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 Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 GLN : amide:sc= 0.898 K(o=0.9,f=-0.33) USER MOD Single : A 18 LYS NZ :NH3+ 154:sc= 1.7 (180deg=-0.53) USER MOD Single : A 22 ASN : amide:sc= 0 K(o=0,f=-0.79) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -106:sc= 0.736 (180deg=-0.16) USER MOD ----------------------------------------------------------------- ATOM 152 N SER A 10 1.080 7.757 8.634 1.00 0.00 N ATOM 153 CA SER A 10 1.847 8.963 8.434 1.00 0.00 C ATOM 154 C SER A 10 1.521 9.751 9.666 1.00 0.00 C ATOM 155 O SER A 10 0.953 10.834 9.598 1.00 0.00 O ATOM 156 CB SER A 10 1.496 9.776 7.148 1.00 0.00 C ATOM 157 OG SER A 10 1.957 9.119 5.968 1.00 0.00 O ATOM 0 HA SER A 10 2.902 8.734 8.285 1.00 0.00 H new ATOM 0 HB2 SER A 10 0.417 9.916 7.089 1.00 0.00 H new ATOM 0 HB3 SER A 10 1.943 10.768 7.211 1.00 0.00 H new ATOM 0 HG SER A 10 1.719 9.654 5.182 1.00 0.00 H new ATOM 163 N GLN A 11 1.902 9.187 10.847 1.00 0.00 N ATOM 164 CA GLN A 11 1.821 9.822 12.158 1.00 0.00 C ATOM 165 C GLN A 11 3.117 10.555 12.448 1.00 0.00 C ATOM 166 O GLN A 11 3.211 11.424 13.315 1.00 0.00 O ATOM 167 CB GLN A 11 1.637 8.743 13.254 1.00 0.00 C ATOM 168 CG GLN A 11 2.547 7.513 13.018 1.00 0.00 C ATOM 169 CD GLN A 11 3.184 7.082 14.314 1.00 0.00 C ATOM 170 OE1 GLN A 11 4.331 7.413 14.573 1.00 0.00 O ATOM 171 NE2 GLN A 11 2.481 6.296 15.149 1.00 0.00 N ATOM 0 H GLN A 11 2.285 8.243 10.894 1.00 0.00 H new ATOM 0 HA GLN A 11 0.978 10.513 12.158 1.00 0.00 H new ATOM 0 HB2 GLN A 11 1.859 9.176 14.229 1.00 0.00 H new ATOM 0 HB3 GLN A 11 0.595 8.424 13.277 1.00 0.00 H new ATOM 0 HG2 GLN A 11 1.962 6.693 12.601 1.00 0.00 H new ATOM 0 HG3 GLN A 11 3.319 7.757 12.288 1.00 0.00 H new ATOM 0 HE21 GLN A 11 1.524 6.030 14.915 1.00 0.00 H new ATOM 0 HE22 GLN A 11 2.905 5.966 16.016 1.00 0.00 H new ATOM 180 N ASP A 12 4.157 10.194 11.651 1.00 0.00 N ATOM 181 CA ASP A 12 5.548 10.571 11.783 1.00 0.00 C ATOM 182 C ASP A 12 5.767 12.028 11.422 1.00 0.00 C ATOM 183 O ASP A 12 6.410 12.770 12.148 1.00 0.00 O ATOM 184 CB ASP A 12 6.413 9.648 10.873 1.00 0.00 C ATOM 185 CG ASP A 12 7.859 9.731 11.310 1.00 0.00 C ATOM 186 OD1 ASP A 12 8.065 9.440 12.511 1.00 0.00 O ATOM 187 OD2 ASP A 12 8.741 10.109 10.500 1.00 0.00 O ATOM 0 H ASP A 12 4.010 9.586 10.845 1.00 0.00 H new ATOM 0 HA ASP A 12 5.846 10.448 12.824 1.00 0.00 H new ATOM 0 HB2 ASP A 12 6.060 8.619 10.938 1.00 0.00 H new ATOM 0 HB3 ASP A 12 6.318 9.952 9.831 1.00 0.00 H new ATOM 192 N ALA A 13 5.117 12.501 10.325 1.00 0.00 N ATOM 193 CA ALA A 13 5.212 13.856 9.785 1.00 0.00 C ATOM 194 C ALA A 13 4.277 14.822 