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 130:sc= -0.558 USER MOD Single : A 322 ASN : amide:sc= -0.133 X(o=-0.13,f=-0.29) USER MOD ----------------------------------------------------------------- ATOM 107 N PRO A 314 1.615 -1.091 1.367 1.00 0.00 N ATOM 108 CA PRO A 314 2.715 -1.459 0.436 1.00 0.00 C ATOM 109 C PRO A 314 3.594 -0.240 0.121 1.00 0.00 C ATOM 110 O PRO A 314 3.407 0.830 0.664 1.00 0.00 O ATOM 111 CB PRO A 314 1.985 -1.946 -0.811 1.00 0.00 C ATOM 112 CG PRO A 314 0.645 -1.285 -0.761 1.00 0.00 C ATOM 113 CD PRO A 314 0.310 -1.069 0.693 1.00 0.00 C ATOM 0 HA PRO A 314 3.387 -2.211 0.849 1.00 0.00 H new ATOM 0 HB2 PRO A 314 2.526 -1.672 -1.717 1.00 0.00 H new ATOM 0 HB3 PRO A 314 1.889 -3.032 -0.813 1.00 0.00 H new ATOM 0 HG2 PRO A 314 0.664 -0.336 -1.297 1.00 0.00 H new ATOM 0 HG3 PRO A 314 -0.110 -1.908 -1.242 1.00 0.00 H new ATOM 0 HD2 PRO A 314 -0.203 -0.120 0.847 1.00 0.00 H new ATOM 0 HD3 PRO A 314 -0.348 -1.852 1.071 1.00 0.00 H new ATOM 121 N ILE A 315 4.553 -0.403 -0.755 1.00 0.00 N ATOM 122 CA ILE A 315 5.457 0.741 -1.109 1.00 0.00 C ATOM 123 C ILE A 315 4.738 1.721 -2.042 1.00 0.00 C ATOM 124 O ILE A 315 4.861 2.925 -1.906 1.00 0.00 O ATOM 125 CB ILE A 315 6.672 0.119 -1.822 1.00 0.00 C ATOM 126 CG1 ILE A 315 7.170 -1.124 -1.064 1.00 0.00 C ATOM 127 CG2 ILE A 315 7.801 1.150 -1.891 1.00 0.00 C ATOM 128 CD1 ILE A 315 7.423 -0.777 0.407 1.00 0.00 C ATOM 0 H ILE A 315 4.751 -1.277 -1.242 1.00 0.00 H new ATOM 0 HA ILE A 315 5.757 1.300 -0.222 1.00 0.00 H new ATOM 0 HB ILE A 315 6.372 -0.179 -2.827 1.00 0.00 H new ATOM 0 HG12 ILE A 315 6.432 -1.923 -1.136 1.00 0.00 H new ATOM 0 HG13 ILE A 315 8.087 -1.495 -1.521 1.00 0.00 H new ATOM 0 HG21 ILE A 315 8.663 0.713 -2.395 1.00 0.00 H new ATOM 0 HG22 ILE A 315 7.461 2.025 -2.446 1.00 0.00 H new ATOM 0 HG23 ILE A 315 8.084 1.448 -0.881 1.00 0.00 H new ATOM 0 HD11 ILE A 315 7.775 -1.663 0.935 1.00 0.00 H new ATOM 0 HD12 ILE A 315 8.177 0.007 0.471 1.00 0.00 H new ATOM 0 HD13 ILE A 315 6.497 -0.427 0.863 1.00 0.00 H new ATOM 140 N TRP A 316 3.993 1.211 -2.986 1.00 0.00 N ATOM 141 CA TRP A 316 3.261 2.104 -3.940 1.00 0.00 C ATOM 142 C TRP A 316 2.035 2.741 -3.267 1.00 0.00 C ATOM 143 O TRP A 316 