USER MOD reduce.3.24.130724 H: found=0, std=0, add=72, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 73 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 665 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 668 SER OG : rot -74:sc= 0.0416 USER MOD ----------------------------------------------------------------- ATOM 122 N ASP A 664 24.835 11.945 -7.562 1.00 0.00 N ATOM 123 CA ASP A 664 25.354 11.724 -6.181 1.00 0.00 C ATOM 124 C ASP A 664 25.781 10.264 -6.008 1.00 0.00 C ATOM 125 O ASP A 664 26.910 9.977 -5.659 1.00 0.00 O ATOM 126 CB ASP A 664 24.182 12.053 -5.256 1.00 0.00 C ATOM 127 CG ASP A 664 23.822 13.533 -5.394 1.00 0.00 C ATOM 128 OD1 ASP A 664 24.733 14.331 -5.551 1.00 0.00 O ATOM 129 OD2 ASP A 664 22.644 13.844 -5.340 1.00 0.00 O ATOM 0 HA ASP A 664 26.226 12.340 -5.964 1.00 0.00 H new ATOM 0 HB2 ASP A 664 23.321 11.434 -5.508 1.00 0.00 H new ATOM 0 HB3 ASP A 664 24.446 11.827 -4.223 1.00 0.00 H new ATOM 134 N LYS A 665 24.890 9.342 -6.255 1.00 0.00 N ATOM 135 CA LYS A 665 25.247 7.899 -6.110 1.00 0.00 C ATOM 136 C LYS A 665 26.387 7.547 -7.067 1.00 0.00 C ATOM 137 O LYS A 665 27.217 6.707 -6.777 1.00 0.00 O ATOM 138 CB LYS A 665 23.976 7.131 -6.476 1.00 0.00 C ATOM 139 CG LYS A 665 23.216 6.756 -5.199 1.00 0.00 C ATOM 140 CD LYS A 665 22.843 5.273 -5.239 1.00 0.00 C ATOM 141 CE LYS A 665 22.701 4.744 -3.811 1.00 0.00 C ATOM 142 NZ LYS A 665 24.074 4.323 -3.417 1.00 0.00 N ATOM 0 H LYS A 665 23.931 9.524 -6.551 1.00 0.00 H new ATOM 0 HA LYS A 665 25.587 7.654 -5.104 1.00 0.00 H new ATOM 0 HB2 LYS A 665 23.344 7.741 -7.122 1.00 0.00 H new ATOM 0 HB3 LYS A 665 24.231 6.232 -7.037 1.00 0.00 H new ATOM 0 HG2 LYS A 665 23.832 6.963 -4.324 1.00 0.00 H new ATOM 0 HG3 LYS A 665 22.317 7.365 -5.107 1.00 0.00 H new ATOM 0 HD2 LYS A 665 21.908 5.137 -5.783 1.00 0.00 H new ATOM 0 HD3 LYS A 665 23.608 4.709 -5.773 1.00 0.00 H new ATOM 0 HE2 LYS A 665 22.317 5.514 -3.141 1.00 0.00 H new ATOM 0 HE3 LYS A 665 22.004 3.907 -3.768 1.00 0.00 H new ATOM 0 HZ1 LYS A 665 24.057 3.948 -2.447 1.00 0.00 H new ATOM 0 HZ2 LYS A 665 24.411 3.585 -4.068 1.00 0.00 H new ATOM 0 HZ3 LYS A 665 24.714 5.142 -3.461 1.00 0.00 H new ATOM 156 N TRP A 666 26.436 8.186 -8.205 1.00 0.00 N ATOM 157 CA TRP A 666 27.522 