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 Set 1.1: A 303 SER OG : rot 120:sc= 0.494 USER MOD Set 1.2: A 305 LYS NZ :NH3+ 178:sc= 0.529 (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+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 101 N SER A 303 -2.275 0.421 -11.299 1.00 25.00 N ATOM 102 CA SER A 303 -3.416 0.241 -12.210 1.00 25.00 C ATOM 103 C SER A 303 -4.133 -1.089 -11.975 1.00 25.00 C ATOM 104 O SER A 303 -5.326 -1.213 -12.221 1.00 25.00 O ATOM 105 CB SER A 303 -2.908 0.272 -13.632 1.00 25.00 C ATOM 106 OG SER A 303 -3.959 0.066 -14.566 1.00 25.00 O ATOM 0 HA SER A 303 -4.128 1.045 -12.023 1.00 25.00 H new ATOM 0 HB2 SER A 303 -2.429 1.232 -13.827 1.00 25.00 H new ATOM 0 HB3 SER A 303 -2.147 -0.497 -13.764 1.00 25.00 H new ATOM 0 HG SER A 303 -4.029 0.845 -15.157 1.00 25.00 H new ATOM 112 N GLY A 304 -3.405 -2.077 -11.481 1.00 25.00 N ATOM 113 CA GLY A 304 -4.044 -3.273 -10.948 1.00 25.00 C ATOM 114 C GLY A 304 -4.277 -4.522 -11.773 1.00 25.00 C ATOM 115 O GLY A 304 -4.352 -5.621 -11.220 1.00 25.00 O ATOM 0 H GLY A 304 -2.386 -2.078 -11.437 1.00 25.00 H new ATOM 0 HA2 GLY A 304 -3.455 -3.579 -10.083 1.00 25.00 H new ATOM 0 HA3 GLY A 304 -5.020 -2.962 -10.575 1.00 25.00 H new ATOM 119 N LYS A 305 -4.364 -4.398 -13.090 1.00 25.00 N ATOM 120 CA LYS A 305 -4.556 -5.570 -13.976 1.00 25.00 C ATOM 121 C LYS A 305 -3.360 -6.525 -13.861 1.00 25.00 C ATOM 122 O LYS A 305 -3.392 -7.680 -14.279 1.00 25.00 O ATOM 123 CB LYS A 305 -4.711 -5.111 -15.438 1.00 25.00 C ATOM 124 CG LYS A 305 -6.045 -4.407 -15.753 1.00 25.00 C ATOM 125 CD LYS A 305 -5.960 -2.927 -15.618 1.00 25.00 C ATOM 126 CE LYS A 305 -5.183 -2.557 -16.809 1.00 25.00 C ATOM 127 NZ LYS A 305 -5.151 -1.076 -17.102 1.00 25.00 N ATOM 0 H LYS A 305 -4.307 -3.506 -13.581 1.00 25.00 H new ATOM 0 HA LYS A 305 -5.461 -6.093 -13.667 1.00 25.00 H new ATOM 0 HB2 LYS A 305 -3.892 -4.434 -15.681 1.00 25.00 H new ATOM 0 HB3 LYS A 305 -4.611 -5.979 -16.090 1.00 25.00 H new ATOM 0 HG2 LYS A 305 -6.353 -4.658 -16.768 1.00 25.00 H new ATOM 0 HG3 LYS A 305 -6.817 -4.785 -15.083 1.00 25.00 H new ATOM 0 HD2 LYS A 305 -6.945 -2.460 -15.612 1.00 25.00 H new ATOM 0 HD3 LYS A 305 -5.461 -2.629 -14.696 1.00 25.00 H new ATOM 0 HE2 LYS A 305 -4.160 -2.912 -16.684 1.00 25.00 H new ATOM 0 HE3 LYS A 305 -5.597 -3.076 -17.673 1.00 25.00 H new ATOM 0 HZ1 LYS A 305 -4.556 -0.900 -17.936 1.00 25.00 H new ATOM 0 HZ2 LYS A 305 -6.117 -0.738 -17.288 1.00 25.00 H new ATOM 0 HZ3 LYS A 305 -4.759 -0.569 -16.283 