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 1.664 -1.317 1.349 1.00 0.00 N ATOM 108 CA PRO A 314 2.763 -1.632 0.397 1.00 0.00 C ATOM 109 C PRO A 314 3.631 -0.391 0.143 1.00 0.00 C ATOM 110 O PRO A 314 3.491 0.619 0.802 1.00 0.00 O ATOM 111 CB PRO A 314 2.030 -2.055 -0.873 1.00 0.00 C ATOM 112 CG PRO A 314 0.690 -1.395 -0.790 1.00 0.00 C ATOM 113 CD PRO A 314 0.364 -1.216 0.672 1.00 0.00 C ATOM 0 HA PRO A 314 3.440 -2.401 0.768 1.00 0.00 H new ATOM 0 HB2 PRO A 314 2.571 -1.737 -1.764 1.00 0.00 H new ATOM 0 HB3 PRO A 314 1.932 -3.139 -0.929 1.00 0.00 H new ATOM 0 HG2 PRO A 314 0.704 -0.432 -1.301 1.00 0.00 H new ATOM 0 HG3 PRO A 314 -0.069 -2.005 -1.280 1.00 0.00 H new ATOM 0 HD2 PRO A 314 -0.108 -0.251 0.859 1.00 0.00 H new ATOM 0 HD3 PRO A 314 -0.327 -1.982 1.022 1.00 0.00 H new ATOM 121 N ILE A 315 4.526 -0.466 -0.808 1.00 0.00 N ATOM 122 CA ILE A 315 5.410 0.707 -1.108 1.00 0.00 C ATOM 123 C ILE A 315 4.673 1.709 -2.001 1.00 0.00 C ATOM 124 O ILE A 315 4.702 2.904 -1.768 1.00 0.00 O ATOM 125 CB ILE A 315 6.629 0.125 -1.840 1.00 0.00 C ATOM 126 CG1 ILE A 315 7.245 -1.013 -1.012 1.00 0.00 C ATOM 127 CG2 ILE A 315 7.676 1.222 -2.051 1.00 0.00 C ATOM 128 CD1 ILE A 315 7.558 -0.519 0.404 1.00 0.00 C ATOM 0 H ILE A 315 4.685 -1.287 -1.391 1.00 0.00 H new ATOM 0 HA ILE A 315 5.702 1.240 -0.203 1.00 0.00 H new ATOM 0 HB ILE A 315 6.308 -0.265 -2.806 1.00 0.00 H new ATOM 0 HG12 ILE A 315 6.556 -1.856 -0.968 1.00 0.00 H new ATOM 0 HG13 ILE A 315 8.156 -1.371 -1.491 1.00 0.00 H new ATOM 0 HG21 ILE A 315 8.539 0.806 -2.570 1.00 0.00 H new ATOM 0 HG22 ILE A 315 7.246 2.026 -2.649 1.00 0.00 H new ATOM 0 HG23 ILE A 315 7.990 1.616 -1.084 1.00 0.00 H new ATOM 0 HD11 ILE A 315 7.994 -1.332 0.985 1.00 0.00 H new ATOM 0 HD12 ILE A 315 8.264 0.310 0.352 1.00 0.00 H new ATOM 0 HD13 ILE A 315 6.639 -0.183 0.884 1.00 0.00 H new ATOM 140 N TRP A 316 4.018 1.222 -3.020 1.00 0.00 N ATOM 141 CA TRP A 316 3.268 2.125 -3.953 1.00 0.00 C ATOM 142 C TRP A 316 2.021 2.724 -3.275 1.00 0.00 C ATOM 143 O TRP A 316 1.480 3.709 -3.734 1.00 0.00 O ATOM 144 CB TRP A 316 2.871 1.239 -5.145 1.00 0.00 C ATOM 145 CG TRP A 316 1.883 0.196 -4.714 1.00 0.00 C ATOM 146 