USER MOD reduce.3.24.130724 H: found=0, std=0, add=108, rem=0, adj=3 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=-0.00151 K(o=-0.0015,f=-1.2) USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 LYS NZ :NH3+ -139:sc= 0.785 (180deg=0.102) USER MOD Single : A 22 ASN : amide:sc= 0.754 K(o=0.75,f=-2.8!) USER MOD Single : A 24 SER OG : rot 40:sc= 0.312 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 152 N SER A 10 -1.168 11.176 12.481 1.00 0.00 N ATOM 153 CA SER A 10 -1.586 11.711 13.757 1.00 0.00 C ATOM 154 C SER A 10 -0.461 12.612 14.176 1.00 0.00 C ATOM 155 O SER A 10 0.098 13.341 13.356 1.00 0.00 O ATOM 156 CB SER A 10 -1.898 10.620 14.846 1.00 0.00 C ATOM 157 OG SER A 10 -2.962 9.762 14.449 1.00 0.00 O ATOM 0 HA SER A 10 -2.536 12.235 13.657 1.00 0.00 H new ATOM 0 HB2 SER A 10 -1.003 10.026 15.032 1.00 0.00 H new ATOM 0 HB3 SER A 10 -2.157 11.109 15.785 1.00 0.00 H new ATOM 0 HG SER A 10 -3.125 9.097 15.150 1.00 0.00 H new ATOM 163 N GLN A 11 -0.061 12.548 15.483 1.00 0.00 N ATOM 164 CA GLN A 11 0.908 13.458 16.079 1.00 0.00 C ATOM 165 C GLN A 11 2.325 12.941 15.917 1.00 0.00 C ATOM 166 O GLN A 11 3.295 13.689 15.998 1.00 0.00 O ATOM 167 CB GLN A 11 0.567 13.865 17.532 1.00 0.00 C ATOM 168 CG GLN A 11 0.548 12.726 18.559 1.00 0.00 C ATOM 169 CD GLN A 11 0.199 13.333 19.916 1.00 0.00 C ATOM 170 OE1 GLN A 11 -0.263 14.464 20.057 1.00 0.00 O ATOM 171 NE2 GLN A 11 0.417 12.541 20.991 1.00 0.00 N ATOM 0 H GLN A 11 -0.418 11.851 16.137 1.00 0.00 H new ATOM 0 HA GLN A 11 0.844 14.390 15.517 1.00 0.00 H new ATOM 0 HB2 GLN A 11 1.291 14.611 17.859 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -0.411 14.347 17.534 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -0.185 11.970 18.278 1.00 0.00 H new ATOM 0 HG3 GLN A 11 1.518 12.231 18.599 1.00 0.00 H new ATOM 0 HE21 GLN A 11 0.800 11.604 20.865 1.00 0.00 H new ATOM 0 HE22 GLN A 11 0.198 12.881 21.927 1.00 0.00 H new ATOM 180 N ASP A 12 2.420 11.643 15.526 1.00 0.00 N ATOM 181 CA ASP A 12 3.586 10.841 15.130 1.00 0.00 C ATOM 182 C ASP A 12 3.947 11.098 13.682 1.00 0.00 C ATOM 183 O ASP A 12 4.941 10.610 13.150 1.00 0.00 O ATOM 184 CB ASP A 12 3.239 9.308 15.273 1.00 0.00 C ATOM 185 CG ASP A 12 4.044 8.660 16.396 1.00 0.00 C ATOM 186 OD1 ASP A 12 4.313 9.355 17.408 1.00 0.00 O ATOM 187 OD2 ASP A 12 4.397 7.460 16.249 1.00 0.00 O ATOM 0 H ASP A 12 1.574 11.075 15.479 1.00 0.00 H new ATOM 0 HA ASP A 12 4.422 11.117 15.773 1.00 0.00 H new ATOM 0 HB2 ASP A 12 2.174 9.191 15.472 1.00 0.00 H new ATOM 0 HB3 ASP A 12 3.446 8.797 14.333 1.00 0.00 H new ATOM 192 N ALA A 13 3.094 11.912 13.025 1.00 0.00 N ATOM 193 CA ALA A 13 