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= -0.0338 USER MOD Single : A 23 THR OG1 : rot -88:sc= 1.28 USER MOD ----------------------------------------------------------------- ATOM 138 N GLY A 18 -1.368 6.719 -5.256 1.00 41.35 N ATOM 139 CA GLY A 18 -2.105 5.772 -6.072 1.00 52.23 C ATOM 140 C GLY A 18 -2.628 6.394 -7.352 1.00 54.41 C ATOM 141 O GLY A 18 -2.514 7.602 -7.555 1.00 64.42 O ATOM 0 HA2 GLY A 18 -1.459 4.929 -6.319 1.00 52.23 H new ATOM 0 HA3 GLY A 18 -2.941 5.375 -5.497 1.00 52.23 H new ATOM 145 N SER A 19 -3.204 5.565 -8.219 1.00 14.25 N ATOM 146 CA SER A 19 -3.741 6.039 -9.488 1.00 3.31 C ATOM 147 C SER A 19 -4.833 5.105 -9.998 1.00 41.03 C ATOM 148 O SER A 19 -5.787 5.539 -10.643 1.00 21.24 O ATOM 149 CB SER A 19 -2.625 6.155 -10.528 1.00 34.25 C ATOM 150 OG SER A 19 -1.365 5.841 -9.959 1.00 25.43 O ATOM 0 H SER A 19 -3.310 4.562 -8.064 1.00 14.25 H new ATOM 0 HA SER A 19 -4.177 7.024 -9.324 1.00 3.31 H new ATOM 0 HB2 SER A 19 -2.829 5.483 -11.362 1.00 34.25 H new ATOM 0 HB3 SER A 19 -2.603 7.167 -10.932 1.00 34.25 H new ATOM 0 HG SER A 19 -0.668 5.921 -10.643 1.00 25.43 H new ATOM 156 N GLY A 20 -4.686 3.817 -9.704 1.00 24.42 N ATOM 157 CA GLY A 20 -5.666 2.840 -10.141 1.00 31.54 C ATOM 158 C GLY A 20 -5.762 1.655 -9.200 1.00 50.52 C ATOM 159 O GLY A 20 -6.551 1.668 -8.255 1.00 15.10 O ATOM 0 H GLY A 20 -3.906 3.433 -9.171 1.00 24.42 H new ATOM 0 HA2 GLY A 20 -6.642 3.319 -10.219 1.00 31.54 H new ATOM 0 HA3 GLY A 20 -5.404 2.488 -11.139 1.00 31.54 H new ATOM 163 N TRP A 21 -4.961 0.629 -9.459 1.00 22.33 N ATOM 164 CA TRP A 21 -4.961 -0.570 -8.628 1.00 64.00 C ATOM 165 C TRP A 21 -4.726 -0.218 -7.163 1.00 5.02 C ATOM 166 O TRP A 21 -5.148 -0.944 -6.263 1.00 63.51 O ATOM 167 CB TRP A 21 -3.889 -1.550 -9.109 1.00 13.51 C ATOM 168 CG TRP A 21 -2.715 -0.876 -9.752 1.00 64.41 C ATOM 169 CD1 TRP A 21 -2.059 0.234 -9.303 1.00 54.01 C ATOM 170 CD2 TRP A 21 -2.059 -1.269 -10.963 1.00 44.45 C ATOM 171 NE1 TRP A 21 -1.036 0.556 -10.161 1.00 32.44 N ATOM 172 CE2 TRP A 21 -1.014 -0.351 -11.187 1.00 20.40 C ATOM 173 CE3 TRP A 21 -2.253 -2.307 -11.879 1.00 5.12 C ATOM 174 CZ2 TRP A 21 -0.168 -0.442 -12.289 1.00 35.44 C ATOM 175 CZ3 TRP A 21 -1.412 -2.395 -12.973 1.00 53.22 C ATOM 176 CH2 TRP A 21 -0.380 -1.468 -13.170 1.00 31.13 C ATOM 0 H TRP A 21 -4.303 0.602 -10.238 1.00 22.33 H new ATOM 0 HA TRP A 21 -5.940 -1.042 -8.716 1.00 64.00 H new ATOM 0 HB2 TRP A 21 -3.541 -2.141 -8.262 1.00 13.51 H new ATOM 0 HB3 TRP A 21 -4.335 -2.245 -9.821 1.00 13.51 H new ATOM 0 HD1 TRP A 21 -2.308 0.779 -8.405 1.00 54.01 H new ATOM 0 HE1 TRP A 21 -0.396 1.343 -10.052 1.00 32.44 H new ATOM 0 HE3 TRP A 21 -3.045 -3.027 -11.735 1.00 5.12 H new ATOM 0 HZ2 TRP A 21 0.628 0.272 -12.443 1.00 35.44 H new ATOM 0 HZ3 TRP