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+ -176:sc= 0.00462 (180deg=0.00354) USER MOD Single : A 18 ASN :FLIP amide:sc= -1.99! C(o=-11!,f=-2!) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 59 N LEU A 5 9.999 6.599 0.780 1.00 0.24 N ATOM 60 CA LEU A 5 10.186 5.164 1.116 1.00 0.45 C ATOM 61 C LEU A 5 9.897 4.350 -0.147 1.00 0.61 C ATOM 62 O LEU A 5 10.603 3.407 -0.468 1.00 0.88 O ATOM 63 CB LEU A 5 9.210 4.750 2.227 1.00 0.55 C ATOM 64 CG LEU A 5 9.786 5.128 3.594 1.00 0.52 C ATOM 65 CD1 LEU A 5 8.701 4.976 4.661 1.00 0.72 C ATOM 66 CD2 LEU A 5 10.958 4.202 3.934 1.00 0.74 C ATOM 0 HA LEU A 5 11.203 4.988 1.467 1.00 0.45 H new ATOM 0 HB2 LEU A 5 8.248 5.241 2.080 1.00 0.55 H new ATOM 0 HB3 LEU A 5 9.030 3.676 2.183 1.00 0.55 H new ATOM 0 HG LEU A 5 10.134 6.160 3.565 1.00 0.52 H new ATOM 0 HD11 LEU A 5 9.109 5.245 5.635 1.00 0.72 H new ATOM 0 HD12 LEU A 5 7.864 5.633 4.425 1.00 0.72 H new ATOM 0 HD13 LEU A 5 8.356 3.942 4.685 1.00 0.72 H new ATOM 0 HD21 LEU A 5 11.366 4.474 4.908 1.00 0.74 H new ATOM 0 HD22 LEU A 5 10.610 3.170 3.962 1.00 0.74 H new ATOM 0 HD23 LEU A 5 11.734 4.303 3.175 1.00 0.74 H new ATOM 78 N ALA A 6 8.867 4.720 -0.879 1.00 0.51 N ATOM 79 CA ALA A 6 8.537 3.981 -2.135 1.00 0.72 C ATOM 80 C ALA A 6 9.750 4.024 -3.073 1.00 0.81 C ATOM 81 O ALA A 6 10.113 3.037 -3.679 1.00 1.10 O ATOM 82 CB ALA A 6 7.331 4.637 -2.817 1.00 0.65 C ATOM 0 H ALA A 6 8.246 5.499 -0.658 1.00 0.51 H new ATOM 0 HA ALA A 6 8.292 2.945 -1.900 1.00 0.72 H new ATOM 0 HB1 ALA A 6 7.092 4.096 -3.733 1.00 0.65 H new ATOM 0 HB2 ALA A 6 6.473 4.609 -2.145 1.00 0.65 H new ATOM 0 HB3 ALA A 6 7.569 5.673 -3.059 1.00 0.65 H new ATOM 105 N LYS A 8 12.535 4.024 -2.190 1.00 0.76 N ATOM 106 CA LYS A 8 13.633 3.408 -1.389 1.00 0.77 C ATOM 107 C LYS A 8 13.382 1.917 -1.213 1.00 0.69 C ATOM 108 O LYS A 8 14.221 1.105 -1.545 1.00 0.64 O ATOM 109 CB LYS A 8 13.688 4.063 -0.010 1.00 0.88 C ATOM 110 CG LYS A 8 14.855 3.458 0.769 1.00 0.86 C ATOM 111 CD LYS A 8 16.089 4.356 0.621 1.00 0.98 C ATOM 112 CE LYS A 8 16.549 4.379 -0.838 1.00 1.01 C ATOM 113 NZ LYS A 8 17.927 4.947 -0.912 1.00 1.41 N1+ ATOM 0 HA LYS A 8 14.576 3.558 -1.914 1.00 0.77 H new ATOM 0 HB2 LYS A 8 13.816 5.141 -0.108 1.00 0.88 H new ATOM 0 HB3 LYS A 8 12.752 3.901 0.524 1.00 0.88 H new ATOM 0 HG2 LYS A 8 14.590 3.357 1.821 1.00 0.86 H new ATOM 0 HG3 LYS A 8 15.074 2.457 0.398 1.00 0.86 H new ATOM 0 HD2 LYS A 8 15.854 5.367 0.953 1.00 0.98 H new ATOM 0 HD3 LYS A 8 16.894 3.990 1.259 1.00 0.98 H new ATOM 0 HE2 LYS A 8 16.536 3.370 -1.251 1.00 1.01 H new ATOM 0 HE3 LYS A 8 15.864 4.978 -1.438 1.00 