7.900 -9.186 1.00 0.00 C ATOM 158 C TRP A 666 28.765 8.732 -8.862 1.00 0.00 C ATOM 159 O TRP A 666 29.845 8.463 -9.350 1.00 0.00 O ATOM 160 CB TRP A 666 26.945 8.317 -10.539 1.00 0.00 C ATOM 161 CG TRP A 666 26.385 7.120 -11.234 1.00 0.00 C ATOM 162 CD1 TRP A 666 25.068 6.866 -11.416 1.00 0.00 C ATOM 163 CD2 TRP A 666 27.103 6.012 -11.841 1.00 0.00 C ATOM 164 NE1 TRP A 666 24.935 5.669 -12.097 1.00 0.00 N ATOM 165 CE2 TRP A 666 26.163 5.103 -12.381 1.00 0.00 C ATOM 166 CE3 TRP A 666 28.467 5.712 -11.971 1.00 0.00 C ATOM 167 CZ2 TRP A 666 26.565 3.936 -13.029 1.00 0.00 C ATOM 168 CZ3 TRP A 666 28.879 4.538 -12.623 1.00 0.00 C ATOM 169 CH2 TRP A 666 27.929 3.651 -13.151 1.00 0.00 C ATOM 0 H TRP A 666 25.767 8.898 -8.499 1.00 0.00 H new ATOM 0 HA TRP A 666 27.827 6.854 -9.170 1.00 0.00 H new ATOM 0 HB2 TRP A 666 26.166 9.066 -10.398 1.00 0.00 H new ATOM 0 HB3 TRP A 666 27.721 8.776 -11.151 1.00 0.00 H new ATOM 0 HD1 TRP A 666 24.255 7.494 -11.084 1.00 0.00 H new ATOM 0 HE1 TRP A 666 24.040 5.255 -12.358 1.00 0.00 H new ATOM 0 HE3 TRP A 666 29.206 6.388 -11.567 1.00 0.00 H new ATOM 0 HZ2 TRP A 666 25.829 3.257 -13.434 1.00 0.00 H new ATOM 0 HZ3 TRP A 666 29.932 4.317 -12.718 1.00 0.00 H new ATOM 0 HH2 TRP A 666 28.250 2.749 -13.651 1.00 0.00 H new ATOM 180 N ALA A 667 28.617 9.760 -8.069 1.00 0.00 N ATOM 181 CA ALA A 667 29.795 10.620 -7.753 1.00 0.00 C ATOM 182 C ALA A 667 30.826 9.858 -6.919 1.00 0.00 C ATOM 183 O ALA A 667 32.017 10.043 -7.073 1.00 0.00 O ATOM 184 CB ALA A 667 29.230 11.803 -6.971 1.00 0.00 C ATOM 0 H ALA A 667 27.740 10.040 -7.630 1.00 0.00 H new ATOM 0 HA ALA A 667 30.314 10.940 -8.657 1.00 0.00 H new ATOM 0 HB1 ALA A 667 30.040 12.482 -6.703 1.00 0.00 H new ATOM 0 HB2 ALA A 667 28.502 12.332 -7.587 1.00 0.00 H new ATOM 0 HB3 ALA A 667 28.744 11.441 -6.065 1.00 0.00 H new ATOM 190 N SER A 668 30.382 9.007 -6.032 1.00 0.00 N ATOM 191 CA SER A 668 31.349 8.246 -5.189 1.00 0.00 C ATOM 192 C SER A 668 32.177 7.297 -6.058 1.00 0.00 C ATOM 193 O SER A 668 33.204 6.802 -5.638 1.00 0.00 O ATOM 194 CB SER A 668 30.496 7.468 -4.188 1.00 0.00 C ATOM 195 OG SER A 668 29.745 6.479 -4.880 1.00 0.00 O ATOM 0 H SER A 668 29.397 8.807 -5.856 1.00 0.00 H new ATOM 0 HA SER A 668 32.055 8.903 -4.682 1.00 