1.00 25.00 H new ATOM 141 N TYR A 306 -2.319 -5.985 -13.264 1.00 25.00 N ATOM 142 CA TYR A 306 -1.015 -6.585 -13.082 1.00 25.00 C ATOM 143 C TYR A 306 -1.000 -7.900 -12.326 1.00 25.00 C ATOM 144 O TYR A 306 -0.086 -8.680 -12.511 1.00 25.00 O ATOM 145 CB TYR A 306 -0.134 -5.541 -12.385 1.00 25.00 C ATOM 146 CG TYR A 306 0.124 -4.347 -13.290 1.00 25.00 C ATOM 147 CD1 TYR A 306 -0.924 -3.475 -13.664 1.00 25.00 C ATOM 148 CD2 TYR A 306 1.410 -4.096 -13.801 1.00 25.00 C ATOM 149 CE1 TYR A 306 -0.714 -2.438 -14.537 1.00 25.00 C ATOM 150 CE2 TYR A 306 1.642 -3.019 -14.680 1.00 25.00 C ATOM 151 CZ TYR A 306 0.572 -2.193 -15.051 1.00 25.00 C ATOM 152 OH TYR A 306 0.779 -1.148 -15.909 1.00 25.00 O ATOM 0 H TYR A 306 -2.366 -5.048 -12.865 1.00 25.00 H new ATOM 0 HA TYR A 306 -0.637 -6.857 -14.068 1.00 25.00 H new ATOM 0 HB2 TYR A 306 -0.618 -5.207 -11.467 1.00 25.00 H new ATOM 0 HB3 TYR A 306 0.815 -5.995 -12.098 1.00 25.00 H new ATOM 0 HD1 TYR A 306 -1.911 -3.629 -13.254 1.00 25.00 H new ATOM 0 HD2 TYR A 306 2.231 -4.737 -13.516 1.00 25.00 H new ATOM 0 HE1 TYR A 306 -1.540 -1.807 -14.831 1.00 25.00 H new ATOM 0 HE2 TYR A 306 2.634 -2.832 -15.064 1.00 25.00 H new ATOM 0 HH TYR A 306 1.724 -1.120 -16.168 1.00 25.00 H new ATOM 162 N LYS A 307 -2.005 -8.182 -11.506 1.00 25.00 N ATOM 163 CA LYS A 307 -2.075 -9.490 -10.871 1.00 25.00 C ATOM 164 C LYS A 307 -2.104 -10.606 -11.915 1.00 25.00 C ATOM 165 O LYS A 307 -1.483 -11.634 -11.733 1.00 25.00 O ATOM 166 CB LYS A 307 -3.295 -9.575 -9.959 1.00 25.00 C ATOM 167 CG LYS A 307 -3.121 -10.540 -8.797 1.00 25.00 C ATOM 168 CD LYS A 307 -2.147 -10.045 -7.797 1.00 25.00 C ATOM 169 CE LYS A 307 -1.866 -11.249 -6.971 1.00 25.00 C ATOM 170 NZ LYS A 307 -0.589 -11.179 -6.170 1.00 25.00 N ATOM 0 H LYS A 307 -2.763 -7.542 -11.270 1.00 25.00 H new ATOM 0 HA LYS A 307 -1.179 -9.621 -10.265 1.00 25.00 H new ATOM 0 HB2 LYS A 307 -3.514 -8.582 -9.566 1.00 25.00 H new ATOM 0 HB3 LYS A 307 -4.159 -9.882 -10.549 1.00 25.00 H new ATOM 0 HG2 LYS A 307 -4.085 -10.701 -8.314 1.00 25.00 H new ATOM 0 HG3 LYS A 307 -2.789 -11.506 -9.177 1.00 25.00 H new ATOM 0 HD2 LYS A 307 -1.243 -9.662 -8.271 1.00 25.00 H new ATOM 0 HD3 LYS A 307 -2.562 -9.234 -7.198 1.00 25.00 H new ATOM 0 HE2 LYS A 307 -2.700 -11.407 -6.287 1.00 25.00 H new ATOM 0 HE3 LYS A 307 -1.821 -12.120 -7.625 1.00 25.00 H new ATOM 0 HZ1 LYS A 307 -0.472 -12.057 -5.625 1.00 25.00 H new ATOM 0 HZ2 LYS A 307 0.219 -11.061 -6.814 1.00 25.00 H new ATOM 0 HZ3 LYS A 307 -0.632 -10.370 -5.518 