1.01 H new ATOM 0 HZ1 LYS A 8 18.216 5.027 -1.908 1.00 1.41 H new ATOM 0 HZ2 LYS A 8 17.938 5.889 -0.471 1.00 1.41 H new ATOM 0 HZ3 LYS A 8 18.588 4.321 -0.409 1.00 1.41 H new ATOM 127 N ALA A 9 12.256 1.555 -0.664 1.00 0.71 N ATOM 128 CA ALA A 9 11.973 0.111 -0.433 1.00 0.66 C ATOM 129 C ALA A 9 13.095 -0.447 0.452 1.00 0.62 C ATOM 130 O ALA A 9 14.070 -0.982 -0.043 1.00 0.54 O ATOM 131 CB ALA A 9 11.936 -0.633 -1.774 1.00 0.61 C ATOM 0 H ALA A 9 11.520 2.196 -0.366 1.00 0.71 H new ATOM 0 HA ALA A 9 11.007 -0.019 0.054 1.00 0.66 H new ATOM 0 HB1 ALA A 9 11.729 -1.689 -1.599 1.00 0.61 H new ATOM 0 HB2 ALA A 9 11.154 -0.209 -2.404 1.00 0.61 H new ATOM 0 HB3 ALA A 9 12.899 -0.531 -2.274 1.00 0.61 H new ATOM 137 N PRO A 10 12.969 -0.298 1.756 1.00 0.69 N ATOM 138 CA PRO A 10 13.990 -0.754 2.751 1.00 0.67 C ATOM 139 C PRO A 10 14.662 -2.083 2.380 1.00 0.56 C ATOM 140 O PRO A 10 15.668 -2.458 2.955 1.00 0.56 O ATOM 141 CB PRO A 10 13.202 -0.874 4.068 1.00 0.78 C ATOM 142 CG PRO A 10 11.791 -0.466 3.755 1.00 0.85 C ATOM 143 CD PRO A 10 11.837 0.317 2.447 1.00 0.81 C ATOM 0 HA PRO A 10 14.821 -0.051 2.807 1.00 0.67 H new ATOM 0 HB2 PRO A 10 13.236 -1.894 4.450 1.00 0.78 H new ATOM 0 HB3 PRO A 10 13.631 -0.232 4.837 1.00 0.78 H new ATOM 0 HG2 PRO A 10 11.148 -1.341 3.659 1.00 0.85 H new ATOM 0 HG3 PRO A 10 11.379 0.146 4.557 1.00 0.85 H new ATOM 0 HD2 PRO A 10 10.911 0.217 1.880 1.00 0.81 H new ATOM 0 HD3 PRO A 10 11.994 1.382 2.616 1.00 0.81 H new ATOM 168 N PHE A 12 16.300 -2.441 -0.131 1.00 0.36 N ATOM 169 CA PHE A 12 17.623 -2.041 -0.687 1.00 0.35 C ATOM 170 C PHE A 12 18.624 -2.024 0.473 1.00 0.35 C ATOM 171 O PHE A 12 19.738 -2.510 0.371 1.00 0.33 O ATOM 172 CB PHE A 12 17.521 -0.638 -1.306 1.00 0.47 C ATOM 173 CG PHE A 12 17.687 0.394 -0.216 1.00 0.57 C ATOM 174 CD1 PHE A 12 18.896 1.084 -0.076 1.00 0.63 C ATOM 175 CD2 PHE A 12 16.637 0.635 0.672 1.00 0.66 C ATOM 176 CE1 PHE A 12 19.048 2.018 0.956 1.00 0.75 C ATOM 177 CE2 PHE A 12 16.789 1.563 1.699 1.00 0.77 C ATOM 178 CZ PHE A 12 17.991 2.254 1.843 1.00 0.80 C ATOM 0 HA PHE A 12 17.943 -2.738 -1.461 1.00 0.35 H new ATOM 0 HB2 PHE A 12 18.288 -0.506 -2.069 1.00 0.47 H new ATOM 0 HB3 PHE A 12 16.557 -0.513 -1.799 1.00 0.47 H new ATOM 0 HD1 PHE A 12 19.709 0.897 -0.762 1.00 0.63 H new ATOM 0 HD2 PHE A 12 15.705 0.101 0.562 1.00 0.66 H new ATOM 0 HE1 PHE A 12 19.978 2.555 1.067 1.00 0.75 H new ATOM 0 HE2 PHE A 12 15.975 1.747 2.384 1.00 0.77 H new ATOM 0 HZ PHE A 12 18.107 2.973 2.641 1.00 0.80 H new ATOM 188 N ALA A 13 18.207 -1.473 1.589 1.00 0.44 N ATOM 189 CA ALA A 13 19.085 -1.408 2.785 1.00 0.47 C