1.598 3.808 -3.651 1.00 0.00 O ATOM 144 CB TRP A 316 2.851 1.205 -5.122 1.00 0.00 C ATOM 145 CG TRP A 316 1.853 0.172 -4.688 1.00 0.00 C ATOM 146 CD1 TRP A 316 2.159 -1.071 -4.245 1.00 0.00 C ATOM 147 CD2 TRP A 316 0.399 0.269 -4.659 1.00 0.00 C ATOM 148 NE1 TRP A 316 0.987 -1.739 -3.941 1.00 0.00 N ATOM 149 CE2 TRP A 316 -0.125 -0.956 -4.180 1.00 0.00 C ATOM 150 CE3 TRP A 316 -0.506 1.291 -4.996 1.00 0.00 C ATOM 151 CZ2 TRP A 316 -1.498 -1.158 -4.041 1.00 0.00 C ATOM 152 CZ3 TRP A 316 -1.889 1.091 -4.857 1.00 0.00 C ATOM 153 CH2 TRP A 316 -2.383 -0.131 -4.381 1.00 0.00 C ATOM 0 H TRP A 316 3.858 0.212 -3.140 1.00 0.00 H new ATOM 0 HA TRP A 316 3.884 2.934 -4.273 1.00 0.00 H new ATOM 0 HB2 TRP A 316 2.425 1.816 -5.918 1.00 0.00 H new ATOM 0 HB3 TRP A 316 3.733 0.714 -5.534 1.00 0.00 H new ATOM 0 HD1 TRP A 316 3.156 -1.475 -4.145 1.00 0.00 H new ATOM 0 HE1 TRP A 316 0.949 -2.694 -3.584 1.00 0.00 H new ATOM 0 HE3 TRP A 316 -0.135 2.236 -5.364 1.00 0.00 H new ATOM 0 HZ2 TRP A 316 -1.875 -2.101 -3.673 1.00 0.00 H new ATOM 0 HZ3 TRP A 316 -2.575 1.883 -5.118 1.00 0.00 H new ATOM 0 HH2 TRP A 316 -3.448 -0.279 -4.277 1.00 0.00 H new ATOM 164 N ALA A 317 1.487 2.103 -2.262 1.00 0.00 N ATOM 165 CA ALA A 317 0.301 2.681 -1.558 1.00 0.00 C ATOM 166 C ALA A 317 0.681 3.050 -0.118 1.00 0.00 C ATOM 167 O ALA A 317 0.331 2.367 0.829 1.00 0.00 O ATOM 168 CB ALA A 317 -0.764 1.578 -1.585 1.00 0.00 C ATOM 0 H ALA A 317 1.810 1.206 -1.899 1.00 0.00 H new ATOM 0 HA ALA A 317 -0.064 3.592 -2.032 1.00 0.00 H new ATOM 0 HB1 ALA A 317 -1.666 1.931 -1.085 1.00 0.00 H new ATOM 0 HB2 ALA A 317 -0.998 1.324 -2.619 1.00 0.00 H new ATOM 0 HB3 ALA A 317 -0.386 0.694 -1.071 1.00 0.00 H new ATOM 174 N ARG A 318 1.404 4.129 0.048 1.00 0.00 N ATOM 175 CA ARG A 318 1.824 4.559 1.416 1.00 0.00 C ATOM 176 C ARG A 318 1.440 6.028 1.651 1.00 0.00 C ATOM 177 O ARG A 318 1.874 6.899 0.919 1.00 0.00 O ATOM 178 CB ARG A 318 3.349 4.395 1.428 1.00 0.00 C ATOM 179 CG ARG A 318 3.761 3.433 2.546 1.00 0.00 C ATOM 180 CD ARG A 318 4.985 2.625 2.099 1.00 0.00 C ATOM 181 NE ARG A 318 6.115 3.131 2.928 1.00 0.00 N ATOM 182 CZ ARG A 318 6.711 2.331 3.770 1.00 0.00 C ATOM 183 NH1 ARG A 318 7.551 1.433 3.330 1.00 0.00 N ATOM 