USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 98 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 LYS NZ :NH3+ -113:sc= -3.41! (180deg=-5.24!) USER MOD Single : A 18 ASN :FLIP amide:sc= -1.63 F(o=-10!,f=-1.6) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 59 N LEU A 5 10.043 6.521 0.772 1.00 0.24 N ATOM 60 CA LEU A 5 9.905 5.085 1.122 1.00 0.45 C ATOM 61 C LEU A 5 9.695 4.311 -0.179 1.00 0.61 C ATOM 62 O LEU A 5 10.336 3.301 -0.422 1.00 0.88 O ATOM 63 CB LEU A 5 8.703 4.893 2.051 1.00 0.55 C ATOM 64 CG LEU A 5 9.006 5.526 3.411 1.00 0.52 C ATOM 65 CD1 LEU A 5 7.722 5.605 4.237 1.00 0.72 C ATOM 66 CD2 LEU A 5 10.031 4.668 4.157 1.00 0.74 C ATOM 0 HA LEU A 5 10.795 4.725 1.638 1.00 0.45 H new ATOM 0 HB2 LEU A 5 7.815 5.350 1.614 1.00 0.55 H new ATOM 0 HB3 LEU A 5 8.488 3.831 2.171 1.00 0.55 H new ATOM 0 HG LEU A 5 9.406 6.529 3.260 1.00 0.52 H new ATOM 0 HD11 LEU A 5 7.939 6.056 5.205 1.00 0.72 H new ATOM 0 HD12 LEU A 5 6.987 6.214 3.710 1.00 0.72 H new ATOM 0 HD13 LEU A 5 7.323 4.602 4.386 1.00 0.72 H new ATOM 0 HD21 LEU A 5 10.247 5.119 5.126 1.00 0.74 H new ATOM 0 HD22 LEU A 5 9.628 3.666 4.305 1.00 0.74 H new ATOM 0 HD23 LEU A 5 10.949 4.607 3.572 1.00 0.74 H new ATOM 78 N ALA A 6 8.823 4.798 -1.037 1.00 0.51 N ATOM 79 CA ALA A 6 8.603 4.105 -2.341 1.00 0.72 C ATOM 80 C ALA A 6 9.929 4.094 -3.108 1.00 0.81 C ATOM 81 O ALA A 6 10.294 3.116 -3.727 1.00 1.10 O ATOM 82 CB ALA A 6 7.537 4.851 -3.154 1.00 0.65 C ATOM 0 H ALA A 6 8.262 5.637 -0.888 1.00 0.51 H new ATOM 0 HA ALA A 6 8.259 3.085 -2.171 1.00 0.72 H new ATOM 0 HB1 ALA A 6 7.381 4.341 -4.104 1.00 0.65 H new ATOM 0 HB2 ALA A 6 6.601 4.871 -2.595 1.00 0.65 H new ATOM 0 HB3 ALA A 6 7.870 5.872 -3.341 1.00 0.65 H new ATOM 105 N LYS A 8 12.589 3.757 -1.916 1.00 0.76 N ATOM 106 CA LYS A 8 13.533 3.091 -0.981 1.00 0.77 C ATOM 107 C LYS A 8 13.193 1.618 -0.843 1.00 0.69 C ATOM 108 O LYS A 8 13.990 0.762 -1.165 1.00 0.64 O ATOM 109 CB LYS A 8 13.440 3.736 0.396 1.00 0.88 C ATOM 110 CG LYS A 8 14.604 3.224 1.238 1.00 0.86 C ATOM 111 CD LYS A 8 15.743 4.257 1.224 1.00 0.98 C ATOM 112 CE LYS A 8 16.272 4.475 -0.203 1.00 1.01 C ATOM 113 NZ LYS A 8 15.413 5.466 -0.925 1.00 1.41 N1+ ATOM 0 HA LYS A 8 14.541 3.199 -1.382 1.00 0.77 H new ATOM 0 HB2 LYS A 8 13.480 4.822 0.311 1.00 0.88 H new ATOM 0 HB3 LYS A 8 12.490 3.488 0.869 1.00 0.88 H new ATOM 0 HG2 LYS A 8 14.275 3.044 2.261 1.00 0.86 H new ATOM 0 HG3 LYS A 8 14.959 2.271 0.845 1.00 0.86 H new ATOM 0 HD2 LYS A 8 15.386 5.203 1.632 1.00 0.98 H new ATOM 0 HD3 LYS A 8 16.554 3.918 1.868 1.00 0.98 H new ATOM 0 HE2 LYS A 8 17.301 4.832 -0.167 1.00 1.01 H