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 -104:sc= 1.22 USER MOD ----------------------------------------------------------------- ATOM 138 N GLY A 18 -1.031 7.093 -4.890 1.00 21.04 N ATOM 139 CA GLY A 18 -2.011 6.282 -5.587 1.00 71.21 C ATOM 140 C GLY A 18 -2.533 6.953 -6.841 1.00 45.24 C ATOM 141 O GLY A 18 -2.438 8.171 -6.987 1.00 0.15 O ATOM 0 HA2 GLY A 18 -1.563 5.324 -5.851 1.00 71.21 H new ATOM 0 HA3 GLY A 18 -2.845 6.071 -4.918 1.00 71.21 H new ATOM 145 N SER A 19 -3.084 6.156 -7.751 1.00 64.43 N ATOM 146 CA SER A 19 -3.617 6.679 -9.004 1.00 14.42 C ATOM 147 C SER A 19 -4.749 5.799 -9.523 1.00 23.51 C ATOM 148 O SER A 19 -5.703 6.285 -10.128 1.00 2.34 O ATOM 149 CB SER A 19 -2.509 6.778 -10.053 1.00 63.34 C ATOM 150 OG SER A 19 -2.444 5.599 -10.837 1.00 65.42 O ATOM 0 H SER A 19 -3.173 5.146 -7.644 1.00 64.43 H new ATOM 0 HA SER A 19 -4.015 7.676 -8.812 1.00 14.42 H new ATOM 0 HB2 SER A 19 -2.690 7.638 -10.698 1.00 63.34 H new ATOM 0 HB3 SER A 19 -1.551 6.945 -9.560 1.00 63.34 H new ATOM 0 HG SER A 19 -1.729 5.687 -11.502 1.00 65.42 H new ATOM 156 N GLY A 20 -4.635 4.496 -9.281 1.00 1.31 N ATOM 157 CA GLY A 20 -5.655 3.566 -9.730 1.00 65.51 C ATOM 158 C GLY A 20 -5.759 2.345 -8.838 1.00 70.31 C ATOM 159 O GLY A 20 -6.571 2.312 -7.912 1.00 65.15 O ATOM 0 H GLY A 20 -3.855 4.068 -8.782 1.00 1.31 H new ATOM 0 HA2 GLY A 20 -6.619 4.074 -9.759 1.00 65.51 H new ATOM 0 HA3 GLY A 20 -5.431 3.250 -10.749 1.00 65.51 H new ATOM 163 N TRP A 21 -4.938 1.339 -9.117 1.00 71.43 N ATOM 164 CA TRP A 21 -4.944 0.108 -8.334 1.00 4.33 C ATOM 165 C TRP A 21 -4.642 0.396 -6.866 1.00 44.14 C ATOM 166 O TRP A 21 -5.043 -0.359 -5.980 1.00 72.30 O ATOM 167 CB TRP A 21 -3.920 -0.881 -8.892 1.00 63.23 C ATOM 168 CG TRP A 21 -2.741 -0.216 -9.536 1.00 11.55 C ATOM 169 CD1 TRP A 21 -2.040 0.853 -9.055 1.00 63.51 C ATOM 170 CD2 TRP A 21 -2.128 -0.575 -10.779 1.00 44.31 C ATOM 171 NE1 TRP A 21 -1.027 1.180 -9.924 1.00 51.05 N ATOM 172 CE2 TRP A 21 -1.059 0.319 -10.989 1.00 62.13 C ATOM 173 CE3 TRP A 21 -2.375 -1.565 -11.733 1.00 32.33 C ATOM 174 CZ2 TRP A 21 -0.242 0.250 -12.115 1.00 60.12 C ATOM 175 CZ3 TRP A 21 -1.563 -1.632 -12.850 1.00 35.01 C ATOM 176 CH2 TRP A 21 -0.508 -0.729 -13.033 1.00 51.32 C ATOM 0 H TRP A 21 -4.260 1.351 -9.879 1.00 71.43 H new ATOM 0 HA TRP A 21 -5.939 -0.332 -8.403 1.00 4.33 H new ATOM 0 HB2 TRP A 21 -3.569 -1.524 -8.085 1.00 63.23 H new ATOM 0 HB3 TRP A 21 -4.409 -1.525 -9.623 1.00 63.23 H new ATOM 0 HD1 TRP A 21 -2.251 1.366 -8.128 1.00 63.51 H new ATOM 0 HE1 TRP A 21 -0.359 1.941 -9.797 1.00 51.05 H new ATOM 0 HE3 TRP A 21 -3.186 -2.266 -11.600 1.00 32.33 H new ATOM 0 HZ2 TRP A 21 0.572 0.945 -12.258 1.00 60.12 H new ATOM 0 HZ3 TRP A 21 -1.745 -2.393 -13.594 1.00 35.01 