CD1 TRP A 316 2.203 -1.041 -4.265 1.00 0.00 C ATOM 147 CD2 TRP A 316 0.429 0.279 -4.684 1.00 0.00 C ATOM 148 NE1 TRP A 316 1.037 -1.720 -3.961 1.00 0.00 N ATOM 149 CE2 TRP A 316 -0.083 -0.949 -4.203 1.00 0.00 C ATOM 150 CE3 TRP A 316 -0.487 1.291 -5.023 1.00 0.00 C ATOM 151 CZ2 TRP A 316 -1.454 -1.165 -4.063 1.00 0.00 C ATOM 152 CZ3 TRP A 316 -1.867 1.077 -4.884 1.00 0.00 C ATOM 153 CH2 TRP A 316 -2.350 -0.148 -4.405 1.00 0.00 C ATOM 0 H TRP A 316 3.967 0.230 -3.251 1.00 0.00 H new ATOM 0 HA TRP A 316 3.878 2.974 -4.261 1.00 0.00 H new ATOM 0 HB2 TRP A 316 2.440 1.853 -5.935 1.00 0.00 H new ATOM 0 HB3 TRP A 316 3.757 0.760 -5.561 1.00 0.00 H new ATOM 0 HD1 TRP A 316 3.204 -1.433 -4.161 1.00 0.00 H new ATOM 0 HE1 TRP A 316 1.008 -2.674 -3.602 1.00 0.00 H new ATOM 0 HE3 TRP A 316 -0.126 2.239 -5.393 1.00 0.00 H new ATOM 0 HZ2 TRP A 316 -1.821 -2.111 -3.693 1.00 0.00 H new ATOM 0 HZ3 TRP A 316 -2.561 1.861 -5.148 1.00 0.00 H new ATOM 0 HH2 TRP A 316 -3.413 -0.306 -4.300 1.00 0.00 H new ATOM 164 N ALA A 317 1.565 2.141 -2.193 1.00 0.00 N ATOM 165 CA ALA A 317 0.359 2.687 -1.496 1.00 0.00 C ATOM 166 C ALA A 317 0.725 3.130 -0.072 1.00 0.00 C ATOM 167 O ALA A 317 0.422 2.459 0.898 1.00 0.00 O ATOM 168 CB ALA A 317 -0.649 1.535 -1.470 1.00 0.00 C ATOM 0 H ALA A 317 1.975 1.312 -1.763 1.00 0.00 H new ATOM 0 HA ALA A 317 -0.049 3.563 -2.001 1.00 0.00 H new ATOM 0 HB1 ALA A 317 -1.562 1.862 -0.972 1.00 0.00 H new ATOM 0 HB2 ALA A 317 -0.881 1.231 -2.491 1.00 0.00 H new ATOM 0 HB3 ALA A 317 -0.223 0.691 -0.928 1.00 0.00 H new ATOM 174 N ARG A 318 1.380 4.258 0.055 1.00 0.00 N ATOM 175 CA ARG A 318 1.771 4.760 1.406 1.00 0.00 C ATOM 176 C ARG A 318 1.326 6.220 1.577 1.00 0.00 C ATOM 177 O ARG A 318 1.522 7.030 0.692 1.00 0.00 O ATOM 178 CB ARG A 318 3.299 4.659 1.443 1.00 0.00 C ATOM 179 CG ARG A 318 3.712 3.220 1.760 1.00 0.00 C ATOM 180 CD ARG A 318 4.375 3.160 3.138 1.00 0.00 C ATOM 181 NE ARG A 318 5.190 1.910 3.124 1.00 0.00 N ATOM 182 CZ ARG A 318 6.306 1.847 3.800 1.00 0.00 C ATOM 183 NH1 ARG A 318 7.394 2.391 3.318 1.00 0.00 N ATOM 184 NH2 ARG A 318 6.333 1.238 4.957 1.00 0.00 N ATOM 0 H ARG A 318 1.661 4.854 -0.723 1.00 0.00 H new ATOM 0 HA