ATOM 190 C ALA A 13 19.613 -2.810 3.077 1.00 0.33 C ATOM 191 O ALA A 13 20.799 -3.026 3.185 1.00 0.34 O ATOM 192 CB ALA A 13 18.276 -0.897 3.985 1.00 0.61 C ATOM 0 H ALA A 13 17.282 -1.062 1.716 1.00 0.44 H new ATOM 0 HA ALA A 13 19.918 -0.729 2.604 1.00 0.47 H new ATOM 0 HB1 ALA A 13 18.919 -0.849 4.864 1.00 0.61 H new ATOM 0 HB2 ALA A 13 17.887 0.097 3.765 1.00 0.61 H new ATOM 0 HB3 ALA A 13 17.446 -1.576 4.180 1.00 0.61 H new ATOM 198 N ARG A 14 18.735 -3.770 3.198 1.00 0.27 N ATOM 199 CA ARG A 14 19.188 -5.158 3.476 1.00 0.21 C ATOM 200 C ARG A 14 19.845 -5.757 2.224 1.00 0.17 C ATOM 201 O ARG A 14 20.804 -6.516 2.320 1.00 0.25 O ATOM 202 CB ARG A 14 17.994 -6.016 3.915 1.00 0.34 C ATOM 203 CG ARG A 14 17.251 -5.289 5.030 1.00 0.45 C ATOM 204 CD ARG A 14 16.086 -6.152 5.518 1.00 0.58 C ATOM 205 NE ARG A 14 16.620 -7.428 6.081 1.00 0.63 N ATOM 206 CZ ARG A 14 15.823 -8.267 6.658 1.00 0.75 C ATOM 207 NH1 ARG A 14 15.656 -8.218 7.937 1.00 0.78 N1+ ATOM 208 NH2 ARG A 14 15.198 -9.152 5.955 1.00 0.90 N ATOM 0 H ARG A 14 17.725 -3.650 3.116 1.00 0.27 H new ATOM 0 HA ARG A 14 19.924 -5.141 4.280 1.00 0.21 H new ATOM 0 HB2 ARG A 14 17.327 -6.195 3.071 1.00 0.34 H new ATOM 0 HB3 ARG A 14 18.337 -6.990 4.263 1.00 0.34 H new ATOM 0 HG2 ARG A 14 17.930 -5.077 5.856 1.00 0.45 H new ATOM 0 HG3 ARG A 14 16.880 -4.330 4.668 1.00 0.45 H new ATOM 0 HD2 ARG A 14 15.515 -5.617 6.277 1.00 0.58 H new ATOM 0 HD3 ARG A 14 15.404 -6.362 4.694 1.00 0.58 H new ATOM 0 HE ARG A 14 17.616 -7.638 6.010 1.00 0.63 H new ATOM 0 HH11 ARG A 14 16.152 -7.519 8.490 1.00 0.78 H new ATOM 0 HH12 ARG A 14 15.028 -8.878 8.395 1.00 0.78 H new ATOM 0 HH21 ARG A 14 15.333 -9.189 4.945 1.00 0.90 H new ATOM 0 HH22 ARG A 14 14.569 -9.814 6.410 1.00 0.90 H new ATOM 239 N LEU A 16 21.804 -4.516 0.327 1.00 0.35 N ATOM 240 CA LEU A 16 23.253 -4.188 0.342 1.00 0.48 C ATOM 241 C LEU A 16 23.781 -4.503 1.733 1.00 0.45 C ATOM 242 O LEU A 16 24.937 -4.809 1.912 1.00 0.55 O ATOM 243 CB LEU A 16 23.531 -2.736 -0.001 1.00 0.57 C ATOM 244 CG LEU A 16 22.797 -1.804 0.970 1.00 0.54 C ATOM 245 CD1 LEU A 16 23.761 -1.327 2.059 1.00 0.64 C ATOM 246 CD2 LEU A 16 22.262 -0.593 0.205 1.00 0.68 C ATOM 0 HA LEU A 16 23.754 -4.783 -0.422 1.00 0.48 H new ATOM 0 HB2 LEU A 16 24.603 -2.545 0.043 1.00 0.57 H new ATOM 0 HB3 LEU A 16 23.212 -2.530 -1.023 1.00 0.57 H new ATOM 0 HG LEU A 16 21.970 -2.344 1.430 1.00 0.54 H new ATOM 0 HD11 LEU A 16 23.235 -0.665 2.746 1.00 0.64 H new ATOM 0 HD12 LEU A 16 24.146 -2.187 2.607 1.00 0.64 H new ATOM 0 HD13 LEU A 16 24.590 -0.789 1.600 1.00 0.64 H new ATOM 0 HD21 LEU A 16 21.740 0.071 