new ATOM 0 HE3 LYS A 8 16.282 3.529 -0.744 1.00 1.01 H new ATOM 0 HZ1 LYS A 8 14.910 4.989 -1.700 1.00 1.41 H new ATOM 0 HZ2 LYS A 8 14.722 5.874 -0.263 1.00 1.41 H new ATOM 0 HZ3 LYS A 8 16.009 6.224 -1.314 1.00 1.41 H new ATOM 127 N ALA A 9 12.033 1.318 -0.325 1.00 0.71 N ATOM 128 CA ALA A 9 11.663 -0.107 -0.122 1.00 0.66 C ATOM 129 C ALA A 9 12.723 -0.724 0.800 1.00 0.62 C ATOM 130 O ALA A 9 13.678 -1.313 0.334 1.00 0.54 O ATOM 131 CB ALA A 9 11.641 -0.837 -1.472 1.00 0.61 C ATOM 0 H ALA A 9 11.329 1.997 -0.035 1.00 0.71 H new ATOM 0 HA ALA A 9 10.672 -0.194 0.323 1.00 0.66 H new ATOM 0 HB1 ALA A 9 11.369 -1.881 -1.317 1.00 0.61 H new ATOM 0 HB2 ALA A 9 10.910 -0.366 -2.129 1.00 0.61 H new ATOM 0 HB3 ALA A 9 12.628 -0.784 -1.931 1.00 0.61 H new ATOM 137 N PRO A 10 12.568 -0.550 2.100 1.00 0.69 N ATOM 138 CA PRO A 10 13.520 -1.043 3.157 1.00 0.67 C ATOM 139 C PRO A 10 14.145 -2.433 2.896 1.00 0.56 C ATOM 140 O PRO A 10 14.823 -2.990 3.745 1.00 0.56 O ATOM 141 CB PRO A 10 12.681 -1.053 4.448 1.00 0.78 C ATOM 142 CG PRO A 10 11.314 -0.561 4.073 1.00 0.85 C ATOM 143 CD PRO A 10 11.447 0.150 2.730 1.00 0.81 C ATOM 0 HA PRO A 10 14.392 -0.391 3.194 1.00 0.67 H new ATOM 0 HB2 PRO A 10 12.630 -2.057 4.869 1.00 0.78 H new ATOM 0 HB3 PRO A 10 13.129 -0.412 5.207 1.00 0.78 H new ATOM 0 HG2 PRO A 10 10.612 -1.392 4.001 1.00 0.85 H new ATOM 0 HG3 PRO A 10 10.927 0.119 4.832 1.00 0.85 H new ATOM 0 HD2 PRO A 10 10.536 0.069 2.138 1.00 0.81 H new ATOM 0 HD3 PRO A 10 11.653 1.213 2.854 1.00 0.81 H new ATOM 168 N PHE A 12 16.015 -2.758 0.179 1.00 0.36 N ATOM 169 CA PHE A 12 17.292 -2.347 -0.466 1.00 0.35 C ATOM 170 C PHE A 12 18.352 -2.284 0.634 1.00 0.35 C ATOM 171 O PHE A 12 19.485 -2.691 0.460 1.00 0.33 O ATOM 172 CB PHE A 12 17.126 -0.954 -1.095 1.00 0.47 C ATOM 173 CG PHE A 12 17.307 0.094 -0.021 1.00 0.57 C ATOM 174 CD1 PHE A 12 16.347 0.231 0.988 1.00 0.63 C ATOM 175 CD2 PHE A 12 18.450 0.902 -0.012 1.00 0.66 C ATOM 176 CE1 PHE A 12 16.527 1.170 2.003 1.00 0.75 C ATOM 177 CE2 PHE A 12 18.626 1.849 1.003 1.00 0.77 C ATOM 178 CZ PHE A 12 17.664 1.980 2.011 1.00 0.80 C ATOM 0 HA PHE A 12 17.578 -3.052 -1.247 1.00 0.35 H new ATOM 0 HB2 PHE A 12 17.858 -0.810 -1.889 1.00 0.47 H new ATOM 0 HB3 PHE A 12 16.140 -0.861 -1.550 1.00 0.47 H new ATOM 0 HD1 PHE A 12 15.465 -0.392 0.981 1.00 0.63 H new ATOM 0 HD2 PHE A 12 19.195 0.795 -0.787 1.00 0.66 H new ATOM 0 HE1 PHE A 12 15.787 1.271 2.783 1.00 0.75 H new ATOM 0 HE2 PHE A 12 19.504 2.478 1.009 1.00 0.77 H new ATOM 0 HZ PHE A 12 17.801 2.709 2.796 1.00 0.80 H new ATOM 188 N ALA A 13 17.962 -1.782 1.780 1.00 0.44 N ATOM 189 CA ALA A 13 