USER MOD reduce.3.24.130724 H: found=0, std=0, add=108, rem=0, adj=4 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 Set 1.1: A 22 ASN : amide:sc= 1.08 K(o=2.3,f=-8!) USER MOD Set 1.2: A 25 LYS NZ :NH3+ -159:sc= 1.19 (180deg=-0.155) USER MOD Single : A 10 SER OG : rot 23:sc= 0.0754 USER MOD Single : A 11 GLN : amide:sc= -0.0229 K(o=-0.023,f=-1.8!) USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 LYS NZ :NH3+ 152:sc= 1 (180deg=0.773) USER MOD Single : A 24 SER OG : rot 180:sc= 0.0434 USER MOD ----------------------------------------------------------------- ATOM 152 N SER A 10 1.150 8.552 7.940 1.00 0.00 N ATOM 153 CA SER A 10 1.473 9.932 7.609 1.00 0.00 C ATOM 154 C SER A 10 1.527 10.758 8.865 1.00 0.00 C ATOM 155 O SER A 10 1.328 11.968 8.836 1.00 0.00 O ATOM 156 CB SER A 10 0.432 10.584 6.640 1.00 0.00 C ATOM 157 OG SER A 10 0.149 9.757 5.507 1.00 0.00 O ATOM 0 HA SER A 10 2.440 9.912 7.106 1.00 0.00 H new ATOM 0 HB2 SER A 10 -0.492 10.780 7.183 1.00 0.00 H new ATOM 0 HB3 SER A 10 0.811 11.547 6.298 1.00 0.00 H new ATOM 0 HG SER A 10 0.365 8.825 5.720 1.00 0.00 H new ATOM 163 N GLN A 11 1.795 10.089 10.013 1.00 0.00 N ATOM 164 CA GLN A 11 1.665 10.646 11.347 1.00 0.00 C ATOM 165 C GLN A 11 3.017 11.062 11.876 1.00 0.00 C ATOM 166 O GLN A 11 3.177 12.130 12.465 1.00 0.00 O ATOM 167 CB GLN A 11 0.887 9.680 12.286 1.00 0.00 C ATOM 168 CG GLN A 11 1.400 8.226 12.501 1.00 0.00 C ATOM 169 CD GLN A 11 2.025 8.052 13.903 1.00 0.00 C ATOM 170 OE1 GLN A 11 2.723 8.961 14.338 1.00 0.00 O ATOM 171 NE2 GLN A 11 1.777 6.923 14.628 1.00 0.00 N ATOM 0 H GLN A 11 2.115 9.121 10.017 1.00 0.00 H new ATOM 0 HA GLN A 11 1.062 11.553 11.304 1.00 0.00 H new ATOM 0 HB2 GLN A 11 0.833 10.154 13.266 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -0.133 9.612 11.908 1.00 0.00 H new ATOM 0 HG2 GLN A 11 0.574 7.525 12.379 1.00 0.00 H new ATOM 0 HG3 GLN A 11 2.140 7.983 11.738 1.00 0.00 H new ATOM 0 HE21 GLN A 11 1.192 6.184 14.238 1.00 0.00 H new ATOM 0 HE22 GLN A 11 2.177 6.818 15.560 1.00 0.00 H new ATOM 180 N ASP A 12 4.056 10.243 11.576 1.00 0.00 N ATOM 181 CA ASP A 12 5.455 10.262 12.012 1.00 0.00 C ATOM 182 C ASP A 12 6.213 11.386 11.332 1.00 0.00 C ATOM 183 O ASP A 12 7.194 11.929 11.835 1.00 0.00 O ATOM 184 CB ASP A 12 6.214 8.913 11.667 1.00 0.00 C ATOM 185 CG ASP A 12 5.324 7.647 11.672 1.00 0.00 C ATOM 186 OD1 ASP A 12 4.282 7.700 10.961 1.00 0.00 O ATOM 187 OD2 ASP A 12 5.629 6.595 12.311 1.00 0.00 O ATOM 0 H ASP A 12 3.901 9.459 10.942 1.00 0.00 H new ATOM 0 HA ASP A 12 5.428 10.399 13.093 1.00 0.00 H new ATOM 0 HB2 ASP A 12 6.674 9.013 10.684 1.00 0.00 H new ATOM 0 HB3 ASP A 12 7.023 8.774 12.384 