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 -98:sc= 1.2 USER MOD ----------------------------------------------------------------- ATOM 138 N GLY A 18 -1.233 7.358 -4.089 1.00 62.04 N ATOM 139 CA GLY A 18 -1.778 6.473 -5.102 1.00 71.42 C ATOM 140 C GLY A 18 -2.304 7.226 -6.307 1.00 74.54 C ATOM 141 O GLY A 18 -2.160 8.445 -6.397 1.00 72.31 O ATOM 0 HA2 GLY A 18 -1.006 5.774 -5.423 1.00 71.42 H new ATOM 0 HA3 GLY A 18 -2.583 5.881 -4.668 1.00 71.42 H new ATOM 145 N SER A 19 -2.915 6.498 -7.238 1.00 0.25 N ATOM 146 CA SER A 19 -3.460 7.104 -8.446 1.00 32.00 C ATOM 147 C SER A 19 -4.573 6.241 -9.033 1.00 2.34 C ATOM 148 O SER A 19 -5.532 6.752 -9.609 1.00 42.22 O ATOM 149 CB SER A 19 -2.354 7.305 -9.485 1.00 5.25 C ATOM 150 OG SER A 19 -2.260 6.190 -10.353 1.00 21.32 O ATOM 0 H SER A 19 -3.044 5.488 -7.178 1.00 0.25 H new ATOM 0 HA SER A 19 -3.879 8.074 -8.178 1.00 32.00 H new ATOM 0 HB2 SER A 19 -2.556 8.205 -10.065 1.00 5.25 H new ATOM 0 HB3 SER A 19 -1.400 7.458 -8.980 1.00 5.25 H new ATOM 0 HG SER A 19 -1.548 6.344 -11.008 1.00 21.32 H new ATOM 156 N GLY A 20 -4.436 4.927 -8.882 1.00 44.31 N ATOM 157 CA GLY A 20 -5.436 4.013 -9.402 1.00 43.03 C ATOM 158 C GLY A 20 -5.555 2.751 -8.570 1.00 51.43 C ATOM 159 O GLY A 20 -6.410 2.659 -7.689 1.00 35.30 O ATOM 0 H GLY A 20 -3.651 4.480 -8.409 1.00 44.31 H new ATOM 0 HA2 GLY A 20 -6.402 4.516 -9.434 1.00 43.03 H new ATOM 0 HA3 GLY A 20 -5.182 3.746 -10.428 1.00 43.03 H new ATOM 163 N TRP A 21 -4.699 1.776 -8.851 1.00 44.43 N ATOM 164 CA TRP A 21 -4.714 0.513 -8.123 1.00 63.21 C ATOM 165 C TRP A 21 -4.445 0.735 -6.639 1.00 50.50 C ATOM 166 O TRP A 21 -4.858 -0.063 -5.796 1.00 44.32 O ATOM 167 CB TRP A 21 -3.672 -0.446 -8.703 1.00 74.22 C ATOM 168 CG TRP A 21 -2.483 0.252 -9.290 1.00 63.25 C ATOM 169 CD1 TRP A 21 -1.798 1.301 -8.747 1.00 30.22 C ATOM 170 CD2 TRP A 21 -1.841 -0.048 -10.534 1.00 3.41 C ATOM 171 NE1 TRP A 21 -0.769 1.671 -9.577 1.00 11.41 N ATOM 172 CE2 TRP A 21 -0.773 0.860 -10.680 1.00 64.52 C ATOM 173 CE3 TRP A 21 -2.063 -0.994 -11.537 1.00 63.33 C ATOM 174 CZ2 TRP A 21 0.068 0.845 -11.790 1.00 15.34 C ATOM 175 CZ3 TRP A 21 -1.227 -1.006 -12.638 1.00 22.42 C ATOM 176 CH2 TRP A 21 -0.171 -0.092 -12.757 1.00 34.44 C ATOM 0 H TRP A 21 -3.986 1.836 -9.578 1.00 44.43 H new ATOM 0 HA TRP A 21 -5.705 0.073 -8.232 1.00 63.21 H new ATOM 0 HB2 TRP A 21 -3.336 -1.123 -7.918 1.00 74.22 H new ATOM 0 HB3 TRP A 21 -4.141 -1.058 -9.473 1.00 74.22 H new ATOM 0 HD1 TRP A 21 -2.031 1.771 -7.803 1.00 30.22 H new ATOM 0 HE1 TRP A 21 -0.108 2.428 -9.400 1.00 11.41 H new ATOM 0 HE3 TRP A 21 -2.873 -1.703 -11.454 1.00 63.33 H new ATOM 0 HZ2 TRP A 21 0.881 1.549 -11.884 1.00 15.34 H new ATOM 0 HZ3 TRP A 21 -1.390 -1.732 -13.420 1.00 22.42 