USER MOD reduce.3.24.130724 H: found=0, std=0, add=89, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 91 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 5 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 70 N ASN A 5 -12.692 -10.281 2.933 1.00 0.00 N ATOM 71 CA ASN A 5 -12.267 -11.669 3.260 1.00 0.00 C ATOM 72 C ASN A 5 -12.008 -12.495 1.953 1.00 0.00 C ATOM 73 O ASN A 5 -12.934 -12.772 1.184 1.00 0.00 O ATOM 74 CB ASN A 5 -13.356 -12.273 4.188 1.00 0.00 C ATOM 75 CG ASN A 5 -12.950 -13.582 4.875 1.00 0.00 C ATOM 76 OD1 ASN A 5 -13.133 -14.674 4.352 1.00 0.00 O ATOM 77 ND2 ASN A 5 -12.387 -13.522 6.058 1.00 0.00 N ATOM 0 HA ASN A 5 -11.314 -11.689 3.789 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -13.611 -11.540 4.953 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -14.258 -12.449 3.602 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -12.106 -14.380 6.533 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -12.230 -12.618 6.503 1.00 0.00 H new ATOM 84 N LYS A 6 -10.744 -12.888 1.710 1.00 0.00 N ATOM 85 CA LYS A 6 -10.369 -13.732 0.537 1.00 0.00 C ATOM 86 C LYS A 6 -10.610 -15.270 0.794 1.00 0.00 C ATOM 87 O LYS A 6 -10.122 -15.759 1.821 1.00 0.00 O ATOM 88 CB LYS A 6 -8.916 -13.401 0.078 1.00 0.00 C ATOM 89 CG LYS A 6 -7.746 -13.725 1.047 1.00 0.00 C ATOM 90 CD LYS A 6 -6.343 -13.343 0.519 1.00 0.00 C ATOM 91 CE LYS A 6 -5.739 -14.362 -0.467 1.00 0.00 C ATOM 92 NZ LYS A 6 -4.369 -13.936 -0.869 1.00 0.00 N ATOM 0 H LYS A 6 -9.955 -12.639 2.307 1.00 0.00 H new ATOM 0 HA LYS A 6 -11.035 -13.483 -0.289 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -8.732 -13.934 -0.855 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -8.874 -12.336 -0.150 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -7.918 -13.205 1.989 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -7.758 -14.793 1.265 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -6.404 -12.372 0.028 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -5.667 -13.230 1.366 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -5.700 -15.348 -0.005 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -6.375 -14.448 -1.348 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -3.971 -14.630 -1.534 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -4.416 -13.004 -1.328 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -3.763 -13.877 -0.026 1.00 0.00 H new ATOM 106 N PRO A 7 -11.297 -16.083 -0.073 1.00 0.00 N ATOM 107 CA PRO A 7 -11.524 -17.534 0.197 1.00 0.00 C ATOM 108 C PRO A 7 -10.252 -18.432 0.344 1.00 0.00 C ATOM 109 O PRO A 7 -9.301 -18.330 -0.440 1.00 0.00 O ATOM 110 CB PRO A 7 -12.400 -17.972 -0.996 1.00 0.00 C ATOM 111 CG PRO A 7 -13.098 -16.697 -1.466 1.00 0.00 C ATOM 112 CD PRO A 7 -12.060 -15.597 -1.243 1.00 0.00 C ATOM 0 HA PRO A 7 -11.978 -17.664 1.179 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -11.794 -18.406 -1.792 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -13.124 -18.730 -0.696 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -13.387 -16.765 -2.515 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -14.008 -16.508 -0.896 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -11.419 -15.466 -2.115 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -12.530 -14.634 -1.045 1.00 0.00 H new ATOM 120 N ARG A 8 -10.256 -19.337 1.339 1.00 0.00 N ATOM 121 CA ARG A 8 -9.145 -20.309 1.549 1.00 0.00 C ATOM 122 C ARG A 8 -9.409 -21.621 0.736 1.00 0.00 C ATOM 123 O ARG A 8 -10.143 -22.511 1.175 1.00 0.00 O ATOM 124 CB ARG A 8 -8.952 -20.577 3.071 1.00 0.00 C ATOM 125 CG ARG A 8 -8.343 -19.407 3.891 1.00 0.00 C ATOM 