3.223 12.386 11.675 1.00 0.00 C ATOM 194 C ALA A 13 3.471 13.874 11.731 1.00 0.00 C ATOM 195 O ALA A 13 3.891 14.476 10.748 1.00 0.00 O ATOM 196 CB ALA A 13 1.923 12.101 10.895 1.00 0.00 C ATOM 0 H ALA A 13 2.249 12.266 13.473 1.00 0.00 H new ATOM 0 HA ALA A 13 4.046 11.881 11.170 1.00 0.00 H new ATOM 0 HB1 ALA A 13 2.026 12.462 9.872 1.00 0.00 H new ATOM 0 HB2 ALA A 13 1.734 11.028 10.883 1.00 0.00 H new ATOM 0 HB3 ALA A 13 1.090 12.611 11.378 1.00 0.00 H new ATOM 202 N GLU A 14 3.221 14.490 12.923 1.00 0.00 N ATOM 203 CA GLU A 14 3.419 15.887 13.283 1.00 0.00 C ATOM 204 C GLU A 14 4.821 16.022 13.850 1.00 0.00 C ATOM 205 O GLU A 14 5.569 16.907 13.464 1.00 0.00 O ATOM 206 CB GLU A 14 2.318 16.383 14.280 1.00 0.00 C ATOM 207 CG GLU A 14 1.468 17.612 13.889 1.00 0.00 C ATOM 208 CD GLU A 14 2.231 18.927 13.862 1.00 0.00 C ATOM 209 OE1 GLU A 14 2.354 19.595 14.936 1.00 0.00 O ATOM 210 OE2 GLU A 14 2.636 19.299 12.725 1.00 0.00 O ATOM 0 H GLU A 14 2.845 13.959 13.708 1.00 0.00 H new ATOM 0 HA GLU A 14 3.322 16.525 12.404 1.00 0.00 H new ATOM 0 HB2 GLU A 14 1.636 15.552 14.460 1.00 0.00 H new ATOM 0 HB3 GLU A 14 2.806 16.606 15.229 1.00 0.00 H new ATOM 0 HG2 GLU A 14 1.034 17.439 12.904 1.00 0.00 H new ATOM 0 HG3 GLU A 14 0.639 17.702 14.591 1.00 0.00 H new ATOM 217 N GLN A 15 5.267 15.080 14.735 1.00 0.00 N ATOM 218 CA GLN A 15 6.557 15.001 15.432 1.00 0.00 C ATOM 219 C GLN A 15 7.790 14.855 14.551 1.00 0.00 C ATOM 220 O GLN A 15 8.916 15.053 14.987 1.00 0.00 O ATOM 221 CB GLN A 15 6.526 13.904 16.543 1.00 0.00 C ATOM 222 CG GLN A 15 7.655 13.987 17.603 1.00 0.00 C ATOM 223 CD GLN A 15 7.083 13.698 18.982 1.00 0.00 C ATOM 224 OE1 GLN A 15 7.115 12.581 19.492 1.00 0.00 O ATOM 225 NE2 GLN A 15 6.568 14.787 19.606 1.00 0.00 N ATOM 0 H GLN A 15 4.668 14.295 14.990 1.00 0.00 H new ATOM 0 HA GLN A 15 6.674 15.986 15.884 1.00 0.00 H new ATOM 0 HB2 GLN A 15 5.566 13.960 17.056 1.00 0.00 H new ATOM 0 HB3 GLN A 15 6.574 12.926 16.064 1.00 0.00 H new ATOM 0 HG2 GLN A 15 8.442 13.271 17.367 1.00 0.00 H new ATOM 0 HG3 GLN A 15 8.110 14.977 17.587 1.00 0.00 H new ATOM 0 HE21 GLN A 15 6.567 15.692 19.135 1.00 0.00 H new ATOM 0 HE22 GLN A 15 6.182 14.701 20.546 1.00 0.00 H new ATOM 234 N ALA A 16 7.611 14.591 13.237 1.00 0.00 N ATOM 235 CA ALA A 16 8.690 14.732 12.263 1.00 0.00 C ATOM 236 C ALA A 16 8.860 16.140 11.705 1.00 0.00 C ATOM 237 O ALA A 16 9.902 16.464 11.139 1.00 0.00 O ATOM 238 CB ALA A 16 8.502 13.766 11.071 1.00 0.00 C ATOM 0 H ALA A 16 6.726 14.280 12.838 1.00 0.00 H new ATOM 0 HA ALA A 16 9.590 14.489 12.828 1.00 0.00 H new ATOM 0 HB1 ALA A 16 9.322 13.896 10.364 1.00 0.00 H new ATOM 0 HB2 