1.00 0.00 H new ATOM 192 N ALA A 13 5.664 11.749 10.137 1.00 0.00 N ATOM 193 CA ALA A 13 6.067 12.821 9.261 1.00 0.00 C ATOM 194 C ALA A 13 5.373 14.123 9.613 1.00 0.00 C ATOM 195 O ALA A 13 5.840 15.177 9.183 1.00 0.00 O ATOM 196 CB ALA A 13 5.753 12.488 7.776 1.00 0.00 C ATOM 0 H ALA A 13 4.866 11.240 9.757 1.00 0.00 H new ATOM 0 HA ALA A 13 7.143 12.935 9.394 1.00 0.00 H new ATOM 0 HB1 ALA A 13 6.069 13.317 7.143 1.00 0.00 H new ATOM 0 HB2 ALA A 13 6.288 11.584 7.485 1.00 0.00 H new ATOM 0 HB3 ALA A 13 4.681 12.329 7.658 1.00 0.00 H new ATOM 202 N GLU A 14 4.253 14.101 10.407 1.00 0.00 N ATOM 203 CA GLU A 14 3.585 15.276 10.940 1.00 0.00 C ATOM 204 C GLU A 14 4.170 15.600 12.291 1.00 0.00 C ATOM 205 O GLU A 14 4.558 16.733 12.565 1.00 0.00 O ATOM 206 CB GLU A 14 2.050 15.104 11.126 1.00 0.00 C ATOM 207 CG GLU A 14 1.333 16.428 11.461 1.00 0.00 C ATOM 208 CD GLU A 14 0.236 16.266 12.513 1.00 0.00 C ATOM 209 OE1 GLU A 14 -0.624 15.362 12.378 1.00 0.00 O ATOM 210 OE2 GLU A 14 0.260 17.092 13.476 1.00 0.00 O ATOM 0 H GLU A 14 3.801 13.230 10.684 1.00 0.00 H new ATOM 0 HA GLU A 14 3.741 16.069 10.209 1.00 0.00 H new ATOM 0 HB2 GLU A 14 1.623 14.686 10.214 1.00 0.00 H new ATOM 0 HB3 GLU A 14 1.864 14.384 11.923 1.00 0.00 H new ATOM 0 HG2 GLU A 14 2.066 17.151 11.818 1.00 0.00 H new ATOM 0 HG3 GLU A 14 0.897 16.839 10.550 1.00 0.00 H new ATOM 217 N GLN A 15 4.260 14.571 13.190 1.00 0.00 N ATOM 218 CA GLN A 15 4.597 14.712 14.610 1.00 0.00 C ATOM 219 C GLN A 15 6.007 15.218 14.831 1.00 0.00 C ATOM 220 O GLN A 15 6.253 16.085 15.666 1.00 0.00 O ATOM 221 CB GLN A 15 4.367 13.414 15.417 1.00 0.00 C ATOM 222 CG GLN A 15 4.604 13.637 16.924 1.00 0.00 C ATOM 223 CD GLN A 15 3.617 12.829 17.740 1.00 0.00 C ATOM 224 OE1 GLN A 15 3.595 11.600 17.771 1.00 0.00 O ATOM 225 NE2 GLN A 15 2.715 13.548 18.444 1.00 0.00 N ATOM 0 H GLN A 15 4.092 13.602 12.921 1.00 0.00 H new ATOM 0 HA GLN A 15 3.905 15.466 14.986 1.00 0.00 H new ATOM 0 HB2 GLN A 15 3.349 13.060 15.256 1.00 0.00 H new ATOM 0 HB3 GLN A 15 5.037 12.635 15.054 1.00 0.00 H new ATOM 0 HG2 GLN A 15 5.622 13.349 17.185 1.00 0.00 H new ATOM 0 HG3 GLN A 15 4.501 14.696 17.162 1.00 0.00 H new ATOM 0 HE21 GLN A 15 2.740 14.567 18.413 1.00 0.00 H new ATOM 0 HE22 GLN A 15 2.010 13.071 19.006 1.00 0.00 H new ATOM 234 N ALA A 16 6.925 14.821 13.914 1.00 0.00 N ATOM 235 CA ALA A 16 8.284 15.318 13.769 1.00 0.00 C ATOM 236 C ALA A 16 8.419 16.815 13.440 1.00 0.00 C ATOM 237 O ALA A 16 9.493 17.391 13.583 1.00 0.00 O ATOM 238 CB ALA A 16 9.007 14.496 12.675 1.00 0.00 C ATOM 0 H ALA A 16 6.707 14.103 13.224 1.00 0.00 H new ATOM 0 HA ALA A 16 8.739 15.198 14.752 1.00 0.00 H new