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 K(o=0,f=-0.92) USER MOD Single : A 15 GLN : amide:sc= 0.306 X(o=0.31,f=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 ASN : amide:sc= -0.0661 K(o=-0.066,f=-0.7) USER MOD Single : A 24 SER OG : rot -31:sc= 0.568 USER MOD Single : A 25 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0948) USER MOD ----------------------------------------------------------------- ATOM 152 N SER A 10 0.887 10.792 9.436 1.00 0.00 N ATOM 153 CA SER A 10 0.173 10.245 10.565 1.00 0.00 C ATOM 154 C SER A 10 0.730 11.045 11.702 1.00 0.00 C ATOM 155 O SER A 10 1.564 11.930 11.485 1.00 0.00 O ATOM 156 CB SER A 10 0.419 8.711 10.845 1.00 0.00 C ATOM 157 OG SER A 10 -0.153 7.869 9.841 1.00 0.00 O ATOM 0 HA SER A 10 -0.903 10.307 10.402 1.00 0.00 H new ATOM 0 HB2 SER A 10 1.491 8.524 10.903 1.00 0.00 H new ATOM 0 HB3 SER A 10 -0.003 8.451 11.816 1.00 0.00 H new ATOM 0 HG SER A 10 0.028 6.931 10.059 1.00 0.00 H new ATOM 163 N GLN A 11 0.324 10.652 12.947 1.00 0.00 N ATOM 164 CA GLN A 11 0.651 11.218 14.259 1.00 0.00 C ATOM 165 C GLN A 11 2.131 11.189 14.621 1.00 0.00 C ATOM 166 O GLN A 11 2.612 12.010 15.401 1.00 0.00 O ATOM 167 CB GLN A 11 -0.186 10.561 15.402 1.00 0.00 C ATOM 168 CG GLN A 11 -0.065 9.021 15.580 1.00 0.00 C ATOM 169 CD GLN A 11 -1.124 8.557 16.599 1.00 0.00 C ATOM 170 OE1 GLN A 11 -1.450 9.308 17.511 1.00 0.00 O ATOM 171 NE2 GLN A 11 -1.696 7.337 16.450 1.00 0.00 N ATOM 0 H GLN A 11 -0.301 9.852 13.047 1.00 0.00 H new ATOM 0 HA GLN A 11 0.381 12.270 14.164 1.00 0.00 H new ATOM 0 HB2 GLN A 11 0.099 11.033 16.342 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -1.236 10.799 15.231 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -0.213 8.517 14.625 1.00 0.00 H new ATOM 0 HG3 GLN A 11 0.934 8.758 15.927 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -1.408 6.729 15.683 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -2.414 7.027 17.105 1.00 0.00 H new ATOM 180 N ASP A 12 2.901 10.301 13.938 1.00 0.00 N ATOM 181 CA ASP A 12 4.357 10.223 13.871 1.00 0.00 C ATOM 182 C ASP A 12 5.014 11.425 13.213 1.00 0.00 C ATOM 183 O ASP A 12 6.137 11.785 13.543 1.00 0.00 O ATOM 184 CB ASP A 12 4.796 8.956 13.069 1.00 0.00 C ATOM 185 CG ASP A 12 4.784 7.790 14.042 1.00 0.00 C ATOM 186 OD1 ASP A 12 5.781 7.703 14.805 1.00 0.00 O ATOM 187 OD2 ASP A 12 3.784 7.019 14.049 1.00 0.00 O ATOM 0 H ASP A 12 2.468 9.566 13.378 1.00 0.00 H new ATOM 0 HA ASP A 12 4.685 10.184 14.910 1.00 0.00 H new ATOM 0 HB2 ASP A 12 4.116 8.771 12.237 1.00 0.00 H new ATOM 0 HB3 ASP A 12 5.790 9.094 12.644 1.00 0.00 H new ATOM 192 N ALA A 13 4.307 12.118 12.278 1.00 0.00 