USER MOD reduce.3.24.130724 H: found=0, std=0, add=97, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 97 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 321 TYR OH : rot 180:sc= 0 USER MOD Single : A 322 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 107 N PRO A 314 1.963 -1.960 1.545 1.00 0.00 N ATOM 108 CA PRO A 314 2.870 -1.913 0.367 1.00 0.00 C ATOM 109 C PRO A 314 3.622 -0.575 0.306 1.00 0.00 C ATOM 110 O PRO A 314 3.503 0.260 1.184 1.00 0.00 O ATOM 111 CB PRO A 314 1.924 -2.054 -0.820 1.00 0.00 C ATOM 112 CG PRO A 314 0.597 -1.562 -0.331 1.00 0.00 C ATOM 113 CD PRO A 314 0.557 -1.762 1.163 1.00 0.00 C ATOM 0 HA PRO A 314 3.637 -2.687 0.394 1.00 0.00 H new ATOM 0 HB2 PRO A 314 2.271 -1.468 -1.671 1.00 0.00 H new ATOM 0 HB3 PRO A 314 1.861 -3.091 -1.151 1.00 0.00 H new ATOM 0 HG2 PRO A 314 0.464 -0.509 -0.580 1.00 0.00 H new ATOM 0 HG3 PRO A 314 -0.214 -2.108 -0.812 1.00 0.00 H new ATOM 0 HD2 PRO A 314 0.126 -0.897 1.668 1.00 0.00 H new ATOM 0 HD3 PRO A 314 -0.053 -2.625 1.432 1.00 0.00 H new ATOM 121 N ILE A 315 4.395 -0.368 -0.733 1.00 0.00 N ATOM 122 CA ILE A 315 5.159 0.913 -0.865 1.00 0.00 C ATOM 123 C ILE A 315 4.449 1.855 -1.840 1.00 0.00 C ATOM 124 O ILE A 315 4.330 3.038 -1.587 1.00 0.00 O ATOM 125 CB ILE A 315 6.540 0.521 -1.405 1.00 0.00 C ATOM 126 CG1 ILE A 315 7.162 -0.559 -0.513 1.00 0.00 C ATOM 127 CG2 ILE A 315 7.454 1.749 -1.416 1.00 0.00 C ATOM 128 CD1 ILE A 315 7.496 -1.784 -1.363 1.00 0.00 C ATOM 0 H ILE A 315 4.530 -1.031 -1.496 1.00 0.00 H new ATOM 0 HA ILE A 315 5.237 1.437 0.088 1.00 0.00 H new ATOM 0 HB ILE A 315 6.428 0.135 -2.418 1.00 0.00 H new ATOM 0 HG12 ILE A 315 8.064 -0.177 -0.035 1.00 0.00 H new ATOM 0 HG13 ILE A 315 6.470 -0.832 0.284 1.00 0.00 H new ATOM 0 HG21 ILE A 315 8.435 1.469 -1.800 1.00 0.00 H new ATOM 0 HG22 ILE A 315 7.021 2.519 -2.054 1.00 0.00 H new ATOM 0 HG23 ILE A 315 7.558 2.134 -0.402 1.00 0.00 H new ATOM 0 HD11 ILE A 315 7.939 -2.555 -0.732 1.00 0.00 H new ATOM 0 HD12 ILE A 315 6.585 -2.169 -1.821 1.00 0.00 H new ATOM 0 HD13 ILE A 315 8.203 -1.503 -2.144 1.00 0.00 H new ATOM 140 N TRP A 316 3.975 1.338 -2.946 1.00 0.00 N ATOM 141 CA TRP A 316 3.266 2.204 -3.944 1.00 0.00 C ATOM 142 C TRP A 316 2.030 2.857 -3.308 1.00 0.00 C ATOM 143 O TRP A 316 1.621 3.932 -3.699 1.00 0.00 O ATOM 144 CB TRP A 316 2.879 1.274 -5.110 1.00 0.00 C ATOM 145 CG TRP A 316 1.837 0.282 -4.680 1.00 0.00 C ATOM 146 CD1 TRP A 316 2.094 -0.949 -4.180 1.00 0.00 C ATOM 147 CD2 TRP A 316 0.385 0.411 -4.718 1.00 0.00 C ATOM 148 NE1 TRP A 316 0.895 -1.578 -3.902 1.00 0.00 N ATOM 149 CE2 TRP A 316 -0.186 -0.781 -4.217 1.00 0.00 C ATOM 150 CE3 TRP A 316 -0.481 1.439 -5.132 1.00 0.00 C ATOM 151 CZ2 TRP A 316 -1.570 -0.949 -4.130 1.00 0.00 C ATOM 152 CZ3 TRP A 316 -1.873 1.274 -5.046 1.00 0.00 C ATOM 153 CH2 TRP A 316 -2.416 0.082 -4.546 1.00 0.00 C ATOM 0 H TRP A 316 4.047 0.354 -3.203 1.00 0.00 H new ATOM 0 HA TRP A 316 3.897 3.022 -4.293 1.00 0.00 H new ATOM 0 HB2 TRP A 316 2.501 1.867 -5.943 1.00 0.00 H new ATOM 0 HB3 TRP A 316 3.763 0.747 -5.469 1.00 0.00 H new ATOM 0 HD1 TRP A 316 3.076 -1.371 -4.024 1.00 0.00 H new ATOM 0 HE1 TRP A 316 0.819 -2.517 -3.511 1.00 0.00 H new ATOM 0 HE3 TRP A 316 -0.073 2.361 -5.519 1.00 0.00 H new ATOM 0 HZ2 TRP A 316 -1.983 -1.869 -3.744 1.00 0.00 H new ATOM 0 HZ3 TRP A 316 -2.529 2.070 -5.367 1.00 0.00 H new ATOM 0 HH2 TRP A 316 -3.487 -0.039 -4.482 1.00 0.00 H new ATOM 164 N ALA A 317 1.454 2.225 -2.315 1.00 0.00 N ATOM 165 CA ALA A 317 0.266 2.818 -1.632 1.00 0.00 C ATOM 166 C ALA A 317 0.663 3.231 -0.209 1.00 0.00 C ATOM 167 O ALA A 317 0.276 2.610 0.765 1.00 0.00 O ATOM 168 CB ALA A 317 -0.785 1.704 -1.608 1.00 0.00 C ATOM 0 H ALA A 317 1.757 1.323 -1.949 1.00 0.00 H new ATOM 0 HA ALA A 317 -0.116 3.706 -2.136 1.00 0.00 H new ATOM 0 HB1 ALA A 317 -1.689 2.067 -1.119 1.00 0.00 H new ATOM 0 HB2 ALA A 317 -1.020 1.403 -2.629 1.00 0.00 H new ATOM 0 HB3 ALA A 317 -0.395 0.847 -1.058 1.00 0.00 H new ATOM 174 N ARG A 318 1.447 4.273 -0.090 1.00 0.00 N ATOM 175 CA ARG A 318 1.895 4.738 1.253 1.00 0.00 C ATOM 176 C ARG A 318 1.645 6.240 1.413 1.00 0.00 C ATOM 177 O ARG A 318 1.416 6.937 0.441 1.00 0.00 O ATOM 178 CB ARG A 318 3.402 4.463 1.273 1.00 0.00 C ATOM 179 CG ARG A 318 3.702 3.251 2.153 1.00 0.00 C ATOM 180 CD ARG A 318 5.162 2.837 1.956 1.00 0.00 C ATOM 181 NE ARG A 318 5.920 3.564 3.014 1.00 0.00 N ATOM 182 CZ ARG A 318 6.304 2.928 4.088 1.00 0.00 C ATOM 183 NH1 ARG A 318 5.504 2.847 