ALA A 16 8.495 12.738 11.433 1.00 0.00 H new ATOM 0 HB3 ALA A 16 7.556 13.982 10.574 1.00 0.00 H new ATOM 244 N ALA A 17 7.818 17.012 11.815 1.00 0.00 N ATOM 245 CA ALA A 17 7.892 18.457 11.619 1.00 0.00 C ATOM 246 C ALA A 17 8.163 19.193 12.923 1.00 0.00 C ATOM 247 O ALA A 17 8.863 20.202 12.964 1.00 0.00 O ATOM 248 CB ALA A 17 6.610 19.031 10.947 1.00 0.00 C ATOM 0 H ALA A 17 6.877 16.699 12.052 1.00 0.00 H new ATOM 0 HA ALA A 17 8.732 18.623 10.944 1.00 0.00 H new ATOM 0 HB1 ALA A 17 6.715 20.109 10.824 1.00 0.00 H new ATOM 0 HB2 ALA A 17 6.471 18.566 9.971 1.00 0.00 H new ATOM 0 HB3 ALA A 17 5.745 18.821 11.575 1.00 0.00 H new ATOM 254 N LYS A 18 7.514 18.686 14.023 1.00 0.00 N ATOM 255 CA LYS A 18 7.216 19.351 15.284 1.00 0.00 C ATOM 256 C LYS A 18 8.347 19.229 16.275 1.00 0.00 C ATOM 257 O LYS A 18 8.404 19.955 17.261 1.00 0.00 O ATOM 258 CB LYS A 18 5.909 18.816 15.959 1.00 0.00 C ATOM 259 CG LYS A 18 5.257 19.706 17.022 1.00 0.00 C ATOM 260 CD LYS A 18 4.128 18.966 17.744 1.00 0.00 C ATOM 261 CE LYS A 18 3.183 19.868 18.563 1.00 0.00 C ATOM 262 NZ LYS A 18 1.923 20.135 17.802 1.00 0.00 N ATOM 0 H LYS A 18 7.170 17.726 14.023 1.00 0.00 H new ATOM 0 HA LYS A 18 7.074 20.399 15.019 1.00 0.00 H new ATOM 0 HB2 LYS A 18 5.174 18.632 15.175 1.00 0.00 H new ATOM 0 HB3 LYS A 18 6.135 17.853 16.417 1.00 0.00 H new ATOM 0 HG2 LYS A 18 6.008 20.024 17.745 1.00 0.00 H new ATOM 0 HG3 LYS A 18 4.863 20.608 16.554 1.00 0.00 H new ATOM 0 HD2 LYS A 18 3.539 18.422 17.006 1.00 0.00 H new ATOM 0 HD3 LYS A 18 4.567 18.224 18.411 1.00 0.00 H new ATOM 0 HE2 LYS A 18 2.946 19.389 19.513 1.00 0.00 H new ATOM 0 HE3 LYS A 18 3.681 20.809 18.796 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 1.649 21.131 17.923 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 2.079 19.938 16.793 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 1.164 19.521 18.161 1.00 0.00 H new ATOM 276 N ASP A 19 9.383 18.393 15.975 1.00 0.00 N ATOM 277 CA ASP A 19 10.594 18.239 16.790 1.00 0.00 C ATOM 278 C ASP A 19 11.626 19.301 16.468 1.00 0.00 C ATOM 279 O ASP A 19 12.784 19.234 16.879 1.00 0.00 O ATOM 280 CB ASP A 19 11.224 16.801 16.699 1.00 0.00 C ATOM 281 CG ASP A 19 11.297 16.174 18.089 1.00 0.00 C ATOM 282 OD1 ASP A 19 10.221 16.132 18.750 1.00 0.00 O ATOM 283 OD2 ASP A 19 12.393 15.729 18.518 1.00 0.00 O ATOM 0 H ASP A 19 9.386 17.803 15.143 1.00 0.00 H new ATOM 0 HA ASP A 19 10.273 18.375 17.823 1.00 0.00 H new ATOM 0 HB2 ASP A 19 10.625 16.174 16.039 1.00 0.00 H new ATOM 0 HB3 ASP A 19 12.222 16.859 16.264 1.00 0.00 H new ATOM 288 N ALA A 20 11.176 20.350 15.746 1.00 0.00 N ATOM 289 CA ALA A 20 11.806 21.619 