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+ -122:sc= -2.32 (180deg=-3.58!) USER MOD Single : A 18 ASN :FLIP amide:sc= -1.65 F(o=-10!,f=-1.7) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 59 N LEU A 5 10.249 6.389 0.877 1.00 0.24 N ATOM 60 CA LEU A 5 10.266 4.912 1.059 1.00 0.45 C ATOM 61 C LEU A 5 9.849 4.238 -0.253 1.00 0.61 C ATOM 62 O LEU A 5 10.426 3.241 -0.651 1.00 0.88 O ATOM 63 CB LEU A 5 9.312 4.516 2.191 1.00 0.55 C ATOM 64 CG LEU A 5 9.872 5.007 3.531 1.00 0.52 C ATOM 65 CD1 LEU A 5 8.773 4.963 4.593 1.00 0.72 C ATOM 66 CD2 LEU A 5 11.027 4.103 3.968 1.00 0.74 C ATOM 0 HA LEU A 5 11.271 4.585 1.325 1.00 0.45 H new ATOM 0 HB2 LEU A 5 8.326 4.948 2.017 1.00 0.55 H new ATOM 0 HB3 LEU A 5 9.187 3.433 2.213 1.00 0.55 H new ATOM 0 HG LEU A 5 10.231 6.030 3.416 1.00 0.52 H new ATOM 0 HD11 LEU A 5 9.173 5.312 5.545 1.00 0.72 H new ATOM 0 HD12 LEU A 5 7.947 5.606 4.289 1.00 0.72 H new ATOM 0 HD13 LEU A 5 8.415 3.940 4.704 1.00 0.72 H new ATOM 0 HD21 LEU A 5 11.423 4.454 4.921 1.00 0.74 H new ATOM 0 HD22 LEU A 5 10.667 3.080 4.080 1.00 0.74 H new ATOM 0 HD23 LEU A 5 11.815 4.130 3.215 1.00 0.74 H new ATOM 78 N ALA A 6 8.864 4.779 -0.938 1.00 0.51 N ATOM 79 CA ALA A 6 8.429 4.169 -2.235 1.00 0.72 C ATOM 80 C ALA A 6 9.653 3.981 -3.138 1.00 0.81 C ATOM 81 O ALA A 6 9.812 2.962 -3.780 1.00 1.10 O ATOM 82 CB ALA A 6 7.416 5.090 -2.928 1.00 0.65 C ATOM 0 H ALA A 6 8.347 5.611 -0.655 1.00 0.51 H new ATOM 0 HA ALA A 6 7.961 3.203 -2.044 1.00 0.72 H new ATOM 0 HB1 ALA A 6 7.103 4.642 -3.871 1.00 0.65 H new ATOM 0 HB2 ALA A 6 6.547 5.225 -2.284 1.00 0.65 H new ATOM 0 HB3 ALA A 6 7.878 6.058 -3.122 1.00 0.65 H new ATOM 105 N LYS A 8 12.522 3.676 -2.045 1.00 0.76 N ATOM 106 CA LYS A 8 13.536 3.059 -1.150 1.00 0.77 C ATOM 107 C LYS A 8 13.229 1.586 -0.958 1.00 0.69 C ATOM 108 O LYS A 8 14.046 0.738 -1.243 1.00 0.64 O ATOM 109 CB LYS A 8 13.505 3.734 0.213 1.00 0.88 C ATOM 110 CG LYS A 8 14.679 3.209 1.032 1.00 0.86 C ATOM 111 CD LYS A 8 15.837 4.213 0.974 1.00 0.98 C ATOM 112 CE LYS A 8 16.431 4.276 -0.439 1.00 1.01 C ATOM 113 NZ LYS A 8 15.681 5.281 -1.254 1.00 1.41 N1+ ATOM 0 HA LYS A 8 14.518 3.181 -1.606 1.00 0.77 H new ATOM 0 HB2 LYS A 8 13.572 4.816 0.103 1.00 0.88 H new ATOM 0 HB3 LYS A 8 12.563 3.523 0.720 1.00 0.88 H new ATOM 0 HG2 LYS A 8 14.372 3.052 2.066 1.00 0.86 H new ATOM 0 HG3 LYS A 8 15.002 2.243 0.645 1.00 0.86 H new ATOM 0 HD2 LYS A 8 15.483 5.201 1.269 1.00 0.98 H new ATOM 0 HD3 LYS A 8 16.610 3.925 1.686 1.00 0.98 H new ATOM 0 HE2 LYS A 8 17.486 4.547 -0.389 1.00 1.01 H new ATOM 0 HE3 LYS A 8 16.376 3.295 -0.912 1.00 1.01 