18.895 -1.681 2.928 1.00 0.47 C ATOM 190 C ALA A 13 19.514 -3.054 3.156 1.00 0.33 C ATOM 191 O ALA A 13 20.706 -3.190 3.309 1.00 0.34 O ATOM 192 CB ALA A 13 18.117 -1.250 4.176 1.00 0.61 C ATOM 0 H ALA A 13 17.021 -1.435 1.964 1.00 0.44 H new ATOM 0 HA ALA A 13 19.675 -0.947 2.725 1.00 0.47 H new ATOM 0 HB1 ALA A 13 18.800 -1.175 5.022 1.00 0.61 H new ATOM 0 HB2 ALA A 13 17.652 -0.281 3.998 1.00 0.61 H new ATOM 0 HB3 ALA A 13 17.346 -1.988 4.397 1.00 0.61 H new ATOM 198 N ARG A 14 18.701 -4.079 3.161 1.00 0.27 N ATOM 199 CA ARG A 14 19.236 -5.449 3.359 1.00 0.21 C ATOM 200 C ARG A 14 19.933 -5.910 2.072 1.00 0.17 C ATOM 201 O ARG A 14 20.970 -6.569 2.116 1.00 0.25 O ATOM 202 CB ARG A 14 18.097 -6.413 3.732 1.00 0.34 C ATOM 203 CG ARG A 14 17.243 -5.773 4.821 1.00 0.45 C ATOM 204 CD ARG A 14 16.074 -6.698 5.162 1.00 0.58 C ATOM 205 NE ARG A 14 14.980 -6.504 4.162 1.00 0.63 N ATOM 206 CZ ARG A 14 13.826 -6.060 4.542 1.00 0.75 C ATOM 207 NH1 ARG A 14 12.905 -6.892 4.900 1.00 0.78 N1+ ATOM 208 NH2 ARG A 14 13.593 -4.788 4.563 1.00 0.90 N ATOM 0 H ARG A 14 17.690 -4.021 3.036 1.00 0.27 H new ATOM 0 HA ARG A 14 19.959 -5.445 4.175 1.00 0.21 H new ATOM 0 HB2 ARG A 14 17.487 -6.633 2.856 1.00 0.34 H new ATOM 0 HB3 ARG A 14 18.505 -7.361 4.082 1.00 0.34 H new ATOM 0 HG2 ARG A 14 17.846 -5.589 5.710 1.00 0.45 H new ATOM 0 HG3 ARG A 14 16.869 -4.806 4.484 1.00 0.45 H new ATOM 0 HD2 ARG A 14 16.405 -7.737 5.159 1.00 0.58 H new ATOM 0 HD3 ARG A 14 15.707 -6.483 6.166 1.00 0.58 H new ATOM 0 HE ARG A 14 15.144 -6.722 3.179 1.00 0.63 H new ATOM 0 HH11 ARG A 14 13.089 -7.895 4.882 1.00 0.78 H new ATOM 0 HH12 ARG A 14 11.994 -6.546 5.200 1.00 0.78 H new ATOM 0 HH21 ARG A 14 14.320 -4.132 4.279 1.00 0.90 H new ATOM 0 HH22 ARG A 14 12.682 -4.441 4.863 1.00 0.90 H new ATOM 239 N LEU A 16 21.738 -4.373 0.267 1.00 0.35 N ATOM 240 CA LEU A 16 23.144 -3.894 0.293 1.00 0.48 C ATOM 241 C LEU A 16 23.729 -4.274 1.643 1.00 0.45 C ATOM 242 O LEU A 16 24.912 -4.468 1.783 1.00 0.55 O ATOM 243 CB LEU A 16 23.267 -2.394 0.077 1.00 0.57 C ATOM 244 CG LEU A 16 22.494 -1.623 1.155 1.00 0.54 C ATOM 245 CD1 LEU A 16 23.404 -1.353 2.357 1.00 0.64 C ATOM 246 CD2 LEU A 16 22.016 -0.289 0.577 1.00 0.68 C ATOM 0 HA LEU A 16 23.686 -4.361 -0.529 1.00 0.48 H new ATOM 0 HB2 LEU A 16 24.317 -2.104 0.099 1.00 0.57 H new ATOM 0 HB3 LEU A 16 22.884 -2.131 -0.909 1.00 0.57 H new ATOM 0 HG LEU A 16 21.639 -2.217 1.477 1.00 0.54 H new ATOM 0 HD11 LEU A 16 22.848 -0.805 3.118 1.00 0.64 H new ATOM 0 HD12 LEU A 16 23.750 -2.300 2.771 1.00 0.64 H new ATOM 0 HD13 LEU A 16 24.262 -0.761 2.038 1.00 0.64 H new ATOM 0 HD21 LEU