USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=4 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 113:sc= 0.786 USER MOD Set 1.2: A 306 TYR OH : rot 180:sc= 0 USER MOD Single : A 305 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 307 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 308 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.06) USER MOD Single : A 312 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.000755) USER MOD ----------------------------------------------------------------- ATOM 101 N SER A 303 -2.464 -0.217 -10.710 1.00 25.00 N ATOM 102 CA SER A 303 -3.575 0.060 -11.628 1.00 25.00 C ATOM 103 C SER A 303 -4.534 -1.121 -11.715 1.00 25.00 C ATOM 104 O SER A 303 -5.723 -0.948 -11.904 1.00 25.00 O ATOM 105 CB SER A 303 -3.007 0.308 -13.007 1.00 25.00 C ATOM 106 OG SER A 303 -1.632 0.645 -12.922 1.00 25.00 O ATOM 0 HA SER A 303 -4.121 0.927 -11.255 1.00 25.00 H new ATOM 0 HB2 SER A 303 -3.132 -0.582 -13.624 1.00 25.00 H new ATOM 0 HB3 SER A 303 -3.556 1.114 -13.494 1.00 25.00 H new ATOM 0 HG SER A 303 -1.095 -0.070 -13.322 1.00 25.00 H new ATOM 112 N GLY A 304 -3.985 -2.320 -11.558 1.00 25.00 N ATOM 113 CA GLY A 304 -4.805 -3.515 -11.382 1.00 25.00 C ATOM 114 C GLY A 304 -4.778 -4.684 -12.351 1.00 25.00 C ATOM 115 O GLY A 304 -5.051 -5.805 -11.938 1.00 25.00 O ATOM 0 H GLY A 304 -2.980 -2.491 -11.549 1.00 25.00 H new ATOM 0 HA2 GLY A 304 -4.556 -3.920 -10.401 1.00 25.00 H new ATOM 0 HA3 GLY A 304 -5.840 -3.176 -11.334 1.00 25.00 H new ATOM 119 N LYS A 305 -4.406 -4.488 -13.611 1.00 25.00 N ATOM 120 CA LYS A 305 -4.307 -5.635 -14.543 1.00 25.00 C ATOM 121 C LYS A 305 -3.139 -6.519 -14.113 1.00 25.00 C ATOM 122 O LYS A 305 -3.037 -7.693 -14.455 1.00 25.00 O ATOM 123 CB LYS A 305 -4.043 -5.170 -15.983 1.00 25.00 C ATOM 124 CG LYS A 305 -5.062 -4.196 -16.584 1.00 25.00 C ATOM 125 CD LYS A 305 -4.373 -2.995 -17.125 1.00 25.00 C ATOM 126 CE LYS A 305 -3.599 -3.583 -18.233 1.00 25.00 C ATOM 127 NZ LYS A 305 -3.068 -2.619 -19.270 1.00 25.00 N ATOM 0 H LYS A 305 -4.172 -3.581 -14.014 1.00 25.00 H new ATOM 0 HA LYS A 305 -5.253 -6.176 -14.514 1.00 25.00 H new ATOM 0 HB2 LYS A 305 -3.061 -4.699 -16.015 1.00 25.00 H new ATOM 0 HB3 LYS A 305 -3.995 -6.051 -16.623 1.00 25.00 H new ATOM 0 HG2 LYS A 305 -5.623 -4.690 -17.378 1.00 25.00 H new ATOM 0 HG3 LYS A 305 -5.783 -3.898 -15.823 1.00 25.00 H new ATOM 0 HD2 LYS A 305 -5.077 -2.238 -17.471 1.00 25.00 H new ATOM 0 HD3 LYS A 305 -3.732 -2.519 -16.383 1.00 25.00 H new ATOM 0 HE2 LYS A 305 -2.755 -4.127 -17.809 1.00 25.00 H new