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 -90:sc= 1.27 USER MOD ----------------------------------------------------------------- ATOM 138 N GLY A 18 -1.878 6.486 -4.452 1.00 5.33 N ATOM 139 CA GLY A 18 -2.243 5.558 -5.505 1.00 44.32 C ATOM 140 C GLY A 18 -2.700 6.263 -6.766 1.00 74.52 C ATOM 141 O GLY A 18 -2.555 7.478 -6.894 1.00 4.52 O ATOM 0 HA2 GLY A 18 -1.389 4.922 -5.737 1.00 44.32 H new ATOM 0 HA3 GLY A 18 -3.039 4.904 -5.149 1.00 44.32 H new ATOM 145 N SER A 19 -3.255 5.498 -7.702 1.00 10.42 N ATOM 146 CA SER A 19 -3.731 6.057 -8.962 1.00 13.32 C ATOM 147 C SER A 19 -4.775 5.146 -9.600 1.00 71.31 C ATOM 148 O SER A 19 -5.696 5.611 -10.271 1.00 24.11 O ATOM 149 CB SER A 19 -2.562 6.265 -9.926 1.00 13.32 C ATOM 150 OG SER A 19 -2.898 7.192 -10.944 1.00 0.33 O ATOM 0 H SER A 19 -3.386 4.490 -7.611 1.00 10.42 H new ATOM 0 HA SER A 19 -4.195 7.021 -8.751 1.00 13.32 H new ATOM 0 HB2 SER A 19 -1.692 6.624 -9.376 1.00 13.32 H new ATOM 0 HB3 SER A 19 -2.283 5.312 -10.375 1.00 13.32 H new ATOM 0 HG SER A 19 -2.133 7.308 -11.546 1.00 0.33 H new ATOM 156 N GLY A 20 -4.624 3.842 -9.386 1.00 24.31 N ATOM 157 CA GLY A 20 -5.560 2.884 -9.945 1.00 53.45 C ATOM 158 C GLY A 20 -5.697 1.640 -9.091 1.00 75.23 C ATOM 159 O GLY A 20 -6.554 1.574 -8.211 1.00 54.23 O ATOM 0 H GLY A 20 -3.870 3.432 -8.835 1.00 24.31 H new ATOM 0 HA2 GLY A 20 -6.537 3.356 -10.053 1.00 53.45 H new ATOM 0 HA3 GLY A 20 -5.231 2.600 -10.945 1.00 53.45 H new ATOM 163 N TRP A 21 -4.851 0.650 -9.353 1.00 74.42 N ATOM 164 CA TRP A 21 -4.883 -0.600 -8.603 1.00 23.14 C ATOM 165 C TRP A 21 -4.747 -0.340 -7.106 1.00 70.43 C ATOM 166 O TRP A 21 -5.203 -1.136 -6.284 1.00 54.43 O ATOM 167 CB TRP A 21 -3.766 -1.532 -9.075 1.00 43.23 C ATOM 168 CG TRP A 21 -2.562 -0.802 -9.590 1.00 73.24 C ATOM 169 CD1 TRP A 21 -1.956 0.283 -9.024 1.00 33.13 C ATOM 170 CD2 TRP A 21 -1.820 -1.103 -10.778 1.00 34.42 C ATOM 171 NE1 TRP A 21 -0.884 0.674 -9.786 1.00 44.55 N ATOM 172 CE2 TRP A 21 -0.778 -0.161 -10.868 1.00 32.01 C ATOM 173 CE3 TRP A 21 -1.935 -2.078 -11.772 1.00 64.41 C ATOM 174 CZ2 TRP A 21 0.142 -0.166 -11.913 1.00 31.12 C ATOM 175 CZ3 TRP A 21 -1.022 -2.082 -12.809 1.00 21.02 C ATOM 176 CH2 TRP A 21 0.006 -1.132 -12.873 1.00 3.31 C ATOM 0 H TRP A 21 -4.135 0.689 -10.079 1.00 74.42 H new ATOM 0 HA TRP A 21 -5.845 -1.079 -8.784 1.00 23.14 H new ATOM 0 HB2 TRP A 21 -3.466 -2.176 -8.248 1.00 43.23 H new ATOM 0 HB3 TRP A 21 -4.152 -2.181 -9.861 1.00 43.23 H new ATOM 0 HD1 TRP A 21 -2.274 0.763 -8.110 1.00 33.13 H new ATOM 0 HE1 TRP A 21 -0.266 1.459 -9.581 1.00 44.55 H new ATOM 0 HE3 TRP A 21 -2.723 -2.815 -11.731 1.00 64.41 H new ATOM 0 HZ2 TRP A 21 0.934 0.566 -11.964 1.00 31.12 H new ATOM 0 HZ3 TRP A 21 -1.102 -2.830 -13.584 1.00 21.02 