A 16 21.466 0.262 1.340 1.00 0.68 H new ATOM 0 HD22 LEU A 16 22.877 0.297 0.255 1.00 0.68 H new ATOM 0 HD23 LEU A 16 21.364 -0.475 -0.277 1.00 0.68 H new ATOM 258 N ALA A 17 22.895 -4.408 2.640 1.00 0.34 N ATOM 259 CA ALA A 17 23.402 -4.813 3.980 1.00 0.36 C ATOM 260 C ALA A 17 24.340 -5.993 3.772 1.00 0.42 C ATOM 261 O ALA A 17 25.401 -6.066 4.356 1.00 0.50 O ATOM 262 CB ALA A 17 22.239 -5.231 4.884 1.00 0.34 C ATOM 0 H ALA A 17 21.888 -4.255 2.583 1.00 0.34 H new ATOM 0 HA ALA A 17 23.920 -3.982 4.458 1.00 0.36 H new ATOM 0 HB1 ALA A 17 22.624 -5.525 5.860 1.00 0.34 H new ATOM 0 HB2 ALA A 17 21.551 -4.394 5.002 1.00 0.34 H new ATOM 0 HB3 ALA A 17 21.712 -6.073 4.434 1.00 0.34 H new ATOM 268 N ASN A 18 23.969 -6.908 2.909 1.00 0.44 N ATOM 269 CA ASN A 18 24.883 -8.064 2.645 1.00 0.59 C ATOM 270 C ASN A 18 26.102 -7.586 1.823 1.00 0.69 C ATOM 271 O ASN A 18 27.085 -8.287 1.700 1.00 0.82 O ATOM 272 CB ASN A 18 24.140 -9.167 1.882 1.00 0.63 C ATOM 273 CG ASN A 18 23.367 -8.577 0.706 1.00 0.59 C ATOM 274 OD1 ASN A 18 23.453 -7.311 0.453 1.00 0.68 O flip ATOM 275 ND2 ASN A 18 22.676 -9.282 0.007 1.00 0.52 N flip ATOM 0 H ASN A 18 23.093 -6.907 2.386 1.00 0.44 H new ATOM 0 HA ASN A 18 25.225 -8.468 3.598 1.00 0.59 H new ATOM 0 HB2 ASN A 18 24.851 -9.910 1.521 1.00 0.63 H new ATOM 0 HB3 ASN A 18 23.454 -9.683 2.554 1.00 0.63 H new ATOM 0 HD21 ASN A 18 22.605 -10.281 0.202 1.00 0.52 H new ATOM 0 HD22 ASN A 18 22.165 -8.878 -0.778 1.00 0.52 H new ATOM 282 N TYR A 19 26.046 -6.389 1.280 1.00 0.68 N ATOM 283 CA TYR A 19 27.191 -5.840 0.486 1.00 0.82 C ATOM 284 C TYR A 19 26.881 -4.407 0.030 1.00 0.82 C ATOM 285 O TYR A 19 27.604 -3.484 0.339 1.00 0.89 O ATOM 286 CB TYR A 19 27.473 -6.741 -0.731 1.00 0.95 C ATOM 287 CG TYR A 19 26.455 -6.481 -1.817 1.00 0.90 C ATOM 288 CD1 TYR A 19 26.707 -5.512 -2.799 1.00 1.00 C ATOM 289 CD2 TYR A 19 25.250 -7.189 -1.828 1.00 0.79 C ATOM 290 CE1 TYR A 19 25.750 -5.254 -3.788 1.00 1.00 C ATOM 291 CE2 TYR A 19 24.297 -6.933 -2.820 1.00 0.78 C ATOM 292 CZ TYR A 19 24.546 -5.965 -3.797 1.00 0.88 C ATOM 293 OH TYR A 19 23.602 -5.710 -4.769 1.00 0.91 O ATOM 0 H TYR A 19 25.244 -5.763 1.356 1.00 0.68 H new ATOM 0 HA TYR A 19 28.079 -5.819 1.117 1.00 0.82 H new ATOM 0 HB2 TYR A 19 28.477 -6.550 -1.110 1.00 0.95 H new ATOM 0 HB3 TYR A 19 27.439 -7.789 -0.433 1.00 0.95 H new ATOM 0 HD1 TYR A 19 27.638 -4.965 -2.792 1.00 1.00 H new ATOM 0 HD2 TYR A 19 25.054 -7.934 -1.071 1.00 0.79 H new ATOM 0 HE1 TYR A 19 25.942 -4.506 -4.543 1.00 1.00 H new ATOM 0 HE2 TYR A 19 23.368 -7.484 -2.831 1.00 0.78 H new ATOM 0 HH TYR A 19 22.825 -6.291 -4.631 1.00 0.91 H new