10.501 1.00 0.00 C ATOM 195 O ALA A 13 4.319 16.031 10.300 1.00 0.00 O ATOM 196 CB ALA A 13 4.891 13.886 8.268 1.00 0.00 C ATOM 0 H ALA A 13 4.489 11.911 9.780 1.00 0.00 H new ATOM 0 HA ALA A 13 6.242 14.174 9.946 1.00 0.00 H new ATOM 0 HB1 ALA A 13 4.971 14.909 7.899 1.00 0.00 H new ATOM 0 HB2 ALA A 13 5.598 13.251 7.734 1.00 0.00 H new ATOM 0 HB3 ALA A 13 3.878 13.519 8.103 1.00 0.00 H new ATOM 202 N GLU A 14 3.437 14.254 11.406 1.00 0.00 N ATOM 203 CA GLU A 14 2.548 14.908 12.334 1.00 0.00 C ATOM 204 C GLU A 14 3.272 15.149 13.639 1.00 0.00 C ATOM 205 O GLU A 14 3.147 16.221 14.229 1.00 0.00 O ATOM 206 CB GLU A 14 1.281 14.030 12.582 1.00 0.00 C ATOM 207 CG GLU A 14 0.098 14.476 11.720 1.00 0.00 C ATOM 208 CD GLU A 14 -0.295 15.835 12.264 1.00 0.00 C ATOM 209 OE1 GLU A 14 -0.782 15.936 13.425 1.00 0.00 O ATOM 210 OE2 GLU A 14 0.007 16.840 11.583 1.00 0.00 O ATOM 0 H GLU A 14 3.379 13.239 11.492 1.00 0.00 H new ATOM 0 HA GLU A 14 2.232 15.862 11.912 1.00 0.00 H new ATOM 0 HB2 GLU A 14 1.514 12.987 12.366 1.00 0.00 H new ATOM 0 HB3 GLU A 14 1.003 14.083 13.635 1.00 0.00 H new ATOM 0 HG2 GLU A 14 0.377 14.538 10.668 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -0.729 13.769 11.789 1.00 0.00 H new ATOM 217 N GLN A 15 4.055 14.134 14.098 1.00 0.00 N ATOM 218 CA GLN A 15 4.784 14.096 15.354 1.00 0.00 C ATOM 219 C GLN A 15 6.097 14.837 15.262 1.00 0.00 C ATOM 220 O GLN A 15 6.424 15.648 16.126 1.00 0.00 O ATOM 221 CB GLN A 15 5.005 12.638 15.854 1.00 0.00 C ATOM 222 CG GLN A 15 4.877 12.458 17.380 1.00 0.00 C ATOM 223 CD GLN A 15 6.187 12.636 18.157 1.00 0.00 C ATOM 224 OE1 GLN A 15 6.934 11.682 18.384 1.00 0.00 O ATOM 225 NE2 GLN A 15 6.462 13.870 18.625 1.00 0.00 N ATOM 0 H GLN A 15 4.188 13.281 13.555 1.00 0.00 H new ATOM 0 HA GLN A 15 4.164 14.607 16.090 1.00 0.00 H new ATOM 0 HB2 GLN A 15 4.283 11.986 15.362 1.00 0.00 H new ATOM 0 HB3 GLN A 15 5.996 12.308 15.544 1.00 0.00 H new ATOM 0 HG2 GLN A 15 4.146 13.174 17.757 1.00 0.00 H new ATOM 0 HG3 GLN A 15 4.482 11.463 17.583 1.00 0.00 H new ATOM 0 HE21 GLN A 15 5.829 14.644 18.424 1.00 0.00 H new ATOM 0 HE22 GLN A 15 7.303 14.029 19.180 1.00 0.00 H new ATOM 234 N ALA A 16 6.854 14.637 14.138 1.00 0.00 N ATOM 235 CA ALA A 16 8.176 15.206 13.865 1.00 0.00 C ATOM 236 C ALA A 16 8.125 16.690 13.543 1.00 0.00 C ATOM 237 O ALA A 16 9.106 17.421 13.639 1.00 0.00 O ATOM 238 CB ALA A 16 8.889 14.465 12.692 1.00 0.00 C ATOM 0 H ALA A 16 6.527 14.045 13.375 1.00 0.00 H new ATOM 0 HA ALA A 16 8.743 15.072 14.786 1.00 0.00 H new ATOM 0 HB1 ALA A 16 9.867 14.915 12.518 1.00 0.00 H new ATOM 0 HB2 ALA A 16 9.014 13.413 12.949 1.00 