0.00 H new ATOM 0 HB2 SER A 668 31.132 6.999 -3.438 1.00 0.00 H new ATOM 0 HB3 SER A 668 29.826 8.146 -3.659 1.00 0.00 H new ATOM 0 HG SER A 668 29.009 6.907 -5.366 1.00 0.00 H new ATOM 201 N LEU A 669 31.754 7.051 -7.270 1.00 0.00 N ATOM 202 CA LEU A 669 32.528 6.150 -8.161 1.00 0.00 C ATOM 203 C LEU A 669 33.685 6.918 -8.797 1.00 0.00 C ATOM 204 O LEU A 669 34.804 6.450 -8.849 1.00 0.00 O ATOM 205 CB LEU A 669 31.523 5.707 -9.212 1.00 0.00 C ATOM 206 CG LEU A 669 30.711 4.538 -8.658 1.00 0.00 C ATOM 207 CD1 LEU A 669 29.309 5.020 -8.295 1.00 0.00 C ATOM 208 CD2 LEU A 669 30.618 3.432 -9.711 1.00 0.00 C ATOM 0 H LEU A 669 30.903 7.438 -7.678 1.00 0.00 H new ATOM 0 HA LEU A 669 32.968 5.303 -7.635 1.00 0.00 H new ATOM 0 HB2 LEU A 669 30.863 6.534 -9.474 1.00 0.00 H new ATOM 0 HB3 LEU A 669 32.039 5.409 -10.125 1.00 0.00 H new ATOM 0 HG LEU A 669 31.201 4.146 -7.767 1.00 0.00 H new ATOM 0 HD11 LEU A 669 28.729 4.186 -7.900 1.00 0.00 H new ATOM 0 HD12 LEU A 669 29.378 5.804 -7.541 1.00 0.00 H new ATOM 0 HD13 LEU A 669 28.818 5.414 -9.185 1.00 0.00 H new ATOM 0 HD21 LEU A 669 30.038 2.599 -9.313 1.00 0.00 H new ATOM 0 HD22 LEU A 669 30.129 3.821 -10.605 1.00 0.00 H new ATOM 0 HD23 LEU A 669 31.620 3.087 -9.966 1.00 0.00 H new ATOM 220 N TRP A 670 33.425 8.119 -9.258 1.00 0.00 N ATOM 221 CA TRP A 670 34.511 8.944 -9.858 1.00 0.00 C ATOM 222 C TRP A 670 35.601 9.131 -8.804 1.00 0.00 C ATOM 223 O TRP A 670 36.778 9.150 -9.108 1.00 0.00 O ATOM 224 CB TRP A 670 33.858 10.281 -10.214 1.00 0.00 C ATOM 225 CG TRP A 670 34.566 10.890 -11.382 1.00 0.00 C ATOM 226 CD1 TRP A 670 34.056 10.987 -12.632 1.00 0.00 C ATOM 227 CD2 TRP A 670 35.895 11.487 -11.434 1.00 0.00 C ATOM 228 NE1 TRP A 670 34.988 11.604 -13.447 1.00 0.00 N ATOM 229 CE2 TRP A 670 36.137 11.932 -12.755 1.00 0.00 C ATOM 230 CE3 TRP A 670 36.902 11.684 -10.473 1.00 0.00 C ATOM 231 CZ2 TRP A 670 37.338 12.550 -13.110 1.00 0.00 C ATOM 232 CZ3 TRP A 670 38.111 12.305 -10.826 1.00 0.00 C ATOM 233 CH2 TRP A 670 38.328 12.737 -12.142 1.00 0.00 C ATOM 0 H TRP A 670 32.505 8.560 -9.243 1.00 0.00 H new ATOM 0 HA TRP A 670 34.964 8.490 -10.739 1.00 0.00 H new ATOM 0 HB2 TRP A 670 32.805 10.131 -10.452 1.00 0.00 H new ATOM 0 HB3 TRP A 670 33.898 10.956 -9.359 1.00 