ARG A 318 1.306 4.188 2.209 1.00 0.00 H new ATOM 0 HB2 ARG A 318 3.717 4.965 0.484 1.00 0.00 H new ATOM 0 HB3 ARG A 318 3.700 5.337 2.196 1.00 0.00 H new ATOM 0 HG2 ARG A 318 2.838 2.569 1.738 1.00 0.00 H new ATOM 0 HG3 ARG A 318 4.401 2.854 0.999 1.00 0.00 H new ATOM 0 HD2 ARG A 318 5.000 4.036 3.313 1.00 0.00 H new ATOM 0 HD3 ARG A 318 3.630 3.136 3.933 1.00 0.00 H new ATOM 0 HE ARG A 318 4.875 1.103 2.585 1.00 0.00 H new ATOM 0 HH11 ARG A 318 7.371 2.864 2.415 1.00 0.00 H new ATOM 0 HH12 ARG A 318 8.266 2.342 3.846 1.00 0.00 H new ATOM 0 HH21 ARG A 318 5.484 0.813 5.330 1.00 0.00 H new ATOM 0 HH22 ARG A 318 7.203 1.188 5.487 1.00 0.00 H new ATOM 198 N PRO A 319 0.745 6.509 2.719 1.00 0.00 N ATOM 199 CA PRO A 319 0.276 7.891 3.010 1.00 0.00 C ATOM 200 C PRO A 319 1.468 8.828 3.244 1.00 0.00 C ATOM 201 O PRO A 319 1.508 9.935 2.742 1.00 0.00 O ATOM 202 CB PRO A 319 -0.560 7.727 4.278 1.00 0.00 C ATOM 203 CG PRO A 319 -0.034 6.489 4.933 1.00 0.00 C ATOM 204 CD PRO A 319 0.474 5.591 3.835 1.00 0.00 C ATOM 0 HA PRO A 319 -0.291 8.334 2.191 1.00 0.00 H new ATOM 0 HB2 PRO A 319 -0.458 8.593 4.932 1.00 0.00 H new ATOM 0 HB3 PRO A 319 -1.620 7.629 4.042 1.00 0.00 H new ATOM 0 HG2 PRO A 319 0.766 6.733 5.633 1.00 0.00 H new ATOM 0 HG3 PRO A 319 -0.818 5.993 5.505 1.00 0.00 H new ATOM 0 HD2 PRO A 319 1.374 5.058 4.140 1.00 0.00 H new ATOM 0 HD3 PRO A 319 -0.265 4.838 3.562 1.00 0.00 H new ATOM 212 N ASP A 320 2.441 8.379 3.993 1.00 0.00 N ATOM 213 CA ASP A 320 3.649 9.218 4.263 1.00 0.00 C ATOM 214 C ASP A 320 4.863 8.608 3.546 1.00 0.00 C ATOM 215 O ASP A 320 5.956 8.560 4.081 1.00 0.00 O ATOM 216 CB ASP A 320 3.833 9.177 5.785 1.00 0.00 C ATOM 217 CG ASP A 320 2.668 9.901 6.468 1.00 0.00 C ATOM 218 OD1 ASP A 320 2.776 11.099 6.666 1.00 0.00 O ATOM 219 OD2 ASP A 320 1.688 9.243 6.779 1.00 0.00 O ATOM 0 H ASP A 320 2.452 7.459 4.434 1.00 0.00 H new ATOM 0 HA ASP A 320 3.543 10.242 3.904 1.00 0.00 H new ATOM 0 HB2 ASP A 320 3.881 8.143 6.127 1.00 0.00 H new ATOM 0 HB3 ASP A 320 4.777 9.648 6.059 1.00 0.00 H new ATOM 224 N TYR A 321 4.662 8.125 2.342 1.00 0.00 N ATOM 225 CA TYR A 321 5.772 7.489 1.568 1.00 0.00 C ATOM 226 C TYR A 321 6.980 8.425 