ATOM 0 HB1 ALA A 16 10.027 14.862 12.559 1.00 0.00 H new ATOM 0 HB2 ALA A 16 9.029 13.445 12.964 1.00 0.00 H new ATOM 0 HB3 ALA A 16 8.475 14.601 11.730 1.00 0.00 H new ATOM 244 N ALA A 17 7.304 17.486 13.027 1.00 0.00 N ATOM 245 CA ALA A 17 7.205 18.935 12.832 1.00 0.00 C ATOM 246 C ALA A 17 6.742 19.674 14.076 1.00 0.00 C ATOM 247 O ALA A 17 7.060 20.847 14.265 1.00 0.00 O ATOM 248 CB ALA A 17 6.293 19.317 11.635 1.00 0.00 C ATOM 0 H ALA A 17 6.430 17.003 12.818 1.00 0.00 H new ATOM 0 HA ALA A 17 8.224 19.252 12.608 1.00 0.00 H new ATOM 0 HB1 ALA A 17 6.256 20.402 11.537 1.00 0.00 H new ATOM 0 HB2 ALA A 17 6.694 18.884 10.719 1.00 0.00 H new ATOM 0 HB3 ALA A 17 5.287 18.934 11.807 1.00 0.00 H new ATOM 254 N LYS A 18 5.966 18.972 14.954 1.00 0.00 N ATOM 255 CA LYS A 18 5.427 19.450 16.225 1.00 0.00 C ATOM 256 C LYS A 18 6.383 19.173 17.355 1.00 0.00 C ATOM 257 O LYS A 18 6.406 19.885 18.354 1.00 0.00 O ATOM 258 CB LYS A 18 4.044 18.835 16.582 1.00 0.00 C ATOM 259 CG LYS A 18 2.964 19.364 15.638 1.00 0.00 C ATOM 260 CD LYS A 18 1.534 19.016 16.069 1.00 0.00 C ATOM 261 CE LYS A 18 0.464 19.836 15.334 1.00 0.00 C ATOM 262 NZ LYS A 18 0.545 19.575 13.880 1.00 0.00 N ATOM 0 H LYS A 18 5.696 18.007 14.766 1.00 0.00 H new ATOM 0 HA LYS A 18 5.291 20.524 16.095 1.00 0.00 H new ATOM 0 HB2 LYS A 18 4.094 17.748 16.514 1.00 0.00 H new ATOM 0 HB3 LYS A 18 3.786 19.079 17.613 1.00 0.00 H new ATOM 0 HG2 LYS A 18 3.057 20.448 15.566 1.00 0.00 H new ATOM 0 HG3 LYS A 18 3.140 18.962 14.640 1.00 0.00 H new ATOM 0 HD2 LYS A 18 1.356 17.956 15.891 1.00 0.00 H new ATOM 0 HD3 LYS A 18 1.435 19.180 17.142 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -0.527 19.574 15.705 1.00 0.00 H new ATOM 0 HE3 LYS A 18 0.608 20.898 15.531 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -0.392 19.712 13.450 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 1.224 20.232 13.447 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 0.860 18.597 13.720 1.00 0.00 H new ATOM 276 N ASP A 19 7.272 18.157 17.189 1.00 0.00 N ATOM 277 CA ASP A 19 8.328 17.741 18.117 1.00 0.00 C ATOM 278 C ASP A 19 9.557 18.637 18.040 1.00 0.00 C ATOM 279 O ASP A 19 10.559 18.427 18.719 1.00 0.00 O ATOM 280 CB ASP A 19 8.759 16.258 17.888 1.00 0.00 C ATOM 281 CG ASP A 19 7.644 15.286 18.252 1.00 0.00 C ATOM 282 OD1 ASP A 19 6.606 15.703 18.845 1.00 0.00 O ATOM 283 OD2 ASP A 19 7.840 14.083 17.938 1.00 0.00 O ATOM 0 H ASP A 19 7.259 17.579 16.349 1.00 0.00 H new ATOM 0 HA ASP A 19 7.893 17.834 19.112 1.00 0.00 H new ATOM 0 HB2 ASP A 19 9.038 16.117 16.844 1.00 0.00 H new ATOM 0 HB3 ASP A 19 9.643 16.039 18.487 1.00 0.00 H new ATOM 288 N ALA A 20 9.446 19.728 