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 165:sc= 0 USER MOD Single : A 322 ASN : amide:sc= -0.181 X(o=-0.18,f=-0.18) USER MOD ----------------------------------------------------------------- ATOM 107 N PRO A 314 1.813 -1.053 1.443 1.00 0.00 N ATOM 108 CA PRO A 314 2.778 -1.529 0.416 1.00 0.00 C ATOM 109 C PRO A 314 3.795 -0.429 0.092 1.00 0.00 C ATOM 110 O PRO A 314 3.834 0.597 0.742 1.00 0.00 O ATOM 111 CB PRO A 314 1.897 -1.832 -0.792 1.00 0.00 C ATOM 112 CG PRO A 314 0.681 -0.978 -0.614 1.00 0.00 C ATOM 113 CD PRO A 314 0.486 -0.787 0.869 1.00 0.00 C ATOM 0 HA PRO A 314 3.358 -2.394 0.738 1.00 0.00 H new ATOM 0 HB2 PRO A 314 2.411 -1.596 -1.724 1.00 0.00 H new ATOM 0 HB3 PRO A 314 1.634 -2.889 -0.832 1.00 0.00 H new ATOM 0 HG2 PRO A 314 0.809 -0.017 -1.112 1.00 0.00 H new ATOM 0 HG3 PRO A 314 -0.193 -1.454 -1.059 1.00 0.00 H new ATOM 0 HD2 PRO A 314 0.147 0.223 1.100 1.00 0.00 H new ATOM 0 HD3 PRO A 314 -0.264 -1.473 1.264 1.00 0.00 H new ATOM 121 N ILE A 315 4.617 -0.630 -0.905 1.00 0.00 N ATOM 122 CA ILE A 315 5.631 0.417 -1.262 1.00 0.00 C ATOM 123 C ILE A 315 5.102 1.324 -2.385 1.00 0.00 C ATOM 124 O ILE A 315 5.797 2.201 -2.863 1.00 0.00 O ATOM 125 CB ILE A 315 6.881 -0.349 -1.718 1.00 0.00 C ATOM 126 CG1 ILE A 315 7.169 -1.514 -0.757 1.00 0.00 C ATOM 127 CG2 ILE A 315 8.084 0.600 -1.736 1.00 0.00 C ATOM 128 CD1 ILE A 315 7.385 -0.977 0.664 1.00 0.00 C ATOM 0 H ILE A 315 4.633 -1.468 -1.487 1.00 0.00 H new ATOM 0 HA ILE A 315 5.851 1.067 -0.416 1.00 0.00 H new ATOM 0 HB ILE A 315 6.707 -0.745 -2.718 1.00 0.00 H new ATOM 0 HG12 ILE A 315 6.338 -2.219 -0.766 1.00 0.00 H new ATOM 0 HG13 ILE A 315 8.053 -2.059 -1.087 1.00 0.00 H new ATOM 0 HG21 ILE A 315 8.972 0.056 -2.060 1.00 0.00 H new ATOM 0 HG22 ILE A 315 7.890 1.421 -2.426 1.00 0.00 H new ATOM 0 HG23 ILE A 315 8.248 0.999 -0.735 1.00 0.00 H new ATOM 0 HD11 ILE A 315 7.589 -1.808 1.340 1.00 0.00 H new ATOM 0 HD12 ILE A 315 8.231 -0.290 0.669 1.00 0.00 H new ATOM 0 HD13 ILE A 315 6.489 -0.452 0.995 1.00 0.00 H new ATOM 140 N TRP A 316 3.876 1.126 -2.800 1.00 0.00 N ATOM 141 CA TRP A 316 3.288 1.979 -3.877 1.00 0.00 C ATOM 142 C TRP A 316 1.999 2.660 -3.379 1.00 0.00 C ATOM 143 O TRP A 316 