H new ATOM 0 HH2 TRP A 21 0.705 -1.163 -13.696 1.00 3.31 H new ATOM 187 N LEU A 22 -4.116 0.776 -6.760 1.00 22.05 N ATOM 188 CA LEU A 22 -3.919 1.140 -5.361 1.00 31.00 C ATOM 189 C LEU A 22 -5.244 1.513 -4.704 1.00 52.31 C ATOM 190 O LEU A 22 -5.280 1.935 -3.548 1.00 43.52 O ATOM 191 CB LEU A 22 -2.936 2.308 -5.251 1.00 23.52 C ATOM 192 CG LEU A 22 -1.483 1.997 -5.611 1.00 62.01 C ATOM 193 CD1 LEU A 22 -1.242 0.495 -5.611 1.00 55.41 C ATOM 194 CD2 LEU A 22 -1.129 2.596 -6.965 1.00 33.12 C ATOM 0 H LEU A 22 -3.732 1.444 -7.428 1.00 22.05 H new ATOM 0 HA LEU A 22 -3.507 0.275 -4.841 1.00 31.00 H new ATOM 0 HB2 LEU A 22 -3.285 3.113 -5.897 1.00 23.52 H new ATOM 0 HB3 LEU A 22 -2.964 2.685 -4.229 1.00 23.52 H new ATOM 0 HG LEU A 22 -0.838 2.447 -4.857 1.00 62.01 H new ATOM 0 HD11 LEU A 22 -0.202 0.293 -5.869 1.00 55.41 H new ATOM 0 HD12 LEU A 22 -1.454 0.092 -4.621 1.00 55.41 H new ATOM 0 HD13 LEU A 22 -1.896 0.022 -6.343 1.00 55.41 H new ATOM 0 HD21 LEU A 22 -0.091 2.365 -7.205 1.00 33.12 H new ATOM 0 HD22 LEU A 22 -1.781 2.175 -7.731 1.00 33.12 H new ATOM 0 HD23 LEU A 22 -1.261 3.677 -6.930 1.00 33.12 H new ATOM 206 N THR A 23 -6.334 1.352 -5.449 1.00 2.35 N ATOM 207 CA THR A 23 -7.662 1.671 -4.939 1.00 71.11 C ATOM 208 C THR A 23 -8.176 0.569 -4.020 1.00 22.12 C ATOM 209 O THR A 23 -9.369 0.500 -3.724 1.00 70.32 O ATOM 210 CB THR A 23 -8.669 1.879 -6.085 1.00 60.21 C ATOM 211 OG1 THR A 23 -8.643 0.754 -6.971 1.00 65.35 O ATOM 212 CG2 THR A 23 -8.351 3.148 -6.861 1.00 11.20 C ATOM 0 H THR A 23 -6.323 1.003 -6.407 1.00 2.35 H new ATOM 0 HA THR A 23 -7.570 2.599 -4.374 1.00 71.11 H new ATOM 0 HB THR A 23 -9.664 1.976 -5.651 1.00 60.21 H new ATOM 0 HG1 THR A 23 -7.978 0.907 -7.674 1.00 65.35 H new ATOM 0 HG21 THR A 23 -9.076 3.274 -7.665 1.00 11.20 H new ATOM 0 HG22 THR A 23 -8.400 4.006 -6.191 1.00 11.20 H new ATOM 0 HG23 THR A 23 -7.349 3.075 -7.284 1.00 11.20 H new ATOM 220 N GLY A 24 -7.269 -0.292 -3.569 1.00 5.42 N ATOM 221 CA GLY A 24 -7.651 -1.378 -2.686 1.00 63.03 C ATOM 222 C GLY A 24 -7.344 -2.740 -3.277 1.00 71.42 C ATOM 223 O GLY A 24 -8.225 -3.593 -3.377 1.00 30.14 O ATOM 0 H GLY A 24 -6.276 -0.257 -3.800 1.00 5.42 H new ATOM 0 HA2 GLY A 24 -7.128 -1.271 -1.736 1.00 63.03 H new ATOM 0 HA3 GLY A 24 -8.718 -1.310 -2.472 1.00 63.03 H new ATOM 227 N TRP A 25 -6.093 -2.943 -3.672 1.00 40.13 N ATOM 228 CA TRP A 25 -5.673 -4.211 -4.258 1.00 42.24 C ATOM 229 C TRP A 25 -4.428 -4.748 -3.561 1.00 43.23 C ATOM 230 O TRP A 25 -3.577 -5.380 -4.187 1.00 64.14 O ATOM 231 CB TRP A 25 -5.400 -4.039 -5.754 1.00 50.01 C ATOM 232 CG TRP A 25 -3.979 -3.675 -6.061 1.00 23.13 C ATOM 233 CD1 TRP A 25 -3.266 -2.639 -5.531 1.00 53.42 C ATOM 234 CD2 TRP A 25 -3.101 -4.346 -6.970 1.00 44.01 C ATOM 235 NE1 TRP