H new ATOM 0 HH2 TRP A 21 0.108 -0.807 -13.917 1.00 51.32 H new ATOM 187 N LEU A 22 -3.934 1.492 -6.616 1.00 52.23 N ATOM 188 CA LEU A 22 -3.580 1.880 -5.255 1.00 65.23 C ATOM 189 C LEU A 22 -4.816 2.305 -4.471 1.00 13.30 C ATOM 190 O LEU A 22 -4.717 2.745 -3.325 1.00 52.40 O ATOM 191 CB LEU A 22 -2.558 3.019 -5.279 1.00 35.24 C ATOM 192 CG LEU A 22 -1.157 2.655 -5.769 1.00 33.32 C ATOM 193 CD1 LEU A 22 -0.958 1.148 -5.744 1.00 23.31 C ATOM 194 CD2 LEU A 22 -0.923 3.203 -7.169 1.00 71.22 C ATOM 0 H LEU A 22 -3.594 2.128 -7.338 1.00 52.23 H new ATOM 0 HA LEU A 22 -3.139 1.015 -4.759 1.00 65.23 H new ATOM 0 HB2 LEU A 22 -2.947 3.816 -5.913 1.00 35.24 H new ATOM 0 HB3 LEU A 22 -2.474 3.426 -4.271 1.00 35.24 H new ATOM 0 HG LEU A 22 -0.428 3.108 -5.097 1.00 33.32 H new ATOM 0 HD11 LEU A 22 0.045 0.908 -6.096 1.00 23.31 H new ATOM 0 HD12 LEU A 22 -1.082 0.781 -4.725 1.00 23.31 H new ATOM 0 HD13 LEU A 22 -1.694 0.673 -6.393 1.00 23.31 H new ATOM 0 HD21 LEU A 22 0.080 2.934 -7.502 1.00 71.22 H new ATOM 0 HD22 LEU A 22 -1.658 2.779 -7.853 1.00 71.22 H new ATOM 0 HD23 LEU A 22 -1.022 4.288 -7.156 1.00 71.22 H new ATOM 206 N THR A 23 -5.982 2.169 -5.094 1.00 54.33 N ATOM 207 CA THR A 23 -7.239 2.539 -4.455 1.00 21.31 C ATOM 208 C THR A 23 -7.675 1.480 -3.448 1.00 0.22 C ATOM 209 O THR A 23 -8.827 1.455 -3.019 1.00 74.10 O ATOM 210 CB THR A 23 -8.360 2.738 -5.492 1.00 21.11 C ATOM 211 OG1 THR A 23 -8.461 1.583 -6.331 1.00 63.41 O ATOM 212 CG2 THR A 23 -8.095 3.969 -6.345 1.00 12.14 C ATOM 0 H THR A 23 -6.082 1.805 -6.042 1.00 54.33 H new ATOM 0 HA THR A 23 -7.065 3.481 -3.936 1.00 21.31 H new ATOM 0 HB THR A 23 -9.299 2.881 -4.957 1.00 21.11 H new ATOM 0 HG1 THR A 23 -8.064 1.778 -7.205 1.00 63.41 H new ATOM 0 HG21 THR A 23 -8.900 4.089 -7.070 1.00 12.14 H new ATOM 0 HG22 THR A 23 -8.047 4.851 -5.706 1.00 12.14 H new ATOM 0 HG23 THR A 23 -7.148 3.850 -6.871 1.00 12.14 H new ATOM 220 N GLY A 24 -6.744 0.606 -3.074 1.00 73.13 N ATOM 221 CA GLY A 24 -7.053 -0.443 -2.120 1.00 55.32 C ATOM 222 C GLY A 24 -6.847 -1.829 -2.696 1.00 42.11 C ATOM 223 O GLY A 24 -7.745 -2.669 -2.646 1.00 73.33 O ATOM 0 H GLY A 24 -5.783 0.606 -3.415 1.00 73.13 H new ATOM 0 HA2 GLY A 24 -6.426 -0.323 -1.237 1.00 55.32 H new ATOM 0 HA3 GLY A 24 -8.087 -0.339 -1.793 1.00 55.32 H new ATOM 227 N TRP A 25 -5.662 -2.070 -3.244 1.00 42.13 N ATOM 228 CA TRP A 25 -5.341 -3.365 -3.834 1.00 40.25 C ATOM 229 C TRP A 25 -4.037 -3.913 -3.265 1.00 62.34 C ATOM 230 O TRP A 25 -3.228 -4.495 -3.990 1.00 72.52 O ATOM 231 CB TRP A 25 -5.236 -3.243 -5.355 1.00 73.25 C ATOM 232 CG TRP A 25 -3.850 -2.938 -5.834 1.00 31.24 C ATOM 233 CD1 TRP A 25 -3.058 -1.896 -5.442 1.00 42.03 C ATOM 234 CD2 TRP A 25 -3.092 -3.681 -6.795 1.00 2.03 C ATOM 235 NE1 