1.399 3.451 -4.082 1.00 0.00 O ATOM 144 CB TRP A 316 2.988 1.014 -5.034 1.00 0.00 C ATOM 145 CG TRP A 316 1.945 0.025 -4.615 1.00 0.00 C ATOM 146 CD1 TRP A 316 2.196 -1.210 -4.122 1.00 0.00 C ATOM 147 CD2 TRP A 316 0.497 0.171 -4.638 1.00 0.00 C ATOM 148 NE1 TRP A 316 0.991 -1.829 -3.838 1.00 0.00 N ATOM 149 CE2 TRP A 316 -0.085 -1.018 -4.140 1.00 0.00 C ATOM 150 CE3 TRP A 316 -0.361 1.211 -5.038 1.00 0.00 C ATOM 151 CZ2 TRP A 316 -1.468 -1.168 -4.041 1.00 0.00 C ATOM 152 CZ3 TRP A 316 -1.752 1.064 -4.940 1.00 0.00 C ATOM 153 CH2 TRP A 316 -2.305 -0.123 -4.443 1.00 0.00 C ATOM 0 H TRP A 316 3.253 0.405 -2.436 1.00 0.00 H new ATOM 0 HA TRP A 316 3.962 2.778 -4.184 1.00 0.00 H new ATOM 0 HB2 TRP A 316 2.644 1.572 -5.905 1.00 0.00 H new ATOM 0 HB3 TRP A 316 3.898 0.492 -5.329 1.00 0.00 H new ATOM 0 HD1 TRP A 316 3.175 -1.641 -3.974 1.00 0.00 H new ATOM 0 HE1 TRP A 316 0.908 -2.770 -3.453 1.00 0.00 H new ATOM 0 HE3 TRP A 316 0.055 2.130 -5.424 1.00 0.00 H new ATOM 0 HZ2 TRP A 316 -1.889 -2.085 -3.656 1.00 0.00 H new ATOM 0 HZ3 TRP A 316 -2.400 1.870 -5.249 1.00 0.00 H new ATOM 0 HH2 TRP A 316 -3.377 -0.231 -4.370 1.00 0.00 H new ATOM 164 N ALA A 317 1.572 2.360 -2.171 1.00 0.00 N ATOM 165 CA ALA A 317 0.330 2.980 -1.622 1.00 0.00 C ATOM 166 C ALA A 317 0.530 3.321 -0.136 1.00 0.00 C ATOM 167 O ALA A 317 0.052 2.624 0.741 1.00 0.00 O ATOM 168 CB ALA A 317 -0.757 1.915 -1.798 1.00 0.00 C ATOM 0 H ALA A 317 2.038 1.707 -1.541 1.00 0.00 H new ATOM 0 HA ALA A 317 0.066 3.909 -2.128 1.00 0.00 H new ATOM 0 HB1 ALA A 317 -1.705 2.296 -1.417 1.00 0.00 H new ATOM 0 HB2 ALA A 317 -0.862 1.674 -2.856 1.00 0.00 H new ATOM 0 HB3 ALA A 317 -0.479 1.017 -1.247 1.00 0.00 H new ATOM 174 N ARG A 318 1.243 4.382 0.155 1.00 0.00 N ATOM 175 CA ARG A 318 1.480 4.759 1.586 1.00 0.00 C ATOM 176 C ARG A 318 1.046 6.208 1.847 1.00 0.00 C ATOM 177 O ARG A 318 1.678 7.132 1.369 1.00 0.00 O ATOM 178 CB ARG A 318 2.991 4.637 1.808 1.00 0.00 C ATOM 179 CG ARG A 318 3.506 3.292 1.291 1.00 0.00 C ATOM 180 CD ARG A 318 5.036 3.261 1.378 1.00 0.00 C ATOM 181 NE ARG A 318 5.495 4.435 0.582 1.00 0.00 N ATOM 182 CZ ARG A 318 5.895 4.278 -0.649 1.00 0.00 C ATOM 183 NH1 ARG A 318 7.095 3.817 -0.895 1.00 