USER MOD reduce.3.24.130724 H: found=0, std=0, add=69, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 70 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 19 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot -101:sc= 1.22 USER MOD ----------------------------------------------------------------- ATOM 138 N GLY A 18 -1.600 6.856 -4.807 1.00 55.10 N ATOM 139 CA GLY A 18 -2.669 6.091 -5.422 1.00 52.12 C ATOM 140 C GLY A 18 -3.181 6.731 -6.697 1.00 50.32 C ATOM 141 O GLY A 18 -3.128 7.951 -6.851 1.00 1.32 O ATOM 0 HA2 GLY A 18 -2.311 5.085 -5.642 1.00 52.12 H new ATOM 0 HA3 GLY A 18 -3.492 5.989 -4.715 1.00 52.12 H new ATOM 145 N SER A 19 -3.676 5.906 -7.614 1.00 51.51 N ATOM 146 CA SER A 19 -4.195 6.399 -8.885 1.00 53.41 C ATOM 147 C SER A 19 -5.236 5.441 -9.455 1.00 40.04 C ATOM 148 O SER A 19 -6.187 5.860 -10.113 1.00 55.30 O ATOM 149 CB SER A 19 -3.054 6.585 -9.887 1.00 13.51 C ATOM 150 OG SER A 19 -2.848 5.409 -10.650 1.00 12.11 O ATOM 0 H SER A 19 -3.729 4.894 -7.501 1.00 51.51 H new ATOM 0 HA SER A 19 -4.673 7.362 -8.706 1.00 53.41 H new ATOM 0 HB2 SER A 19 -3.282 7.418 -10.552 1.00 13.51 H new ATOM 0 HB3 SER A 19 -2.138 6.843 -9.356 1.00 13.51 H new ATOM 0 HG SER A 19 -2.115 5.555 -11.284 1.00 12.11 H new ATOM 156 N GLY A 20 -5.049 4.151 -9.194 1.00 73.32 N ATOM 157 CA GLY A 20 -5.979 3.152 -9.688 1.00 33.14 C ATOM 158 C GLY A 20 -6.015 1.911 -8.817 1.00 10.33 C ATOM 159 O GLY A 20 -6.799 1.832 -7.872 1.00 22.03 O ATOM 0 H GLY A 20 -4.270 3.780 -8.650 1.00 73.32 H new ATOM 0 HA2 GLY A 20 -6.978 3.585 -9.740 1.00 33.14 H new ATOM 0 HA3 GLY A 20 -5.700 2.871 -10.704 1.00 33.14 H new ATOM 163 N TRP A 21 -5.166 0.942 -9.137 1.00 72.40 N ATOM 164 CA TRP A 21 -5.105 -0.301 -8.377 1.00 23.30 C ATOM 165 C TRP A 21 -4.906 -0.022 -6.891 1.00 64.31 C ATOM 166 O TRP A 21 -5.301 -0.820 -6.041 1.00 41.11 O ATOM 167 CB TRP A 21 -3.973 -1.188 -8.898 1.00 51.41 C ATOM 168 CG TRP A 21 -2.835 -0.410 -9.489 1.00 71.52 C ATOM 169 CD1 TRP A 21 -2.247 0.706 -8.968 1.00 3.31 C ATOM 170 CD2 TRP A 21 -2.150 -0.692 -10.714 1.00 72.54 C ATOM 171 NE1 TRP A 21 -1.238 1.137 -9.795 1.00 60.43 N ATOM 172 CE2 TRP A 21 -1.157 0.294 -10.872 1.00 10.14 C ATOM 173 CE3 TRP A 21 -2.276 -1.683 -11.691 1.00 30.53 C ATOM 174 CZ2 TRP A 21 -0.300 0.318 -11.969 1.00 3.52 C ATOM 175 CZ3 TRP A 21 -1.425 -1.658 -12.779 1.00 41.22 C ATOM 176 CH2 TRP A 21 -0.446 -0.665 -12.911 1.00 1.45 C ATOM 0 H TRP A 21 -4.511 0.993 -9.917 1.00 72.40 H new ATOM 0 HA TRP A 21 -6.054 -0.822 -8.506 1.00 23.30 H new ATOM 0 HB2 TRP A 21 -3.598 -1.804 -8.081 1.00 51.41 H new ATOM 0 HB3 TRP A 21 -4.370 -1.867 -9.652 1.00 51.41 H new ATOM 0 HD1 TRP A 21 -2.533 1.181 -8.041 1.00 3.31 H new ATOM 0 HE1 TRP A 21 -0.646 1.952 -9.633 1.00 60.43 H new ATOM 0 HE3 TRP A 21 -3.025 -2.455 -11.597 1.00 30.53 