0.00 H new ATOM 0 HB3 ALA A 16 8.285 14.549 11.788 1.00 0.00 H new ATOM 244 N ALA A 17 6.896 17.174 13.233 1.00 0.00 N ATOM 245 CA ALA A 17 6.506 18.558 13.014 1.00 0.00 C ATOM 246 C ALA A 17 6.197 19.281 14.315 1.00 0.00 C ATOM 247 O ALA A 17 6.302 20.504 14.390 1.00 0.00 O ATOM 248 CB ALA A 17 5.261 18.639 12.094 1.00 0.00 C ATOM 0 H ALA A 17 6.102 16.543 13.125 1.00 0.00 H new ATOM 0 HA ALA A 17 7.357 19.046 12.538 1.00 0.00 H new ATOM 0 HB1 ALA A 17 4.987 19.683 11.944 1.00 0.00 H new ATOM 0 HB2 ALA A 17 5.490 18.182 11.131 1.00 0.00 H new ATOM 0 HB3 ALA A 17 4.430 18.109 12.559 1.00 0.00 H new ATOM 254 N LYS A 18 5.813 18.526 15.396 1.00 0.00 N ATOM 255 CA LYS A 18 5.460 19.061 16.704 1.00 0.00 C ATOM 256 C LYS A 18 6.648 19.145 17.638 1.00 0.00 C ATOM 257 O LYS A 18 6.694 20.018 18.500 1.00 0.00 O ATOM 258 CB LYS A 18 4.271 18.296 17.337 1.00 0.00 C ATOM 259 CG LYS A 18 2.995 18.488 16.500 1.00 0.00 C ATOM 260 CD LYS A 18 1.855 17.536 16.892 1.00 0.00 C ATOM 261 CE LYS A 18 0.567 17.697 16.056 1.00 0.00 C ATOM 262 NZ LYS A 18 0.813 17.545 14.603 1.00 0.00 N ATOM 0 H LYS A 18 5.747 17.509 15.354 1.00 0.00 H new ATOM 0 HA LYS A 18 5.129 20.087 16.541 1.00 0.00 H new ATOM 0 HB2 LYS A 18 4.510 17.235 17.407 1.00 0.00 H new ATOM 0 HB3 LYS A 18 4.102 18.652 18.353 1.00 0.00 H new ATOM 0 HG2 LYS A 18 2.651 19.517 16.607 1.00 0.00 H new ATOM 0 HG3 LYS A 18 3.235 18.340 15.447 1.00 0.00 H new ATOM 0 HD2 LYS A 18 2.208 16.509 16.797 1.00 0.00 H new ATOM 0 HD3 LYS A 18 1.613 17.694 17.943 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -0.166 16.957 16.377 1.00 0.00 H new ATOM 0 HE3 LYS A 18 0.133 18.679 16.247 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -0.059 17.224 14.135 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 1.104 18.460 14.203 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 1.566 16.845 14.450 1.00 0.00 H new ATOM 276 N ASP A 19 7.707 18.312 17.432 1.00 0.00 N ATOM 277 CA ASP A 19 8.951 18.328 18.219 1.00 0.00 C ATOM 278 C ASP A 19 9.963 19.308 17.632 1.00 0.00 C ATOM 279 O ASP A 19 11.143 19.275 17.961 1.00 0.00 O ATOM 280 CB ASP A 19 9.672 16.943 18.428 1.00 0.00 C ATOM 281 CG ASP A 19 8.858 15.977 19.286 1.00 0.00 C ATOM 282 OD1 ASP A 19 8.210 16.449 20.257 1.00 0.00 O ATOM 283 OD2 ASP A 19 8.898 14.742 19.024 1.00 0.00 O ATOM 0 H ASP A 19 7.709 17.602 16.699 1.00 0.00 H new ATOM 0 HA ASP A 19 8.605 18.639 19.205 1.00 0.00 H new ATOM 0 HB2 ASP A 19 9.862 16.487 17.456 1.00 0.00 H new ATOM 0 HB3 ASP A 19 10.642 17.110 18.897 1.00 0.00 H new ATOM 288 N ALA A 20 9.497 20.238 16.754 1.00 0.00 N ATOM 289 CA ALA A 20 10.233 21.377 16.243 1.00 