TRP A 25 -1.853 -1.948 -6.102 1.00 15.52 N ATOM 236 CE2 TRP A 25 -1.849 -3.034 -6.936 1.00 1.40 C ATOM 237 CE3 TRP A 25 -3.341 -4.832 -7.547 1.00 20.11 C ATOM 238 CZ2 TRP A 25 -0.861 -3.499 -7.800 1.00 41.21 C ATOM 239 CZ3 TRP A 25 -2.360 -5.292 -8.404 1.00 22.20 C ATOM 240 CH2 TRP A 25 -1.132 -4.627 -8.525 1.00 74.42 C ATOM 0 H TRP A 25 -4.907 -1.386 -3.292 1.00 42.13 H new ATOM 0 HA TRP A 25 -6.144 -4.059 -3.587 1.00 40.25 H new ATOM 0 HB2 TRP A 25 -5.573 -4.174 -5.811 1.00 73.25 H new ATOM 0 HB3 TRP A 25 -5.911 -2.458 -5.696 1.00 73.25 H new ATOM 0 HD1 TRP A 25 -3.337 -1.143 -4.720 1.00 42.03 H new ATOM 0 HE1 TRP A 25 -1.086 -1.285 -5.989 1.00 15.52 H new ATOM 0 HE3 TRP A 25 -4.283 -5.353 -7.460 1.00 20.11 H new ATOM 0 HZ2 TRP A 25 0.085 -2.987 -7.894 1.00 41.21 H new ATOM 0 HZ3 TRP A 25 -2.542 -6.180 -8.991 1.00 22.20 H new ATOM 0 HH2 TRP A 25 -0.385 -5.013 -9.204 1.00 74.42 H new ATOM 251 N LEU A 26 -3.839 -3.727 -1.965 1.00 41.41 N ATOM 252 CA LEU A 26 -2.632 -4.204 -1.299 1.00 72.51 C ATOM 253 C LEU A 26 -2.941 -4.668 0.121 1.00 73.23 C ATOM 254 O LEU A 26 -3.967 -4.319 0.705 1.00 34.21 O ATOM 255 CB LEU A 26 -1.572 -3.102 -1.268 1.00 0.31 C ATOM 256 CG LEU A 26 -2.081 -1.690 -0.969 1.00 61.13 C ATOM 257 CD1 LEU A 26 -2.724 -1.082 -2.205 1.00 74.54 C ATOM 258 CD2 LEU A 26 -3.066 -1.713 0.191 1.00 24.13 C ATOM 0 H LEU A 26 -4.499 -3.249 -1.351 1.00 41.41 H new ATOM 0 HA LEU A 26 -2.247 -5.053 -1.864 1.00 72.51 H new ATOM 0 HB2 LEU A 26 -0.826 -3.364 -0.518 1.00 0.31 H new ATOM 0 HB3 LEU A 26 -1.064 -3.087 -2.232 1.00 0.31 H new ATOM 0 HG LEU A 26 -1.231 -1.070 -0.685 1.00 61.13 H new ATOM 0 HD11 LEU A 26 -3.080 -0.078 -1.973 1.00 74.54 H new ATOM 0 HD12 LEU A 26 -1.990 -1.030 -3.009 1.00 74.54 H new ATOM 0 HD13 LEU A 26 -3.564 -1.701 -2.520 1.00 74.54 H new ATOM 0 HD21 LEU A 26 -3.418 -0.701 0.390 1.00 24.13 H new ATOM 0 HD22 LEU A 26 -3.914 -2.348 -0.064 1.00 24.13 H new ATOM 0 HD23 LEU A 26 -2.573 -2.107 1.080 1.00 24.13 H new ATOM 270 N PRO A 27 -2.034 -5.474 0.691 1.00 2.03 N ATOM 271 CA PRO A 27 -2.186 -6.002 2.050 1.00 2.44 C ATOM 272 C PRO A 27 -2.036 -4.917 3.113 1.00 72.33 C ATOM 273 O PRO A 27 -2.061 -3.725 2.806 1.00 1.51 O ATOM 274 CB PRO A 27 -1.051 -7.022 2.164 1.00 13.25 C ATOM 275 CG PRO A 27 -0.026 -6.559 1.188 1.00 22.31 C ATOM 276 CD PRO A 27 -0.788 -5.931 0.054 1.00 65.01 C ATOM 0 HA PRO A 27 -3.176 -6.427 2.214 1.00 2.44 H new ATOM 0 HB2 PRO A 27 -0.648 -7.054 3.176 1.00 13.25 H new ATOM 0 HB3 PRO A 27 -1.397 -8.028 1.927 1.00 13.25 H new ATOM 0 HG2 PRO A 27 0.653 -5.841 1.647 1.00 22.31 H new ATOM 0 HG3 PRO A 27 0.582 -7.392 0.836 1.00 22.31 H new ATOM 0 HD2 PRO A 27 -0.237 -5.102 -0.390 1.00 65.01 H new ATOM 0 HD3 PRO A 27 -0.984 -6.647 -0.744 1.00 65.01 H new