N ATOM 193 CA ALA A 13 4.867 13.235 11.519 1.00 0.00 C ATOM 194 C ALA A 13 4.415 14.526 12.115 1.00 0.00 C ATOM 195 O ALA A 13 5.134 15.517 12.047 1.00 0.00 O ATOM 196 CB ALA A 13 4.511 13.244 10.019 1.00 0.00 C ATOM 0 H ALA A 13 3.338 11.907 12.041 1.00 0.00 H new ATOM 0 HA ALA A 13 5.948 13.109 11.583 1.00 0.00 H new ATOM 0 HB1 ALA A 13 4.971 14.109 9.541 1.00 0.00 H new ATOM 0 HB2 ALA A 13 4.881 12.331 9.552 1.00 0.00 H new ATOM 0 HB3 ALA A 13 3.429 13.298 9.902 1.00 0.00 H new ATOM 202 N GLU A 14 3.226 14.518 12.776 1.00 0.00 N ATOM 203 CA GLU A 14 2.588 15.610 13.484 1.00 0.00 C ATOM 204 C GLU A 14 3.258 15.861 14.825 1.00 0.00 C ATOM 205 O GLU A 14 3.386 17.000 15.259 1.00 0.00 O ATOM 206 CB GLU A 14 1.090 15.279 13.674 1.00 0.00 C ATOM 207 CG GLU A 14 0.201 16.437 14.177 1.00 0.00 C ATOM 208 CD GLU A 14 -1.199 15.879 14.388 1.00 0.00 C ATOM 209 OE1 GLU A 14 -1.265 14.857 15.124 1.00 0.00 O ATOM 210 OE2 GLU A 14 -2.177 16.426 13.816 1.00 0.00 O ATOM 0 H GLU A 14 2.661 13.670 12.818 1.00 0.00 H new ATOM 0 HA GLU A 14 2.688 16.523 12.896 1.00 0.00 H new ATOM 0 HB2 GLU A 14 0.692 14.928 12.722 1.00 0.00 H new ATOM 0 HB3 GLU A 14 1.007 14.451 14.378 1.00 0.00 H new ATOM 0 HG2 GLU A 14 0.595 16.847 15.107 1.00 0.00 H new ATOM 0 HG3 GLU A 14 0.184 17.251 13.452 1.00 0.00 H new ATOM 217 N GLN A 15 3.784 14.778 15.475 1.00 0.00 N ATOM 218 CA GLN A 15 4.608 14.819 16.680 1.00 0.00 C ATOM 219 C GLN A 15 6.049 15.148 16.354 1.00 0.00 C ATOM 220 O GLN A 15 6.698 15.895 17.093 1.00 0.00 O ATOM 221 CB GLN A 15 4.537 13.505 17.509 1.00 0.00 C ATOM 222 CG GLN A 15 4.910 13.632 19.008 1.00 0.00 C ATOM 223 CD GLN A 15 6.341 13.179 19.326 1.00 0.00 C ATOM 224 OE1 GLN A 15 6.542 12.017 19.680 1.00 0.00 O ATOM 225 NE2 GLN A 15 7.327 14.105 19.265 1.00 0.00 N ATOM 0 H GLN A 15 3.627 13.826 15.144 1.00 0.00 H new ATOM 0 HA GLN A 15 4.192 15.616 17.297 1.00 0.00 H new ATOM 0 HB2 GLN A 15 3.525 13.107 17.438 1.00 0.00 H new ATOM 0 HB3 GLN A 15 5.200 12.772 17.050 1.00 0.00 H new ATOM 0 HG2 GLN A 15 4.790 14.670 19.317 1.00 0.00 H new ATOM 0 HG3 GLN A 15 4.211 13.040 19.599 1.00 0.00 H new ATOM 0 HE21 GLN A 15 7.115 15.057 18.966 1.00 0.00 H new ATOM 0 HE22 GLN A 15 8.282 13.851 19.518 1.00 0.00 H new ATOM 234 N ALA A 16 6.564 14.647 15.188 1.00 0.00 N ATOM 235 CA ALA A 16 7.940 14.864 14.729 1.00 0.00 C ATOM 236 C ALA A 16 8.158 16.253 14.153 1.00 0.00 C ATOM 237 O ALA A 16 9.227 16.844 14.286 1.00 0.00 O ATOM 238 CB ALA A 16 8.409 13.829 13.683 1.00 0.00 C ATOM 0 H ALA A 16 6.014 14.077 14.546 1.00 0.00 H new ATOM 0 HA ALA A 16 8.537 14.747 15.633 1.00 0.00 H new ATOM 0 HB1 ALA A 16 9.435 14.049 13.388 1.00 