15.476 1.00 0.00 C ATOM 290 C ALA A 20 11.444 22.660 16.524 1.00 0.00 C ATOM 291 O ALA A 20 12.309 23.399 16.993 1.00 0.00 O ATOM 292 CB ALA A 20 11.382 22.126 14.077 1.00 0.00 C ATOM 0 H ALA A 20 10.261 20.302 15.298 1.00 0.00 H new ATOM 0 HA ALA A 20 12.885 21.469 15.508 1.00 0.00 H new ATOM 0 HB1 ALA A 20 11.860 23.085 13.877 1.00 0.00 H new ATOM 0 HB2 ALA A 20 11.687 21.403 13.320 1.00 0.00 H new ATOM 0 HB3 ALA A 20 10.299 22.247 14.047 1.00 0.00 H new ATOM 298 N GLU A 21 10.113 22.731 16.886 1.00 0.00 N ATOM 299 CA GLU A 21 9.519 23.737 17.774 1.00 0.00 C ATOM 300 C GLU A 21 9.532 23.285 19.213 1.00 0.00 C ATOM 301 O GLU A 21 9.400 24.099 20.126 1.00 0.00 O ATOM 302 CB GLU A 21 8.082 24.228 17.384 1.00 0.00 C ATOM 303 CG GLU A 21 6.898 23.227 17.358 1.00 0.00 C ATOM 304 CD GLU A 21 5.728 23.576 18.315 1.00 0.00 C ATOM 305 OE1 GLU A 21 5.184 24.712 18.296 1.00 0.00 O ATOM 306 OE2 GLU A 21 5.329 22.633 19.047 1.00 0.00 O ATOM 0 H GLU A 21 9.426 22.059 16.544 1.00 0.00 H new ATOM 0 HA GLU A 21 10.168 24.603 17.645 1.00 0.00 H new ATOM 0 HB2 GLU A 21 7.815 25.028 18.075 1.00 0.00 H new ATOM 0 HB3 GLU A 21 8.151 24.674 16.392 1.00 0.00 H new ATOM 0 HG2 GLU A 21 6.511 23.170 16.340 1.00 0.00 H new ATOM 0 HG3 GLU A 21 7.273 22.236 17.612 1.00 0.00 H new ATOM 313 N ASN A 22 9.813 21.961 19.437 1.00 0.00 N ATOM 314 CA ASN A 22 9.901 21.256 20.725 1.00 0.00 C ATOM 315 C ASN A 22 11.016 21.806 21.610 1.00 0.00 C ATOM 316 O ASN A 22 10.908 21.824 22.831 1.00 0.00 O ATOM 317 CB ASN A 22 10.069 19.699 20.520 1.00 0.00 C ATOM 318 CG ASN A 22 8.706 18.961 20.520 1.00 0.00 C ATOM 319 OD1 ASN A 22 7.664 19.563 20.772 1.00 0.00 O ATOM 320 ND2 ASN A 22 8.693 17.621 20.269 1.00 0.00 N ATOM 0 H ASN A 22 9.994 21.330 18.656 1.00 0.00 H new ATOM 0 HA ASN A 22 8.958 21.433 21.241 1.00 0.00 H new ATOM 0 HB2 ASN A 22 10.583 19.511 19.577 1.00 0.00 H new ATOM 0 HB3 ASN A 22 10.699 19.295 21.312 1.00 0.00 H new ATOM 0 HD21 ASN A 22 7.812 17.107 20.289 1.00 0.00 H new ATOM 0 HD22 ASN A 22 9.564 17.133 20.061 1.00 0.00 H new ATOM 327 N ALA A 23 12.045 22.408 20.950 1.00 0.00 N ATOM 328 CA ALA A 23 13.187 23.124 21.511 1.00 0.00 C ATOM 329 C ALA A 23 12.837 24.459 22.169 1.00 0.00 C ATOM 330 O ALA A 23 13.459 24.869 23.146 1.00 0.00 O ATOM 331 CB ALA A 23 14.261 23.389 20.429 1.00 0.00 C ATOM 0 H ALA A 23 12.084 22.394 19.931 1.00 0.00 H new ATOM 0 HA ALA A 23 13.565 22.463 22.291 1.00 0.00 H new ATOM 0 HB1 ALA A 23 15.101 23.924 20.873 1.00 0.00 H new ATOM 0 HB2 ALA A 23 14.609 22.440 20.022 1.00 0.00 H new ATOM 0 HB3 ALA A 23 13.830 23.991 19.629 1.00 0.00 H new ATOM 337 N SER A 24 11.798 25.166 21.664 1.00 