H new ATOM 0 HZ1 LYS A 8 15.287 4.819 -2.098 1.00 1.41 H new ATOM 0 HZ2 LYS A 8 14.908 5.682 -0.685 1.00 1.41 H new ATOM 0 HZ3 LYS A 8 16.326 6.042 -1.546 1.00 1.41 H new ATOM 127 N ALA A 9 12.070 1.282 -0.444 1.00 0.71 N ATOM 128 CA ALA A 9 11.723 -0.143 -0.193 1.00 0.66 C ATOM 129 C ALA A 9 12.800 -0.720 0.734 1.00 0.62 C ATOM 130 O ALA A 9 13.756 -1.313 0.274 1.00 0.54 O ATOM 131 CB ALA A 9 11.697 -0.912 -1.521 1.00 0.61 C ATOM 0 H ALA A 9 11.350 1.957 -0.188 1.00 0.71 H new ATOM 0 HA ALA A 9 10.739 -0.229 0.267 1.00 0.66 H new ATOM 0 HB1 ALA A 9 11.443 -1.955 -1.333 1.00 0.61 H new ATOM 0 HB2 ALA A 9 10.952 -0.470 -2.183 1.00 0.61 H new ATOM 0 HB3 ALA A 9 12.678 -0.857 -1.992 1.00 0.61 H new ATOM 137 N PRO A 10 12.661 -0.511 2.031 1.00 0.69 N ATOM 138 CA PRO A 10 13.637 -0.968 3.081 1.00 0.67 C ATOM 139 C PRO A 10 14.256 -2.364 2.847 1.00 0.56 C ATOM 140 O PRO A 10 14.977 -2.876 3.685 1.00 0.56 O ATOM 141 CB PRO A 10 12.826 -0.943 4.390 1.00 0.78 C ATOM 142 CG PRO A 10 11.448 -0.467 4.033 1.00 0.85 C ATOM 143 CD PRO A 10 11.541 0.194 2.660 1.00 0.81 C ATOM 0 HA PRO A 10 14.508 -0.312 3.080 1.00 0.67 H new ATOM 0 HB2 PRO A 10 12.788 -1.935 4.841 1.00 0.78 H new ATOM 0 HB3 PRO A 10 13.289 -0.278 5.119 1.00 0.78 H new ATOM 0 HG2 PRO A 10 10.746 -1.301 4.012 1.00 0.85 H new ATOM 0 HG3 PRO A 10 11.080 0.240 4.777 1.00 0.85 H new ATOM 0 HD2 PRO A 10 10.619 0.075 2.091 1.00 0.81 H new ATOM 0 HD3 PRO A 10 11.731 1.264 2.739 1.00 0.81 H new ATOM 168 N PHE A 12 16.057 -2.784 0.105 1.00 0.36 N ATOM 169 CA PHE A 12 17.333 -2.400 -0.557 1.00 0.35 C ATOM 170 C PHE A 12 18.396 -2.304 0.540 1.00 0.35 C ATOM 171 O PHE A 12 19.525 -2.727 0.381 1.00 0.33 O ATOM 172 CB PHE A 12 17.171 -1.030 -1.239 1.00 0.47 C ATOM 173 CG PHE A 12 17.384 0.059 -0.212 1.00 0.57 C ATOM 174 CD1 PHE A 12 16.448 0.243 0.810 1.00 0.63 C ATOM 175 CD2 PHE A 12 18.533 0.858 -0.261 1.00 0.66 C ATOM 176 CE1 PHE A 12 16.656 1.220 1.781 1.00 0.75 C ATOM 177 CE2 PHE A 12 18.738 1.843 0.711 1.00 0.77 C ATOM 178 CZ PHE A 12 17.798 2.021 1.734 1.00 0.80 C ATOM 0 HA PHE A 12 17.616 -3.132 -1.314 1.00 0.35 H new ATOM 0 HB2 PHE A 12 17.890 -0.927 -2.052 1.00 0.47 H new ATOM 0 HB3 PHE A 12 16.178 -0.944 -1.679 1.00 0.47 H new ATOM 0 HD1 PHE A 12 15.562 -0.373 0.847 1.00 0.63 H new ATOM 0 HD2 PHE A 12 19.259 0.714 -1.047 1.00 0.66 H new ATOM 0 HE1 PHE A 12 15.933 1.358 2.571 1.00 0.75 H new ATOM 0 HE2 PHE A 12 19.620 2.465 0.673 1.00 0.77 H new ATOM 0 HZ PHE A 12 17.957 2.779 2.487 1.00 0.80 H new ATOM 188 N ALA A 13 18.009 -1.757 1.668 1.00 0.44 N ATOM 189 CA ALA A 13 18.943 -1.623 2.813 1.00 0.47 C