H new ATOM 0 HZ2 TRP A 21 0.453 1.085 -12.073 1.00 3.52 H new ATOM 0 HZ3 TRP A 21 -1.516 -2.418 -13.541 1.00 41.22 H new ATOM 0 HH2 TRP A 21 0.206 -0.675 -13.772 1.00 1.45 H new ATOM 187 N LEU A 22 -4.290 1.115 -6.585 1.00 23.13 N ATOM 188 CA LEU A 22 -4.039 1.500 -5.200 1.00 61.24 C ATOM 189 C LEU A 22 -5.343 1.818 -4.478 1.00 62.11 C ATOM 190 O LEU A 22 -5.339 2.236 -3.319 1.00 61.43 O ATOM 191 CB LEU A 22 -3.105 2.711 -5.149 1.00 63.34 C ATOM 192 CG LEU A 22 -1.660 2.462 -5.581 1.00 43.44 C ATOM 193 CD1 LEU A 22 -1.351 0.973 -5.581 1.00 54.14 C ATOM 194 CD2 LEU A 22 -1.402 3.063 -6.954 1.00 14.25 C ATOM 0 H LEU A 22 -3.955 1.786 -7.277 1.00 23.13 H new ATOM 0 HA LEU A 22 -3.563 0.659 -4.695 1.00 61.24 H new ATOM 0 HB2 LEU A 22 -3.523 3.494 -5.782 1.00 63.34 H new ATOM 0 HB3 LEU A 22 -3.097 3.096 -4.129 1.00 63.34 H new ATOM 0 HG LEU A 22 -0.998 2.949 -4.864 1.00 43.44 H new ATOM 0 HD11 LEU A 22 -0.318 0.816 -5.891 1.00 54.14 H new ATOM 0 HD12 LEU A 22 -1.494 0.572 -4.578 1.00 54.14 H new ATOM 0 HD13 LEU A 22 -2.020 0.463 -6.274 1.00 54.14 H new ATOM 0 HD21 LEU A 22 -0.368 2.876 -7.245 1.00 14.25 H new ATOM 0 HD22 LEU A 22 -2.072 2.607 -7.683 1.00 14.25 H new ATOM 0 HD23 LEU A 22 -1.580 4.138 -6.920 1.00 14.25 H new ATOM 206 N THR A 23 -6.462 1.616 -5.168 1.00 72.05 N ATOM 207 CA THR A 23 -7.774 1.879 -4.593 1.00 11.31 C ATOM 208 C THR A 23 -8.197 0.758 -3.652 1.00 23.34 C ATOM 209 O THR A 23 -9.370 0.641 -3.296 1.00 13.53 O ATOM 210 CB THR A 23 -8.844 2.048 -5.688 1.00 23.03 C ATOM 211 OG1 THR A 23 -8.815 0.925 -6.578 1.00 3.35 O ATOM 212 CG2 THR A 23 -8.618 3.331 -6.474 1.00 51.02 C ATOM 0 H THR A 23 -6.484 1.270 -6.127 1.00 72.05 H new ATOM 0 HA THR A 23 -7.692 2.809 -4.030 1.00 11.31 H new ATOM 0 HB THR A 23 -9.820 2.105 -5.206 1.00 23.03 H new ATOM 0 HG1 THR A 23 -8.335 1.169 -7.397 1.00 3.35 H new ATOM 0 HG21 THR A 23 -9.386 3.428 -7.241 1.00 51.02 H new ATOM 0 HG22 THR A 23 -8.670 4.185 -5.799 1.00 51.02 H new ATOM 0 HG23 THR A 23 -7.636 3.300 -6.946 1.00 51.02 H new ATOM 220 N GLY A 24 -7.235 -0.068 -3.251 1.00 15.32 N ATOM 221 CA GLY A 24 -7.529 -1.170 -2.355 1.00 24.12 C ATOM 222 C GLY A 24 -7.210 -2.518 -2.969 1.00 70.23 C ATOM 223 O GLY A 24 -8.063 -3.405 -3.015 1.00 42.00 O ATOM 0 H GLY A 24 -6.257 0.007 -3.531 1.00 15.32 H new ATOM 0 HA2 GLY A 24 -6.957 -1.049 -1.435 1.00 24.12 H new ATOM 0 HA3 GLY A 24 -8.583 -1.140 -2.081 1.00 24.12 H new ATOM 227 N TRP A 25 -5.979 -2.675 -3.443 1.00 53.30 N ATOM 228 CA TRP A 25 -5.550 -3.925 -4.059 1.00 31.12 C ATOM 229 C TRP A 25 -4.276 -4.445 -3.405 1.00 64.11 C ATOM 230 O TRP A 25 -3.392 -4.978 -4.078 1.00 2.34 O ATOM 231 CB TRP A 25 -5.323 -3.726 -5.559 1.00 32.24 C ATOM 232 CG TRP A 25 -3.926 -3.302 -5.897 1.00 51.14 C ATOM 233 CD1 TRP A 25 -3.254 -2.222 -5.399 1.00 10.31 C ATOM 234 