USER MOD reduce.3.24.130724 H: found=0, std=0, add=108, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 109 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 10 SER OG : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= 0.799 K(o=0.8,f=-0.18) USER MOD Single : A 15 GLN : amide:sc= 0.529 K(o=0.53,f=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 ASN : amide:sc= -0.355 K(o=-0.36,f=-1.9!) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 152 N SER A 10 0.647 14.096 7.774 1.00 0.00 N ATOM 153 CA SER A 10 0.453 12.687 8.034 1.00 0.00 C ATOM 154 C SER A 10 1.198 12.555 9.319 1.00 0.00 C ATOM 155 O SER A 10 1.798 13.534 9.773 1.00 0.00 O ATOM 156 CB SER A 10 1.089 11.689 6.993 1.00 0.00 C ATOM 157 OG SER A 10 0.339 11.676 5.785 1.00 0.00 O ATOM 0 HA SER A 10 -0.606 12.429 8.012 1.00 0.00 H new ATOM 0 HB2 SER A 10 2.118 11.981 6.784 1.00 0.00 H new ATOM 0 HB3 SER A 10 1.122 10.685 7.417 1.00 0.00 H new ATOM 0 HG SER A 10 0.751 11.052 5.151 1.00 0.00 H new ATOM 163 N GLN A 11 1.273 11.304 9.867 1.00 0.00 N ATOM 164 CA GLN A 11 1.995 10.838 11.048 1.00 0.00 C ATOM 165 C GLN A 11 3.460 11.221 11.091 1.00 0.00 C ATOM 166 O GLN A 11 3.993 11.537 12.144 1.00 0.00 O ATOM 167 CB GLN A 11 1.832 9.296 11.234 1.00 0.00 C ATOM 168 CG GLN A 11 2.028 8.425 9.962 1.00 0.00 C ATOM 169 CD GLN A 11 3.296 7.578 10.045 1.00 0.00 C ATOM 170 OE1 GLN A 11 3.340 6.654 10.853 1.00 0.00 O ATOM 171 NE2 GLN A 11 4.305 7.828 9.179 1.00 0.00 N ATOM 0 H GLN A 11 0.769 10.532 9.431 1.00 0.00 H new ATOM 0 HA GLN A 11 1.530 11.363 11.883 1.00 0.00 H new ATOM 0 HB2 GLN A 11 2.545 8.965 11.989 1.00 0.00 H new ATOM 0 HB3 GLN A 11 0.835 9.103 11.631 1.00 0.00 H new ATOM 0 HG2 GLN A 11 1.164 7.774 9.831 1.00 0.00 H new ATOM 0 HG3 GLN A 11 2.078 9.069 9.084 1.00 0.00 H new ATOM 0 HE21 GLN A 11 4.233 8.605 8.522 1.00 0.00 H new ATOM 0 HE22 GLN A 11 5.138 7.240 9.183 1.00 0.00 H new ATOM 180 N ASP A 12 4.100 11.323 9.904 1.00 0.00 N ATOM 181 CA ASP A 12 5.432 11.825 9.597 1.00 0.00 C ATOM 182 C ASP A 12 5.686 13.260 9.995 1.00 0.00 C ATOM 183 O ASP A 12 6.720 13.621 10.553 1.00 0.00 O ATOM 184 CB ASP A 12 5.605 11.820 8.046 1.00 0.00 C ATOM 185 CG ASP A 12 5.392 10.409 7.547 1.00 0.00 C ATOM 186 OD1 ASP A 12 4.209 9.958 7.574 1.00 0.00 O ATOM 187 OD2 ASP A 12 6.380 9.737 7.177 1.00 0.00 O ATOM 0 H ASP A 12 3.631 11.017 9.051 1.00 0.00 H new ATOM 0 HA ASP A 12 6.113 11.180 10.153 1.00 0.00 H new ATOM 0 HB2 ASP A 12 4.889 12.498 7.582 1.00 0.00 H new ATOM 0 HB3 ASP A 12 6.600 12.172 7.774 1.00 0.00 H new ATOM 192 N ALA A 13 4.682 14.126 9.719 1.00 0.00 N ATOM 193 CA ALA A 13 4.757 15.564 9.884 1.00 0.00 C ATOM 