126 CD ARG A 8 -8.203 -19.692 5.403 1.00 0.00 C ATOM 127 NE ARG A 8 -7.048 -20.592 5.693 1.00 0.00 N ATOM 128 CZ ARG A 8 -6.804 -21.192 6.859 1.00 0.00 C ATOM 129 NH1 ARG A 8 -7.597 -21.111 7.899 1.00 0.00 N ATOM 130 NH2 ARG A 8 -5.717 -21.900 6.973 1.00 0.00 N ATOM 0 H ARG A 8 -11.014 -19.423 2.016 1.00 0.00 H new ATOM 0 HA ARG A 8 -8.213 -19.886 1.175 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -9.920 -20.832 3.501 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -8.311 -21.451 3.189 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -7.359 -19.169 3.486 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -8.966 -18.523 3.757 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -8.075 -18.752 5.940 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -9.121 -20.148 5.773 1.00 0.00 H new ATOM 0 HE ARG A 8 -6.388 -20.763 4.934 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -8.457 -20.565 7.843 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -7.354 -21.594 8.764 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -5.078 -21.984 6.182 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -5.504 -22.370 7.853 1.00 0.00 H new ATOM 144 N ARG A 9 -8.801 -21.720 -0.459 1.00 0.00 N ATOM 145 CA ARG A 9 -8.933 -22.898 -1.361 1.00 0.00 C ATOM 146 C ARG A 9 -7.495 -23.463 -1.645 1.00 0.00 C ATOM 147 O ARG A 9 -6.768 -22.805 -2.402 1.00 0.00 O ATOM 148 CB ARG A 9 -9.681 -22.421 -2.642 1.00 0.00 C ATOM 149 CG ARG A 9 -10.114 -23.549 -3.616 1.00 0.00 C ATOM 150 CD ARG A 9 -10.824 -23.055 -4.896 1.00 0.00 C ATOM 151 NE ARG A 9 -9.848 -22.524 -5.891 1.00 0.00 N ATOM 152 CZ ARG A 9 -10.162 -22.006 -7.081 1.00 0.00 C ATOM 153 NH1 ARG A 9 -11.392 -21.861 -7.511 1.00 0.00 N ATOM 154 NH2 ARG A 9 -9.194 -21.619 -7.862 1.00 0.00 N ATOM 0 H ARG A 9 -8.200 -20.987 -0.836 1.00 0.00 H new ATOM 0 HA ARG A 9 -9.511 -23.711 -0.923 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -10.568 -21.865 -2.339 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -9.037 -21.726 -3.181 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -9.232 -24.122 -3.903 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -10.779 -24.232 -3.088 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -11.388 -23.875 -5.340 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -11.542 -22.277 -4.638 1.00 0.00 H new ATOM 0 HE ARG A 9 -8.859 -22.559 -5.642 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -12.175 -22.151 -6.925 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -11.566 -21.458 -8.432 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -8.225 -21.715 -7.559 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -9.405 -21.220 -8.777 1.00 0.00 H new ATOM 168 N PRO A 10 -7.016 -24.628 -1.103 1.00 0.00 N ATOM 169 CA PRO A 10 -5.636 -25.128 -1.368 1.00 0.00 C ATOM 170 C PRO A 10 -5.378 -25.546 -2.850 1.00 0.00 C ATOM 171 O PRO A 10 -5.998 -26.480 -3.364 1.00 0.00 O ATOM 172 CB PRO A 10 -5.483 -26.294 -0.368 1.00 0.00 C ATOM 173 CG PRO A 10 -6.551 -26.050 0.699 1.00 0.00 C ATOM 174 CD PRO A 10 -7.715 -25.428 -0.076 1.00 0.00 C ATOM 0 HA PRO A 10 -4.887 -24.349 -1.228 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -5.630 -27.256 -0.859 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -4.485 -26.309 0.070 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -6.847 -26.979 1.187 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -6.189 -25.381 1.480 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -8.360 -26.187 -0.520 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -8.345 -24.809 0.563 1.00 0.00 H new ATOM 182 N TYR A 11 -4.480 -24.830 -3.546 