ATOM 0 HE3 LYS A 305 -4.229 -4.315 -18.738 1.00 25.00 H new ATOM 0 HZ1 LYS A 305 -2.542 -3.146 -19.997 1.00 25.00 H new ATOM 0 HZ2 LYS A 305 -3.862 -2.115 -19.714 1.00 25.00 H new ATOM 0 HZ3 LYS A 305 -2.434 -1.933 -18.813 1.00 25.00 H new ATOM 141 N TYR A 306 -2.264 -5.878 -13.366 1.00 25.00 N ATOM 142 CA TYR A 306 -0.961 -6.361 -12.959 1.00 25.00 C ATOM 143 C TYR A 306 -0.953 -7.659 -12.176 1.00 25.00 C ATOM 144 O TYR A 306 0.012 -8.399 -12.265 1.00 25.00 O ATOM 145 CB TYR A 306 -0.286 -5.239 -12.161 1.00 25.00 C ATOM 146 CG TYR A 306 -0.025 -4.001 -13.015 1.00 25.00 C ATOM 147 CD1 TYR A 306 -1.089 -3.219 -13.518 1.00 25.00 C ATOM 148 CD2 TYR A 306 1.284 -3.612 -13.333 1.00 25.00 C ATOM 149 CE1 TYR A 306 -0.859 -2.117 -14.325 1.00 25.00 C ATOM 150 CE2 TYR A 306 1.534 -2.497 -14.155 1.00 25.00 C ATOM 151 CZ TYR A 306 0.458 -1.745 -14.644 1.00 25.00 C ATOM 152 OH TYR A 306 0.693 -0.644 -15.429 1.00 25.00 O ATOM 0 H TYR A 306 -2.457 -4.944 -13.003 1.00 25.00 H new ATOM 0 HA TYR A 306 -0.415 -6.612 -13.868 1.00 25.00 H new ATOM 0 HB2 TYR A 306 -0.916 -4.968 -11.314 1.00 25.00 H new ATOM 0 HB3 TYR A 306 0.657 -5.602 -11.753 1.00 25.00 H new ATOM 0 HD1 TYR A 306 -2.105 -3.487 -13.267 1.00 25.00 H new ATOM 0 HD2 TYR A 306 2.116 -4.178 -12.940 1.00 25.00 H new ATOM 0 HE1 TYR A 306 -1.691 -1.545 -14.708 1.00 25.00 H new ATOM 0 HE2 TYR A 306 2.548 -2.223 -14.407 1.00 25.00 H new ATOM 0 HH TYR A 306 1.659 -0.529 -15.550 1.00 25.00 H new ATOM 162 N LYS A 307 -2.017 -7.967 -11.439 1.00 25.00 N ATOM 163 CA LYS A 307 -2.099 -9.247 -10.766 1.00 25.00 C ATOM 164 C LYS A 307 -1.872 -10.387 -11.743 1.00 25.00 C ATOM 165 O LYS A 307 -1.146 -11.313 -11.442 1.00 25.00 O ATOM 166 CB LYS A 307 -3.447 -9.386 -10.073 1.00 25.00 C ATOM 167 CG LYS A 307 -3.454 -10.394 -8.947 1.00 25.00 C ATOM 168 CD LYS A 307 -2.632 -9.937 -7.807 1.00 25.00 C ATOM 169 CE LYS A 307 -2.465 -11.168 -6.981 1.00 25.00 C ATOM 170 NZ LYS A 307 -1.184 -11.219 -6.184 1.00 0.00 N ATOM 0 H LYS A 307 -2.820 -7.354 -11.298 1.00 25.00 H new ATOM 0 HA LYS A 307 -1.314 -9.295 -10.012 1.00 25.00 H new ATOM 0 HB2 LYS A 307 -3.745 -8.414 -9.680 1.00 25.00 H new ATOM 0 HB3 LYS A 307 -4.196 -9.674 -10.811 1.00 25.00 H new ATOM 0 HG2 LYS A 307 -4.478 -10.562 -8.614 1.00 25.00 H new ATOM 0 HG3 LYS A 307 -3.076 -11.350 -9.310 1.00 25.00 H new ATOM 0 HD2 LYS A 307 -1.671 -9.542 -8.138 1.00 25.00 H new ATOM 0 HD3 LYS A 307 -3.127 -9.143 -7.248 1.00 25.00 H new ATOM 0 HE2 LYS A 307 -3.308 -11.247 -6.295 1.00 25.00 H new ATOM 0 HE3 LYS A 307 -2.505 -12.038 -7.636 1.00 25.00 H