194 C ALA A 13 4.215 15.910 11.229 1.00 0.00 C ATOM 195 O ALA A 13 4.643 16.891 11.831 1.00 0.00 O ATOM 196 CB ALA A 13 3.974 16.343 8.810 1.00 0.00 C ATOM 0 H ALA A 13 3.777 13.815 9.365 1.00 0.00 H new ATOM 0 HA ALA A 13 5.803 15.852 9.781 1.00 0.00 H new ATOM 0 HB1 ALA A 13 4.072 17.413 8.993 1.00 0.00 H new ATOM 0 HB2 ALA A 13 4.374 16.105 7.824 1.00 0.00 H new ATOM 0 HB3 ALA A 13 2.921 16.063 8.852 1.00 0.00 H new ATOM 202 N GLU A 14 3.309 15.045 11.771 1.00 0.00 N ATOM 203 CA GLU A 14 2.690 15.207 13.079 1.00 0.00 C ATOM 204 C GLU A 14 3.601 14.715 14.180 1.00 0.00 C ATOM 205 O GLU A 14 3.517 15.196 15.306 1.00 0.00 O ATOM 206 CB GLU A 14 1.287 14.530 13.137 1.00 0.00 C ATOM 207 CG GLU A 14 0.128 15.455 12.706 1.00 0.00 C ATOM 208 CD GLU A 14 0.378 16.137 11.363 1.00 0.00 C ATOM 209 OE1 GLU A 14 1.187 17.108 11.282 1.00 0.00 O ATOM 210 OE2 GLU A 14 -0.298 15.723 10.387 1.00 0.00 O ATOM 0 H GLU A 14 2.996 14.205 11.284 1.00 0.00 H new ATOM 0 HA GLU A 14 2.533 16.273 13.241 1.00 0.00 H new ATOM 0 HB2 GLU A 14 1.293 13.648 12.496 1.00 0.00 H new ATOM 0 HB3 GLU A 14 1.103 14.183 14.154 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -0.791 14.873 12.646 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -0.026 16.216 13.471 1.00 0.00 H new ATOM 217 N GLN A 15 4.541 13.778 13.866 1.00 0.00 N ATOM 218 CA GLN A 15 5.560 13.266 14.780 1.00 0.00 C ATOM 219 C GLN A 15 6.835 14.082 14.727 1.00 0.00 C ATOM 220 O GLN A 15 7.469 14.327 15.755 1.00 0.00 O ATOM 221 CB GLN A 15 5.914 11.764 14.542 1.00 0.00 C ATOM 222 CG GLN A 15 6.382 11.006 15.802 1.00 0.00 C ATOM 223 CD GLN A 15 7.884 10.756 15.809 1.00 0.00 C ATOM 224 OE1 GLN A 15 8.331 9.660 15.479 1.00 0.00 O ATOM 225 NE2 GLN A 15 8.681 11.759 16.237 1.00 0.00 N ATOM 0 H GLN A 15 4.597 13.357 12.939 1.00 0.00 H new ATOM 0 HA GLN A 15 5.109 13.355 15.768 1.00 0.00 H new ATOM 0 HB2 GLN A 15 5.039 11.258 14.134 1.00 0.00 H new ATOM 0 HB3 GLN A 15 6.697 11.704 13.786 1.00 0.00 H new ATOM 0 HG2 GLN A 15 6.108 11.578 16.689 1.00 0.00 H new ATOM 0 HG3 GLN A 15 5.858 10.052 15.864 1.00 0.00 H new ATOM 0 HE21 GLN A 15 8.274 12.656 16.503 1.00 0.00 H new ATOM 0 HE22 GLN A 15 9.690 11.620 16.294 1.00 0.00 H new ATOM 234 N ALA A 16 7.249 14.551 13.514 1.00 0.00 N ATOM 235 CA ALA A 16 8.519 15.259 13.322 1.00 0.00 C ATOM 236 C ALA A 16 8.461 16.697 13.801 1.00 0.00 C ATOM 237 O ALA A 16 9.455 17.291 14.207 1.00 0.00 O ATOM 238 CB ALA A 16 8.974 15.259 11.845 1.00 0.00 C ATOM 0 H ALA A 16 6.706 14.442 12.658 1.00 0.00 H new ATOM 0 HA ALA A 16 9.241 14.708 13.925 1.00 0.00 H new ATOM 0 HB1 ALA A 16 9.919 15.795 11.755 1.00 0.00 H new ATOM 0 