USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 112 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 303 SER OG : rot 180:sc= 0 USER MOD Single : A 305 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 306 TYR OH : rot 180:sc= 0 USER MOD Single : A 307 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 308 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 312 LYS NZ :NH3+ -161:sc= 0.327 (180deg=0.145) USER MOD ----------------------------------------------------------------- ATOM 101 N SER A 303 -2.587 0.367 -11.373 1.00 25.00 N ATOM 102 CA SER A 303 -3.811 0.138 -12.150 1.00 25.00 C ATOM 103 C SER A 303 -4.450 -1.202 -11.808 1.00 25.00 C ATOM 104 O SER A 303 -5.664 -1.327 -11.801 1.00 25.00 O ATOM 105 CB SER A 303 -3.451 0.151 -13.624 1.00 25.00 C ATOM 106 OG SER A 303 -4.418 -0.524 -14.412 1.00 25.00 O ATOM 0 HA SER A 303 -4.527 0.924 -11.911 1.00 25.00 H new ATOM 0 HB2 SER A 303 -3.360 1.182 -13.966 1.00 25.00 H new ATOM 0 HB3 SER A 303 -2.477 -0.319 -13.764 1.00 25.00 H new ATOM 0 HG SER A 303 -4.152 -0.493 -15.355 1.00 25.00 H new ATOM 112 N GLY A 304 -3.625 -2.196 -11.500 1.00 25.00 N ATOM 113 CA GLY A 304 -4.149 -3.432 -10.932 1.00 25.00 C ATOM 114 C GLY A 304 -4.339 -4.679 -11.770 1.00 25.00 C ATOM 115 O GLY A 304 -4.286 -5.790 -11.240 1.00 25.00 O ATOM 0 H GLY A 304 -2.614 -2.173 -11.630 1.00 25.00 H new ATOM 0 HA2 GLY A 304 -3.490 -3.704 -10.107 1.00 25.00 H new ATOM 0 HA3 GLY A 304 -5.120 -3.193 -10.499 1.00 25.00 H new ATOM 119 N LYS A 305 -4.516 -4.527 -13.078 1.00 25.00 N ATOM 120 CA LYS A 305 -4.628 -5.682 -14.003 1.00 25.00 C ATOM 121 C LYS A 305 -3.346 -6.531 -13.948 1.00 25.00 C ATOM 122 O LYS A 305 -3.284 -7.665 -14.412 1.00 25.00 O ATOM 123 CB LYS A 305 -4.911 -5.170 -15.428 1.00 25.00 C ATOM 124 CG LYS A 305 -3.911 -4.128 -15.960 1.00 25.00 C ATOM 125 CD LYS A 305 -4.344 -3.635 -17.280 1.00 25.00 C ATOM 126 CE LYS A 305 -3.964 -4.750 -18.153 1.00 25.00 C ATOM 127 NZ LYS A 305 -4.126 -4.504 -19.636 1.00 25.00 N ATOM 0 H LYS A 305 -4.587 -3.618 -13.536 1.00 25.00 H new ATOM 0 HA LYS A 305 -5.457 -6.321 -13.699 1.00 25.00 H new ATOM 0 HB2 LYS A 305 -4.920 -6.022 -16.108 1.00 25.00 H new ATOM 0 HB3 LYS A 305 -5.910 -4.735 -15.449 1.00 25.00 H new ATOM 0 HG2 LYS A 305 -3.835 -3.296 -15.260 1.00 25.00 H new ATOM 0 HG3 LYS A 305 -2.918 -4.572 -16.037 1.00 25.00 H new ATOM 0 HD2 LYS A 305 -5.415 -3.437 -17.312 1.00 25.00 H new ATOM 0 HD3 LYS A 305 -3.840 -2.709 -17.556 1.00 25.00 H new ATOM 0 HE2 LYS A 305 -2.922 -5.003 -17.957 1.00 25.00 H new ATOM 0 HE3 LYS A 305 -4.560 -5.621 -17.880 1.00 25.00 H new ATOM 0 HZ1 LYS A 305 -3.831 -5.351 -20.163 1.00 25.00 H new ATOM 0 HZ2 LYS A 305 -5.123 -4.295 -19.846 1.00 25.00 H new ATOM 0 HZ3 LYS A 305 -3.536 -3.696 -19.920 1.00 25.00 H new ATOM 141 N TYR A 306 -2.344 -5.928 -13.344 1.00 25.00 N ATOM 142 CA TYR A 306 -1.004 -6.440 -13.155 1.00 25.00 C ATOM 143 C TYR A 306 -0.954 -7.720 -12.344 1.00 25.00 C ATOM 144 O TYR A 306 -0.001 -8.472 -12.462 1.00 25.00 O ATOM 145 CB TYR A 306 -0.183 -5.329 -12.490 1.00 25.00 C ATOM 146 CG TYR A 306 -0.032 -4.136 -13.416 1.00 25.00 C ATOM 147 CD1 TYR A 306 -1.149 -3.347 -13.760 1.00 25.00 C ATOM 148 CD2 TYR A 306 1.212 -3.800 -13.973 1.00 25.00 C ATOM 149 CE1 TYR A 306 -1.056 -2.309 -14.640 1.00 25.00 C ATOM 150 CE2 TYR A 306 1.331 -2.710 -14.863 1.00 25.00 C ATOM 151 CZ TYR A 306 0.188 -1.973 -15.203 1.00 25.00 C ATOM 152 OH TYR A 306 0.281 -0.918 -16.075 1.00 25.00 O ATOM 0 H TYR A 306 -2.454 -4.997 -12.942 1.00 25.00 H new ATOM 0 HA TYR A 306 -0.590 -6.711 -14.126 1.00 25.00 H new ATOM 0 HB2 TYR A 306 -0.668 -5.017 -11.565 1.00 25.00 H new ATOM 0 HB3 TYR A 306 0.801 -5.711 -12.220 1.00 25.00 H new ATOM 0 HD1 TYR A 306 -2.106 -3.571 -13.313 1.00 25.00 H new ATOM 0 HD2 TYR A 306 2.086 -4.381 -13.718 1.00 25.00 H new ATOM 0 HE1 TYR A 306 -1.938 -1.745 -14.904 1.00 25.00 H new ATOM 0 HE2 TYR A 306 2.293 -2.447 -15.278 1.00 25.00 H new ATOM 0 HH TYR A 306 1.210 -0.819 -16.371 1.00 25.00 H new ATOM 162 N LYS A 307 -1.980 -7.995 -11.547 1.00 25.00 N ATOM 163 CA LYS A 307 -2.035 -9.266 -10.832 1.00 25.00 C ATOM 164 C LYS A 307 -1.960 -10.422 -11.829 1.00 25.00 C ATOM 165 O LYS A 307 -1.272 -11.396 -11.592 1.00 25.00 O ATOM 166 CB LYS A 307 -3.306 -9.354 -9.991 1.00 25.00 C ATOM 167 CG LYS A 307 -3.155 -10.209 -8.737 1.00 25.00 C ATOM 168 CD LYS A 307 -2.327 -9.555 -7.697 1.00 25.00 C ATOM 169 CE LYS A 307 -2.035 -10.662 -6.757 1.00 25.00 C ATOM 170 NZ LYS A 307 -0.908 -10.384 -5.795 1.00 25.00 N ATOM 0 H LYS A 307 -2.769 -7.371 -11.381 1.00 25.00 H new ATOM 0 HA LYS A 307 -1.182 -9.331 -10.156 1.00 25.00 H new ATOM 0 HB2 LYS A 307 -3.608 -8.348 -9.700 1.00 25.00 H new ATOM 0 HB3 LYS A 307 -4.109 -9.763 -10.604 1.00 25.00 H new ATOM 0 HG2 LYS A 307 -4.142 -10.424 -8.328 1.00 25.00 H new ATOM 0 HG3 LYS A 307 -2.706 -11.165 -9.006 1.00 25.00 H new ATOM 0 HD2 LYS A 307 -1.415 -9.130 -8.116 1.00 25.00 H new ATOM 0 HD3 LYS A 307 -2.862 -8.741 -7.208 1.00 25.00 H new ATOM 0 HE2 LYS A 307 -2.937 -10.885 -6.186 1.00 25.00 H new ATOM 0 HE3 LYS A 307 -1.793 -11.556 -7.332 1.00 25.00 H new ATOM 0 HZ1 