0.00 C ATOM 290 C ALA A 20 10.022 22.596 17.132 1.00 0.00 C ATOM 291 O ALA A 20 10.938 23.383 17.367 1.00 0.00 O ATOM 292 CB ALA A 20 9.835 21.716 14.782 1.00 0.00 C ATOM 0 H ALA A 20 8.550 20.191 16.379 1.00 0.00 H new ATOM 0 HA ALA A 20 11.288 21.105 16.249 1.00 0.00 H new ATOM 0 HB1 ALA A 20 10.410 22.576 14.438 1.00 0.00 H new ATOM 0 HB2 ALA A 20 10.043 20.860 14.140 1.00 0.00 H new ATOM 0 HB3 ALA A 20 8.771 21.951 14.740 1.00 0.00 H new ATOM 298 N GLU A 21 8.773 22.749 17.673 1.00 0.00 N ATOM 299 CA GLU A 21 8.302 23.823 18.547 1.00 0.00 C ATOM 300 C GLU A 21 8.538 23.391 19.981 1.00 0.00 C ATOM 301 O GLU A 21 9.155 24.115 20.769 1.00 0.00 O ATOM 302 CB GLU A 21 6.797 24.207 18.296 1.00 0.00 C ATOM 303 CG GLU A 21 6.567 25.485 17.430 1.00 0.00 C ATOM 304 CD GLU A 21 6.815 26.797 18.195 1.00 0.00 C ATOM 305 OE1 GLU A 21 6.497 26.874 19.415 1.00 0.00 O ATOM 306 OE2 GLU A 21 7.306 27.764 17.562 1.00 0.00 O ATOM 0 H GLU A 21 8.036 22.070 17.485 1.00 0.00 H new ATOM 0 HA GLU A 21 8.863 24.731 18.326 1.00 0.00 H new ATOM 0 HB2 GLU A 21 6.301 23.366 17.811 1.00 0.00 H new ATOM 0 HB3 GLU A 21 6.311 24.350 19.261 1.00 0.00 H new ATOM 0 HG2 GLU A 21 7.225 25.450 16.562 1.00 0.00 H new ATOM 0 HG3 GLU A 21 5.544 25.480 17.054 1.00 0.00 H new ATOM 313 N ASN A 22 8.144 22.119 20.315 1.00 0.00 N ATOM 314 CA ASN A 22 8.237 21.444 21.630 1.00 0.00 C ATOM 315 C ASN A 22 9.645 21.141 22.077 1.00 0.00 C ATOM 316 O ASN A 22 9.859 20.811 23.237 1.00 0.00 O ATOM 317 CB ASN A 22 7.546 20.037 21.707 1.00 0.00 C ATOM 318 CG ASN A 22 6.044 20.100 21.521 1.00 0.00 C ATOM 319 OD1 ASN A 22 5.410 21.129 21.744 1.00 0.00 O ATOM 320 ND2 ASN A 22 5.437 18.951 21.135 1.00 0.00 N ATOM 0 H ASN A 22 7.726 21.507 19.615 1.00 0.00 H new ATOM 0 HA ASN A 22 7.740 22.185 22.256 1.00 0.00 H new ATOM 0 HB2 ASN A 22 7.973 19.387 20.943 1.00 0.00 H new ATOM 0 HB3 ASN A 22 7.767 19.583 22.673 1.00 0.00 H new ATOM 0 HD21 ASN A 22 4.424 18.923 21.021 1.00 0.00 H new ATOM 0 HD22 ASN A 22 5.994 18.115 20.958 1.00 0.00 H new ATOM 327 N ALA A 23 10.633 21.318 21.162 1.00 0.00 N ATOM 328 CA ALA A 23 12.059 21.191 21.441 1.00 0.00 C ATOM 329 C ALA A 23 12.597 22.350 22.261 1.00 0.00 C ATOM 330 O ALA A 23 13.387 22.151 23.178 1.00 0.00 O ATOM 331 CB ALA A 23 12.915 21.103 20.148 1.00 0.00 C ATOM 0 H ALA A 23 10.439 21.559 20.190 1.00 0.00 H new ATOM 0 HA ALA A 23 12.143 20.263 22.006 1.00 0.00 H new ATOM 0 HB1 ALA A 23 13.968 21.010 20.414 1.00 0.00 H new ATOM 0 HB2 ALA A 23 12.609 20.233 19.568 1.00 0.00 H new ATOM 0 HB3 ALA A 23 12.770 22.005 19.553 1.00 0.00 H new ATOM 337 N SER A 24 12.170 23.598 21.938 1.00 0.00 N ATOM 