17.242 1.00 0.00 N ATOM 289 CA ALA A 20 10.299 20.901 17.233 1.00 0.00 C ATOM 290 C ALA A 20 9.768 21.957 18.194 1.00 0.00 C ATOM 291 O ALA A 20 10.542 22.662 18.834 1.00 0.00 O ATOM 292 CB ALA A 20 10.376 21.518 15.814 1.00 0.00 C ATOM 0 H ALA A 20 8.702 19.798 16.548 1.00 0.00 H new ATOM 0 HA ALA A 20 11.294 20.584 17.546 1.00 0.00 H new ATOM 0 HB1 ALA A 20 11.021 22.396 15.834 1.00 0.00 H new ATOM 0 HB2 ALA A 20 10.784 20.783 15.119 1.00 0.00 H new ATOM 0 HB3 ALA A 20 9.377 21.809 15.489 1.00 0.00 H new ATOM 298 N GLU A 21 8.418 22.070 18.350 1.00 0.00 N ATOM 299 CA GLU A 21 7.740 23.095 19.148 1.00 0.00 C ATOM 300 C GLU A 21 7.570 22.584 20.571 1.00 0.00 C ATOM 301 O GLU A 21 7.716 23.319 21.541 1.00 0.00 O ATOM 302 CB GLU A 21 6.369 23.506 18.528 1.00 0.00 C ATOM 303 CG GLU A 21 6.477 24.366 17.242 1.00 0.00 C ATOM 304 CD GLU A 21 5.097 24.521 16.587 1.00 0.00 C ATOM 305 OE1 GLU A 21 4.294 23.559 16.730 1.00 0.00 O ATOM 306 OE2 GLU A 21 4.838 25.569 15.936 1.00 0.00 O ATOM 0 H GLU A 21 7.766 21.424 17.905 1.00 0.00 H new ATOM 0 HA GLU A 21 8.355 23.995 19.156 1.00 0.00 H new ATOM 0 HB2 GLU A 21 5.803 22.603 18.300 1.00 0.00 H new ATOM 0 HB3 GLU A 21 5.799 24.060 19.274 1.00 0.00 H new ATOM 0 HG2 GLU A 21 6.884 25.347 17.486 1.00 0.00 H new ATOM 0 HG3 GLU A 21 7.169 23.899 16.541 1.00 0.00 H new ATOM 313 N ASN A 22 7.394 21.237 20.700 1.00 0.00 N ATOM 314 CA ASN A 22 7.453 20.408 21.910 1.00 0.00 C ATOM 315 C ASN A 22 8.858 20.126 22.377 1.00 0.00 C ATOM 316 O ASN A 22 9.034 19.486 23.406 1.00 0.00 O ATOM 317 CB ASN A 22 6.777 18.997 21.794 1.00 0.00 C ATOM 318 CG ASN A 22 5.284 19.079 22.038 1.00 0.00 C ATOM 319 OD1 ASN A 22 4.860 19.428 23.148 1.00 0.00 O ATOM 320 ND2 ASN A 22 4.469 18.697 21.025 1.00 0.00 N ATOM 0 H ASN A 22 7.190 20.667 19.879 1.00 0.00 H new ATOM 0 HA ASN A 22 6.902 21.032 22.614 1.00 0.00 H new ATOM 0 HB2 ASN A 22 6.963 18.583 20.803 1.00 0.00 H new ATOM 0 HB3 ASN A 22 7.228 18.315 22.515 1.00 0.00 H new ATOM 0 HD21 ASN A 22 3.458 18.689 21.159 1.00 0.00 H new ATOM 0 HD22 ASN A 22 4.867 18.418 20.128 1.00 0.00 H new ATOM 327 N ALA A 23 9.888 20.636 21.659 1.00 0.00 N ATOM 328 CA ALA A 23 11.273 20.645 22.094 1.00 0.00 C ATOM 329 C ALA A 23 11.568 21.917 22.850 1.00 0.00 C ATOM 330 O ALA A 23 12.082 21.883 23.961 1.00 0.00 O ATOM 331 CB ALA A 23 12.248 20.481 20.909 1.00 0.00 C ATOM 0 H ALA A 23 9.757 21.059 20.740 1.00 0.00 H new ATOM 0 HA ALA A 23 11.421 19.792 22.756 1.00 0.00 H new ATOM 0 HB1 ALA A 23 13.274 20.493 21.277 1.00 0.00 H new ATOM 0 HB2 ALA A 23 12.054 19.533 20.407 1.00 0.00 H new ATOM 0 HB3 ALA A 23 12.106 21.301 20.205 1.00 0.00 H new ATOM 337 N SER A 24 