1.443 1.00 0.00 C ATOM 227 O TYR A 321 6.846 9.632 1.372 1.00 0.00 O ATOM 228 CB TYR A 321 5.178 7.204 0.185 1.00 0.00 C ATOM 229 CG TYR A 321 6.151 6.381 -0.625 1.00 0.00 C ATOM 230 CD1 TYR A 321 6.554 5.120 -0.167 1.00 0.00 C ATOM 231 CD2 TYR A 321 6.654 6.880 -1.832 1.00 0.00 C ATOM 232 CE1 TYR A 321 7.460 4.362 -0.914 1.00 0.00 C ATOM 233 CE2 TYR A 321 7.562 6.121 -2.580 1.00 0.00 C ATOM 234 CZ TYR A 321 7.964 4.862 -2.121 1.00 0.00 C ATOM 235 OH TYR A 321 8.857 4.113 -2.858 1.00 0.00 O ATOM 0 H TYR A 321 3.764 8.146 1.859 1.00 0.00 H new ATOM 0 HA TYR A 321 6.135 6.588 2.063 1.00 0.00 H new ATOM 0 HB2 TYR A 321 4.233 6.671 0.287 1.00 0.00 H new ATOM 0 HB3 TYR A 321 4.962 8.141 -0.329 1.00 0.00 H new ATOM 0 HD1 TYR A 321 6.165 4.734 0.763 1.00 0.00 H new ATOM 0 HD2 TYR A 321 6.342 7.851 -2.187 1.00 0.00 H new ATOM 0 HE1 TYR A 321 7.771 3.390 -0.560 1.00 0.00 H new ATOM 0 HE2 TYR A 321 7.952 6.507 -3.510 1.00 0.00 H new ATOM 0 HH TYR A 321 9.107 4.605 -3.668 1.00 0.00 H new ATOM 245 N ASN A 322 8.158 7.859 1.399 1.00 0.00 N ATOM 246 CA ASN A 322 9.395 8.687 1.262 1.00 0.00 C ATOM 247 C ASN A 322 9.593 9.079 -0.208 1.00 0.00 C ATOM 248 O ASN A 322 8.980 8.500 -1.084 1.00 0.00 O ATOM 249 CB ASN A 322 10.545 7.785 1.732 1.00 0.00 C ATOM 250 CG ASN A 322 10.280 7.304 3.162 1.00 0.00 C ATOM 251 OD1 ASN A 322 10.277 8.088 4.089 1.00 0.00 O ATOM 252 ND2 ASN A 322 10.058 6.036 3.381 1.00 0.00 N ATOM 0 H ASN A 322 8.318 6.853 1.452 1.00 0.00 H new ATOM 0 HA ASN A 322 9.342 9.607 1.844 1.00 0.00 H new ATOM 0 HB2 ASN A 322 10.644 6.929 1.064 1.00 0.00 H new ATOM 0 HB3 ASN A 322 11.487 8.332 1.692 1.00 0.00 H new ATOM 0 HD21 ASN A 322 9.882 5.705 4.330 1.00 0.00 H new ATOM 0 HD22 ASN A 322 10.060 5.376 2.603 1.00 0.00 H new ATOM 259 N PRO A 323 10.446 10.047 -0.435 1.00 0.00 N ATOM 260 CA PRO A 323 10.721 10.508 -1.822 1.00 0.00 C ATOM 261 C PRO A 323 11.496 9.429 -2.596 1.00 0.00 C ATOM 262 O PRO A 323 12.630 9.132 -2.270 1.00 0.00 O ATOM 263 CB PRO A 323 11.570 11.762 -1.620 1.00 0.00 C ATOM 264 CG PRO A 323 12.203 11.583 -0.278 1.00 0.00 C ATOM 265 CD PRO A 323 11.229 10.797 0.557 1.00 0.00 C ATOM 0 HA PRO A 323 9.819 10.705 -2.401 1.00 0.00 H