5.119 1.00 0.00 N ATOM 184 NH2 ARG A 318 7.487 2.373 4.127 1.00 0.00 N ATOM 0 H ARG A 318 1.797 4.824 -0.874 1.00 0.00 H new ATOM 0 HA ARG A 318 1.361 4.235 2.059 1.00 0.00 H new ATOM 0 HB2 ARG A 318 3.760 4.284 0.259 1.00 0.00 H new ATOM 0 HB3 ARG A 318 3.934 5.337 1.650 1.00 0.00 H new ATOM 0 HG2 ARG A 318 3.518 3.492 3.200 1.00 0.00 H new ATOM 0 HG3 ARG A 318 3.039 2.425 1.894 1.00 0.00 H new ATOM 0 HD2 ARG A 318 5.282 1.758 2.056 1.00 0.00 H new ATOM 0 HD3 ARG A 318 5.517 3.107 0.961 1.00 0.00 H new ATOM 0 HE ARG A 318 6.138 4.554 2.900 1.00 0.00 H new ATOM 0 HH11 ARG A 318 4.581 3.280 5.084 1.00 0.00 H new ATOM 0 HH12 ARG A 318 5.803 2.351 5.958 1.00 0.00 H new ATOM 0 HH21 ARG A 318 8.107 2.437 3.320 1.00 0.00 H new ATOM 0 HH22 ARG A 318 7.790 1.876 4.965 1.00 0.00 H new ATOM 198 N PRO A 319 1.735 6.697 2.639 1.00 0.00 N ATOM 199 CA PRO A 319 1.556 8.141 2.928 1.00 0.00 C ATOM 200 C PRO A 319 2.805 8.919 2.490 1.00 0.00 C ATOM 201 O PRO A 319 2.721 10.031 2.004 1.00 0.00 O ATOM 202 CB PRO A 319 1.390 8.185 4.444 1.00 0.00 C ATOM 203 CG PRO A 319 2.072 6.952 4.949 1.00 0.00 C ATOM 204 CD PRO A 319 2.001 5.918 3.857 1.00 0.00 C ATOM 0 HA PRO A 319 0.712 8.589 2.403 1.00 0.00 H new ATOM 0 HB2 PRO A 319 1.841 9.084 4.864 1.00 0.00 H new ATOM 0 HB3 PRO A 319 0.337 8.196 4.725 1.00 0.00 H new ATOM 0 HG2 PRO A 319 3.109 7.166 5.208 1.00 0.00 H new ATOM 0 HG3 PRO A 319 1.586 6.588 5.854 1.00 0.00 H new ATOM 0 HD2 PRO A 319 2.933 5.359 3.777 1.00 0.00 H new ATOM 0 HD3 PRO A 319 1.210 5.193 4.046 1.00 0.00 H new ATOM 212 N ASP A 320 3.962 8.327 2.660 1.00 0.00 N ATOM 213 CA ASP A 320 5.237 8.997 2.262 1.00 0.00 C ATOM 214 C ASP A 320 5.936 8.188 1.156 1.00 0.00 C ATOM 215 O ASP A 320 7.145 8.039 1.154 1.00 0.00 O ATOM 216 CB ASP A 320 6.088 9.018 3.539 1.00 0.00 C ATOM 217 CG ASP A 320 5.430 9.921 4.588 1.00 0.00 C ATOM 218 OD1 ASP A 320 5.670 11.116 4.548 1.00 0.00 O ATOM 219 OD2 ASP A 320 4.698 9.399 5.414 1.00 0.00 O ATOM 0 H ASP A 320 4.077 7.397 3.063 1.00 0.00 H new ATOM 0 HA ASP A 320 5.075 9.999 1.866 1.00 0.00 H new ATOM 0 HB2 ASP A 320 6.195 8.007 3.932 1.00 0.00 H new ATOM 0 HB3 ASP A 320 7.091 9.380 3.312 1.00 0.00 H new ATOM 224 N TYR A 321 5.178 7.658 0.219 1.00 0.00 N ATOM 