A 21 -1.553 -3.192 -13.688 1.00 53.22 H new ATOM 0 HH2 TRP A 21 0.261 -1.565 -14.034 1.00 31.13 H new ATOM 187 N LEU A 22 -4.049 0.902 -6.931 1.00 23.33 N ATOM 188 CA LEU A 22 -3.757 1.351 -5.574 1.00 3.43 C ATOM 189 C LEU A 22 -5.032 1.786 -4.859 1.00 74.41 C ATOM 190 O LEU A 22 -4.988 2.271 -3.727 1.00 24.41 O ATOM 191 CB LEU A 22 -2.755 2.508 -5.603 1.00 61.24 C ATOM 192 CG LEU A 22 -1.332 2.151 -6.030 1.00 12.24 C ATOM 193 CD1 LEU A 22 -1.108 0.649 -5.945 1.00 53.33 C ATOM 194 CD2 LEU A 22 -1.055 2.654 -7.439 1.00 40.51 C ATOM 0 H LEU A 22 -3.693 1.515 -7.664 1.00 23.33 H new ATOM 0 HA LEU A 22 -3.322 0.515 -5.026 1.00 3.43 H new ATOM 0 HB2 LEU A 22 -3.134 3.274 -6.279 1.00 61.24 H new ATOM 0 HB3 LEU A 22 -2.714 2.952 -4.608 1.00 61.24 H new ATOM 0 HG LEU A 22 -0.637 2.640 -5.348 1.00 12.24 H new ATOM 0 HD11 LEU A 22 -0.089 0.415 -6.253 1.00 53.33 H new ATOM 0 HD12 LEU A 22 -1.262 0.316 -4.919 1.00 53.33 H new ATOM 0 HD13 LEU A 22 -1.812 0.138 -6.602 1.00 53.33 H new ATOM 0 HD21 LEU A 22 -0.037 2.391 -7.726 1.00 40.51 H new ATOM 0 HD22 LEU A 22 -1.758 2.195 -8.134 1.00 40.51 H new ATOM 0 HD23 LEU A 22 -1.171 3.737 -7.468 1.00 40.51 H new ATOM 206 N THR A 23 -6.168 1.605 -5.523 1.00 45.33 N ATOM 207 CA THR A 23 -7.457 1.977 -4.951 1.00 30.44 C ATOM 208 C THR A 23 -7.928 0.939 -3.939 1.00 4.41 C ATOM 209 O THR A 23 -9.099 0.913 -3.562 1.00 33.25 O ATOM 210 CB THR A 23 -8.531 2.138 -6.042 1.00 5.15 C ATOM 211 OG1 THR A 23 -8.579 0.963 -6.860 1.00 23.02 O ATOM 212 CG2 THR A 23 -8.243 3.354 -6.910 1.00 42.54 C ATOM 0 H THR A 23 -6.223 1.203 -6.459 1.00 45.33 H new ATOM 0 HA THR A 23 -7.316 2.934 -4.448 1.00 30.44 H new ATOM 0 HB THR A 23 -9.495 2.280 -5.553 1.00 5.15 H new ATOM 0 HG1 THR A 23 -7.941 1.052 -7.598 1.00 23.02 H new ATOM 0 HG21 THR A 23 -9.015 3.447 -7.674 1.00 42.54 H new ATOM 0 HG22 THR A 23 -8.236 4.250 -6.290 1.00 42.54 H new ATOM 0 HG23 THR A 23 -7.271 3.237 -7.389 1.00 42.54 H new ATOM 220 N GLY A 24 -7.008 0.085 -3.501 1.00 4.20 N ATOM 221 CA GLY A 24 -7.350 -0.942 -2.535 1.00 33.15 C ATOM 222 C GLY A 24 -7.115 -2.341 -3.070 1.00 72.32 C ATOM 223 O GLY A 24 -8.018 -3.178 -3.052 1.00 71.44 O ATOM 0 H GLY A 24 -6.032 0.086 -3.798 1.00 4.20 H new ATOM 0 HA2 GLY A 24 -6.759 -0.798 -1.631 1.00 33.15 H new ATOM 0 HA3 GLY A 24 -8.397 -0.836 -2.251 1.00 33.15 H new ATOM 227 N TRP A 25 -5.903 -2.595 -3.549 1.00 54.42 N ATOM 228 CA TRP A 25 -5.554 -3.903 -4.092 1.00 64.25 C ATOM 229 C TRP A 25 -4.303 -4.456 -3.421 1.00 0.14 C ATOM 230 O TRP A 25 -3.461 -5.078 -4.070 1.00 61.32 O ATOM 231 CB TRP A 25 -5.337 -3.808 -5.604 1.00 41.15 C ATOM 232 CG TRP A 25 -3.924 -3.485 -5.982 1.00 40.11 C ATOM 233 CD1 TRP A 25 -3.182 -2.422 -5.554 1.00 40.44 C ATOM 234 CD2 TRP A 25 -3.082 -4.233 -6.867 1.00 43.15 C