new ATOM 0 HB2 PRO A 323 12.323 11.860 -2.402 1.00 0.00 H new ATOM 0 HB3 PRO A 323 10.958 12.663 -1.652 1.00 0.00 H new ATOM 0 HG2 PRO A 323 13.153 11.055 -0.365 1.00 0.00 H new ATOM 0 HG3 PRO A 323 12.416 12.548 0.181 1.00 0.00 H new ATOM 0 HD2 PRO A 323 11.742 10.130 1.249 1.00 0.00 H new ATOM 0 HD3 PRO A 323 10.595 11.451 1.156 1.00 0.00 H new ATOM 273 N PRO A 324 10.851 8.870 -3.597 1.00 0.00 N ATOM 274 CA PRO A 324 11.492 7.808 -4.416 1.00 0.00 C ATOM 275 C PRO A 324 12.548 8.404 -5.353 1.00 0.00 C ATOM 276 O PRO A 324 12.826 9.590 -5.323 1.00 0.00 O ATOM 277 CB PRO A 324 10.332 7.222 -5.217 1.00 0.00 C ATOM 278 CG PRO A 324 9.312 8.313 -5.285 1.00 0.00 C ATOM 279 CD PRO A 324 9.486 9.167 -4.054 1.00 0.00 C ATOM 0 HA PRO A 324 12.011 7.064 -3.811 1.00 0.00 H new ATOM 0 HB2 PRO A 324 10.654 6.921 -6.214 1.00 0.00 H new ATOM 0 HB3 PRO A 324 9.927 6.334 -4.732 1.00 0.00 H new ATOM 0 HG2 PRO A 324 9.446 8.909 -6.188 1.00 0.00 H new ATOM 0 HG3 PRO A 324 8.306 7.896 -5.324 1.00 0.00 H new ATOM 0 HD2 PRO A 324 9.365 10.226 -4.284 1.00 0.00 H new ATOM 0 HD3 PRO A 324 8.748 8.920 -3.291 1.00 0.00 H new ATOM 287 N LEU A 325 13.131 7.586 -6.192 1.00 0.00 N ATOM 288 CA LEU A 325 14.167 8.088 -7.145 1.00 0.00 C ATOM 289 C LEU A 325 13.762 7.747 -8.586 1.00 0.00 C ATOM 290 O LEU A 325 14.566 7.288 -9.377 1.00 0.00 O ATOM 291 CB LEU A 325 15.460 7.361 -6.749 1.00 0.00 C ATOM 292 CG LEU A 325 16.596 8.374 -6.547 1.00 0.00 C ATOM 293 CD1 LEU A 325 16.746 9.245 -7.798 1.00 0.00 C ATOM 294 CD2 LEU A 325 16.282 9.264 -5.339 1.00 0.00 C ATOM 0 H LEU A 325 12.933 6.588 -6.258 1.00 0.00 H new ATOM 0 HA LEU A 325 14.288 9.170 -7.100 1.00 0.00 H new ATOM 0 HB2 LEU A 325 15.301 6.794 -5.832 1.00 0.00 H new ATOM 0 HB3 LEU A 325 15.735 6.645 -7.523 1.00 0.00 H new ATOM 0 HG LEU A 325 17.527 7.836 -6.371 1.00 0.00 H new ATOM 0 HD11 LEU A 325 17.554 9.961 -7.648 1.00 0.00 H new ATOM 0 HD12 LEU A 325 16.976 8.613 -8.656 1.00 0.00 H new ATOM 0 HD13 LEU A 325 15.815 9.781 -7.982 1.00 0.00 H new ATOM 0 HD21 LEU A 325 17.089 9.983 -5.197 1.00 0.00 H new ATOM 0 HD22 LEU A 325 15.348 9.798 -5.513 1.00 0.00 H new ATOM 0 HD23 LEU A 325 16.185 8.645 -4.447 1.00 0.00 H new