184 NH2 ARG A 318 6.467 2.433 5.049 1.00 0.00 N ATOM 0 H ARG A 318 1.723 4.733 -0.709 1.00 0.00 H new ATOM 0 HA ARG A 318 1.342 3.975 2.201 1.00 0.00 H new ATOM 0 HB2 ARG A 318 3.690 4.015 0.465 1.00 0.00 H new ATOM 0 HB3 ARG A 318 3.827 5.364 1.576 1.00 0.00 H new ATOM 0 HG2 ARG A 318 3.992 3.991 3.454 1.00 0.00 H new ATOM 0 HG3 ARG A 318 2.936 2.762 2.785 1.00 0.00 H new ATOM 0 HD2 ARG A 318 4.830 1.557 2.255 1.00 0.00 H new ATOM 0 HD3 ARG A 318 5.183 2.766 1.036 1.00 0.00 H new ATOM 0 HE ARG A 318 6.422 4.100 2.838 1.00 0.00 H new ATOM 0 HH11 ARG A 318 7.740 1.358 2.330 1.00 0.00 H new ATOM 0 HH12 ARG A 318 8.018 0.807 3.986 1.00 0.00 H new ATOM 0 HH21 ARG A 318 5.812 3.137 5.389 1.00 0.00 H new ATOM 0 HH22 ARG A 318 6.932 1.809 5.708 1.00 0.00 H new ATOM 198 N PRO A 319 0.650 6.261 2.675 1.00 0.00 N ATOM 199 CA PRO A 319 0.226 7.649 3.009 1.00 0.00 C ATOM 200 C PRO A 319 1.430 8.456 3.508 1.00 0.00 C ATOM 201 O PRO A 319 1.615 9.604 3.151 1.00 0.00 O ATOM 202 CB PRO A 319 -0.820 7.453 4.106 1.00 0.00 C ATOM 203 CG PRO A 319 -0.491 6.127 4.714 1.00 0.00 C ATOM 204 CD PRO A 319 0.088 5.278 3.612 1.00 0.00 C ATOM 0 HA PRO A 319 -0.174 8.203 2.160 1.00 0.00 H new ATOM 0 HB2 PRO A 319 -0.771 8.251 4.847 1.00 0.00 H new ATOM 0 HB3 PRO A 319 -1.830 7.461 3.696 1.00 0.00 H new ATOM 0 HG2 PRO A 319 0.223 6.242 5.530 1.00 0.00 H new ATOM 0 HG3 PRO A 319 -1.383 5.661 5.133 1.00 0.00 H new ATOM 0 HD2 PRO A 319 0.854 4.600 3.989 1.00 0.00 H new ATOM 0 HD3 PRO A 319 -0.676 4.663 3.137 1.00 0.00 H new ATOM 212 N ASP A 320 2.258 7.841 4.308 1.00 0.00 N ATOM 213 CA ASP A 320 3.480 8.524 4.824 1.00 0.00 C ATOM 214 C ASP A 320 4.715 7.887 4.172 1.00 0.00 C ATOM 215 O ASP A 320 5.711 7.626 4.822 1.00 0.00 O ATOM 216 CB ASP A 320 3.465 8.284 6.338 1.00 0.00 C ATOM 217 CG ASP A 320 3.976 9.532 7.059 1.00 0.00 C ATOM 218 OD1 ASP A 320 3.170 10.403 7.340 1.00 0.00 O ATOM 219 OD2 ASP A 320 5.167 9.595 7.319 1.00 0.00 O ATOM 0 H ASP A 320 2.138 6.881 4.631 1.00 0.00 H new ATOM 0 HA ASP A 320 3.505 9.590 4.599 1.00 0.00 H new ATOM 0 HB2 ASP A 320 2.454 8.049 6.669 1.00 0.00 H new ATOM 0 HB3 ASP A 320 4.090 7.426 6.587 1.00 0.00 H new ATOM 224 N TYR A 321 4.633 7.613 2.888 1.00 0.00 N ATOM 