1.00 25.00 H new ATOM 184 N LYS A 308 -2.817 -10.391 -13.014 1.00 25.00 N ATOM 185 CA LYS A 308 -2.813 -11.353 -14.121 1.00 25.00 C ATOM 186 C LYS A 308 -1.638 -11.135 -15.077 1.00 25.00 C ATOM 187 O LYS A 308 -1.091 -12.082 -15.615 1.00 25.00 O ATOM 188 CB LYS A 308 -4.123 -11.293 -14.909 1.00 25.00 C ATOM 189 CG LYS A 308 -5.266 -12.001 -14.196 1.00 25.00 C ATOM 190 CD LYS A 308 -6.159 -11.018 -13.475 1.00 25.00 C ATOM 191 CE LYS A 308 -6.851 -10.133 -14.496 1.00 25.00 C ATOM 192 NZ LYS A 308 -7.804 -9.145 -13.871 1.00 25.00 N ATOM 0 H LYS A 308 -3.401 -9.569 -13.167 1.00 25.00 H new ATOM 0 HA LYS A 308 -2.706 -12.339 -13.668 1.00 25.00 H new ATOM 0 HB2 LYS A 308 -4.394 -10.251 -15.077 1.00 25.00 H new ATOM 0 HB3 LYS A 308 -3.975 -11.746 -15.889 1.00 25.00 H new ATOM 0 HG2 LYS A 308 -5.854 -12.566 -14.919 1.00 25.00 H new ATOM 0 HG3 LYS A 308 -4.862 -12.719 -13.482 1.00 25.00 H new ATOM 0 HD2 LYS A 308 -6.898 -11.551 -12.877 1.00 25.00 H new ATOM 0 HD3 LYS A 308 -5.571 -10.410 -12.788 1.00 25.00 H new ATOM 0 HE2 LYS A 308 -6.098 -9.591 -15.068 1.00 25.00 H new ATOM 0 HE3 LYS A 308 -7.397 -10.760 -15.201 1.00 25.00 H new ATOM 0 HZ1 LYS A 308 -8.246 -8.570 -14.616 1.00 25.00 H new ATOM 0 HZ2 LYS A 308 -8.541 -9.658 -13.347 1.00 25.00 H new ATOM 0 HZ3 LYS A 308 -7.283 -8.525 -13.218 1.00 25.00 H new ATOM 206 N VAL A 309 -1.291 -9.875 -15.300 1.00 25.00 N ATOM 207 CA VAL A 309 -0.284 -9.506 -16.307 1.00 25.00 C ATOM 208 C VAL A 309 1.175 -9.564 -15.833 1.00 25.00 C ATOM 209 O VAL A 309 1.971 -10.307 -16.371 1.00 25.00 O ATOM 210 CB VAL A 309 -0.581 -8.038 -16.811 1.00 25.00 C ATOM 211 CG1 VAL A 309 0.447 -7.549 -17.838 1.00 25.00 C ATOM 212 CG2 VAL A 309 -1.994 -7.950 -17.419 1.00 25.00 C ATOM 0 H VAL A 309 -1.690 -9.081 -14.798 1.00 25.00 H new ATOM 0 HA VAL A 309 -0.375 -10.254 -17.095 1.00 25.00 H new ATOM 0 HB VAL A 309 -0.512 -7.390 -15.937 1.00 25.00 H new ATOM 0 HG11 VAL A 309 0.195 -6.536 -18.150 1.00 25.00 H new ATOM 0 HG12 VAL A 309 1.440 -7.554 -17.389 1.00 25.00 H new ATOM 0 HG13 VAL A 309 0.437 -8.209 -18.705 1.00 25.00 H new ATOM 0 HG21 VAL A 309 -2.180 -6.932 -17.760 1.00 25.00 H new ATOM 0 HG22 VAL A 309 -2.070 -8.635 -18.263 1.00 25.00 H new ATOM 0 HG23 VAL A 309 -2.732 -8.220 -16.664 1.00 25.00 H new ATOM 222 N GLU A 310 1.529 -8.772 -14.837 1.00 25.00 N ATOM 223 CA GLU A 310 2.928 -8.605 -14.440 1.00 25.00 C ATOM 224 C GLU A 310 3.520 -9.852 -13.833 1.00 25.00 C ATOM 225 O GLU A 310 4.700 -10.114 -13.977 1.00 25.00 O ATOM 226 CB GLU A 310 