0.00 N ATOM 184 NH2 ARG A 318 5.098 4.594 -1.636 1.00 0.00 N ATOM 0 H ARG A 318 1.670 5.002 -0.533 1.00 0.00 H new ATOM 0 HA ARG A 318 0.909 4.117 2.256 1.00 0.00 H new ATOM 0 HB2 ARG A 318 3.506 5.450 1.296 1.00 0.00 H new ATOM 0 HB3 ARG A 318 3.217 4.735 2.870 1.00 0.00 H new ATOM 0 HG2 ARG A 318 3.081 2.478 1.879 1.00 0.00 H new ATOM 0 HG3 ARG A 318 3.187 3.141 0.260 1.00 0.00 H new ATOM 0 HD2 ARG A 318 5.373 3.330 2.412 1.00 0.00 H new ATOM 0 HD3 ARG A 318 5.435 2.331 0.974 1.00 0.00 H new ATOM 0 HE ARG A 318 5.496 5.365 1.002 1.00 0.00 H new ATOM 0 HH11 ARG A 318 7.718 3.580 -0.123 1.00 0.00 H new ATOM 0 HH12 ARG A 318 7.407 3.695 -1.858 1.00 0.00 H new ATOM 0 HH21 ARG A 318 4.167 4.962 -1.442 1.00 0.00 H new ATOM 0 HH22 ARG A 318 5.407 4.473 -2.600 1.00 0.00 H new ATOM 198 N PRO A 319 -0.002 6.363 2.624 1.00 0.00 N ATOM 199 CA PRO A 319 -0.490 7.723 2.976 1.00 0.00 C ATOM 200 C PRO A 319 0.477 8.380 3.972 1.00 0.00 C ATOM 201 O PRO A 319 0.733 9.567 3.919 1.00 0.00 O ATOM 202 CB PRO A 319 -1.849 7.464 3.620 1.00 0.00 C ATOM 203 CG PRO A 319 -1.775 6.061 4.133 1.00 0.00 C ATOM 204 CD PRO A 319 -0.824 5.309 3.237 1.00 0.00 C ATOM 0 HA PRO A 319 -0.559 8.396 2.121 1.00 0.00 H new ATOM 0 HB2 PRO A 319 -2.044 8.170 4.428 1.00 0.00 H new ATOM 0 HB3 PRO A 319 -2.656 7.577 2.896 1.00 0.00 H new ATOM 0 HG2 PRO A 319 -1.424 6.047 5.165 1.00 0.00 H new ATOM 0 HG3 PRO A 319 -2.761 5.596 4.125 1.00 0.00 H new ATOM 0 HD2 PRO A 319 -0.214 4.606 3.804 1.00 0.00 H new ATOM 0 HD3 PRO A 319 -1.359 4.731 2.483 1.00 0.00 H new ATOM 212 N ASP A 320 1.013 7.596 4.870 1.00 0.00 N ATOM 213 CA ASP A 320 1.974 8.122 5.885 1.00 0.00 C ATOM 214 C ASP A 320 3.380 7.566 5.605 1.00 0.00 C ATOM 215 O ASP A 320 4.052 7.096 6.503 1.00 0.00 O ATOM 216 CB ASP A 320 1.444 7.618 7.233 1.00 0.00 C ATOM 217 CG ASP A 320 0.138 8.340 7.580 1.00 0.00 C ATOM 218 OD1 ASP A 320 0.209 9.390 8.196 1.00 0.00 O ATOM 219 OD2 ASP A 320 -0.912 7.829 7.221 1.00 0.00 O ATOM 0 H ASP A 320 0.822 6.597 4.944 1.00 0.00 H new ATOM 0 HA ASP A 320 2.052 9.209 5.867 1.00 0.00 H new ATOM 0 HB2 ASP A 320 1.275 6.542 7.188 1.00 0.00 H new ATOM 0 HB3 ASP A 320 2.185 7.792 8.013 1.00 0.00 H new ATOM 224 N TYR A 321 3.800 