0.00 N ATOM 338 CA SER A 24 11.202 26.356 22.261 1.00 0.00 C ATOM 339 C SER A 24 10.059 26.040 23.194 1.00 0.00 C ATOM 340 O SER A 24 9.685 26.862 24.019 1.00 0.00 O ATOM 341 CB SER A 24 10.816 27.457 21.223 1.00 0.00 C ATOM 342 OG SER A 24 10.535 26.893 19.943 1.00 0.00 O ATOM 0 H SER A 24 11.342 24.900 20.791 1.00 0.00 H new ATOM 0 HA SER A 24 11.998 26.784 22.870 1.00 0.00 H new ATOM 0 HB2 SER A 24 9.944 28.005 21.580 1.00 0.00 H new ATOM 0 HB3 SER A 24 11.630 28.176 21.134 1.00 0.00 H new ATOM 0 HG SER A 24 10.028 26.062 20.056 1.00 0.00 H new ATOM 348 N LYS A 25 9.497 24.814 23.117 1.00 0.00 N ATOM 349 CA LYS A 25 8.418 24.353 23.983 1.00 0.00 C ATOM 350 C LYS A 25 8.921 23.664 25.257 1.00 0.00 C ATOM 351 O LYS A 25 8.171 23.514 26.221 1.00 0.00 O ATOM 352 CB LYS A 25 7.456 23.405 23.231 1.00 0.00 C ATOM 353 CG LYS A 25 6.678 23.978 22.023 1.00 0.00 C ATOM 354 CD LYS A 25 5.846 25.247 22.249 1.00 0.00 C ATOM 355 CE LYS A 25 4.646 25.074 23.192 1.00 0.00 C ATOM 356 NZ LYS A 25 3.922 26.355 23.395 1.00 0.00 N ATOM 0 H LYS A 25 9.793 24.114 22.437 1.00 0.00 H new ATOM 0 HA LYS A 25 7.881 25.253 24.284 1.00 0.00 H new ATOM 0 HB2 LYS A 25 8.034 22.549 22.882 1.00 0.00 H new ATOM 0 HB3 LYS A 25 6.729 23.027 23.949 1.00 0.00 H new ATOM 0 HG2 LYS A 25 7.396 24.184 21.229 1.00 0.00 H new ATOM 0 HG3 LYS A 25 6.010 23.200 21.654 1.00 0.00 H new ATOM 0 HD2 LYS A 25 6.497 26.024 22.651 1.00 0.00 H new ATOM 0 HD3 LYS A 25 5.483 25.603 21.285 1.00 0.00 H new ATOM 0 HE2 LYS A 25 3.963 24.331 22.781 1.00 0.00 H new ATOM 0 HE3 LYS A 25 4.990 24.693 24.154 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 3.118 26.201 24.037 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 4.568 27.057 23.810 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 3.573 26.705 22.480 1.00 0.00 H new ATOM 370 N GLU A 26 10.235 23.285 25.314 1.00 0.00 N ATOM 371 CA GLU A 26 10.954 22.858 26.520 1.00 0.00 C ATOM 372 C GLU A 26 11.485 24.062 27.256 1.00 0.00 C ATOM 373 O GLU A 26 11.615 24.075 28.477 1.00 0.00 O ATOM 374 CB GLU A 26 12.169 21.908 26.250 1.00 0.00 C ATOM 375 CG GLU A 26 13.227 22.452 25.261 1.00 0.00 C ATOM 376 CD GLU A 26 14.450 21.566 25.169 1.00 0.00 C ATOM 377 OE1 GLU A 26 14.322 20.464 24.580 1.00 0.00 O ATOM 378 OE2 GLU A 26 15.534 21.984 25.656 1.00 0.00 O ATOM 0 H GLU A 26 10.827 23.274 24.484 1.00 0.00 H new ATOM 0 HA GLU A 26 10.219 22.302 27.103 1.00 0.00 H new ATOM 0 HB2 GLU A 26 12.660 21.694 27.200 1.00 0.00 H new ATOM 0 HB3 GLU A 26 11.790 20.961 25.866 1.00 0.00 H new ATOM 0 HG2 GLU A 26 12.778 22.549 24.272 1.00 0.00 H new ATOM 0 HG3 GLU A 26 13.530 23.451 25.573 1.00 0.00 H new