225 CA TYR A 321 5.767 6.968 2.155 1.00 0.00 C ATOM 226 C TYR A 321 7.106 7.626 2.501 1.00 0.00 C ATOM 227 O TYR A 321 7.337 8.787 2.213 1.00 0.00 O ATOM 228 CB TYR A 321 5.444 7.160 0.669 1.00 0.00 C ATOM 229 CG TYR A 321 6.492 6.467 -0.170 1.00 0.00 C ATOM 230 CD1 TYR A 321 6.649 5.079 -0.087 1.00 0.00 C ATOM 231 CD2 TYR A 321 7.307 7.213 -1.028 1.00 0.00 C ATOM 232 CE1 TYR A 321 7.620 4.438 -0.862 1.00 0.00 C ATOM 233 CE2 TYR A 321 8.279 6.572 -1.804 1.00 0.00 C ATOM 234 CZ TYR A 321 8.435 5.184 -1.721 1.00 0.00 C ATOM 235 OH TYR A 321 9.391 4.551 -2.488 1.00 0.00 O ATOM 0 H TYR A 321 3.815 7.813 2.312 1.00 0.00 H new ATOM 0 HA TYR A 321 5.867 5.917 2.426 1.00 0.00 H new ATOM 0 HB2 TYR A 321 4.457 6.754 0.445 1.00 0.00 H new ATOM 0 HB3 TYR A 321 5.414 8.222 0.427 1.00 0.00 H new ATOM 0 HD1 TYR A 321 6.020 4.503 0.576 1.00 0.00 H new ATOM 0 HD2 TYR A 321 7.186 8.284 -1.091 1.00 0.00 H new ATOM 0 HE1 TYR A 321 7.741 3.367 -0.798 1.00 0.00 H new ATOM 0 HE2 TYR A 321 8.908 7.148 -2.466 1.00 0.00 H new ATOM 0 HH TYR A 321 9.306 4.840 -3.421 1.00 0.00 H new ATOM 245 N ASN A 322 7.989 6.879 3.107 1.00 0.00 N ATOM 246 CA ASN A 322 9.328 7.431 3.471 1.00 0.00 C ATOM 247 C ASN A 322 10.229 7.481 2.226 1.00 0.00 C ATOM 248 O ASN A 322 9.926 6.863 1.223 1.00 0.00 O ATOM 249 CB ASN A 322 9.891 6.462 4.527 1.00 0.00 C ATOM 250 CG ASN A 322 10.346 5.154 3.862 1.00 0.00 C ATOM 251 OD1 ASN A 322 11.479 5.036 3.446 1.00 0.00 O ATOM 252 ND2 ASN A 322 9.507 4.158 3.753 1.00 0.00 N ATOM 0 H ASN A 322 7.840 5.904 3.368 1.00 0.00 H new ATOM 0 HA ASN A 322 9.270 8.448 3.858 1.00 0.00 H new ATOM 0 HB2 ASN A 322 10.731 6.926 5.045 1.00 0.00 H new ATOM 0 HB3 ASN A 322 9.130 6.250 5.278 1.00 0.00 H new ATOM 0 HD21 ASN A 322 9.806 3.285 3.319 1.00 0.00 H new ATOM 0 HD22 ASN A 322 8.553 4.254 4.102 1.00 0.00 H new ATOM 259 N PRO A 323 11.310 8.217 2.333 1.00 0.00 N ATOM 260 CA PRO A 323 12.260 8.344 1.198 1.00 0.00 C ATOM 261 C PRO A 323 13.014 7.022 0.986 1.00 0.00 C ATOM 262 O PRO A 323 13.737 6.577 1.857 1.00 0.00 O ATOM 263 CB PRO A 323 13.206 9.457 1.645 1.00 0.00 C ATOM 264 CG PRO A 323 13.134 9.446 3.138 1.00 0.00 C ATOM 265 CD PRO A 323 11.745 8.990 3.503 1.00 0.00 C ATOM 0 HA PRO A 