7.600 4.352 1.00 0.00 N ATOM 225 CA TYR A 321 5.150 7.070 3.935 1.00 0.00 C ATOM 226 C TYR A 321 6.148 7.013 5.101 1.00 0.00 C ATOM 227 O TYR A 321 6.428 8.006 5.749 1.00 0.00 O ATOM 228 CB TYR A 321 5.641 8.045 2.857 1.00 0.00 C ATOM 229 CG TYR A 321 7.065 7.711 2.454 1.00 0.00 C ATOM 230 CD1 TYR A 321 7.451 6.378 2.250 1.00 0.00 C ATOM 231 CD2 TYR A 321 7.997 8.741 2.281 1.00 0.00 C ATOM 232 CE1 TYR A 321 8.765 6.079 1.876 1.00 0.00 C ATOM 233 CE2 TYR A 321 9.312 8.440 1.907 1.00 0.00 C ATOM 234 CZ TYR A 321 9.696 7.110 1.703 1.00 0.00 C ATOM 235 OH TYR A 321 10.992 6.816 1.334 1.00 0.00 O ATOM 0 H TYR A 321 3.249 7.983 3.584 1.00 0.00 H new ATOM 0 HA TYR A 321 5.069 6.044 3.575 1.00 0.00 H new ATOM 0 HB2 TYR A 321 4.988 7.994 1.986 1.00 0.00 H new ATOM 0 HB3 TYR A 321 5.592 9.067 3.232 1.00 0.00 H new ATOM 0 HD1 TYR A 321 6.733 5.582 2.382 1.00 0.00 H new ATOM 0 HD2 TYR A 321 7.701 9.768 2.436 1.00 0.00 H new ATOM 0 HE1 TYR A 321 9.062 5.052 1.721 1.00 0.00 H new ATOM 0 HE2 TYR A 321 10.031 9.235 1.776 1.00 0.00 H new ATOM 0 HH TYR A 321 11.438 7.633 1.028 1.00 0.00 H new ATOM 245 N ASN A 322 6.683 5.845 5.354 1.00 0.00 N ATOM 246 CA ASN A 322 7.671 5.675 6.467 1.00 0.00 C ATOM 247 C ASN A 322 8.865 6.622 6.267 1.00 0.00 C ATOM 248 O ASN A 322 9.286 6.854 5.149 1.00 0.00 O ATOM 249 CB ASN A 322 8.133 4.212 6.386 1.00 0.00 C ATOM 250 CG ASN A 322 6.919 3.273 6.417 1.00 0.00 C ATOM 251 OD1 ASN A 322 6.209 3.213 7.402 1.00 0.00 O ATOM 252 ND2 ASN A 322 6.650 2.532 5.375 1.00 0.00 N ATOM 0 H ASN A 322 6.476 4.993 4.833 1.00 0.00 H new ATOM 0 HA ASN A 322 7.233 5.908 7.437 1.00 0.00 H new ATOM 0 HB2 ASN A 322 8.703 4.053 5.470 1.00 0.00 H new ATOM 0 HB3 ASN A 322 8.799 3.986 7.219 1.00 0.00 H new ATOM 0 HD21 ASN A 322 5.846 1.905 5.389 1.00 0.00 H new ATOM 0 HD22 ASN A 322 7.244 2.581 4.547 1.00 0.00 H new ATOM 259 N PRO A 323 9.371 7.142 7.362 1.00 0.00 N ATOM 260 CA PRO A 323 10.526 8.077 7.300 1.00 0.00 C ATOM 261 C PRO A 323 11.812 7.325 6.918 1.00 0.00 C ATOM 262 O PRO A 323 12.281 6.486 7.665 1.00 0.00 O ATOM 263 CB PRO A 323 10.614 8.633 8.720 1.00 0.00 C ATOM 264 CG PRO A 323 9.974 7.593 9.583 1.00 0.00 C ATOM 265 CD PRO A 323 8.925 6.912 8.744 1.00 0.00 