HB2 ALA A 16 9.106 14.232 11.505 1.00 0.00 H new ATOM 0 HB3 ALA A 16 8.219 15.750 11.232 1.00 0.00 H new ATOM 244 N ALA A 17 7.229 17.276 13.807 1.00 0.00 N ATOM 245 CA ALA A 17 6.964 18.612 14.302 1.00 0.00 C ATOM 246 C ALA A 17 6.621 18.600 15.776 1.00 0.00 C ATOM 247 O ALA A 17 6.563 19.644 16.416 1.00 0.00 O ATOM 248 CB ALA A 17 5.824 19.304 13.535 1.00 0.00 C ATOM 0 H ALA A 17 6.395 16.803 13.458 1.00 0.00 H new ATOM 0 HA ALA A 17 7.884 19.175 14.145 1.00 0.00 H new ATOM 0 HB1 ALA A 17 5.664 20.302 13.943 1.00 0.00 H new ATOM 0 HB2 ALA A 17 6.090 19.382 12.481 1.00 0.00 H new ATOM 0 HB3 ALA A 17 4.910 18.719 13.637 1.00 0.00 H new ATOM 254 N LYS A 18 6.432 17.396 16.385 1.00 0.00 N ATOM 255 CA LYS A 18 6.036 17.193 17.774 1.00 0.00 C ATOM 256 C LYS A 18 7.249 17.286 18.651 1.00 0.00 C ATOM 257 O LYS A 18 7.226 17.946 19.674 1.00 0.00 O ATOM 258 CB LYS A 18 5.364 15.810 17.957 1.00 0.00 C ATOM 259 CG LYS A 18 5.007 15.304 19.364 1.00 0.00 C ATOM 260 CD LYS A 18 4.223 13.994 19.229 1.00 0.00 C ATOM 261 CE LYS A 18 4.152 13.127 20.494 1.00 0.00 C ATOM 262 NZ LYS A 18 5.407 12.353 20.714 1.00 0.00 N ATOM 0 H LYS A 18 6.561 16.516 15.886 1.00 0.00 H new ATOM 0 HA LYS A 18 5.316 17.963 18.052 1.00 0.00 H new ATOM 0 HB2 LYS A 18 4.444 15.818 17.373 1.00 0.00 H new ATOM 0 HB3 LYS A 18 6.022 15.068 17.504 1.00 0.00 H new ATOM 0 HG2 LYS A 18 5.912 15.144 19.949 1.00 0.00 H new ATOM 0 HG3 LYS A 18 4.412 16.048 19.894 1.00 0.00 H new ATOM 0 HD2 LYS A 18 3.206 14.231 18.916 1.00 0.00 H new ATOM 0 HD3 LYS A 18 4.673 13.403 18.431 1.00 0.00 H new ATOM 0 HE2 LYS A 18 3.962 13.763 21.359 1.00 0.00 H new ATOM 0 HE3 LYS A 18 3.311 12.438 20.414 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 5.316 11.782 21.578 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 5.576 11.727 19.901 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 6.207 13.010 20.816 1.00 0.00 H new ATOM 276 N ASP A 19 8.374 16.681 18.207 1.00 0.00 N ATOM 277 CA ASP A 19 9.696 16.692 18.824 1.00 0.00 C ATOM 278 C ASP A 19 10.383 18.034 18.610 1.00 0.00 C ATOM 279 O ASP A 19 11.127 18.524 19.453 1.00 0.00 O ATOM 280 CB ASP A 19 10.577 15.543 18.221 1.00 0.00 C ATOM 281 CG ASP A 19 11.652 15.044 19.182 1.00 0.00 C ATOM 282 OD1 ASP A 19 11.262 14.888 20.368 1.00 0.00 O ATOM 283 OD2 ASP A 19 12.818 14.793 18.782 1.00 0.00 O ATOM 0 H ASP A 19 8.368 16.136 17.345 1.00 0.00 H new ATOM 0 HA ASP A 19 9.575 16.532 19.895 1.00 0.00 H new ATOM 0 HB2 ASP A 19 9.933 14.709 17.941 1.00 0.00 H new ATOM 0 HB3 ASP A 19 11.052 15.900 17.307 1.00 0.00 H new ATOM 288 N ALA A 20 10.081 18.681 17.447 1.00 0.00 N ATOM 289 CA ALA A 20 10.714 