ATOM 235 NE1 TRP A 25 -1.931 -2.462 -6.119 1.00 41.11 N ATOM 236 CE2 TRP A 25 -1.844 -3.563 -6.928 1.00 71.20 C ATOM 237 CE3 TRP A 25 -3.253 -5.402 -7.612 1.00 21.02 C ATOM 238 CZ2 TRP A 25 -0.786 -4.026 -7.705 1.00 21.41 C ATOM 239 CZ3 TRP A 25 -2.202 -5.860 -8.383 1.00 14.13 C ATOM 240 CH2 TRP A 25 -0.981 -5.174 -8.424 1.00 33.42 C ATOM 0 H TRP A 25 -5.145 -1.913 -3.573 1.00 54.42 H new ATOM 0 HA TRP A 25 -6.381 -4.584 -3.892 1.00 64.25 H new ATOM 0 HB2 TRP A 25 -5.622 -4.754 -6.065 1.00 41.15 H new ATOM 0 HB3 TRP A 25 -5.998 -3.043 -6.011 1.00 41.15 H new ATOM 0 HD1 TRP A 25 -3.528 -1.661 -4.871 1.00 40.44 H new ATOM 0 HE1 TRP A 25 -1.187 -1.782 -5.961 1.00 41.11 H new ATOM 0 HE3 TRP A 25 -4.190 -5.938 -7.586 1.00 21.02 H new ATOM 0 HZ2 TRP A 25 0.155 -3.498 -7.739 1.00 21.41 H new ATOM 0 HZ3 TRP A 25 -2.324 -6.762 -8.964 1.00 14.13 H new ATOM 0 HH2 TRP A 25 -0.178 -5.559 -9.035 1.00 33.42 H new ATOM 251 N LEU A 26 -4.185 -4.225 -2.118 1.00 11.14 N ATOM 252 CA LEU A 26 -3.034 -4.702 -1.358 1.00 13.20 C ATOM 253 C LEU A 26 -3.362 -4.787 0.129 1.00 11.05 C ATOM 254 O LEU A 26 -4.276 -4.131 0.628 1.00 42.42 O ATOM 255 CB LEU A 26 -1.836 -3.776 -1.575 1.00 24.54 C ATOM 256 CG LEU A 26 -2.073 -2.293 -1.289 1.00 1.44 C ATOM 257 CD1 LEU A 26 -0.807 -1.645 -0.748 1.00 4.04 C ATOM 258 CD2 LEU A 26 -2.547 -1.576 -2.545 1.00 22.44 C ATOM 0 H LEU A 26 -4.871 -3.711 -1.566 1.00 11.14 H new ATOM 0 HA LEU A 26 -2.783 -5.701 -1.714 1.00 13.20 H new ATOM 0 HB2 LEU A 26 -1.017 -4.121 -0.944 1.00 24.54 H new ATOM 0 HB3 LEU A 26 -1.506 -3.878 -2.609 1.00 24.54 H new ATOM 0 HG LEU A 26 -2.852 -2.209 -0.531 1.00 1.44 H new ATOM 0 HD11 LEU A 26 -0.994 -0.590 -0.550 1.00 4.04 H new ATOM 0 HD12 LEU A 26 -0.511 -2.141 0.177 1.00 4.04 H new ATOM 0 HD13 LEU A 26 -0.007 -1.740 -1.482 1.00 4.04 H new ATOM 0 HD21 LEU A 26 -2.711 -0.522 -2.322 1.00 22.44 H new ATOM 0 HD22 LEU A 26 -1.791 -1.669 -3.324 1.00 22.44 H new ATOM 0 HD23 LEU A 26 -3.480 -2.023 -2.889 1.00 22.44 H new ATOM 270 N PRO A 27 -2.595 -5.614 0.858 1.00 44.34 N ATOM 271 CA PRO A 27 -2.784 -5.802 2.299 1.00 14.23 C ATOM 272 C PRO A 27 -2.387 -4.568 3.102 1.00 20.45 C ATOM 273 O PRO A 27 -2.217 -3.481 2.548 1.00 53.24 O ATOM 274 CB PRO A 27 -1.856 -6.975 2.627 1.00 53.01 C ATOM 275 CG PRO A 27 -0.806 -6.935 1.570 1.00 51.51 C ATOM 276 CD PRO A 27 -1.487 -6.426 0.330 1.00 34.42 C ATOM 0 HA PRO A 27 -3.828 -5.982 2.553 1.00 14.23 H new ATOM 0 HB2 PRO A 27 -1.421 -6.870 3.621 1.00 53.01 H new ATOM 0 HB3 PRO A 27 -2.395 -7.922 2.614 1.00 53.01 H new ATOM 0 HG2 PRO A 27 0.016 -6.281 1.861 1.00 51.51 H new ATOM 0 HG3 PRO A 27 -0.381 -7.925 1.404 1.00 51.51 H new ATOM 0 HD2 PRO A 27 -0.811 -5.832 -0.285 1.00 34.42 H new ATOM 0 HD3 PRO A 27 -1.849 -7.243 -0.294 1.00 34.42 H new