0.894 1.00 0.68 H new ATOM 0 HD22 LEU A 16 23.092 -0.058 -0.255 1.00 0.68 H new ATOM 0 HD23 LEU A 16 21.572 -0.928 -0.570 1.00 0.68 H new ATOM 258 N ALA A 17 22.928 -4.459 2.723 1.00 0.34 N ATOM 259 CA ALA A 17 23.378 -4.795 4.104 1.00 0.36 C ATOM 260 C ALA A 17 24.166 -6.095 4.022 1.00 0.42 C ATOM 261 O ALA A 17 25.193 -6.249 4.648 1.00 0.50 O ATOM 262 CB ALA A 17 22.172 -4.981 5.030 1.00 0.34 C ATOM 0 H ALA A 17 21.944 -4.206 2.635 1.00 0.34 H new ATOM 0 HA ALA A 17 23.992 -3.990 4.507 1.00 0.36 H new ATOM 0 HB1 ALA A 17 22.519 -5.226 6.034 1.00 0.34 H new ATOM 0 HB2 ALA A 17 21.592 -4.059 5.061 1.00 0.34 H new ATOM 0 HB3 ALA A 17 21.546 -5.791 4.655 1.00 0.34 H new ATOM 268 N ASN A 18 23.709 -7.029 3.222 1.00 0.44 N ATOM 269 CA ASN A 18 24.478 -8.302 3.084 1.00 0.59 C ATOM 270 C ASN A 18 25.747 -8.048 2.237 1.00 0.69 C ATOM 271 O ASN A 18 26.637 -8.871 2.186 1.00 0.82 O ATOM 272 CB ASN A 18 23.614 -9.380 2.418 1.00 0.63 C ATOM 273 CG ASN A 18 22.914 -8.816 1.186 1.00 0.59 C ATOM 274 OD1 ASN A 18 23.151 -7.600 0.816 1.00 0.68 O flip ATOM 275 ND2 ASN A 18 22.140 -9.496 0.549 1.00 0.52 N flip ATOM 0 H ASN A 18 22.854 -6.966 2.670 1.00 0.44 H new ATOM 0 HA ASN A 18 24.765 -8.652 4.076 1.00 0.59 H new ATOM 0 HB2 ASN A 18 24.236 -10.229 2.134 1.00 0.63 H new ATOM 0 HB3 ASN A 18 22.874 -9.751 3.127 1.00 0.63 H new ATOM 0 HD21 ASN A 18 21.949 -10.456 0.836 1.00 0.52 H new ATOM 0 HD22 ASN A 18 21.679 -9.109 -0.274 1.00 0.52 H new ATOM 282 N TYR A 19 25.835 -6.902 1.595 1.00 0.68 N ATOM 283 CA TYR A 19 27.039 -6.558 0.771 1.00 0.82 C ATOM 284 C TYR A 19 26.893 -5.150 0.179 1.00 0.82 C ATOM 285 O TYR A 19 27.708 -4.284 0.418 1.00 0.89 O ATOM 286 CB TYR A 19 27.230 -7.588 -0.358 1.00 0.95 C ATOM 287 CG TYR A 19 26.213 -7.360 -1.452 1.00 0.90 C ATOM 288 CD1 TYR A 19 24.948 -7.948 -1.366 1.00 1.00 C ATOM 289 CD2 TYR A 19 26.527 -6.538 -2.544 1.00 0.79 C ATOM 290 CE1 TYR A 19 23.997 -7.718 -2.366 1.00 1.00 C ATOM 291 CE2 TYR A 19 25.576 -6.310 -3.546 1.00 0.78 C ATOM 292 CZ TYR A 19 24.310 -6.900 -3.456 1.00 0.88 C ATOM 293 OH TYR A 19 23.370 -6.674 -4.439 1.00 0.91 O ATOM 0 H TYR A 19 25.112 -6.182 1.609 1.00 0.68 H new ATOM 0 HA TYR A 19 27.917 -6.580 1.416 1.00 0.82 H new ATOM 0 HB2 TYR A 19 28.238 -7.508 -0.766 1.00 0.95 H new ATOM 0 HB3 TYR A 19 27.126 -8.598 0.040 1.00 0.95 H new ATOM 0 HD1 TYR A 19 24.704 -8.581 -0.526 1.00 1.00 H new ATOM 0 HD2 TYR A 19 27.503 -6.081 -2.612 1.00 0.79 H new ATOM 0 HE1 TYR A 19 23.020 -8.173 -2.296 1.00 1.00 H new ATOM 0 HE2 TYR A 19 25.819 -5.679 -4.388 1.00 0.78 H new ATOM 0 HH TYR A 19 23.748 -6.083 -5.123 1.00 0.91 H new