225 CA TYR A 321 5.779 6.850 -0.890 1.00 0.00 C ATOM 226 C TYR A 321 6.884 7.640 -1.608 1.00 0.00 C ATOM 227 O TYR A 321 6.822 8.850 -1.732 1.00 0.00 O ATOM 228 CB TYR A 321 4.608 6.556 -1.844 1.00 0.00 C ATOM 229 CG TYR A 321 5.117 5.946 -3.136 1.00 0.00 C ATOM 230 CD1 TYR A 321 5.955 4.824 -3.105 1.00 0.00 C ATOM 231 CD2 TYR A 321 4.745 6.504 -4.367 1.00 0.00 C ATOM 232 CE1 TYR A 321 6.421 4.263 -4.299 1.00 0.00 C ATOM 233 CE2 TYR A 321 5.212 5.943 -5.561 1.00 0.00 C ATOM 234 CZ TYR A 321 6.050 4.822 -5.527 1.00 0.00 C ATOM 235 OH TYR A 321 6.509 4.268 -6.703 1.00 0.00 O ATOM 0 H TYR A 321 4.163 7.753 0.177 1.00 0.00 H new ATOM 0 HA TYR A 321 6.248 5.937 -0.523 1.00 0.00 H new ATOM 0 HB2 TYR A 321 3.904 5.875 -1.366 1.00 0.00 H new ATOM 0 HB3 TYR A 321 4.066 7.477 -2.058 1.00 0.00 H new ATOM 0 HD1 TYR A 321 6.242 4.391 -2.158 1.00 0.00 H new ATOM 0 HD2 TYR A 321 4.097 7.368 -4.394 1.00 0.00 H new ATOM 0 HE1 TYR A 321 7.067 3.398 -4.273 1.00 0.00 H new ATOM 0 HE2 TYR A 321 4.926 6.375 -6.509 1.00 0.00 H new ATOM 0 HH TYR A 321 6.157 4.776 -7.463 1.00 0.00 H new ATOM 245 N ASN A 322 7.888 6.949 -2.082 1.00 0.00 N ATOM 246 CA ASN A 322 9.013 7.623 -2.804 1.00 0.00 C ATOM 247 C ASN A 322 8.499 8.251 -4.111 1.00 0.00 C ATOM 248 O ASN A 322 7.384 7.990 -4.523 1.00 0.00 O ATOM 249 CB ASN A 322 10.017 6.503 -3.104 1.00 0.00 C ATOM 250 CG ASN A 322 10.628 5.990 -1.795 1.00 0.00 C ATOM 251 OD1 ASN A 322 11.325 6.716 -1.112 1.00 0.00 O ATOM 252 ND2 ASN A 322 10.396 4.763 -1.415 1.00 0.00 N ATOM 0 H ASN A 322 7.979 5.936 -2.000 1.00 0.00 H new ATOM 0 HA ASN A 322 9.461 8.426 -2.219 1.00 0.00 H new ATOM 0 HB2 ASN A 322 9.520 5.687 -3.628 1.00 0.00 H new ATOM 0 HB3 ASN A 322 10.803 6.873 -3.762 1.00 0.00 H new ATOM 0 HD21 ASN A 322 10.799 4.413 -0.546 1.00 0.00 H new ATOM 0 HD22 ASN A 322 9.812 4.154 -1.987 1.00 0.00 H new ATOM 259 N PRO A 323 9.330 9.058 -4.730 1.00 0.00 N ATOM 260 CA PRO A 323 8.938 9.721 -6.003 1.00 0.00 C ATOM 261 C PRO A 323 8.824 8.685 -7.132 1.00 0.00 C ATOM 262 O PRO A 323 9.669 7.819 -7.262 1.00 0.00 O ATOM 263 CB PRO A 323 10.079 10.703 -6.262 1.00 0.00 C ATOM 264 CG PRO A 323 11.249 10.135 -5.526 1.00 0.00 C ATOM 265 CD PRO A 323 10.693 9.428 -4.317 1.00 0.00 C ATOM 0 HA