19.896 16.968 1.00 0.00 C ATOM 290 C ALA A 20 10.029 21.168 17.428 1.00 0.00 C ATOM 291 O ALA A 20 10.697 22.188 17.563 1.00 0.00 O ATOM 292 CB ALA A 20 10.867 19.907 15.428 1.00 0.00 C ATOM 0 H ALA A 20 9.360 18.339 16.811 1.00 0.00 H new ATOM 0 HA ALA A 20 11.705 19.885 17.422 1.00 0.00 H new ATOM 0 HB1 ALA A 20 11.345 20.836 15.117 1.00 0.00 H new ATOM 0 HB2 ALA A 20 11.480 19.061 15.117 1.00 0.00 H new ATOM 0 HB3 ALA A 20 9.883 19.832 14.964 1.00 0.00 H new ATOM 298 N GLU A 21 8.684 21.173 17.691 1.00 0.00 N ATOM 299 CA GLU A 21 8.003 22.320 18.288 1.00 0.00 C ATOM 300 C GLU A 21 7.983 22.247 19.801 1.00 0.00 C ATOM 301 O GLU A 21 7.780 23.278 20.432 1.00 0.00 O ATOM 302 CB GLU A 21 6.535 22.579 17.804 1.00 0.00 C ATOM 303 CG GLU A 21 6.426 23.149 16.370 1.00 0.00 C ATOM 304 CD GLU A 21 5.201 24.071 16.286 1.00 0.00 C ATOM 305 OE1 GLU A 21 5.253 25.159 16.912 1.00 0.00 O ATOM 306 OE2 GLU A 21 4.194 23.707 15.621 1.00 0.00 O ATOM 0 H GLU A 21 8.069 20.384 17.491 1.00 0.00 H new ATOM 0 HA GLU A 21 8.608 23.155 17.936 1.00 0.00 H new ATOM 0 HB2 GLU A 21 5.979 21.643 17.853 1.00 0.00 H new ATOM 0 HB3 GLU A 21 6.055 23.272 18.495 1.00 0.00 H new ATOM 0 HG2 GLU A 21 7.330 23.702 16.116 1.00 0.00 H new ATOM 0 HG3 GLU A 21 6.335 22.337 15.649 1.00 0.00 H new ATOM 313 N ASN A 22 8.204 21.060 20.439 1.00 0.00 N ATOM 314 CA ASN A 22 8.137 20.859 21.889 1.00 0.00 C ATOM 315 C ASN A 22 9.394 21.331 22.589 1.00 0.00 C ATOM 316 O ASN A 22 9.339 21.810 23.718 1.00 0.00 O ATOM 317 CB ASN A 22 7.889 19.363 22.278 1.00 0.00 C ATOM 318 CG ASN A 22 6.382 19.078 22.367 1.00 0.00 C ATOM 319 OD1 ASN A 22 5.529 19.946 22.538 1.00 0.00 O ATOM 320 ND2 ASN A 22 6.018 17.783 22.225 1.00 0.00 N ATOM 0 H ASN A 22 8.438 20.206 19.932 1.00 0.00 H new ATOM 0 HA ASN A 22 7.288 21.458 22.219 1.00 0.00 H new ATOM 0 HB2 ASN A 22 8.347 18.707 21.538 1.00 0.00 H new ATOM 0 HB3 ASN A 22 8.364 19.145 23.234 1.00 0.00 H new ATOM 0 HD21 ASN A 22 5.032 17.524 22.260 1.00 0.00 H new ATOM 0 HD22 ASN A 22 6.729 17.066 22.083 1.00 0.00 H new ATOM 327 N ALA A 23 10.562 21.294 21.894 1.00 0.00 N ATOM 328 CA ALA A 23 11.874 21.636 22.445 1.00 0.00 C ATOM 329 C ALA A 23 12.042 23.129 22.720 1.00 0.00 C ATOM 330 O ALA A 23 12.774 23.534 23.616 1.00 0.00 O ATOM 331 CB ALA A 23 13.017 21.154 21.509 1.00 0.00 C ATOM 0 H ALA A 23 10.604 21.017 20.913 1.00 0.00 H new ATOM 0 HA ALA A 23 11.935 21.117 23.401 1.00 0.00 H new ATOM 0 HB1 ALA A 23 13.980 21.422 21.943 1.00 0.00 H new ATOM 0 HB2 ALA A 23 12.960 20.072 21.392 1.00 0.00 H new ATOM 0 HB3 ALA A 23 12.914 21.630 20.534 1.00 0.00 H new ATOM 337 N SER A 24 11.306 23.983 21.956 1.00 