H new ATOM 0 HH2 TRP A 21 0.466 -0.128 -13.629 1.00 34.44 H new ATOM 187 N LEU A 22 -3.753 1.826 -6.325 1.00 35.43 N ATOM 188 CA LEU A 22 -3.431 2.154 -4.941 1.00 11.11 C ATOM 189 C LEU A 22 -4.688 2.533 -4.164 1.00 1.52 C ATOM 190 O LEU A 22 -4.616 2.924 -2.998 1.00 21.33 O ATOM 191 CB LEU A 22 -2.421 3.302 -4.891 1.00 12.33 C ATOM 192 CG LEU A 22 -1.007 2.972 -5.369 1.00 3.21 C ATOM 193 CD1 LEU A 22 -0.792 1.467 -5.403 1.00 1.35 C ATOM 194 CD2 LEU A 22 -0.752 3.581 -6.740 1.00 43.23 C ATOM 0 H LEU A 22 -3.405 2.497 -7.010 1.00 35.43 H new ATOM 0 HA LEU A 22 -2.992 1.271 -4.477 1.00 11.11 H new ATOM 0 HB2 LEU A 22 -2.805 4.124 -5.495 1.00 12.33 H new ATOM 0 HB3 LEU A 22 -2.361 3.662 -3.864 1.00 12.33 H new ATOM 0 HG LEU A 22 -0.296 3.403 -4.664 1.00 3.21 H new ATOM 0 HD11 LEU A 22 0.220 1.252 -5.746 1.00 1.35 H new ATOM 0 HD12 LEU A 22 -0.931 1.057 -4.403 1.00 1.35 H new ATOM 0 HD13 LEU A 22 -1.510 1.012 -6.085 1.00 1.35 H new ATOM 0 HD21 LEU A 22 0.259 3.336 -7.065 1.00 43.23 H new ATOM 0 HD22 LEU A 22 -1.470 3.180 -7.455 1.00 43.23 H new ATOM 0 HD23 LEU A 22 -0.863 4.664 -6.683 1.00 43.23 H new ATOM 206 N THR A 23 -5.839 2.415 -4.817 1.00 13.11 N ATOM 207 CA THR A 23 -7.112 2.743 -4.188 1.00 14.41 C ATOM 208 C THR A 23 -7.555 1.642 -3.233 1.00 24.44 C ATOM 209 O THR A 23 -8.715 1.586 -2.827 1.00 5.40 O ATOM 210 CB THR A 23 -8.216 2.971 -5.238 1.00 52.02 C ATOM 211 OG1 THR A 23 -8.290 1.846 -6.121 1.00 75.25 O ATOM 212 CG2 THR A 23 -7.947 4.235 -6.041 1.00 73.10 C ATOM 0 H THR A 23 -5.916 2.094 -5.782 1.00 13.11 H new ATOM 0 HA THR A 23 -6.958 3.665 -3.627 1.00 14.41 H new ATOM 0 HB THR A 23 -9.166 3.087 -4.716 1.00 52.02 H new ATOM 0 HG1 THR A 23 -7.799 2.044 -6.945 1.00 75.25 H new ATOM 0 HG21 THR A 23 -8.740 4.375 -6.776 1.00 73.10 H new ATOM 0 HG22 THR A 23 -7.919 5.093 -5.370 1.00 73.10 H new ATOM 0 HG23 THR A 23 -6.989 4.144 -6.553 1.00 73.10 H new ATOM 220 N GLY A 24 -6.622 0.764 -2.876 1.00 3.13 N ATOM 221 CA GLY A 24 -6.936 -0.325 -1.969 1.00 45.42 C ATOM 222 C GLY A 24 -6.700 -1.685 -2.595 1.00 24.41 C ATOM 223 O GLY A 24 -7.589 -2.538 -2.595 1.00 24.10 O ATOM 0 H GLY A 24 -5.655 0.788 -3.199 1.00 3.13 H new ATOM 0 HA2 GLY A 24 -6.328 -0.232 -1.069 1.00 45.42 H new ATOM 0 HA3 GLY A 24 -7.978 -0.247 -1.659 1.00 45.42 H new ATOM 227 N TRP A 25 -5.502 -1.890 -3.131 1.00 12.44 N ATOM 228 CA TRP A 25 -5.154 -3.156 -3.764 1.00 44.12 C ATOM 229 C TRP A 25 -3.850 -3.708 -3.198 1.00 31.44 C ATOM 230 O TRP A 25 -3.021 -4.247 -3.933 1.00 13.05 O ATOM 231 CB TRP A 25 -5.030 -2.975 -5.278 1.00 71.43 C ATOM 232 CG TRP A 25 -3.641 -2.636 -5.725 1.00 31.24 C ATOM 233 CD1 TRP A 25 -2.867 -1.601 -5.281 1.00 72.40 C ATOM 234 CD2 TRP A 25 -2.861 -3.331 -6.703 1.00 74.31 C ATOM 235 NE1 TRP