PRO A 323 7.968 10.215 -5.952 1.00 0.00 H new ATOM 0 HB2 PRO A 323 10.289 10.793 -7.328 1.00 0.00 H new ATOM 0 HB3 PRO A 323 9.831 11.701 -5.900 1.00 0.00 H new ATOM 0 HG2 PRO A 323 11.806 9.443 -6.158 1.00 0.00 H new ATOM 0 HG3 PRO A 323 11.941 10.924 -5.230 1.00 0.00 H new ATOM 0 HD2 PRO A 323 11.286 8.551 -4.058 1.00 0.00 H new ATOM 0 HD3 PRO A 323 10.684 10.077 -3.441 1.00 0.00 H new ATOM 273 N PRO A 324 7.773 8.803 -7.911 1.00 0.00 N ATOM 274 CA PRO A 324 7.548 7.856 -9.035 1.00 0.00 C ATOM 275 C PRO A 324 8.554 8.105 -10.168 1.00 0.00 C ATOM 276 O PRO A 324 9.460 8.906 -10.039 1.00 0.00 O ATOM 277 CB PRO A 324 6.122 8.166 -9.485 1.00 0.00 C ATOM 278 CG PRO A 324 5.877 9.577 -9.057 1.00 0.00 C ATOM 279 CD PRO A 324 6.709 9.813 -7.822 1.00 0.00 C ATOM 0 HA PRO A 324 7.680 6.813 -8.747 1.00 0.00 H new ATOM 0 HB2 PRO A 324 6.017 8.058 -10.564 1.00 0.00 H new ATOM 0 HB3 PRO A 324 5.406 7.485 -9.025 1.00 0.00 H new ATOM 0 HG2 PRO A 324 6.154 10.274 -9.848 1.00 0.00 H new ATOM 0 HG3 PRO A 324 4.820 9.738 -8.847 1.00 0.00 H new ATOM 0 HD2 PRO A 324 7.118 10.823 -7.804 1.00 0.00 H new ATOM 0 HD3 PRO A 324 6.119 9.692 -6.914 1.00 0.00 H new ATOM 287 N LEU A 325 8.391 7.415 -11.277 1.00 0.00 N ATOM 288 CA LEU A 325 9.324 7.583 -12.442 1.00 0.00 C ATOM 289 C LEU A 325 10.758 7.212 -12.033 1.00 0.00 C ATOM 290 O LEU A 325 11.494 8.032 -11.523 1.00 0.00 O ATOM 291 CB LEU A 325 9.229 9.062 -12.847 1.00 0.00 C ATOM 292 CG LEU A 325 8.371 9.197 -14.108 1.00 0.00 C ATOM 293 CD1 LEU A 325 6.903 9.379 -13.713 1.00 0.00 C ATOM 294 CD2 LEU A 325 8.836 10.413 -14.913 1.00 0.00 C ATOM 0 H LEU A 325 7.644 6.736 -11.425 1.00 0.00 H new ATOM 0 HA LEU A 325 9.057 6.932 -13.274 1.00 0.00 H new ATOM 0 HB2 LEU A 325 8.793 9.644 -12.035 1.00 0.00 H new ATOM 0 HB3 LEU A 325 10.226 9.464 -13.029 1.00 0.00 H new ATOM 0 HG LEU A 325 8.474 8.297 -14.714 1.00 0.00 H new ATOM 0 HD11 LEU A 325 6.294 9.475 -14.612 1.00 0.00 H new ATOM 0 HD12 LEU A 325 6.570 8.514 -13.140 1.00 0.00 H new ATOM 0 HD13 LEU A 325 6.798 10.278 -13.106 1.00 0.00 H new ATOM 0 HD21 LEU A 325 8.226 10.510 -15.811 1.00 0.00 H new ATOM 0 HD22 LEU A 325 8.733 11.312 -14.306 1.00 0.00 H new ATOM 0 HD23 LEU A 325 9.881 10.284 -15.196 1.00 0.00 H new