new ATOM 0 HZ1 LYS A 307 -1.148 -12.105 -5.640 1.00 0.00 H new ATOM 0 HZ2 LYS A 307 -0.371 -11.177 -6.831 1.00 0.00 H new ATOM 0 HZ3 LYS A 307 -1.149 -10.410 -5.531 1.00 0.00 H new ATOM 184 N LYS A 308 -2.484 -10.304 -12.917 1.00 25.00 N ATOM 185 CA LYS A 308 -2.187 -11.258 -13.977 1.00 25.00 C ATOM 186 C LYS A 308 -0.962 -10.817 -14.772 1.00 25.00 C ATOM 187 O LYS A 308 -0.011 -11.544 -14.879 1.00 25.00 O ATOM 188 CB LYS A 308 -3.384 -11.477 -14.908 1.00 25.00 C ATOM 189 CG LYS A 308 -4.456 -12.365 -14.280 1.00 25.00 C ATOM 190 CD LYS A 308 -5.562 -11.533 -13.650 1.00 25.00 C ATOM 191 CE LYS A 308 -6.314 -10.761 -14.723 1.00 25.00 C ATOM 192 NZ LYS A 308 -7.183 -11.668 -15.570 1.00 25.00 N ATOM 0 H LYS A 308 -3.179 -9.597 -13.157 1.00 25.00 H new ATOM 0 HA LYS A 308 -1.970 -12.213 -13.499 1.00 25.00 H new ATOM 0 HB2 LYS A 308 -3.821 -10.512 -15.166 1.00 25.00 H new ATOM 0 HB3 LYS A 308 -3.040 -11.930 -15.838 1.00 25.00 H new ATOM 0 HG2 LYS A 308 -4.880 -13.021 -15.041 1.00 25.00 H new ATOM 0 HG3 LYS A 308 -4.003 -13.005 -13.523 1.00 25.00 H new ATOM 0 HD2 LYS A 308 -6.251 -12.181 -13.108 1.00 25.00 H new ATOM 0 HD3 LYS A 308 -5.137 -10.840 -12.923 1.00 25.00 H new ATOM 0 HE2 LYS A 308 -6.935 -9.999 -14.253 1.00 25.00 H new ATOM 0 HE3 LYS A 308 -5.601 -10.241 -15.363 1.00 25.00 H new ATOM 0 HZ1 LYS A 308 -7.791 -11.091 -16.185 1.00 25.00 H new ATOM 0 HZ2 LYS A 308 -6.579 -12.280 -16.156 1.00 25.00 H new ATOM 0 HZ3 LYS A 308 -7.776 -12.257 -14.951 1.00 25.00 H new ATOM 206 N VAL A 309 -1.021 -9.622 -15.342 1.00 25.00 N ATOM 207 CA VAL A 309 0.000 -9.149 -16.291 1.00 25.00 C ATOM 208 C VAL A 309 1.435 -9.147 -15.764 1.00 25.00 C ATOM 209 O VAL A 309 2.303 -9.787 -16.335 1.00 25.00 O ATOM 210 CB VAL A 309 -0.350 -7.693 -16.778 1.00 25.00 C ATOM 211 CG1 VAL A 309 0.739 -7.103 -17.679 1.00 25.00 C ATOM 212 CG2 VAL A 309 -1.687 -7.680 -17.531 1.00 25.00 C ATOM 0 H VAL A 309 -1.769 -8.951 -15.167 1.00 25.00 H new ATOM 0 HA VAL A 309 -0.027 -9.873 -17.105 1.00 25.00 H new ATOM 0 HB VAL A 309 -0.422 -7.075 -15.883 1.00 25.00 H new ATOM 0 HG11 VAL A 309 0.451 -6.098 -17.988 1.00 25.00 H new ATOM 0 HG12 VAL A 309 1.680 -7.058 -17.131 1.00 25.00 H new ATOM 0 HG13 VAL A 309 0.863 -7.732 -18.560 1.00 25.00 H new ATOM 0 HG21 VAL A 309 -1.910 -6.665 -17.859 1.00 25.00 H new ATOM 0 HG22 VAL A 309 -1.622 -8.336 -18.399 1.00 25.00 H new ATOM 0 HG23 VAL A 309 -2.480 -8.030 -16.870 1.00 25.00 H new ATOM 222 N GLU A 310 1.687 -8.415 -14.694 1.00 25.00 N ATOM 223 CA GLU A 310 3.046 -8.217 -14.219 1.00 25.00 C ATOM 224 C GLU A 310 