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 -14.437 -11.074 4.234 1.00 0.00 N ATOM 71 CA ASN A 5 -13.790 -12.386 4.520 1.00 0.00 C ATOM 72 C ASN A 5 -13.354 -13.026 3.164 1.00 0.00 C ATOM 73 O ASN A 5 -14.181 -13.282 2.283 1.00 0.00 O ATOM 74 CB ASN A 5 -14.731 -13.345 5.306 1.00 0.00 C ATOM 75 CG ASN A 5 -15.007 -12.976 6.771 1.00 0.00 C ATOM 76 OD1 ASN A 5 -15.930 -12.240 7.100 1.00 0.00 O ATOM 77 ND2 ASN A 5 -14.240 -13.484 7.705 1.00 0.00 N ATOM 0 HA ASN A 5 -12.921 -12.219 5.156 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -15.684 -13.396 4.780 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -14.299 -14.345 5.280 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -14.417 -13.264 8.685 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -13.467 -14.099 7.451 1.00 0.00 H new ATOM 84 N LYS A 6 -12.048 -13.295 3.003 1.00 0.00 N ATOM 85 CA LYS A 6 -11.497 -13.944 1.781 1.00 0.00 C ATOM 86 C LYS A 6 -11.511 -15.513 1.937 1.00 0.00 C ATOM 87 O LYS A 6 -10.895 -15.994 2.897 1.00 0.00 O ATOM 88 CB LYS A 6 -10.047 -13.428 1.527 1.00 0.00 C ATOM 89 CG LYS A 6 -9.857 -11.967 1.031 1.00 0.00 C ATOM 90 CD LYS A 6 -9.856 -10.890 2.144 1.00 0.00 C ATOM 91 CE LYS A 6 -9.547 -9.454 1.670 1.00 0.00 C ATOM 92 NZ LYS A 6 -10.732 -8.823 1.022 1.00 0.00 N ATOM 0 H LYS A 6 -11.341 -13.074 3.705 1.00 0.00 H new ATOM 0 HA LYS A 6 -12.120 -13.685 0.925 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -9.488 -13.538 2.456 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -9.583 -14.090 0.796 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -8.915 -11.905 0.486 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -10.652 -11.734 0.322 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -10.831 -10.893 2.631 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -9.122 -11.172 2.899 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -9.232 -8.849 2.520 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -8.714 -9.474 0.967 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -10.488 -7.859 0.716 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -11.017 -9.387 0.196 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -11.518 -8.782 1.701 1.00 0.00 H new ATOM 106 N PRO A 7 -12.143 -16.356 1.060 1.00 0.00 N ATOM 107 CA PRO A 7 -12.156 -17.836 1.246 1.00 0.00 C ATOM 108 C PRO A 7 -10.793 -18.554 0.960 1.00 0.00 C ATOM 109 O PRO A 7 -10.082 -18.238 0.000 1.00 0.00 O ATOM 110 CB PRO A 7 -13.291 -18.274 0.298 1.00 0.00 C ATOM 111 CG PRO A 7 -13.342 -17.205 -0.795 1.00 0.00 C ATOM 112 CD PRO A 7 -12.973 -15.904 -0.078 1.00 0.00 C ATOM 0 HA PRO A 7 -12.317 -18.118 2.286 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -13.092 -19.259 -0.125 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -14.242 -18.340 0.827 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -12.641 -17.427 -1.600 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -14.333 -17.143 -1.244 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -12.422 -15.228 -0.732 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -13.859 -15.368 0.261 1.00 0.00 H new ATOM 120 N ARG A 8 -10.451 -19.548 1.799 1.00 0.00 N ATOM 121 CA ARG A 8 -9.214 -20.363 1.631 1.00 0.00 C ATOM 122 C ARG A 8 -9.483 -21.607 0.721 1.00 0.00 C ATOM 123 O ARG A 8 -10.300 -22.472 1.052 1.00 0.00 O ATOM 124 CB ARG A 8 -8.670 -20.800 3.023 1.00 0.00 C ATOM 125 CG ARG A 8 -8.045 -19.674 3.885 1.00 0.00 C ATOM 126 CD ARG A 8 -7.527 -20.188 5.243 1.00 0.00 C ATOM 127 NE ARG A 8 -6.930 -19.057 6.007 1.00 0.00 N ATOM 128 CZ ARG A 8 -6.348 -19.151 7.203 1.00 0.00 C ATOM 129 NH1 ARG A 8 -6.218 -20.276 7.864 1.00 0.00 N ATOM 130 NH2 ARG A 8 -5.881 -18.064 7.747 1.00 0.00 N ATOM 0 H ARG A 8 -11.012 -19.815 2.608 1.00 0.00 H new ATOM 0 HA ARG A 8 -8.459 -19.750 1.139 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -9.487 -21.252 3.586 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -7.919 -21.576 2.872 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -7.223 -19.215 3.336 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -8.789 -18.895 4.055 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -8.344 -20.633 5.811 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -6.783 -20.969 5.088 1.00 0.00 H new ATOM 0 HE ARG A 8 -6.970 -18.132 5.579 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -6.573 -21.145 7.466 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -5.762 -20.282 8.776 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -5.966 -17.172 7.259 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -5.430 -18.104 8.661 1.00 0.00 H new ATOM 144 N ARG A 9 -8.771 -21.697 -0.415 1.00 0.00 N ATOM 145 CA ARG A 9 -8.879 -22.840 -1.365 1.00 0.00 C ATOM 146 C ARG A 9 -7.429 -23.360 -1.674 1.00 0.00 C ATOM 147 O ARG A 9 -6.708 -22.647 -2.385 1.00 0.00 O ATOM 148 CB ARG A 9 -9.644 -22.335 -2.625 1.00 0.00 C ATOM 149 CG ARG A 9 -10.035 -23.433 -3.644 1.00 0.00 C ATOM 150 CD ARG A 9 -10.745 -22.859 -4.887 1.00 0.00 C ATOM 151 NE ARG A 9 -11.165 -23.961 -5.802 1.00 0.00 N ATOM 152 CZ ARG A 9 -10.555 -24.327 -6.932 1.00 0.00 C ATOM 153 NH1 ARG A 9 -9.475 -23.752 -7.399 1.00 0.00 N ATOM 154 NH2 ARG A 9 -11.062 -25.317 -7.610 1.00 0.00 N ATOM 0 H ARG A 9 -8.102 -20.985 -0.709 1.00 0.00 H new ATOM 0 HA ARG A 9 -9.438 -23.682 -0.957 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -10.551 -21.825 -2.299 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -9.026 -21.594 -3.133 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -9.139 -23.970 -3.957 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -10.688 -24.158 -3.159 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -11.616 -22.280 -4.581 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -10.077 -22.176 -5.412 1.00 0.00 H new ATOM 0 HE ARG A 9 -11.999 -24.486 -5.538 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -9.051 -22.975 -6.892 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -9.058 -24.081 -8.270 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -11.902 -25.789 -7.274 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -10.619 -25.621 -8.477 1.00 0.00 H new ATOM 168 N PRO A 10 -6.932 -24.543 -1.196 1.00 0.00 N ATOM 169 CA PRO A 10 -5.540 -24.993 -1.479 1.00 0.00 C ATOM 170 C PRO A 10 -5.331 -25.475 -2.953 1.00 0.00 C ATOM 171 O PRO A 10 -5.980 -26.412 -3.422 1.00 0.00 O ATOM 172 CB PRO A 10 -5.327 -26.088 -0.415 1.00 0.00 C ATOM 173 CG PRO A 10 -6.720 -26.649 -0.124 1.00 0.00 C ATOM 174 CD PRO A 10 -7.668 -25.458 -0.296 1.00 0.00 C ATOM 0 HA PRO A 10 -4.801 -24.194 -1.410 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -4.659 -26.867 -0.782 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -4.873 -25.677 0.487 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -6.972 -27.457 -0.811 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -6.778 -27.058 0.885 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -8.620 -25.765 -0.730 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -7.891 -24.984 0.660 1.00 0.00 H new ATOM 182 N TYR A 11 -4.426 -24.807 -3.691 1.00 0.00 N ATOM 183 CA TYR A 11 -4.179 -25.124 -5.131 1.00 