0.00 H new ATOM 0 HB2 ALA A 16 8.362 12.829 14.114 1.00 0.00 H new ATOM 0 HB3 ALA A 16 7.761 13.877 12.808 1.00 0.00 H new ATOM 244 N ALA A 17 7.077 16.859 13.583 1.00 0.00 N ATOM 245 CA ALA A 17 6.959 18.263 13.199 1.00 0.00 C ATOM 246 C ALA A 17 6.898 19.224 14.372 1.00 0.00 C ATOM 247 O ALA A 17 7.209 20.401 14.227 1.00 0.00 O ATOM 248 CB ALA A 17 5.683 18.509 12.343 1.00 0.00 C ATOM 0 H ALA A 17 6.227 16.336 13.375 1.00 0.00 H new ATOM 0 HA ALA A 17 7.869 18.462 12.632 1.00 0.00 H new ATOM 0 HB1 ALA A 17 5.624 19.563 12.073 1.00 0.00 H new ATOM 0 HB2 ALA A 17 5.730 17.905 11.437 1.00 0.00 H new ATOM 0 HB3 ALA A 17 4.800 18.232 12.918 1.00 0.00 H new ATOM 254 N LYS A 18 6.521 18.747 15.588 1.00 0.00 N ATOM 255 CA LYS A 18 6.244 19.545 16.770 1.00 0.00 C ATOM 256 C LYS A 18 7.512 19.743 17.586 1.00 0.00 C ATOM 257 O LYS A 18 7.613 20.636 18.414 1.00 0.00 O ATOM 258 CB LYS A 18 5.132 18.891 17.651 1.00 0.00 C ATOM 259 CG LYS A 18 4.271 19.874 18.461 1.00 0.00 C ATOM 260 CD LYS A 18 3.581 19.253 19.692 1.00 0.00 C ATOM 261 CE LYS A 18 2.754 20.288 20.501 1.00 0.00 C ATOM 262 NZ LYS A 18 2.369 19.791 21.863 1.00 0.00 N ATOM 0 H LYS A 18 6.402 17.748 15.758 1.00 0.00 H new ATOM 0 HA LYS A 18 5.881 20.517 16.437 1.00 0.00 H new ATOM 0 HB2 LYS A 18 4.477 18.307 17.005 1.00 0.00 H new ATOM 0 HB3 LYS A 18 5.603 18.192 18.342 1.00 0.00 H new ATOM 0 HG2 LYS A 18 4.899 20.701 18.791 1.00 0.00 H new ATOM 0 HG3 LYS A 18 3.508 20.295 17.806 1.00 0.00 H new ATOM 0 HD2 LYS A 18 2.926 18.445 19.367 1.00 0.00 H new ATOM 0 HD3 LYS A 18 4.336 18.810 20.341 1.00 0.00 H new ATOM 0 HE2 LYS A 18 3.332 21.206 20.605 1.00 0.00 H new ATOM 0 HE3 LYS A 18 1.852 20.541 19.944 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 1.819 20.523 22.357 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 1.793 18.930 21.768 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 3.227 19.575 22.409 1.00 0.00 H new ATOM 276 N ASP A 19 8.553 18.912 17.347 1.00 0.00 N ATOM 277 CA ASP A 19 9.860 18.927 18.011 1.00 0.00 C ATOM 278 C ASP A 19 10.787 19.985 17.403 1.00 0.00 C ATOM 279 O ASP A 19 11.825 20.323 17.959 1.00 0.00 O ATOM 280 CB ASP A 19 10.511 17.491 17.994 1.00 0.00 C ATOM 281 CG ASP A 19 11.679 17.281 18.973 1.00 0.00 C ATOM 282 OD1 ASP A 19 11.510 17.681 20.156 1.00 0.00 O ATOM 283 OD2 ASP A 19 12.712 16.685 18.557 1.00 0.00 O ATOM 0 H ASP A 19 8.491 18.175 16.645 1.00 0.00 H new ATOM 0 HA ASP A 19 9.707 19.206 19.053 1.00 0.00 H new ATOM 0 HB2 ASP A 19 9.736 16.757 18.217 1.00 0.00 H new ATOM 0 HB3 ASP A 19 10.865 17.284 16.984 1.00 0.00 H new ATOM 288 N ALA A 20 10.402 20.595 16.245 1.00 0.00 N ATOM 289 CA ALA A 20 