LYS A 307 -0.770 -11.207 -5.175 1.00 25.00 H new ATOM 0 HZ2 LYS A 307 -0.034 -10.201 -6.328 1.00 25.00 H new ATOM 0 HZ3 LYS A 307 -1.142 -9.551 -5.218 1.00 25.00 H new ATOM 184 N LYS A 308 -2.662 -10.299 -12.948 1.00 25.00 N ATOM 185 CA LYS A 308 -2.554 -11.277 -14.032 1.00 25.00 C ATOM 186 C LYS A 308 -1.385 -10.995 -14.975 1.00 25.00 C ATOM 187 O LYS A 308 -0.711 -11.905 -15.412 1.00 25.00 O ATOM 188 CB LYS A 308 -3.850 -11.311 -14.855 1.00 25.00 C ATOM 189 CG LYS A 308 -5.134 -11.284 -14.026 1.00 25.00 C ATOM 190 CD LYS A 308 -5.232 -12.503 -13.122 1.00 25.00 C ATOM 191 CE LYS A 308 -5.292 -13.794 -13.955 1.00 25.00 C ATOM 192 NZ LYS A 308 -6.659 -14.072 -14.526 1.00 25.00 N ATOM 0 H LYS A 308 -3.312 -9.535 -13.132 1.00 25.00 H new ATOM 0 HA LYS A 308 -2.377 -12.240 -13.553 1.00 25.00 H new ATOM 0 HB2 LYS A 308 -3.855 -10.459 -15.535 1.00 25.00 H new ATOM 0 HB3 LYS A 308 -3.850 -12.211 -15.471 1.00 25.00 H new ATOM 0 HG2 LYS A 308 -5.161 -10.377 -13.422 1.00 25.00 H new ATOM 0 HG3 LYS A 308 -5.998 -11.250 -14.690 1.00 25.00 H new ATOM 0 HD2 LYS A 308 -4.372 -12.536 -12.453 1.00 25.00 H new ATOM 0 HD3 LYS A 308 -6.121 -12.427 -12.496 1.00 25.00 H new ATOM 0 HE2 LYS A 308 -4.572 -13.726 -14.771 1.00 25.00 H new ATOM 0 HE3 LYS A 308 -4.988 -14.635 -13.332 1.00 25.00 H new ATOM 0 HZ1 LYS A 308 -6.633 -14.954 -15.076 1.00 25.00 H new ATOM 0 HZ2 LYS A 308 -7.346 -14.167 -13.751 1.00 25.00 H new ATOM 0 HZ3 LYS A 308 -6.943 -13.286 -15.146 1.00 25.00 H new ATOM 206 N VAL A 309 -1.186 -9.725 -15.301 1.00 25.00 N ATOM 207 CA VAL A 309 -0.196 -9.316 -16.310 1.00 25.00 C ATOM 208 C VAL A 309 1.263 -9.309 -15.855 1.00 25.00 C ATOM 209 O VAL A 309 2.087 -9.972 -16.432 1.00 25.00 O ATOM 210 CB VAL A 309 -0.542 -7.878 -16.839 1.00 25.00 C ATOM 211 CG1 VAL A 309 0.504 -7.348 -17.832 1.00 25.00 C ATOM 212 CG2 VAL A 309 -1.922 -7.874 -17.502 1.00 25.00 C ATOM 0 H VAL A 309 -1.698 -8.948 -14.882 1.00 25.00 H new ATOM 0 HA VAL A 309 -0.270 -10.082 -17.082 1.00 25.00 H new ATOM 0 HB VAL A 309 -0.542 -7.216 -15.973 1.00 25.00 H new ATOM 0 HG11 VAL A 309 0.216 -6.351 -18.166 1.00 25.00 H new ATOM 0 HG12 VAL A 309 1.477 -7.300 -17.344 1.00 25.00 H new ATOM 0 HG13 VAL A 309 0.561 -8.016 -18.691 1.00 25.00 H new ATOM 0 HG21 VAL A 309 -2.149 -6.871 -17.864 1.00 25.00 H new ATOM 0 HG22 VAL A 309 -1.925 -8.571 -18.340 1.00 25.00 H new ATOM 0 HG23 VAL A 309 -2.676 -8.176 -16.775 1.00 25.00 H new ATOM 222 N GLU A 310 1.594 -8.538 -14.837 1.00 25.00 N ATOM 223 CA GLU A 310 2.995 -8.347 -14.468 1.00 25.00 C ATOM 224 C GLU A 310 3.626 -9.588 -13.883 1.00 25.00 C ATOM 225 O GLU A 310 4.801 -9.852 -14.092 1.00 25.00 O ATOM 226 CB GLU A 310 3.084 -7.253 -13.434 1.00 25.00 C ATOM 227 CG GLU A 310 4.246 -6.288 -13.655 1.00 25.00 C ATOM 228 CD GLU A 310 4.254 -5.135 -12.660 1.00 25.00 C ATOM 229 OE1 GLU A 310 3.445 -5.140 -11.704 1.00 25.00 O ATOM 230 OE2 GLU A 310 5.068 -4.201 -12.838 1.00 25.00 O ATOM 0 H GLU A 310 0.925 -8.036 -14.253 1.00 25.00 H new ATOM 0 HA GLU A 310 3.532 -8.094 -15.382 1.00 25.00 H new ATOM 0 HB2 GLU A 310 2.151 -6.689 -13.434 1.00 25.00 H new ATOM 0 HB3 GLU A 310 3.183 -7.706 -12.447 1.00 25.00 H new ATOM 0 HG2 GLU A 310 5.186 -6.835 -13.578 1.00 25.00 H new ATOM 0 HG3 GLU A 310 4.192 -5.888 -14.667 1.00 25.00 H new ATOM 237 N ILE A 311 2.828 -10.355 -13.155 1.00 25.00 N ATOM 238 CA ILE A 311 3.310 -11.589 -12.542 1.00 25.00 C ATOM 239 C ILE A 311 3.736 -12.526 -13.668 1.00 25.00 C ATOM 240 O ILE A 311 4.693 -13.282 -13.531 1.00 25.00 O ATOM 241 CB ILE A 311 2.206 -12.240 -11.646 1.00 25.00 C ATOM 242 CG1 ILE A 311 1.763 -11.259 -10.530 1.00 25.00 C ATOM 243 CG2 ILE A 311 2.702 -13.574 -11.028 1.00 25.00 C ATOM 244 CD1 ILE A 311 2.874 -10.793 -9.548 1.00 25.00 C ATOM 0 H ILE A 311 1.846 -10.148 -12.973 1.00 25.00 H new ATOM 0 HA ILE A 311 4.157 -11.382 -11.888 1.00 25.00 H new ATOM 0 HB ILE A 311 1.346 -12.460 -12.279 1.00 25.00 H new ATOM 0 HG12 ILE A 311 1.329 -10.377 -11.001 1.00 25.00 H new ATOM 0 HG13 ILE A 311 0.970 -11.733 -9.951 1.00 25.00 H new ATOM 0 HG21 ILE A 311 1.914 -14.004 -10.410 1.00 25.00 H new ATOM 0 HG22 ILE A 311 2.959 -14.271 -11.826 1.00 25.00 H new ATOM 0 HG23 ILE A 311 3.582 -13.385 -10.414 1.00 25.00 H new ATOM 0 HD11 ILE A 311 2.447 -10.111 -8.813 1.00 25.00 H new ATOM 0 HD12 ILE A 311 3.295 -11.659 -9.038 1.00 25.00 H new ATOM 0 HD13 ILE A 311 3.660 -10.282 -10.104 1.00 25.00 H new ATOM 256 N LYS A 312 3.035 -12.449 -14.791 1.00 25.00 N ATOM 257 CA LYS A 312 3.365 -13.236 -15.957 1.00 25.00 C ATOM 258 C LYS A 312 4.703 -12.849 -16.546 1.00 25.00 C ATOM 259 O LYS A 312 5.557 -13.696 -16.755 1.00 25.00 O ATOM 260 CB LYS A 312 2.305 -12.988 -17.015 1.00 25.00 C ATOM 261 CG LYS A 312 1.825 -14.205 -17.640 1.00 25.00 C ATOM 262 CD LYS A 312 1.413 -13.948 -19.100 1.00 25.00 C ATOM 263 CE LYS A 312 2.538 -14.287 -20.116 1.00 25.00 C ATOM 264 NZ LYS A 312 3.804 -13.463 -19.989 1.00 25.00 N ATOM 0 H LYS A 312 2.226 -11.840 -14.913 1.00 25.00 H new ATOM 0 HA LYS A 312 3.410 -14.282 -15.654 1.00 25.00 H new ATOM 0 HB2 LYS A 312 1.464 -12.464 -16.561 1.00 25.00 H new ATOM 0 HB3 LYS A 312 2.714 -12.330 -17.782 1.00 25.00 H new ATOM 0 HG2 LYS A 312 2.604 -14.967 -17.607 1.00 25.00 H new ATOM 0 HG3 LYS A 312 0.974 -14.594 -17.081 1.00 25.00 H new ATOM 0 HD2 LYS A 312 0.530 -14.543 -19.333 1.00 25.00 H new ATOM 0 HD3 LYS A 312 1.132 -12.901 -19.214 1.00 25.00 H new ATOM 0 HE2 LYS A 312 2.798 -15.340 -20.005 1.00 25.00 H new ATOM 0 HE3 LYS A 312 2.143 -14.161 -21.124 1.00 25.00 H new ATOM 0 HZ1 LYS A 312 4.348 -13.525 -20.873 1.00 25.00 H new ATOM 0 HZ2 LYS A 312 3.555 -12.470 -19.804 1.00 25.00 H new ATOM 0 HZ3 LYS A 312 4.378 -13.828 -19.202 1.00 25.00 H new ATOM 278 N GLU A 313 4.869 -11.565 -16.832 1.00 25.00 N ATOM 279 CA GLU A 313 6.081 -11.105 -17.501 1.00 25.00 C ATOM 280 C GLU A 313 7.308 -11.356 -16.631 1.00 25.00 C ATOM 281 O GLU A 313 8.328 -11.842 -17.093 1.00 25.00 O ATOM 282 CB GLU A 313 5.993 -9.631 -17.867 1.00 25.00 C ATOM 283 CG GLU A 313 4.690 -9.255 -18.535 1.00 25.00 C ATOM 284 CD GLU A 313 4.257 -10.192 -19.660 1.00 25.00 C ATOM 285 OE1 GLU A 313 5.042 -10.443 -20.584 1.00 25.00 O ATOM 286 OE2 GLU A 313 3.100 -10.674 -19.610 1.00 25.00 O ATOM 0 H GLU A 313 4.193 -10.833 -16.616 1.00 25.00 H new ATOM 0 HA GLU A 313 6.179 -11.677 -18.424 1.00 25.00 H new ATOM 0 HB2 GLU A 313 6.116 -9.032 -16.965 1.00 25.00 H new ATOM 0 HB3 GLU A 313 6.819 -9.379 -18.532 1.00 25.00 H new ATOM 0 HG2 GLU A 313 3.904 -9.229 -17.780 1.00 25.00 H new ATOM 0 HG3 GLU A 313 4.781 -8.245 -18.936 1.00 25.00 H new ATOM 293 N LEU A 314 7.193 -11.026 -15.352 1.00 25.00 N ATOM 294 CA LEU A 314 8.290 -11.182 -14.413 1.00 25.00 C ATOM 295 C LEU A 314 8.598 -12.655 -14.150 1.00 25.00 C ATOM 296 O LEU A 314 9.744 -13.024 -13.917 1.00 25.00 O ATOM 297 CB LEU A 314 7.911 -10.479 -13.108 1.00 25.00 C ATOM 298 CG LEU A 314 8.966 -10.490 -11.998 1.00 25.00 C ATOM 299 CD1 LEU A 314 10.265 -9.795 -12.424 1.00 25.00 C ATOM 300 CD2 LEU A 314 8.398 -9.809 -10.752 1.00 25.00 C ATOM 0 H LEU A 314 6.341 -10.645 -14.940 1.00 25.00 H new ATOM 0 HA LEU A 314 9.189 -10.736 -14.838 1.00 25.00 H new ATOM 0 HB2 LEU A 314 7.667 -9.442 -13.337 1.00 25.00 H new ATOM 0 HB3 LEU A 314 7.003 -10.942 -12.721 1.00 25.00 H new ATOM 0 HG LEU A 314 9.211 -11.530 -11.782 1.00 25.00 H new ATOM 0 HD11 LEU A 314 10.982 -9.829 -11.603 1.00 25.00 H new ATOM 0 HD12 LEU A 314 10.683 -10.305 -13.292 1.00 25.00 H new ATOM 0 HD13 LEU A 314 10.055 -8.756 -12.680 1.00 25.00 H new ATOM 0 HD21 LEU A 314 9.147 -9.816 -9.960 1.00 25.00 H new ATOM 0 HD22 LEU A 314 8.131 -8.779 -10.990 1.00 25.00 H new ATOM 0 HD23 LEU A 314 7.511 -10.346 -10.416 1.00 25.00 H new