0.00 C ATOM 184 C TYR A 11 -3.349 -26.427 -5.412 1.00 0.00 C ATOM 185 O TYR A 11 -3.672 -27.139 -6.365 1.00 0.00 O ATOM 186 CB TYR A 11 -3.591 -23.851 -5.807 1.00 0.00 C ATOM 187 CG TYR A 11 -3.605 -23.877 -7.348 1.00 0.00 C ATOM 188 CD1 TYR A 11 -2.518 -24.408 -8.054 1.00 0.00 C ATOM 189 CD2 TYR A 11 -4.716 -23.407 -8.055 1.00 0.00 C ATOM 190 CE1 TYR A 11 -2.550 -24.477 -9.445 1.00 0.00 C ATOM 191 CE2 TYR A 11 -4.743 -23.469 -9.447 1.00 0.00 C ATOM 192 CZ TYR A 11 -3.661 -24.006 -10.140 1.00 0.00 C ATOM 193 OH TYR A 11 -3.698 -24.073 -11.506 1.00 0.00 O ATOM 0 H TYR A 11 -3.851 -24.047 -3.327 1.00 0.00 H new ATOM 0 HA TYR A 11 -5.137 -25.382 -5.583 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -4.154 -22.982 -5.466 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -2.564 -23.718 -5.468 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -1.651 -24.765 -7.518 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -5.558 -22.994 -7.519 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -1.713 -24.896 -9.984 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -5.602 -23.101 -9.988 1.00 0.00 H new ATOM 0 HH TYR A 11 -4.546 -23.702 -11.829 1.00 0.00 H new ATOM 203 N ILE A 12 -2.293 -26.737 -4.633 1.00 0.00 N ATOM 204 CA ILE A 12 -1.498 -28.002 -4.810 1.00 0.00 C ATOM 205 C ILE A 12 -2.186 -29.356 -4.388 1.00 0.00 C ATOM 206 O ILE A 12 -1.682 -30.411 -4.785 1.00 0.00 O ATOM 207 CB ILE A 12 -0.043 -27.878 -4.221 1.00 0.00 C ATOM 208 CG1 ILE A 12 0.031 -27.621 -2.685 1.00 0.00 C ATOM 209 CG2 ILE A 12 0.829 -26.860 -5.001 1.00 0.00 C ATOM 210 CD1 ILE A 12 1.322 -28.127 -2.015 1.00 0.00 C ATOM 0 H ILE A 12 -1.960 -26.142 -3.875 1.00 0.00 H new ATOM 0 HA ILE A 12 -1.440 -28.089 -5.895 1.00 0.00 H new ATOM 0 HB ILE A 12 0.378 -28.873 -4.366 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -0.062 -26.550 -2.504 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -0.823 -28.101 -2.207 1.00 0.00 H new ATOM 0 HG21 ILE A 12 1.822 -26.813 -4.554 1.00 0.00 H new ATOM 0 HG22 ILE A 12 0.914 -27.175 -6.041 1.00 0.00 H new ATOM 0 HG23 ILE A 12 0.365 -25.875 -4.958 1.00 0.00 H new ATOM 0 HD11 ILE A 12 1.289 -27.907 -0.948 1.00 0.00 H new ATOM 0 HD12 ILE A 12 1.410 -29.204 -2.161 1.00 0.00 H new ATOM 0 HD13 ILE A 12 2.183 -27.629 -2.461 1.00 0.00 H new ATOM 222 N LEU A 13 -3.289 -29.348 -3.612 1.00 0.00 N ATOM 223 CA LEU A 13 -4.062 -30.572 -3.267 1.00 0.00 C ATOM 224 C LEU A 13 -5.582 -30.230 -3.239 1.00 0.00 C ATOM 225 O LEU A 13 -6.335 -30.761 -4.088 1.00 0.00 O ATOM 226 CB LEU A 13 -3.543 -31.153 -1.919 1.00 0.00 C ATOM 227 CG LEU A 13 -4.077 -32.560 -1.535 1.00 0.00 C ATOM 228 CD1 LEU A 13 -3.396 -33.682 -2.340 1.00 0.00 C ATOM 229 CD2 LEU A 13 -3.880 -32.821 -0.032 1.00 0.00 C ATOM 230 OXT LEU A 13 -6.030 -29.450 -2.362 1.00 0.00 O ATOM 0 H LEU A 13 -3.674 -28.496 -3.204 1.00 0.00 H new ATOM 0 HA LEU A 13 -3.920 -31.346 -4.021 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -2.455 -31.198 -1.960 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -3.803 -30.457 -1.122 1.00 0.00 H new ATOM 0 HG LEU A 13 -5.140 -32.569 -1.776 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -3.803 -34.646 -2.036 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -3.580 -33.530 -3.404 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -2.323 -33.665 -2.151 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -4.260 -33.811 0.218 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -2.819 -32.768 0.210 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -4.421 -32.069 0.542 1.00 0.00 H new