11.211 21.516 15.448 1.00 0.00 C ATOM 290 C ALA A 20 11.058 22.956 15.901 1.00 0.00 C ATOM 291 O ALA A 20 11.960 23.782 15.737 1.00 0.00 O ATOM 292 CB ALA A 20 10.825 21.426 13.945 1.00 0.00 C ATOM 0 H ALA A 20 9.479 20.441 15.840 1.00 0.00 H new ATOM 0 HA ALA A 20 12.249 21.215 15.590 1.00 0.00 H new ATOM 0 HB1 ALA A 20 11.439 22.119 13.370 1.00 0.00 H new ATOM 0 HB2 ALA A 20 10.992 20.410 13.587 1.00 0.00 H new ATOM 0 HB3 ALA A 20 9.773 21.685 13.823 1.00 0.00 H new ATOM 298 N GLU A 21 9.872 23.273 16.485 1.00 0.00 N ATOM 299 CA GLU A 21 9.496 24.545 17.079 1.00 0.00 C ATOM 300 C GLU A 21 9.829 24.575 18.539 1.00 0.00 C ATOM 301 O GLU A 21 10.206 25.607 19.095 1.00 0.00 O ATOM 302 CB GLU A 21 7.971 24.804 16.901 1.00 0.00 C ATOM 303 CG GLU A 21 7.024 23.808 17.641 1.00 0.00 C ATOM 304 CD GLU A 21 5.583 23.985 17.254 1.00 0.00 C ATOM 305 OE1 GLU A 21 5.379 24.532 16.148 1.00 0.00 O ATOM 306 OE2 GLU A 21 4.674 23.565 18.029 1.00 0.00 O ATOM 0 H GLU A 21 9.117 22.590 16.548 1.00 0.00 H new ATOM 0 HA GLU A 21 10.060 25.325 16.568 1.00 0.00 H new ATOM 0 HB2 GLU A 21 7.750 25.813 17.248 1.00 0.00 H new ATOM 0 HB3 GLU A 21 7.738 24.775 15.837 1.00 0.00 H new ATOM 0 HG2 GLU A 21 7.333 22.786 17.420 1.00 0.00 H new ATOM 0 HG3 GLU A 21 7.127 23.946 18.717 1.00 0.00 H new ATOM 313 N ASN A 22 9.674 23.375 19.176 1.00 0.00 N ATOM 314 CA ASN A 22 9.661 23.177 20.616 1.00 0.00 C ATOM 315 C ASN A 22 11.051 22.994 21.107 1.00 0.00 C ATOM 316 O ASN A 22 11.320 23.264 22.269 1.00 0.00 O ATOM 317 CB ASN A 22 8.779 22.007 21.134 1.00 0.00 C ATOM 318 CG ASN A 22 7.323 22.474 21.189 1.00 0.00 C ATOM 319 OD1 ASN A 22 6.972 23.525 21.722 1.00 0.00 O ATOM 320 ND2 ASN A 22 6.419 21.696 20.565 1.00 0.00 N ATOM 0 H ASN A 22 9.552 22.503 18.661 1.00 0.00 H new ATOM 0 HA ASN A 22 9.200 24.081 21.015 1.00 0.00 H new ATOM 0 HB2 ASN A 22 8.874 21.143 20.476 1.00 0.00 H new ATOM 0 HB3 ASN A 22 9.112 21.692 22.123 1.00 0.00 H new ATOM 0 HD21 ASN A 22 5.439 21.978 20.533 1.00 0.00 H new ATOM 0 HD22 ASN A 22 6.714 20.825 20.124 1.00 0.00 H new ATOM 327 N ALA A 23 12.002 22.670 20.178 1.00 0.00 N ATOM 328 CA ALA A 23 13.442 22.537 20.401 1.00 0.00 C ATOM 329 C ALA A 23 14.131 23.782 20.934 1.00 0.00 C ATOM 330 O ALA A 23 15.003 23.682 21.793 1.00 0.00 O ATOM 331 CB ALA A 23 14.208 22.079 19.128 1.00 0.00 C ATOM 0 H ALA A 23 11.750 22.489 19.206 1.00 0.00 H new ATOM 0 HA ALA A 23 13.489 21.770 21.174 1.00 0.00 H new ATOM 0 HB1 ALA A 23 15.271 21.998 19.353 1.00 0.00 H new ATOM 0 HB2 ALA A 23 13.830 21.109 18.805 1.00 0.00 H new ATOM 0 HB3 ALA A 23 14.060 22.809 18.332 1.00 0.00 H new ATOM 337 N SER A 24 13.719 25.005 20.480 1.00 