CD2 TRP A 25 -3.031 -3.948 -6.809 1.00 44.32 C ATOM 235 NE1 TRP A 25 -1.995 -2.159 -5.946 1.00 1.41 N ATOM 236 CE2 TRP A 25 -1.833 -3.206 -6.813 1.00 71.35 C ATOM 237 CE3 TRP A 25 -3.123 -5.083 -7.620 1.00 0.13 C ATOM 238 CZ2 TRP A 25 -0.740 -3.563 -7.598 1.00 40.22 C ATOM 239 CZ3 TRP A 25 -2.038 -5.435 -8.399 1.00 3.21 C ATOM 240 CH2 TRP A 25 -0.859 -4.678 -8.383 1.00 73.42 C ATOM 0 H TRP A 25 -5.260 -1.952 -3.412 1.00 53.30 H new ATOM 0 HA TRP A 25 -6.339 -4.663 -3.912 1.00 31.12 H new ATOM 0 HB2 TRP A 25 -5.549 -4.656 -6.080 1.00 32.24 H new ATOM 0 HB3 TRP A 25 -6.022 -2.976 -5.929 1.00 32.24 H new ATOM 0 HD1 TRP A 25 -3.653 -1.521 -4.681 1.00 10.31 H new ATOM 0 HE1 TRP A 25 -1.294 -1.447 -5.739 1.00 1.41 H new ATOM 0 HE3 TRP A 25 -4.027 -5.674 -7.637 1.00 0.13 H new ATOM 0 HZ2 TRP A 25 0.170 -2.981 -7.588 1.00 40.22 H new ATOM 0 HZ3 TRP A 25 -2.099 -6.309 -9.031 1.00 3.21 H new ATOM 0 HH2 TRP A 25 -0.028 -4.980 -9.002 1.00 73.42 H new ATOM 251 N LEU A 26 -4.186 -4.290 -2.088 1.00 11.22 N ATOM 252 CA LEU A 26 -3.019 -4.745 -1.341 1.00 72.21 C ATOM 253 C LEU A 26 -3.364 -4.964 0.128 1.00 75.41 C ATOM 254 O LEU A 26 -4.333 -4.415 0.653 1.00 11.42 O ATOM 255 CB LEU A 26 -1.882 -3.728 -1.464 1.00 64.23 C ATOM 256 CG LEU A 26 -2.232 -2.285 -1.103 1.00 54.32 C ATOM 257 CD1 LEU A 26 -1.032 -1.583 -0.488 1.00 4.23 C ATOM 258 CD2 LEU A 26 -2.718 -1.531 -2.333 1.00 0.01 C ATOM 0 H LEU A 26 -4.908 -3.852 -1.516 1.00 11.22 H new ATOM 0 HA LEU A 26 -2.695 -5.696 -1.764 1.00 72.21 H new ATOM 0 HB2 LEU A 26 -1.060 -4.052 -0.825 1.00 64.23 H new ATOM 0 HB3 LEU A 26 -1.514 -3.746 -2.490 1.00 64.23 H new ATOM 0 HG LEU A 26 -3.036 -2.300 -0.367 1.00 54.32 H new ATOM 0 HD11 LEU A 26 -1.300 -0.557 -0.237 1.00 4.23 H new ATOM 0 HD12 LEU A 26 -0.727 -2.109 0.416 1.00 4.23 H new ATOM 0 HD13 LEU A 26 -0.208 -1.579 -1.201 1.00 4.23 H new ATOM 0 HD21 LEU A 26 -2.963 -0.505 -2.058 1.00 0.01 H new ATOM 0 HD22 LEU A 26 -1.934 -1.526 -3.090 1.00 0.01 H new ATOM 0 HD23 LEU A 26 -3.606 -2.021 -2.733 1.00 0.01 H new ATOM 270 N PRO A 27 -2.552 -5.786 0.810 1.00 22.23 N ATOM 271 CA PRO A 27 -2.750 -6.095 2.230 1.00 41.53 C ATOM 272 C PRO A 27 -2.457 -4.899 3.130 1.00 34.12 C ATOM 273 O PRO A 27 -2.362 -3.764 2.661 1.00 20.22 O ATOM 274 CB PRO A 27 -1.744 -7.219 2.491 1.00 24.41 C ATOM 275 CG PRO A 27 -0.683 -7.025 1.464 1.00 50.21 C ATOM 276 CD PRO A 27 -1.378 -6.476 0.250 1.00 14.14 C ATOM 0 HA PRO A 27 -3.782 -6.368 2.448 1.00 41.53 H new ATOM 0 HB2 PRO A 27 -1.335 -7.157 3.499 1.00 24.41 H new ATOM 0 HB3 PRO A 27 -2.212 -8.199 2.396 1.00 24.41 H new ATOM 0 HG2 PRO A 27 0.083 -6.336 1.820 1.00 50.21 H new ATOM 0 HG3 PRO A 27 -0.184 -7.967 1.236 1.00 50.21 H new ATOM 0 HD2 PRO A 27 -0.736 -5.791 -0.305 1.00 14.14 H new ATOM 0 HD3 PRO A 27 -1.669 -7.269 -0.439 1.00 14.14 H new