3.025 -7.486 -13.419 1.00 25.00 C ATOM 227 CG GLU A 310 4.342 -6.725 -13.451 1.00 25.00 C ATOM 228 CD GLU A 310 4.412 -5.657 -12.370 1.00 25.00 C ATOM 229 OE1 GLU A 310 4.327 -6.005 -11.170 1.00 25.00 O ATOM 230 OE2 GLU A 310 4.541 -4.462 -12.710 1.00 25.00 O ATOM 0 H GLU A 310 0.868 -8.229 -14.282 1.00 25.00 H new ATOM 0 HA GLU A 310 3.490 -8.375 -15.345 1.00 25.00 H new ATOM 0 HB2 GLU A 310 2.208 -6.784 -13.587 1.00 25.00 H new ATOM 0 HB3 GLU A 310 2.885 -7.905 -12.423 1.00 25.00 H new ATOM 0 HG2 GLU A 310 5.168 -7.425 -13.323 1.00 25.00 H new ATOM 0 HG3 GLU A 310 4.468 -6.260 -14.429 1.00 25.00 H new ATOM 237 N ILE A 311 2.683 -10.625 -13.161 1.00 25.00 N ATOM 238 CA ILE A 311 3.132 -11.854 -12.517 1.00 25.00 C ATOM 239 C ILE A 311 3.655 -12.815 -13.592 1.00 25.00 C ATOM 240 O ILE A 311 4.505 -13.654 -13.317 1.00 25.00 O ATOM 241 CB ILE A 311 1.976 -12.492 -11.669 1.00 25.00 C ATOM 242 CG1 ILE A 311 1.483 -11.492 -10.590 1.00 25.00 C ATOM 243 CG2 ILE A 311 2.423 -13.817 -10.999 1.00 25.00 C ATOM 244 CD1 ILE A 311 2.548 -11.014 -9.561 1.00 25.00 C ATOM 0 H ILE A 311 1.689 -10.426 -13.046 1.00 25.00 H new ATOM 0 HA ILE A 311 3.943 -11.635 -11.823 1.00 25.00 H new ATOM 0 HB ILE A 311 1.156 -12.720 -12.350 1.00 25.00 H new ATOM 0 HG12 ILE A 311 1.076 -10.616 -11.095 1.00 25.00 H new ATOM 0 HG13 ILE A 311 0.661 -11.955 -10.043 1.00 25.00 H new ATOM 0 HG21 ILE A 311 1.596 -14.229 -10.420 1.00 25.00 H new ATOM 0 HG22 ILE A 311 2.720 -14.531 -11.767 1.00 25.00 H new ATOM 0 HG23 ILE A 311 3.268 -13.623 -10.338 1.00 25.00 H new ATOM 0 HD11 ILE A 311 2.088 -10.319 -8.858 1.00 25.00 H new ATOM 0 HD12 ILE A 311 2.941 -11.874 -9.018 1.00 25.00 H new ATOM 0 HD13 ILE A 311 3.362 -10.514 -10.086 1.00 25.00 H new ATOM 256 N LYS A 312 3.174 -12.671 -14.821 1.00 25.00 N ATOM 257 CA LYS A 312 3.671 -13.508 -15.916 1.00 25.00 C ATOM 258 C LYS A 312 4.910 -12.907 -16.549 1.00 25.00 C ATOM 259 O LYS A 312 5.886 -13.608 -16.772 1.00 25.00 O ATOM 260 CB LYS A 312 2.622 -13.699 -17.009 1.00 25.00 C ATOM 261 CG LYS A 312 1.615 -14.777 -16.692 1.00 25.00 C ATOM 262 CD LYS A 312 0.937 -15.237 -17.968 1.00 25.00 C ATOM 263 CE LYS A 312 0.055 -16.446 -17.712 1.00 25.00 C ATOM 264 NZ LYS A 312 -0.384 -17.055 -19.012 1.00 25.00 N ATOM 0 H LYS A 312 2.455 -11.998 -15.086 1.00 25.00 H new ATOM 0 HA LYS A 312 3.910 -14.475 -15.473 1.00 25.00 H new ATOM 0 HB2 LYS A 312 2.097 -12.757 -17.167 1.00 25.00 H new ATOM 0 HB3 LYS A 312 3.124 -13.945 -17.945 1.00 25.00 H new ATOM 0 HG2 LYS A 