0.00 N ATOM 338 CA SER A 24 14.151 26.271 21.102 1.00 0.00 C ATOM 339 C SER A 24 13.220 26.747 22.202 1.00 0.00 C ATOM 340 O SER A 24 13.506 27.771 22.824 1.00 0.00 O ATOM 341 CB SER A 24 14.318 27.412 20.041 1.00 0.00 C ATOM 342 OG SER A 24 14.791 28.669 20.551 1.00 0.00 O ATOM 0 H SER A 24 13.090 25.127 19.687 1.00 0.00 H new ATOM 0 HA SER A 24 15.118 26.049 21.554 1.00 0.00 H new ATOM 0 HB2 SER A 24 15.009 27.069 19.271 1.00 0.00 H new ATOM 0 HB3 SER A 24 13.356 27.576 19.556 1.00 0.00 H new ATOM 0 HG SER A 24 14.481 28.785 21.473 1.00 0.00 H new ATOM 348 N LYS A 25 12.064 26.065 22.407 1.00 0.00 N ATOM 349 CA LYS A 25 11.127 26.271 23.509 1.00 0.00 C ATOM 350 C LYS A 25 11.391 25.365 24.691 1.00 0.00 C ATOM 351 O LYS A 25 10.691 25.428 25.690 1.00 0.00 O ATOM 352 CB LYS A 25 9.646 26.186 23.045 1.00 0.00 C ATOM 353 CG LYS A 25 8.962 27.541 22.858 1.00 0.00 C ATOM 354 CD LYS A 25 9.756 28.543 21.995 1.00 0.00 C ATOM 355 CE LYS A 25 9.001 29.839 21.692 1.00 0.00 C ATOM 356 NZ LYS A 25 8.553 30.491 22.938 1.00 0.00 N ATOM 0 H LYS A 25 11.759 25.327 21.773 1.00 0.00 H new ATOM 0 HA LYS A 25 11.303 27.289 23.857 1.00 0.00 H new ATOM 0 HB2 LYS A 25 9.604 25.639 22.103 1.00 0.00 H new ATOM 0 HB3 LYS A 25 9.082 25.606 23.776 1.00 0.00 H new ATOM 0 HG2 LYS A 25 7.985 27.381 22.401 1.00 0.00 H new ATOM 0 HG3 LYS A 25 8.787 27.984 23.838 1.00 0.00 H new ATOM 0 HD2 LYS A 25 10.687 28.788 22.506 1.00 0.00 H new ATOM 0 HD3 LYS A 25 10.025 28.063 21.054 1.00 0.00 H new ATOM 0 HE2 LYS A 25 9.645 30.518 21.133 1.00 0.00 H new ATOM 0 HE3 LYS A 25 8.140 29.624 21.060 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 8.149 31.423 22.716 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 7.830 29.901 23.398 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 9.363 30.609 23.579 1.00 0.00 H new ATOM 370 N GLU A 26 12.420 24.484 24.644 1.00 0.00 N ATOM 371 CA GLU A 26 12.579 23.339 25.533 1.00 0.00 C ATOM 372 C GLU A 26 13.218 23.719 26.864 1.00 0.00 C ATOM 373 O GLU A 26 13.284 22.945 27.814 1.00 0.00 O ATOM 374 CB GLU A 26 13.321 22.217 24.741 1.00 0.00 C ATOM 375 CG GLU A 26 13.253 20.766 25.263 1.00 0.00 C ATOM 376 CD GLU A 26 11.831 20.195 25.280 1.00 0.00 C ATOM 377 OE1 GLU A 26 10.867 20.849 24.798 1.00 0.00 O ATOM 378 OE2 GLU A 26 11.725 19.066 25.816 1.00 0.00 O ATOM 0 H GLU A 26 13.175 24.565 23.963 1.00 0.00 H new ATOM 0 HA GLU A 26 11.607 22.948 25.835 1.00 0.00 H new ATOM 0 HB2 GLU A 26 12.932 22.220 23.723 1.00 0.00 H new ATOM 0 HB3 GLU A 26 14.373 22.497 24.681 1.00 0.00 H new ATOM 0 HG2 GLU A 26 13.884 20.133 24.639 1.00 0.00 H new ATOM 0 HG3 GLU A 26 13.664 20.730 26.272 1.00 0.00 H new