0.00 N ATOM 338 CA SER A 24 11.203 25.422 22.137 1.00 0.00 C ATOM 339 C SER A 24 10.048 25.826 23.044 1.00 0.00 C ATOM 340 O SER A 24 9.945 26.982 23.442 1.00 0.00 O ATOM 341 CB SER A 24 11.147 26.166 20.764 1.00 0.00 C ATOM 342 OG SER A 24 11.708 27.477 20.837 1.00 0.00 O ATOM 0 H SER A 24 10.751 23.652 21.167 1.00 0.00 H new ATOM 0 HA SER A 24 12.113 25.734 22.650 1.00 0.00 H new ATOM 0 HB2 SER A 24 11.684 25.584 20.015 1.00 0.00 H new ATOM 0 HB3 SER A 24 10.111 26.234 20.432 1.00 0.00 H new ATOM 0 HG SER A 24 11.654 27.905 19.957 1.00 0.00 H new ATOM 348 N LYS A 25 9.179 24.855 23.430 1.00 0.00 N ATOM 349 CA LYS A 25 8.094 24.962 24.393 1.00 0.00 C ATOM 350 C LYS A 25 8.568 24.599 25.789 1.00 0.00 C ATOM 351 O LYS A 25 8.082 25.152 26.772 1.00 0.00 O ATOM 352 CB LYS A 25 6.893 24.059 23.999 1.00 0.00 C ATOM 353 CG LYS A 25 6.011 24.590 22.858 1.00 0.00 C ATOM 354 CD LYS A 25 5.368 25.951 23.149 1.00 0.00 C ATOM 355 CE LYS A 25 3.899 26.122 22.710 1.00 0.00 C ATOM 356 NZ LYS A 25 2.974 25.364 23.602 1.00 0.00 N ATOM 0 H LYS A 25 9.238 23.916 23.037 1.00 0.00 H new ATOM 0 HA LYS A 25 7.763 26.001 24.389 1.00 0.00 H new ATOM 0 HB2 LYS A 25 7.276 23.080 23.713 1.00 0.00 H new ATOM 0 HB3 LYS A 25 6.268 23.912 24.880 1.00 0.00 H new ATOM 0 HG2 LYS A 25 6.614 24.670 21.954 1.00 0.00 H new ATOM 0 HG3 LYS A 25 5.224 23.864 22.653 1.00 0.00 H new ATOM 0 HD2 LYS A 25 5.428 26.135 24.222 1.00 0.00 H new ATOM 0 HD3 LYS A 25 5.963 26.722 22.660 1.00 0.00 H new ATOM 0 HE2 LYS A 25 3.634 27.179 22.723 1.00 0.00 H new ATOM 0 HE3 LYS A 25 3.782 25.776 21.683 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 1.994 25.499 23.281 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 3.213 24.352 23.570 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 3.070 25.712 24.577 1.00 0.00 H new ATOM 370 N GLU A 26 9.599 23.702 25.908 1.00 0.00 N ATOM 371 CA GLU A 26 10.309 23.339 27.135 1.00 0.00 C ATOM 372 C GLU A 26 11.296 24.418 27.566 1.00 0.00 C ATOM 373 O GLU A 26 11.914 24.338 28.622 1.00 0.00 O ATOM 374 CB GLU A 26 11.114 22.001 26.968 1.00 0.00 C ATOM 375 CG GLU A 26 10.259 20.726 26.796 1.00 0.00 C ATOM 376 CD GLU A 26 11.196 19.519 26.606 1.00 0.00 C ATOM 377 OE1 GLU A 26 11.763 19.433 25.484 1.00 0.00 O ATOM 378 OE2 GLU A 26 11.372 18.716 27.565 1.00 0.00 O ATOM 0 H GLU A 26 9.959 23.199 25.097 1.00 0.00 H new ATOM 0 HA GLU A 26 9.536 23.220 27.894 1.00 0.00 H new ATOM 0 HB2 GLU A 26 11.769 22.097 26.102 1.00 0.00 H new ATOM 0 HB3 GLU A 26 11.755 21.872 27.840 1.00 0.00 H new ATOM 0 HG2 GLU A 26 9.625 20.577 27.670 1.00 0.00 H new ATOM 0 HG3 GLU A 26 9.598 20.829 25.936 1.00 0.00 H new