0.00 H new ATOM 0 HD1 TRP A 670 33.082 10.640 -12.942 1.00 0.00 H new ATOM 0 HE1 TRP A 670 34.844 11.794 -14.439 1.00 0.00 H new ATOM 0 HE3 TRP A 670 36.745 11.355 -9.456 1.00 0.00 H new ATOM 0 HZ2 TRP A 670 37.500 12.881 -14.125 1.00 0.00 H new ATOM 0 HZ3 TRP A 670 38.878 12.451 -10.080 1.00 0.00 H new ATOM 0 HH2 TRP A 670 39.260 13.214 -12.407 1.00 0.00 H new ATOM 244 N ALA A 671 35.214 9.246 -7.560 1.00 0.00 N ATOM 245 CA ALA A 671 36.217 9.406 -6.473 1.00 0.00 C ATOM 246 C ALA A 671 36.935 8.075 -6.265 1.00 0.00 C ATOM 247 O ALA A 671 38.058 8.021 -5.808 1.00 0.00 O ATOM 248 CB ALA A 671 35.410 9.787 -5.230 1.00 0.00 C ATOM 0 H ALA A 671 34.242 9.236 -7.252 1.00 0.00 H new ATOM 0 HA ALA A 671 36.972 10.160 -6.698 1.00 0.00 H new ATOM 0 HB1 ALA A 671 36.085 9.922 -4.385 1.00 0.00 H new ATOM 0 HB2 ALA A 671 34.872 10.716 -5.416 1.00 0.00 H new ATOM 0 HB3 ALA A 671 34.697 8.994 -5.002 1.00 0.00 H new ATOM 254 N TRP A 672 36.254 6.998 -6.561 1.00 0.00 N ATOM 255 CA TRP A 672 36.832 5.641 -6.348 1.00 0.00 C ATOM 256 C TRP A 672 38.112 5.441 -7.167 1.00 0.00 C ATOM 257 O TRP A 672 39.127 5.025 -6.642 1.00 0.00 O ATOM 258 CB TRP A 672 35.726 4.673 -6.788 1.00 0.00 C ATOM 259 CG TRP A 672 35.368 3.781 -5.645 1.00 0.00 C ATOM 260 CD1 TRP A 672 34.359 3.989 -4.766 1.00 0.00 C ATOM 261 CD2 TRP A 672 36.010 2.548 -5.246 1.00 0.00 C ATOM 262 NE1 TRP A 672 34.351 2.952 -3.848 1.00 0.00 N ATOM 263 CE2 TRP A 672 35.353 2.037 -4.105 1.00 0.00 C ATOM 264 CE3 TRP A 672 37.092 1.837 -5.766 1.00 0.00 C ATOM 265 CZ2 TRP A 672 35.765 0.850 -3.498 1.00 0.00 C ATOM 266 CZ3 TRP A 672 37.515 0.642 -5.165 1.00 0.00 C ATOM 267 CH2 TRP A 672 36.853 0.150 -4.029 1.00 0.00 C ATOM 0 H TRP A 672 35.310 7.003 -6.946 1.00 0.00 H new ATOM 0 HA TRP A 672 37.126 5.481 -5.311 1.00 0.00 H new ATOM 0 HB2 TRP A 672 34.849 5.230 -7.118 1.00 0.00 H new ATOM 0 HB3 TRP A 672 36.064 4.078 -7.637 1.00 0.00 H new ATOM 0 HD1 TRP A 672 33.675 4.824 -4.779 1.00 0.00 H new ATOM 0 HE1 TRP A 672 33.687 2.874 -3.077 1.00 0.00 H new ATOM 0 HE3 TRP A 672 37.608 2.210 -6.638 1.00 0.00 H new ATOM 0 HZ2 TRP A 672 35.249 0.475 -2.627 1.00 0.00 H new ATOM 0 HZ3 TRP A 672 38.352 0.099 -5.578 1.00 0.00 H new ATOM 0 HH2 TRP A 672 37.184 -0.768 -3.566 1.00 0.00 H new