338 CA SER A 24 12.622 24.818 22.596 1.00 0.00 C ATOM 339 C SER A 24 11.759 25.223 23.770 1.00 0.00 C ATOM 340 O SER A 24 12.187 25.996 24.625 1.00 0.00 O ATOM 341 CB SER A 24 12.784 25.992 21.602 1.00 0.00 C ATOM 342 OG SER A 24 13.814 25.666 20.674 1.00 0.00 O ATOM 0 H SER A 24 11.490 23.771 21.198 1.00 0.00 H new ATOM 0 HA SER A 24 13.606 24.577 22.999 1.00 0.00 H new ATOM 0 HB2 SER A 24 11.846 26.175 21.077 1.00 0.00 H new ATOM 0 HB3 SER A 24 13.034 26.908 22.137 1.00 0.00 H new ATOM 0 HG SER A 24 13.925 26.402 20.037 1.00 0.00 H new ATOM 348 N LYS A 25 10.517 24.669 23.887 1.00 0.00 N ATOM 349 CA LYS A 25 9.534 24.964 24.925 1.00 0.00 C ATOM 350 C LYS A 25 9.940 24.584 26.353 1.00 0.00 C ATOM 351 O LYS A 25 9.538 25.258 27.304 1.00 0.00 O ATOM 352 CB LYS A 25 8.191 24.312 24.531 1.00 0.00 C ATOM 353 CG LYS A 25 7.553 25.027 23.333 1.00 0.00 C ATOM 354 CD LYS A 25 6.809 26.319 23.679 1.00 0.00 C ATOM 355 CE LYS A 25 6.368 27.116 22.446 1.00 0.00 C ATOM 356 NZ LYS A 25 7.489 27.873 21.847 1.00 0.00 N ATOM 0 H LYS A 25 10.177 23.976 23.221 1.00 0.00 H new ATOM 0 HA LYS A 25 9.449 26.050 24.968 1.00 0.00 H new ATOM 0 HB2 LYS A 25 8.352 23.262 24.287 1.00 0.00 H new ATOM 0 HB3 LYS A 25 7.508 24.340 25.380 1.00 0.00 H new ATOM 0 HG2 LYS A 25 8.333 25.257 22.607 1.00 0.00 H new ATOM 0 HG3 LYS A 25 6.857 24.343 22.847 1.00 0.00 H new ATOM 0 HD2 LYS A 25 5.931 26.075 24.278 1.00 0.00 H new ATOM 0 HD3 LYS A 25 7.452 26.946 24.297 1.00 0.00 H new ATOM 0 HE2 LYS A 25 5.952 26.435 21.703 1.00 0.00 H new ATOM 0 HE3 LYS A 25 5.572 27.807 22.726 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 7.382 28.884 22.066 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 8.389 27.528 22.238 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 7.486 27.740 20.816 1.00 0.00 H new ATOM 370 N GLU A 26 10.878 23.589 26.464 1.00 0.00 N ATOM 371 CA GLU A 26 11.660 23.198 27.644 1.00 0.00 C ATOM 372 C GLU A 26 12.573 24.310 28.165 1.00 0.00 C ATOM 373 O GLU A 26 12.780 24.457 29.366 1.00 0.00 O ATOM 374 CB GLU A 26 12.547 21.925 27.366 1.00 0.00 C ATOM 375 CG GLU A 26 13.277 21.303 28.600 1.00 0.00 C ATOM 376 CD GLU A 26 14.296 20.221 28.214 1.00 0.00 C ATOM 377 OE1 GLU A 26 13.889 19.079 27.864 1.00 0.00 O ATOM 378 OE2 GLU A 26 15.511 20.547 28.308 1.00 0.00 O ATOM 0 H GLU A 26 11.110 23.007 25.659 1.00 0.00 H new ATOM 0 HA GLU A 26 10.913 22.977 28.406 1.00 0.00 H new ATOM 0 HB2 GLU A 26 11.913 21.158 26.922 1.00 0.00 H new ATOM 0 HB3 GLU A 26 13.298 22.188 26.622 1.00 0.00 H new ATOM 0 HG2 GLU A 26 13.787 22.094 29.150 1.00 0.00 H new ATOM 0 HG3 GLU A 26 12.536 20.872 29.274 1.00 0.00 H new