A 25 -1.653 -1.612 -5.925 1.00 32.45 N ATOM 236 CE2 TRP A 25 -1.625 -2.664 -6.802 1.00 22.12 C ATOM 237 CE3 TRP A 25 -3.086 -4.454 -7.504 1.00 65.03 C ATOM 238 CZ2 TRP A 25 -0.620 -3.082 -7.671 1.00 20.44 C ATOM 239 CZ3 TRP A 25 -2.088 -4.868 -8.367 1.00 32.43 C ATOM 240 CH2 TRP A 25 -0.867 -4.184 -8.443 1.00 30.11 C ATOM 0 H TRP A 25 -4.755 -1.195 -3.140 1.00 12.44 H new ATOM 0 HA TRP A 25 -5.951 -3.870 -3.554 1.00 44.12 H new ATOM 0 HB2 TRP A 25 -5.349 -3.892 -5.773 1.00 71.43 H new ATOM 0 HB3 TRP A 25 -5.710 -2.186 -5.599 1.00 71.43 H new ATOM 0 HD1 TRP A 25 -3.165 -0.880 -4.534 1.00 72.40 H new ATOM 0 HE1 TRP A 25 -0.896 -0.945 -5.774 1.00 32.45 H new ATOM 0 HE3 TRP A 25 -4.023 -4.989 -7.450 1.00 65.03 H new ATOM 0 HZ2 TRP A 25 0.321 -2.555 -7.733 1.00 20.44 H new ATOM 0 HZ3 TRP A 25 -2.252 -5.733 -8.993 1.00 32.43 H new ATOM 0 HH2 TRP A 25 -0.106 -4.534 -9.125 1.00 30.11 H new ATOM 251 N LEU A 26 -3.674 -3.571 -1.888 1.00 51.24 N ATOM 252 CA LEU A 26 -2.471 -4.056 -1.223 1.00 61.13 C ATOM 253 C LEU A 26 -2.795 -4.587 0.170 1.00 23.12 C ATOM 254 O LEU A 26 -3.836 -4.280 0.752 1.00 42.50 O ATOM 255 CB LEU A 26 -1.431 -2.938 -1.127 1.00 24.13 C ATOM 256 CG LEU A 26 -1.970 -1.549 -0.782 1.00 44.15 C ATOM 257 CD1 LEU A 26 -2.600 -0.903 -2.007 1.00 4.53 C ATOM 258 CD2 LEU A 26 -2.977 -1.634 0.355 1.00 45.20 C ATOM 0 H LEU A 26 -4.350 -3.128 -1.266 1.00 51.24 H new ATOM 0 HA LEU A 26 -2.062 -4.873 -1.817 1.00 61.13 H new ATOM 0 HB2 LEU A 26 -0.695 -3.218 -0.374 1.00 24.13 H new ATOM 0 HB3 LEU A 26 -0.905 -2.876 -2.080 1.00 24.13 H new ATOM 0 HG LEU A 26 -1.136 -0.927 -0.456 1.00 44.15 H new ATOM 0 HD11 LEU A 26 -2.978 0.085 -1.743 1.00 4.53 H new ATOM 0 HD12 LEU A 26 -1.851 -0.807 -2.793 1.00 4.53 H new ATOM 0 HD13 LEU A 26 -3.422 -1.523 -2.363 1.00 4.53 H new ATOM 0 HD21 LEU A 26 -3.349 -0.636 0.586 1.00 45.20 H new ATOM 0 HD22 LEU A 26 -3.809 -2.272 0.057 1.00 45.20 H new ATOM 0 HD23 LEU A 26 -2.495 -2.055 1.237 1.00 45.20 H new ATOM 270 N PRO A 27 -1.882 -5.401 0.720 1.00 24.34 N ATOM 271 CA PRO A 27 -2.047 -5.989 2.053 1.00 5.24 C ATOM 272 C PRO A 27 -1.934 -4.950 3.163 1.00 5.12 C ATOM 273 O PRO A 27 -1.978 -3.746 2.909 1.00 43.43 O ATOM 274 CB PRO A 27 -0.896 -6.994 2.143 1.00 63.45 C ATOM 275 CG PRO A 27 0.137 -6.472 1.204 1.00 10.43 C ATOM 276 CD PRO A 27 -0.617 -5.809 0.085 1.00 74.45 C ATOM 0 HA PRO A 27 -3.033 -6.436 2.181 1.00 5.24 H new ATOM 0 HB2 PRO A 27 -0.509 -7.062 3.160 1.00 63.45 H new ATOM 0 HB3 PRO A 27 -1.221 -7.995 1.858 1.00 63.45 H new ATOM 0 HG2 PRO A 27 0.796 -5.763 1.704 1.00 10.43 H new ATOM 0 HG3 PRO A 27 0.765 -7.279 0.827 1.00 10.43 H new ATOM 0 HD2 PRO A 27 -0.073 -4.953 -0.314 1.00 74.45 H new ATOM 0 HD3 PRO A 27 -0.787 -6.494 -0.746 1.00 74.45 H new