A 25 -1.996 -2.624 -6.056 1.00 53.22 N ATOM 236 CE2 TRP A 25 -1.869 -3.662 -6.941 1.00 14.02 C ATOM 237 CE3 TRP A 25 -3.233 -5.459 -7.805 1.00 4.23 C ATOM 238 CZ2 TRP A 25 -0.781 -4.055 -7.716 1.00 33.23 C ATOM 239 CZ3 TRP A 25 -2.151 -5.848 -8.573 1.00 33.30 C ATOM 240 CH2 TRP A 25 -0.939 -5.148 -8.524 1.00 61.01 C ATOM 0 H TRP A 25 -5.352 -2.246 -3.597 1.00 40.13 H new ATOM 0 HA TRP A 25 -6.481 -4.930 -4.123 1.00 42.24 H new ATOM 0 HB2 TRP A 25 -5.650 -4.966 -6.270 1.00 50.01 H new ATOM 0 HB3 TRP A 25 -6.059 -3.266 -6.150 1.00 50.01 H new ATOM 0 HD1 TRP A 25 -3.644 -1.934 -4.805 1.00 53.42 H new ATOM 0 HE1 TRP A 25 -1.267 -1.950 -5.824 1.00 53.22 H new ATOM 0 HE3 TRP A 25 -4.163 -6.005 -7.850 1.00 4.23 H new ATOM 0 HZ2 TRP A 25 0.154 -3.516 -7.681 1.00 33.23 H new ATOM 0 HZ3 TRP A 25 -2.242 -6.707 -9.222 1.00 33.30 H new ATOM 0 HH2 TRP A 25 -0.113 -5.477 -9.136 1.00 61.01 H new ATOM 251 N LEU A 26 -4.326 -4.492 -2.261 1.00 33.32 N ATOM 252 CA LEU A 26 -3.184 -4.951 -1.478 1.00 41.30 C ATOM 253 C LEU A 26 -3.473 -4.849 0.016 1.00 44.01 C ATOM 254 O LEU A 26 -4.318 -4.071 0.459 1.00 61.12 O ATOM 255 CB LEU A 26 -1.940 -4.131 -1.825 1.00 13.13 C ATOM 256 CG LEU A 26 -1.915 -2.695 -1.299 1.00 63.14 C ATOM 257 CD1 LEU A 26 -0.613 -2.009 -1.684 1.00 53.41 C ATOM 258 CD2 LEU A 26 -3.108 -1.912 -1.826 1.00 50.41 C ATOM 0 H LEU A 26 -5.020 -3.969 -1.727 1.00 33.32 H new ATOM 0 HA LEU A 26 -3.002 -5.997 -1.724 1.00 41.30 H new ATOM 0 HB2 LEU A 26 -1.065 -4.654 -1.438 1.00 13.13 H new ATOM 0 HB3 LEU A 26 -1.840 -4.101 -2.910 1.00 13.13 H new ATOM 0 HG LEU A 26 -1.979 -2.726 -0.211 1.00 63.14 H new ATOM 0 HD11 LEU A 26 -0.613 -0.988 -1.302 1.00 53.41 H new ATOM 0 HD12 LEU A 26 0.227 -2.557 -1.257 1.00 53.41 H new ATOM 0 HD13 LEU A 26 -0.519 -1.990 -2.770 1.00 53.41 H new ATOM 0 HD21 LEU A 26 -3.073 -0.893 -1.441 1.00 50.41 H new ATOM 0 HD22 LEU A 26 -3.076 -1.890 -2.915 1.00 50.41 H new ATOM 0 HD23 LEU A 26 -4.031 -2.392 -1.500 1.00 50.41 H new ATOM 270 N PRO A 27 -2.754 -5.652 0.814 1.00 5.01 N ATOM 271 CA PRO A 27 -2.913 -5.670 2.271 1.00 25.04 C ATOM 272 C PRO A 27 -2.396 -4.393 2.926 1.00 4.12 C ATOM 273 O PRO A 27 -1.946 -3.472 2.245 1.00 52.55 O ATOM 274 CB PRO A 27 -2.071 -6.872 2.706 1.00 60.24 C ATOM 275 CG PRO A 27 -1.053 -7.031 1.629 1.00 22.23 C ATOM 276 CD PRO A 27 -1.728 -6.605 0.355 1.00 74.21 C ATOM 0 HA PRO A 27 -3.960 -5.737 2.565 1.00 25.04 H new ATOM 0 HB2 PRO A 27 -1.600 -6.696 3.673 1.00 60.24 H new ATOM 0 HB3 PRO A 27 -2.683 -7.768 2.808 1.00 60.24 H new ATOM 0 HG2 PRO A 27 -0.174 -6.418 1.829 1.00 22.23 H new ATOM 0 HG3 PRO A 27 -0.712 -8.064 1.563 1.00 22.23 H new ATOM 0 HD2 PRO A 27 -1.025 -6.138 -0.335 1.00 74.21 H new ATOM 0 HD3 PRO A 27 -2.172 -7.452 -0.167 1.00 74.21 H new