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= -0.0563 X(o=-0.056,f=-0.33) USER MOD Single : A 15 GLN : amide:sc= 0.494 K(o=0.49,f=-0.054) USER MOD Single : A 18 LYS NZ :NH3+ -145:sc= 1.12 (180deg=0.414) USER MOD Single : A 22 ASN : amide:sc= 0.534 K(o=0.53,f=-0.094) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -137:sc= -0.0248 (180deg=-0.837) USER MOD ----------------------------------------------------------------- ATOM 152 N SER A 10 1.525 10.861 8.031 1.00 0.00 N ATOM 153 CA SER A 10 0.764 10.150 9.018 1.00 0.00 C ATOM 154 C SER A 10 1.464 10.688 10.236 1.00 0.00 C ATOM 155 O SER A 10 1.950 11.821 10.184 1.00 0.00 O ATOM 156 CB SER A 10 0.845 8.583 8.912 1.00 0.00 C ATOM 157 OG SER A 10 0.045 8.079 7.839 1.00 0.00 O ATOM 0 HA SER A 10 -0.315 10.298 8.962 1.00 0.00 H new ATOM 0 HB2 SER A 10 1.882 8.282 8.764 1.00 0.00 H new ATOM 0 HB3 SER A 10 0.515 8.138 9.851 1.00 0.00 H new ATOM 0 HG SER A 10 0.122 7.103 7.804 1.00 0.00 H new ATOM 163 N GLN A 11 1.604 9.898 11.342 1.00 0.00 N ATOM 164 CA GLN A 11 2.013 10.321 12.680 1.00 0.00 C ATOM 165 C GLN A 11 3.478 10.697 12.789 1.00 0.00 C ATOM 166 O GLN A 11 3.842 11.571 13.569 1.00 0.00 O ATOM 167 CB GLN A 11 1.578 9.300 13.777 1.00 0.00 C ATOM 168 CG GLN A 11 2.036 7.829 13.595 1.00 0.00 C ATOM 169 CD GLN A 11 1.156 6.939 14.490 1.00 0.00 C ATOM 170 OE1 GLN A 11 -0.057 6.981 14.318 1.00 0.00 O ATOM 171 NE2 GLN A 11 1.714 6.136 15.433 1.00 0.00 N ATOM 0 H GLN A 11 1.420 8.896 11.301 1.00 0.00 H new ATOM 0 HA GLN A 11 1.470 11.248 12.867 1.00 0.00 H new ATOM 0 HB2 GLN A 11 1.953 9.655 14.737 1.00 0.00 H new ATOM 0 HB3 GLN A 11 0.490 9.311 13.836 1.00 0.00 H new ATOM 0 HG2 GLN A 11 1.944 7.528 12.551 1.00 0.00 H new ATOM 0 HG3 GLN A 11 3.086 7.721 13.866 1.00 0.00 H new ATOM 0 HE21 GLN A 11 2.727 6.120 15.555 1.00 0.00 H new ATOM 0 HE22 GLN A 11 1.120 5.549 16.019 1.00 0.00 H new ATOM 180 N ASP A 12 4.335 10.123 11.911 1.00 0.00 N ATOM 181 CA ASP A 12 5.751 10.415 11.737 1.00 0.00 C ATOM 182 C ASP A 12 6.012 11.713 10.989 1.00 0.00 C ATOM 183 O ASP A 12 7.086 12.292 11.110 1.00 0.00 O ATOM 184 CB ASP A 12 6.493 9.297 10.947 1.00 0.00 C ATOM 185 CG ASP A 12 6.309 7.925 11.581 1.00 0.00 C ATOM 186 OD1 ASP A 12 5.140 7.443 11.586 1.00 0.00 O ATOM 187 OD2 ASP A 12 7.321 7.299 11.987 1.00 0.00 O ATOM 0 H ASP A 12 4.019 9.396 11.269 1.00 0.00 H new ATOM 0 HA ASP A 12 6.127 10.490 12.757 1.00 0.00 H new ATOM 0 HB2 ASP A 12 6.125 9.274 9.921 1.00 0.00 H new ATOM 0 HB3 ASP A 12 7.556 9.533 10.899 1.00 0.00 H new ATOM 192 N ALA A 13 5.005 12.261 10.254 1.00 0.00 N ATOM 193 CA ALA A 13 5.092 13.599 9.669 1.00 0.00 C ATOM 194 C ALA A 13 4.443 14.587 10.602 1.00 0.00 C ATOM 195 O ALA A 13 4.837 15.749 10.663 1.00 0.00 O ATOM 196 CB ALA A 13 4.405 13.746 8.288 1.00 0.00 C ATOM 0 H ALA A 13 4.126 11.782 10.061 1.00 0.00 H new ATOM 0 HA ALA A 13 6.156 13.785 9.523 1.00 0.00 H new ATOM 0 HB1 ALA A 13 4.520 14.770 7.932 1.00 0.00 H new ATOM 0 HB2 ALA A 13 4.866 13.060 7.577 1.00 0.00 H new ATOM 0 HB3 ALA A 13 3.345 13.511 8.382 1.00 0.00 H new ATOM 202 