 -23.091 1.00 0.00 O ATOM 235 OD2 ASP A 15 21.661 -3.880 -24.682 1.00 0.00 O ATOM 0 H ASP A 15 20.399 -4.000 -19.631 1.00 0.00 H new ATOM 0 HA ASP A 15 19.480 -4.117 -21.647 1.00 0.00 H new ATOM 0 HB2 ASP A 15 22.235 -4.929 -22.082 1.00 0.00 H new ATOM 0 HB3 ASP A 15 21.180 -5.801 -23.177 1.00 0.00 H new ATOM 241 N LEU A 16 19.109 -6.824 -20.428 1.00 0.00 N ATOM 242 CA LEU A 16 18.423 -8.104 -20.370 1.00 0.00 C ATOM 243 C LEU A 16 17.417 -8.191 -21.519 1.00 0.00 C ATOM 244 O LEU A 16 17.489 -9.101 -22.344 1.00 0.00 O ATOM 245 CB LEU A 16 17.800 -8.315 -18.989 1.00 0.00 C ATOM 246 CG LEU A 16 17.142 -9.676 -18.752 1.00 0.00 C ATOM 247 CD1 LEU A 16 18.156 -10.690 -18.219 1.00 0.00 C ATOM 248 CD2 LEU A 16 15.926 -9.544 -17.831 1.00 0.00 C ATOM 0 H LEU A 16 19.285 -6.393 -19.521 1.00 0.00 H new ATOM 0 HA LEU A 16 19.131 -8.922 -20.503 1.00 0.00 H new ATOM 0 HB2 LEU A 16 18.576 -8.172 -18.237 1.00 0.00 H new ATOM 0 HB3 LEU A 16 17.052 -7.539 -18.827 1.00 0.00 H new ATOM 0 HG LEU A 16 16.782 -10.053 -19.709 1.00 0.00 H new ATOM 0 HD11 LEU A 16 17.662 -11.649 -18.059 1.00 0.00 H new ATOM 0 HD12 LEU A 16 18.962 -10.813 -18.942 1.00 0.00 H new ATOM 0 HD13 LEU A 16 18.567 -10.332 -17.275 1.00 0.00 H new ATOM 0 HD21 LEU A 16 15.477 -10.525 -17.679 1.00 0.00 H new ATOM 0 HD22 LEU A 16 16.240 -9.136 -16.870 1.00 0.00 H new ATOM 0 HD23 LEU A 16 15.195 -8.877 -18.287 1.00 0.00 H new ATOM 260 N HIS A 17 16.502 -7.234 -21.536 1.00 0.00 N ATOM 261 CA HIS A 17 15.482 -7.191 -22.570 1.00 0.00 C ATOM 262 C HIS A 17 15.783 -6.047 -23.541 1.00 0.00 C ATOM 263 O HIS A 17 14.868 -5.457 -24.114 1.00 0.00 O ATOM 264 CB HIS A 17 14.086 -7.093 -21.953 1.00 0.00 C ATOM 265 CG HIS A 17 13.282 -8.367 -22.047 1.00 0.00 C ATOM 266 ND1 HIS A 17 11.908 -8.401 -21.883 1.00 0.00 N ATOM 267 CD2 HIS A 17 13.672 -9.652 -22.290 1.00 0.00 C ATOM 268 CE1 HIS A 17 11.500 -9.654 -22.022 1.00 0.00 C ATOM 269 NE2 HIS A 17 12.595 -10.428 -22.274 1.00 0.00 N ATOM 0 H HIS A 17 16.445 -6.481 -20.850 1.00 0.00 H new ATOM 0 HA HIS A 17 15.499 -8.120 -23.141 1.00 0.00 H new ATOM 0 HB2 HIS A 17 14.183 -6.813 -20.904 1.00 0.00 H new ATOM 0 HB3 HIS A 17 13.537 -6.292 -22.448 1.00 0.00 H new ATOM 0 HD2 HIS A 17 14.685 -9.982 -22.466 1.00 0.00 H new ATOM 0 HE1 HIS A 17 10.480 -10.001 -21.949 1.00 0.00 H new ATOM 0 HE2 HIS A 17 12.587 -11.437 -22.425 1.00 0.00 H new ATOM 277 N GLN A 18 17.069 -5.769 -23.696 1.00 0.00 N ATOM 278 CA GLN A 18 17.502 -4.706 -24.588 1.00 0.00 C ATOM 279 C GLN A 18 18.723 -5.154 -25.393 1.00 0.00 C ATOM 280 O GLN A 18 19.342 -6.169 -25.077 1.00 0.00 O ATOM 281 CB GLN A 18 17.799 -3.423 -23.808 1.00 0.00 C ATOM 282 CG GLN A 18 16.736 -2.357 -24.082 1.00 0.00 C ATOM 283 CD GLN A 18 16.616 -1.388 -22.904 1.00 0.00 C ATOM 284 OE1 GLN A 18 17.159 -0.295 -22.908 1.00 0.00 O ATOM 285 NE2 GLN A 18 15.877 -1.847 -21.898 1.00 0.00 N ATOM 0 H GLN A 18 17.825 -6.261 -23.219 1.00 0.00 H new ATOM 0 HA GLN A 18 16.692 -4.489 -25.284 1.00 0.00 H new ATOM 0 HB2 GLN A 18 17.833 -3.642 -22.741 1.00 0.00 H new ATOM 0 HB3 GLN A 18 18.781 -3.042 -24.087 1.00 0.00 H new ATOM 0 HG2 GLN A 18 16.993 -1.806 -24.986 1.00 0.00 H new ATOM 0 HG3 GLN A 18 15.774 -2.836 -24.263 1.00 0.00 H new ATOM 0 HE21 GLN A 18 15.450 -2.772 -21.959 1.00 0.00 H new ATOM 0 HE22 GLN A 18 15.737 -1.274 -21.066 1.00 0.00 H new