ATOM 190 C ALA A 13 19.539 -2.994 3.105 1.00 0.33 C ATOM 191 O ALA A 13 20.724 -3.135 3.311 1.00 0.34 O ATOM 192 CB ALA A 13 18.174 -1.121 4.038 1.00 0.61 C ATOM 0 H ALA A 13 17.071 -1.395 1.839 1.00 0.44 H new ATOM 0 HA ALA A 13 19.736 -0.913 2.577 1.00 0.47 H new ATOM 0 HB1 ALA A 13 18.858 -1.022 4.881 1.00 0.61 H new ATOM 0 HB2 ALA A 13 17.728 -0.151 3.816 1.00 0.61 H new ATOM 0 HB3 ALA A 13 17.388 -1.832 4.291 1.00 0.61 H new ATOM 198 N ARG A 14 18.719 -4.013 3.105 1.00 0.27 N ATOM 199 CA ARG A 14 19.238 -5.380 3.362 1.00 0.21 C ATOM 200 C ARG A 14 19.941 -5.890 2.096 1.00 0.17 C ATOM 201 O ARG A 14 20.969 -6.561 2.167 1.00 0.25 O ATOM 202 CB ARG A 14 18.091 -6.324 3.762 1.00 0.34 C ATOM 203 CG ARG A 14 17.203 -5.622 4.786 1.00 0.45 C ATOM 204 CD ARG A 14 16.028 -6.533 5.155 1.00 0.58 C ATOM 205 NE ARG A 14 14.788 -5.713 5.306 1.00 0.63 N ATOM 206 CZ ARG A 14 14.718 -4.790 6.211 1.00 0.75 C ATOM 207 NH1 ARG A 14 14.554 -5.114 7.450 1.00 0.78 N1+ ATOM 208 NH2 ARG A 14 14.807 -3.546 5.872 1.00 0.90 N ATOM 0 H ARG A 14 17.715 -3.953 2.938 1.00 0.27 H new ATOM 0 HA ARG A 14 19.950 -5.352 4.187 1.00 0.21 H new ATOM 0 HB2 ARG A 14 17.507 -6.600 2.884 1.00 0.34 H new ATOM 0 HB3 ARG A 14 18.492 -7.247 4.181 1.00 0.34 H new ATOM 0 HG2 ARG A 14 17.781 -5.378 5.677 1.00 0.45 H new ATOM 0 HG3 ARG A 14 16.833 -4.681 4.378 1.00 0.45 H new ATOM 0 HD2 ARG A 14 15.885 -7.289 4.383 1.00 0.58 H new ATOM 0 HD3 ARG A 14 16.242 -7.062 6.084 1.00 0.58 H new ATOM 0 HE ARG A 14 13.991 -5.882 4.692 1.00 0.63 H new ATOM 0 HH11 ARG A 14 14.480 -6.096 7.715 1.00 0.78 H new ATOM 0 HH12 ARG A 14 14.499 -4.388 8.164 1.00 0.78 H new ATOM 0 HH21 ARG A 14 14.932 -3.292 4.892 1.00 0.90 H new ATOM 0 HH22 ARG A 14 14.752 -2.818 6.584 1.00 0.90 H new ATOM 239 N LEU A 16 21.768 -4.420 0.273 1.00 0.35 N ATOM 240 CA LEU A 16 23.175 -3.951 0.307 1.00 0.48 C ATOM 241 C LEU A 16 23.742 -4.313 1.671 1.00 0.45 C ATOM 242 O LEU A 16 24.923 -4.513 1.826 1.00 0.55 O ATOM 243 CB LEU A 16 23.301 -2.455 0.072 1.00 0.57 C ATOM 244 CG LEU A 16 22.500 -1.670 1.120 1.00 0.54 C ATOM 245 CD1 LEU A 16 23.362 -1.424 2.361 1.00 0.64 C ATOM 246 CD2 LEU A 16 22.075 -0.324 0.531 1.00 0.68 C ATOM 0 HA LEU A 16 23.727 -4.433 -0.499 1.00 0.48 H new ATOM 0 HB2 LEU A 16 24.350 -2.162 0.115 1.00 0.57 H new ATOM 0 HB3 LEU A 16 22.942 -2.208 -0.927 1.00 0.57 H new ATOM 0 HG LEU A 16 21.619 -2.248 1.401 1.00 0.54 H new ATOM 0 HD11 LEU A 16 22.786 -0.866 3.099 1.00 0.64 H new ATOM 0 HD12 LEU A 16 23.669 -2.380 2.786 1.00 0.64 H new ATOM 0 HD13 LEU A 16 24.246 -0.851 2.082 1.00 0.64 H new ATOM 0 HD21 LEU A 16 21.506 0.235 