C ATOM 0 HA PRO A 323 10.404 8.859 6.550 1.00 0.00 H new ATOM 0 HB2 PRO A 323 11.650 8.806 9.013 1.00 0.00 H new ATOM 0 HB3 PRO A 323 10.096 9.588 8.803 1.00 0.00 H new ATOM 0 HG2 PRO A 323 10.714 6.874 9.934 1.00 0.00 H new ATOM 0 HG3 PRO A 323 9.526 8.047 10.467 1.00 0.00 H new ATOM 0 HD2 PRO A 323 8.861 5.848 8.971 1.00 0.00 H new ATOM 0 HD3 PRO A 323 7.936 7.335 8.920 1.00 0.00 H new ATOM 273 N PRO A 324 12.338 7.651 5.757 1.00 0.00 N ATOM 274 CA PRO A 324 13.581 6.995 5.272 1.00 0.00 C ATOM 275 C PRO A 324 14.809 7.533 6.019 1.00 0.00 C ATOM 276 O PRO A 324 14.688 8.294 6.962 1.00 0.00 O ATOM 277 CB PRO A 324 13.636 7.376 3.796 1.00 0.00 C ATOM 278 CG PRO A 324 12.850 8.645 3.686 1.00 0.00 C ATOM 279 CD PRO A 324 11.833 8.645 4.799 1.00 0.00 C ATOM 0 HA PRO A 324 13.581 5.917 5.432 1.00 0.00 H new ATOM 0 HB2 PRO A 324 14.664 7.520 3.465 1.00 0.00 H new ATOM 0 HB3 PRO A 324 13.207 6.592 3.171 1.00 0.00 H new ATOM 0 HG2 PRO A 324 13.507 9.511 3.767 1.00 0.00 H new ATOM 0 HG3 PRO A 324 12.357 8.708 2.716 1.00 0.00 H new ATOM 0 HD2 PRO A 324 11.746 9.630 5.258 1.00 0.00 H new ATOM 0 HD3 PRO A 324 10.843 8.376 4.432 1.00 0.00 H new ATOM 287 N LEU A 325 15.990 7.139 5.590 1.00 0.00 N ATOM 288 CA LEU A 325 17.259 7.607 6.248 1.00 0.00 C ATOM 289 C LEU A 325 17.368 7.063 7.682 1.00 0.00 C ATOM 290 O LEU A 325 16.382 6.722 8.309 1.00 0.00 O ATOM 291 CB LEU A 325 17.184 9.140 6.251 1.00 0.00 C ATOM 292 CG LEU A 325 18.600 9.727 6.270 1.00 0.00 C ATOM 293 CD1 LEU A 325 19.063 9.998 4.837 1.00 0.00 C ATOM 294 CD2 LEU A 325 18.597 11.038 7.060 1.00 0.00 C ATOM 0 H LEU A 325 16.130 6.506 4.803 1.00 0.00 H new ATOM 0 HA LEU A 325 18.140 7.249 5.715 1.00 0.00 H new ATOM 0 HB2 LEU A 325 16.647 9.489 5.369 1.00 0.00 H new ATOM 0 HB3 LEU A 325 16.625 9.485 7.121 1.00 0.00 H new ATOM 0 HG LEU A 325 19.280 9.017 6.742 1.00 0.00 H new ATOM 0 HD11 LEU A 325 20.070 10.415 4.853 1.00 0.00 H new ATOM 0 HD12 LEU A 325 19.066 9.065 4.273 1.00 0.00 H new ATOM 0 HD13 LEU A 325 18.384 10.707 4.363 1.00 0.00 H new ATOM 0 HD21 LEU A 325 19.603 11.456 7.074 1.00 0.00 H new ATOM 0 HD22 LEU A 325 17.916 11.746 6.587 1.00 0.00 H new ATOM 0 HD23 LEU A 325 18.269 10.846 8.082 1.00 0.00 H new