3.651 -9.502 -13.694 1.00 25.00 C ATOM 225 O GLU A 310 4.799 -9.805 -13.960 1.00 25.00 O ATOM 226 CB GLU A 310 3.028 -7.171 -13.115 1.00 25.00 C ATOM 227 CG GLU A 310 4.251 -6.262 -13.088 1.00 25.00 C ATOM 228 CD GLU A 310 4.106 -5.108 -12.096 1.00 25.00 C ATOM 229 OE1 GLU A 310 3.396 -5.260 -11.077 1.00 25.00 O ATOM 230 OE2 GLU A 310 4.689 -4.027 -12.354 1.00 25.00 O ATOM 0 H GLU A 310 0.971 -7.948 -14.138 1.00 25.00 H new ATOM 0 HA GLU A 310 3.660 -7.884 -15.056 1.00 25.00 H new ATOM 0 HB2 GLU A 310 2.136 -6.556 -13.229 1.00 25.00 H new ATOM 0 HB3 GLU A 310 2.945 -7.677 -12.153 1.00 25.00 H new ATOM 0 HG2 GLU A 310 5.131 -6.851 -12.828 1.00 25.00 H new ATOM 0 HG3 GLU A 310 4.421 -5.859 -14.086 1.00 25.00 H new ATOM 237 N ILE A 311 2.860 -10.261 -12.952 1.00 25.00 N ATOM 238 CA ILE A 311 3.336 -11.516 -12.377 1.00 25.00 C ATOM 239 C ILE A 311 3.653 -12.486 -13.508 1.00 25.00 C ATOM 240 O ILE A 311 4.620 -13.249 -13.440 1.00 25.00 O ATOM 241 CB ILE A 311 2.265 -12.137 -11.420 1.00 25.00 C ATOM 242 CG1 ILE A 311 1.910 -11.148 -10.281 1.00 25.00 C ATOM 243 CG2 ILE A 311 2.752 -13.489 -10.835 1.00 25.00 C ATOM 244 CD1 ILE A 311 3.086 -10.726 -9.356 1.00 25.00 C ATOM 0 H ILE A 311 1.890 -10.034 -12.733 1.00 25.00 H new ATOM 0 HA ILE A 311 4.234 -11.321 -11.790 1.00 25.00 H new ATOM 0 HB ILE A 311 1.366 -12.328 -12.005 1.00 25.00 H new ATOM 0 HG12 ILE A 311 1.483 -10.249 -10.726 1.00 25.00 H new ATOM 0 HG13 ILE A 311 1.132 -11.598 -9.664 1.00 25.00 H new ATOM 0 HG21 ILE A 311 1.987 -13.896 -10.174 1.00 25.00 H new ATOM 0 HG22 ILE A 311 2.940 -14.190 -11.648 1.00 25.00 H new ATOM 0 HG23 ILE A 311 3.672 -13.331 -10.272 1.00 25.00 H new ATOM 0 HD11 ILE A 311 2.722 -10.034 -8.597 1.00 25.00 H new ATOM 0 HD12 ILE A 311 3.503 -11.609 -8.872 1.00 25.00 H new ATOM 0 HD13 ILE A 311 3.859 -10.239 -9.950 1.00 25.00 H new ATOM 256 N LYS A 312 2.844 -12.450 -14.558 1.00 25.00 N ATOM 257 CA LYS A 312 3.048 -13.371 -15.677 1.00 25.00 C ATOM 258 C LYS A 312 4.322 -13.038 -16.407 1.00 25.00 C ATOM 259 O LYS A 312 5.131 -13.900 -16.622 1.00 25.00 O ATOM 260 CB LYS A 312 1.888 -13.355 -16.676 1.00 25.00 C ATOM 261 CG LYS A 312 0.717 -14.264 -16.276 1.00 25.00 C ATOM 262 CD LYS A 312 -0.516 -14.059 -17.178 1.00 25.00 C ATOM 263 CE LYS A 312 -0.303 -14.532 -18.627 1.00 25.00 C ATOM 264 NZ LYS A 312 -0.170 -16.024 -18.740 1.00 25.00 N ATOM 0 H LYS A 312 2.057 -11.810 -14.662 1.00 25.00 H new ATOM 0 HA LYS A 312 3.107 -14.370 -15.244 1.00 25.00 H new ATOM 0 HB2 LYS A 312 1.524 -12.333 -16.780 1.00 25.00 H new ATOM 0 HB3 LYS A 312 2.258 -13.663 -17.654 1.00 25.00 H new ATOM 0 HG2 LYS A 312 1.034 -15.306 -16.329 1.00 25.00 H new ATOM 0 HG3 LYS A 312 0.443 -14.066 -15.240 1.00 25.00 H new ATOM 0 HD2 LYS A 312 -1.363 -14.596 -16.750 1.00 25.00 H new ATOM 0 HD3 LYS A 312 -0.780 -13.001 -17.185 1.00 25.00 H new ATOM 0 HE2 LYS A 312 -1.141 -14.199 -19.240 1.00 25.00 H new ATOM 0 HE3 LYS A 312 0.593 -14.061 -19.030 1.00 25.00 H new ATOM 0 HZ1 LYS A 312 -0.046 -16.287 -19.739 1.00 25.00 H new ATOM 0 HZ2 LYS A 312 0.656 -16.341 -18.193 1.00 25.00 H new ATOM 0 HZ3 LYS A 312 -1.028 -16.478 -18.367 1.00 25.00 H new ATOM 278 N GLU A 313 4.527 -11.804 -16.810 1.00 25.00 N ATOM 279 CA GLU A 313 5.712 -11.532 -17.613 1.00 25.00 C ATOM 280 C GLU A 313 7.011 -11.506 -16.819 1.00 25.00 C ATOM 281 O GLU A 313 8.068 -11.841 -17.348 1.00 25.00 O ATOM 282 CB GLU A 313 5.564 -10.210 -18.359 1.00 25.00 C ATOM 283 CG GLU A 313 4.288 -10.092 -19.214 1.00 25.00 C ATOM 284 CD GLU A 313 4.012 -8.655 -19.660 1.00 25.00 C ATOM 285 OE1 GLU A 313 3.837 -7.774 -18.784 1.00 25.00 O ATOM 286 OE2 GLU A 313 3.955 -8.407 -20.884 1.00 25.00 O ATOM 0 H GLU A 313 3.926 -11.004 -16.611 1.00 25.00 H new ATOM 0 HA GLU A 313 5.780 -12.366 -18.311 1.00 25.00 H new ATOM 0 HB2 GLU A 313 5.576 -9.396 -17.634 1.00 25.00 H new ATOM 0 HB3 GLU A 313 6.431 -10.074 -19.005 1.00 25.00 H new ATOM 0 HG2 GLU A 313 4.383 -10.730 -20.093 1.00 25.00 H new ATOM 0 HG3 GLU A 313 3.436 -10.462 -18.643 1.00 25.00 H new ATOM 293 N LEU A 314 6.948 -11.124 -15.553 1.00 25.00 N ATOM 294 CA LEU A 314 8.139 -11.082 -14.725 1.00 25.00 C ATOM 295 C LEU A 314 8.640 -12.499 -14.456 1.00 25.00 C ATOM 296 O LEU A 314 9.841 -12.717 -14.283 1.00 25.00 O ATOM 297 CB LEU A 314 7.803 -10.374 -13.408 1.00 25.00 C ATOM 298 CG LEU A 314 8.928 -10.225 -12.382 1.00 25.00 C ATOM 299 CD1 LEU A 314 10.093 -9.384 -12.917 1.00 25.00 C ATOM 300 CD2 LEU A 314 8.370 -9.589 -11.108 1.00 25.00 C ATOM 0 H LEU A 314 6.090 -10.841 -15.080 1.00 25.00 H new ATOM 0 HA LEU A 314 8.928 -10.534 -15.240 1.00 25.00 H new ATOM 0 HB2 LEU A 314 7.431 -9.378 -13.647 1.00 25.00 H new ATOM 0 HB3 LEU A 314 6.984 -10.915 -12.934 1.00 25.00 H new ATOM 0 HG LEU A 314 9.319 -11.220 -12.168 1.00 25.00 H new ATOM 0 HD11 LEU A 314 10.867 -9.307 -12.153 1.00 25.00 H new ATOM 0 HD12 LEU A 314 10.507 -9.860 -13.806 1.00 25.00 H new ATOM 0 HD13 LEU A 314 9.735 -8.387 -13.173 1.00 25.00 H new ATOM 0 HD21 LEU A 314 9.169 -9.481 -10.375 1.00 25.00 H new ATOM 0 HD22 LEU A 314 7.958 -8.607 -11.342 1.00 25.00 H new ATOM 0 HD23 LEU A 314 7.585 -10.224 -10.698 1.00 25.00 H new