323 11.774 8.568 0.249 1.00 0.00 H new ATOM 0 HB2 PRO A 323 14.223 9.275 1.297 1.00 0.00 H new ATOM 0 HB3 PRO A 323 12.899 10.422 1.242 1.00 0.00 H new ATOM 0 HG2 PRO A 323 13.884 8.775 3.556 1.00 0.00 H new ATOM 0 HG3 PRO A 323 13.334 10.438 3.542 1.00 0.00 H new ATOM 0 HD2 PRO A 323 11.749 8.380 4.406 1.00 0.00 H new ATOM 0 HD3 PRO A 323 11.083 9.835 3.692 1.00 0.00 H new ATOM 273 N PRO A 324 12.816 6.432 -0.172 1.00 0.00 N ATOM 274 CA PRO A 324 13.484 5.143 -0.498 1.00 0.00 C ATOM 275 C PRO A 324 14.983 5.345 -0.756 1.00 0.00 C ATOM 276 O PRO A 324 15.504 6.440 -0.641 1.00 0.00 O ATOM 277 CB PRO A 324 12.773 4.681 -1.768 1.00 0.00 C ATOM 278 CG PRO A 324 12.243 5.932 -2.392 1.00 0.00 C ATOM 279 CD PRO A 324 11.962 6.901 -1.273 1.00 0.00 C ATOM 0 HA PRO A 324 13.419 4.419 0.314 1.00 0.00 H new ATOM 0 HB2 PRO A 324 13.460 4.165 -2.439 1.00 0.00 H new ATOM 0 HB3 PRO A 324 11.968 3.983 -1.538 1.00 0.00 H new ATOM 0 HG2 PRO A 324 12.967 6.350 -3.091 1.00 0.00 H new ATOM 0 HG3 PRO A 324 11.335 5.725 -2.959 1.00 0.00 H new ATOM 0 HD2 PRO A 324 12.207 7.924 -1.560 1.00 0.00 H new ATOM 0 HD3 PRO A 324 10.909 6.892 -0.993 1.00 0.00 H new ATOM 287 N LEU A 325 15.675 4.289 -1.110 1.00 0.00 N ATOM 288 CA LEU A 325 17.144 4.403 -1.381 1.00 0.00 C ATOM 289 C LEU A 325 17.385 4.931 -2.806 1.00 0.00 C ATOM 290 O LEU A 325 17.761 4.197 -3.702 1.00 0.00 O ATOM 291 CB LEU A 325 17.720 2.986 -1.201 1.00 0.00 C ATOM 292 CG LEU A 325 17.013 1.986 -2.130 1.00 0.00 C ATOM 293 CD1 LEU A 325 18.055 1.243 -2.971 1.00 0.00 C ATOM 294 CD2 LEU A 325 16.228 0.975 -1.289 1.00 0.00 C ATOM 0 H LEU A 325 15.287 3.353 -1.223 1.00 0.00 H new ATOM 0 HA LEU A 325 17.629 5.106 -0.704 1.00 0.00 H new ATOM 0 HB2 LEU A 325 18.789 2.994 -1.414 1.00 0.00 H new ATOM 0 HB3 LEU A 325 17.604 2.671 -0.164 1.00 0.00 H new ATOM 0 HG LEU A 325 16.330 2.524 -2.787 1.00 0.00 H new ATOM 0 HD11 LEU A 325 17.553 0.534 -3.629 1.00 0.00 H new ATOM 0 HD12 LEU A 325 18.617 1.959 -3.570 1.00 0.00 H new ATOM 0 HD13 LEU A 325 18.738 0.706 -2.313 1.00 0.00 H new ATOM 0 HD21 LEU A 325 15.726 0.266 -1.947 1.00 0.00 H new ATOM 0 HD22 LEU A 325 16.913 0.439 -0.632 1.00 0.00 H new ATOM 0 HD23 LEU A 325 15.485 1.500 -0.688 1.00 0.00 H new