312 2.110 -15.619 -16.208 1.00 25.00 H new ATOM 0 HG3 LYS A 312 0.872 -14.398 -15.990 1.00 25.00 H new ATOM 0 HD2 LYS A 312 0.336 -14.425 -18.378 1.00 25.00 H new ATOM 0 HD3 LYS A 312 1.691 -15.484 -18.715 1.00 25.00 H new ATOM 0 HE2 LYS A 312 0.600 -17.184 -17.123 1.00 25.00 H new ATOM 0 HE3 LYS A 312 -0.817 -16.152 -17.128 1.00 25.00 H new ATOM 0 HZ1 LYS A 312 -0.987 -17.881 -18.822 1.00 25.00 H new ATOM 0 HZ2 LYS A 312 -0.921 -16.353 -19.560 1.00 25.00 H new ATOM 0 HZ3 LYS A 312 0.451 -17.353 -19.555 1.00 25.00 H new ATOM 278 N GLU A 313 4.870 -11.617 -16.848 1.00 25.00 N ATOM 279 CA GLU A 313 6.000 -10.971 -17.520 1.00 25.00 C ATOM 280 C GLU A 313 7.261 -11.040 -16.660 1.00 25.00 C ATOM 281 O GLU A 313 8.332 -11.405 -17.129 1.00 25.00 O ATOM 282 CB GLU A 313 5.690 -9.520 -17.865 1.00 25.00 C ATOM 283 CG GLU A 313 4.386 -9.340 -18.606 1.00 25.00 C ATOM 284 CD GLU A 313 4.208 -10.272 -19.796 1.00 25.00 C ATOM 285 OE1 GLU A 313 5.025 -10.220 -20.734 1.00 25.00 O ATOM 286 OE2 GLU A 313 3.227 -11.055 -19.788 1.00 25.00 O ATOM 0 H GLU A 313 4.084 -11.001 -16.642 1.00 25.00 H new ATOM 0 HA GLU A 313 6.175 -11.515 -18.448 1.00 25.00 H new ATOM 0 HB2 GLU A 313 5.660 -8.935 -16.946 1.00 25.00 H new ATOM 0 HB3 GLU A 313 6.502 -9.118 -18.472 1.00 25.00 H new ATOM 0 HG2 GLU A 313 3.562 -9.497 -17.910 1.00 25.00 H new ATOM 0 HG3 GLU A 313 4.318 -8.309 -18.953 1.00 25.00 H new ATOM 293 N LEU A 314 7.120 -10.704 -15.384 1.00 25.00 N ATOM 294 CA LEU A 314 8.235 -10.735 -14.451 1.00 25.00 C ATOM 295 C LEU A 314 8.523 -12.181 -14.070 1.00 25.00 C ATOM 296 O LEU A 314 9.638 -12.529 -13.700 1.00 25.00 O ATOM 297 CB LEU A 314 7.886 -9.908 -13.209 1.00 25.00 C ATOM 298 CG LEU A 314 8.949 -9.834 -12.106 1.00 25.00 C ATOM 299 CD1 LEU A 314 10.264 -9.224 -12.601 1.00 25.00 C ATOM 300 CD2 LEU A 314 8.402 -9.012 -10.937 1.00 25.00 C ATOM 0 H LEU A 314 6.237 -10.405 -14.971 1.00 25.00 H new ATOM 0 HA LEU A 314 9.124 -10.306 -14.914 1.00 25.00 H new ATOM 0 HB2 LEU A 314 7.659 -8.892 -13.531 1.00 25.00 H new ATOM 0 HB3 LEU A 314 6.974 -10.316 -12.774 1.00 25.00 H new ATOM 0 HG LEU A 314 9.170 -10.852 -11.786 1.00 25.00 H new ATOM 0 HD11 LEU A 314 10.982 -9.194 -11.782 1.00 25.00 H new ATOM 0 HD12 LEU A 314 10.664 -9.831 -13.413 1.00 25.00 H new ATOM 0 HD13 LEU A 314 10.083 -8.211 -12.961 1.00 25.00 H new ATOM 0 HD21 LEU A 314 9.153 -8.955 -10.149 1.00 25.00 H new ATOM 0 HD22 LEU A 314 8.160 -8.006 -11.281 1.00 25.00 H new ATOM 0 HD23 LEU A 314 7.502 -9.488 -10.547 1.00 25.00 H new