1.274 1.00 0.68 H new ATOM 0 HD22 LEU A 16 22.960 0.245 0.248 1.00 0.68 H new ATOM 0 HD23 LEU A 16 21.455 -0.492 -0.350 1.00 0.68 H new ATOM 258 N ALA A 17 22.896 -4.428 2.660 1.00 0.34 N ATOM 259 CA ALA A 17 23.386 -4.816 4.012 1.00 0.36 C ATOM 260 C ALA A 17 24.316 -6.008 3.832 1.00 0.42 C ATOM 261 O ALA A 17 25.371 -6.082 4.429 1.00 0.50 O ATOM 262 CB ALA A 17 22.211 -5.207 4.911 1.00 0.34 C ATOM 0 H ALA A 17 21.891 -4.270 2.589 1.00 0.34 H new ATOM 0 HA ALA A 17 23.907 -3.982 4.482 1.00 0.36 H new ATOM 0 HB1 ALA A 17 22.584 -5.488 5.896 1.00 0.34 H new ATOM 0 HB2 ALA A 17 21.530 -4.361 5.009 1.00 0.34 H new ATOM 0 HB3 ALA A 17 21.680 -6.051 4.470 1.00 0.34 H new ATOM 268 N ASN A 18 23.949 -6.935 2.980 1.00 0.44 N ATOM 269 CA ASN A 18 24.858 -8.102 2.745 1.00 0.59 C ATOM 270 C ASN A 18 26.081 -7.650 1.917 1.00 0.69 C ATOM 271 O ASN A 18 27.059 -8.362 1.807 1.00 0.82 O ATOM 272 CB ASN A 18 24.110 -9.219 2.006 1.00 0.63 C ATOM 273 CG ASN A 18 23.344 -8.654 0.815 1.00 0.59 C ATOM 274 OD1 ASN A 18 23.435 -7.395 0.534 1.00 0.68 O flip ATOM 275 ND2 ASN A 18 22.655 -9.373 0.127 1.00 0.52 N flip ATOM 0 H ASN A 18 23.079 -6.937 2.447 1.00 0.44 H new ATOM 0 HA ASN A 18 25.196 -8.486 3.707 1.00 0.59 H new ATOM 0 HB2 ASN A 18 24.818 -9.974 1.665 1.00 0.63 H new ATOM 0 HB3 ASN A 18 23.419 -9.715 2.688 1.00 0.63 H new ATOM 0 HD21 ASN A 18 22.580 -10.367 0.344 1.00 0.52 H new ATOM 0 HD22 ASN A 18 22.150 -8.985 -0.670 1.00 0.52 H new ATOM 282 N TYR A 19 26.035 -6.461 1.354 1.00 0.68 N ATOM 283 CA TYR A 19 27.185 -5.935 0.555 1.00 0.82 C ATOM 284 C TYR A 19 26.885 -4.510 0.069 1.00 0.82 C ATOM 285 O TYR A 19 27.613 -3.585 0.364 1.00 0.89 O ATOM 286 CB TYR A 19 27.463 -6.858 -0.645 1.00 0.95 C ATOM 287 CG TYR A 19 26.422 -6.644 -1.719 1.00 0.90 C ATOM 288 CD1 TYR A 19 26.629 -5.678 -2.713 1.00 1.00 C ATOM 289 CD2 TYR A 19 25.242 -7.396 -1.711 1.00 0.79 C ATOM 290 CE1 TYR A 19 25.656 -5.466 -3.696 1.00 1.00 C ATOM 291 CE2 TYR A 19 24.272 -7.184 -2.697 1.00 0.78 C ATOM 292 CZ TYR A 19 24.479 -6.219 -3.687 1.00 0.88 C ATOM 293 OH TYR A 19 23.520 -6.010 -4.654 1.00 0.91 O ATOM 0 H TYR A 19 25.238 -5.828 1.417 1.00 0.68 H new ATOM 0 HA TYR A 19 28.070 -5.909 1.190 1.00 0.82 H new ATOM 0 HB2 TYR A 19 28.456 -6.657 -1.046 1.00 0.95 H new ATOM 0 HB3 TYR A 19 27.455 -7.899 -0.322 1.00 0.95 H new ATOM 0 HD1 TYR A 19 27.540 -5.097 -2.720 1.00 1.00 H new ATOM 0 HD2 TYR A 19 25.080 -8.139 -0.944 1.00 0.79 H new ATOM 0 HE1 TYR A 19 25.815 -4.721 -4.461 1.00 1.00 H new ATOM 0 HE2 TYR A 19 23.363 -7.766 -2.693 1.00 0.78 H new ATOM 0 HH TYR A 19 22.765 -6.617 -4.503 1.00 0.91 H new