1.00 0.00 N ATOM 183 CA TYR A 11 -4.221 -25.076 -4.997 1.00 0.00 C ATOM 184 C TYR A 11 -3.372 -26.349 -5.337 1.00 0.00 C ATOM 185 O TYR A 11 -3.647 -26.989 -6.353 1.00 0.00 O ATOM 186 CB TYR A 11 -3.645 -23.769 -5.615 1.00 0.00 C ATOM 187 CG TYR A 11 -3.708 -23.709 -7.154 1.00 0.00 C ATOM 188 CD1 TYR A 11 -2.646 -24.195 -7.927 1.00 0.00 C ATOM 189 CD2 TYR A 11 -4.845 -23.206 -7.795 1.00 0.00 C ATOM 190 CE1 TYR A 11 -2.727 -24.184 -9.317 1.00 0.00 C ATOM 191 CE2 TYR A 11 -4.921 -23.190 -9.186 1.00 0.00 C ATOM 192 CZ TYR A 11 -3.860 -23.680 -9.946 1.00 0.00 C ATOM 193 OH TYR A 11 -3.928 -23.675 -11.313 1.00 0.00 O ATOM 0 H TYR A 11 -3.919 -24.080 -3.143 1.00 0.00 H new ATOM 0 HA TYR A 11 -5.176 -25.325 -5.459 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -4.191 -22.918 -5.208 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -2.607 -23.661 -5.302 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -1.761 -24.580 -7.443 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -5.669 -22.828 -7.208 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -1.908 -24.568 -9.908 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -5.801 -22.798 -9.675 1.00 0.00 H new ATOM 0 HH TYR A 11 -4.784 -23.292 -11.597 1.00 0.00 H new ATOM 203 N ILE A 12 -2.343 -26.707 -4.541 1.00 0.00 N ATOM 204 CA ILE A 12 -1.496 -27.916 -4.811 1.00 0.00 C ATOM 205 C ILE A 12 -2.141 -29.328 -4.524 1.00 0.00 C ATOM 206 O ILE A 12 -1.623 -30.321 -5.042 1.00 0.00 O ATOM 207 CB ILE A 12 -0.053 -27.683 -4.225 1.00 0.00 C ATOM 208 CG1 ILE A 12 1.021 -28.554 -4.942 1.00 0.00 C ATOM 209 CG2 ILE A 12 0.043 -27.839 -2.683 1.00 0.00 C ATOM 210 CD1 ILE A 12 2.474 -28.057 -4.824 1.00 0.00 C ATOM 0 H ILE A 12 -2.069 -26.187 -3.707 1.00 0.00 H new ATOM 0 HA ILE A 12 -1.412 -28.003 -5.894 1.00 0.00 H new ATOM 0 HB ILE A 12 0.161 -26.635 -4.433 1.00 0.00 H new ATOM 0 HG12 ILE A 12 0.969 -29.566 -4.540 1.00 0.00 H new ATOM 0 HG13 ILE A 12 0.763 -28.618 -5.999 1.00 0.00 H new ATOM 0 HG21 ILE A 12 1.070 -27.662 -2.363 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -0.617 -27.116 -2.202 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -0.257 -28.848 -2.400 1.00 0.00 H new ATOM 0 HD11 ILE A 12 3.136 -28.738 -5.359 1.00 0.00 H new ATOM 0 HD12 ILE A 12 2.553 -27.059 -5.256 1.00 0.00 H new ATOM 0 HD13 ILE A 12 2.762 -28.022 -3.773 1.00 0.00 H new ATOM 222 N LEU A 13 -3.236 -29.431 -3.741 1.00 0.00 N ATOM 223 CA LEU A 13 -4.000 -30.698 -3.541 1.00 0.00 C ATOM 224 C LEU A 13 -5.523 -30.375 -3.481 1.00 0.00 C ATOM 225 O LEU A 13 -5.969 -29.632 -2.571 1.00 0.00 O ATOM 226 CB LEU A 13 -3.552 -31.447 -2.250 1.00 0.00 C ATOM 227 CG LEU A 13 -2.137 -32.086 -2.247 1.00 0.00 C ATOM 228 CD1 LEU A 13 -1.697 -32.410 -0.811 1.00 0.00 C ATOM 229 CD2 LEU A 13 -2.067 -33.360 -3.110 1.00 0.00 C ATOM 230 OXT LEU A 13 -6.282 -30.887 -4.338 1.00 0.00 O ATOM 0 H LEU A 13 -3.622 -28.640 -3.225 1.00 0.00 H new ATOM 0 HA LEU A 13 -3.795 -31.359 -4.383 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -3.606 -30.745 -1.418 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -4.278 -32.235 -2.049 1.00 0.00 H new ATOM 0 HG LEU A 13 -1.459 -31.353 -2.683 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -0.703 -32.857 -0.827 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -1.673 -31.493 -0.222 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -2.403 -33.110 -0.363 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -1.057 -33.768 -3.075 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -2.771 -34.099 -2.726 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -2.324 -33.116 -4.141 1.00 0.00 H new