11.231 23.097 22.272 1.00 0.00 N ATOM 338 CA SER A 24 11.467 24.416 22.842 1.00 0.00 C ATOM 339 C SER A 24 10.345 24.971 23.701 1.00 0.00 C ATOM 340 O SER A 24 10.384 26.136 24.082 1.00 0.00 O ATOM 341 CB SER A 24 11.862 25.422 21.721 1.00 0.00 C ATOM 342 OG SER A 24 11.132 25.168 20.520 1.00 0.00 O ATOM 0 H SER A 24 10.771 23.140 21.363 1.00 0.00 H new ATOM 0 HA SER A 24 12.294 24.281 23.539 1.00 0.00 H new ATOM 0 HB2 SER A 24 11.670 26.441 22.058 1.00 0.00 H new ATOM 0 HB3 SER A 24 12.931 25.348 21.523 1.00 0.00 H new ATOM 0 HG SER A 24 11.398 25.814 19.833 1.00 0.00 H new ATOM 348 N LYS A 25 9.336 24.148 24.103 1.00 0.00 N ATOM 349 CA LYS A 25 8.224 24.562 24.965 1.00 0.00 C ATOM 350 C LYS A 25 8.621 24.475 26.419 1.00 0.00 C ATOM 351 O LYS A 25 8.147 25.214 27.279 1.00 0.00 O ATOM 352 CB LYS A 25 6.922 23.768 24.678 1.00 0.00 C ATOM 353 CG LYS A 25 6.846 22.253 24.953 1.00 0.00 C ATOM 354 CD LYS A 25 6.441 21.816 26.366 1.00 0.00 C ATOM 355 CE LYS A 25 5.960 20.353 26.474 1.00 0.00 C ATOM 356 NZ LYS A 25 4.696 20.099 25.717 1.00 0.00 N ATOM 0 H LYS A 25 9.284 23.168 23.826 1.00 0.00 H new ATOM 0 HA LYS A 25 8.001 25.603 24.732 1.00 0.00 H new ATOM 0 HB2 LYS A 25 6.126 24.239 25.255 1.00 0.00 H new ATOM 0 HB3 LYS A 25 6.682 23.915 23.625 1.00 0.00 H new ATOM 0 HG2 LYS A 25 6.137 21.817 24.249 1.00 0.00 H new ATOM 0 HG3 LYS A 25 7.822 21.820 24.732 1.00 0.00 H new ATOM 0 HD2 LYS A 25 7.292 21.955 27.033 1.00 0.00 H new ATOM 0 HD3 LYS A 25 5.647 22.473 26.721 1.00 0.00 H new ATOM 0 HE2 LYS A 25 6.741 19.691 26.100 1.00 0.00 H new ATOM 0 HE3 LYS A 25 5.805 20.103 27.524 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 4.232 19.247 26.092 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 4.059 20.914 25.821 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 4.916 19.959 24.710 1.00 0.00 H new ATOM 370 N GLU A 26 9.603 23.567 26.662 1.00 0.00 N ATOM 371 CA GLU A 26 10.351 23.393 27.891 1.00 0.00 C ATOM 372 C GLU A 26 11.626 24.231 27.905 1.00 0.00 C ATOM 373 O GLU A 26 12.586 23.962 28.619 1.00 0.00 O ATOM 374 CB GLU A 26 10.578 21.890 28.160 1.00 0.00 C ATOM 375 CG GLU A 26 10.973 21.551 29.619 1.00 0.00 C ATOM 376 CD GLU A 26 10.420 20.202 30.076 1.00 0.00 C ATOM 377 OE1 GLU A 26 9.525 19.669 29.360 1.00 0.00 O ATOM 378 OE2 GLU A 26 10.859 19.704 31.149 1.00 0.00 O ATOM 0 H GLU A 26 9.896 22.904 25.944 1.00 0.00 H new ATOM 0 HA GLU A 26 9.765 23.776 28.726 1.00 0.00 H new ATOM 0 HB2 GLU A 26 9.667 21.347 27.908 1.00 0.00 H new ATOM 0 HB3 GLU A 26 11.360 21.528 27.492 1.00 0.00 H new ATOM 0 HG2 GLU A 26 12.060 21.543 29.705 1.00 0.00 H new ATOM 0 HG3 GLU A 26 10.606 22.334 30.283 1.00 0.00 H new