N GLU A 14 3.425 14.115 11.374 1.00 0.00 N ATOM 203 CA GLU A 14 2.544 14.915 12.209 1.00 0.00 C ATOM 204 C GLU A 14 3.188 15.244 13.536 1.00 0.00 C ATOM 205 O GLU A 14 3.085 16.372 14.008 1.00 0.00 O ATOM 206 CB GLU A 14 1.152 14.246 12.461 1.00 0.00 C ATOM 207 CG GLU A 14 -0.045 15.168 12.130 1.00 0.00 C ATOM 208 CD GLU A 14 -1.259 14.760 12.956 1.00 0.00 C ATOM 209 OE1 GLU A 14 -1.141 14.943 14.199 1.00 0.00 O ATOM 210 OE2 GLU A 14 -2.281 14.287 12.401 1.00 0.00 O ATOM 0 H GLU A 14 3.203 13.120 11.419 1.00 0.00 H new ATOM 0 HA GLU A 14 2.372 15.833 11.648 1.00 0.00 H new ATOM 0 HB2 GLU A 14 1.079 13.340 11.860 1.00 0.00 H new ATOM 0 HB3 GLU A 14 1.088 13.942 13.506 1.00 0.00 H new ATOM 0 HG2 GLU A 14 0.216 16.206 12.339 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -0.280 15.106 11.067 1.00 0.00 H new ATOM 217 N GLN A 15 3.906 14.268 14.170 1.00 0.00 N ATOM 218 CA GLN A 15 4.579 14.416 15.457 1.00 0.00 C ATOM 219 C GLN A 15 5.921 15.112 15.319 1.00 0.00 C ATOM 220 O GLN A 15 6.337 15.854 16.210 1.00 0.00 O ATOM 221 CB GLN A 15 4.743 13.050 16.194 1.00 0.00 C ATOM 222 CG GLN A 15 4.530 13.063 17.726 1.00 0.00 C ATOM 223 CD GLN A 15 5.798 13.396 18.523 1.00 0.00 C ATOM 224 OE1 GLN A 15 6.478 12.471 18.964 1.00 0.00 O ATOM 225 NE2 GLN A 15 6.076 14.700 18.766 1.00 0.00 N ATOM 0 H GLN A 15 4.023 13.337 13.770 1.00 0.00 H new ATOM 0 HA GLN A 15 3.934 15.048 16.068 1.00 0.00 H new ATOM 0 HB2 GLN A 15 4.040 12.340 15.758 1.00 0.00 H new ATOM 0 HB3 GLN A 15 5.745 12.671 15.992 1.00 0.00 H new ATOM 0 HG2 GLN A 15 3.757 13.791 17.970 1.00 0.00 H new ATOM 0 HG3 GLN A 15 4.160 12.087 18.041 1.00 0.00 H new ATOM 0 HE21 GLN A 15 5.480 15.430 18.376 1.00 0.00 H new ATOM 0 HE22 GLN A 15 6.882 14.952 19.339 1.00 0.00 H new ATOM 234 N ALA A 16 6.600 14.981 14.140 1.00 0.00 N ATOM 235 CA ALA A 16 7.903 15.586 13.851 1.00 0.00 C ATOM 236 C ALA A 16 7.831 17.074 13.504 1.00 0.00 C ATOM 237 O ALA A 16 8.844 17.737 13.312 1.00 0.00 O ATOM 238 CB ALA A 16 8.640 14.832 12.709 1.00 0.00 C ATOM 0 H ALA A 16 6.234 14.437 13.359 1.00 0.00 H new ATOM 0 HA ALA A 16 8.465 15.495 14.781 1.00 0.00 H new ATOM 0 HB1 ALA A 16 9.603 15.308 12.521 1.00 0.00 H new ATOM 0 HB2 ALA A 16 8.799 13.794 13.002 1.00 0.00 H new ATOM 0 HB3 ALA A 16 8.036 14.865 11.802 1.00 0.00 H new ATOM 244 N ALA A 17 6.587 17.628 13.445 1.00 0.00 N ATOM 245 CA ALA A 17 6.288 19.054 13.389 1.00 0.00 C ATOM 246 C ALA A 17 6.117 19.650 14.776 1.00 0.00 C ATOM 247 O ALA A 17 6.385 20.827 15.005 1.00 0.00 O ATOM 248 CB ALA A 17 5.010 19.352 12.563 1.00 0.00 C ATOM 0 H ALA A 17 5.744 17.054 13.436 1.00 0.00 H new ATOM 0 HA ALA A 17 7.145 19.515 12.899 1.00 0.00 H new ATOM 0 HB1 ALA A 17 4.828 20.427 12.550 1.00 0.00 H new ATOM 0 HB2 ALA A 17 5.145 18.994 11.542 1.00 0.00 H new ATOM 0 HB3 ALA A 17 4.158 18.845 13.016 1.00 0.00 H new ATOM 254 N LYS A 18 5.665 18.820 15.757 1.00 0.00 N ATOM 255 CA LYS A 18 5.317 19.187 17.126 1.00 0.00 C ATOM 256 C LYS A 18 6.519 19.069 18.048 1.00 0.00 C ATOM 257 O LYS A 18 6.742 19.902 18.924 1.00 0.00 O ATOM 258 CB LYS A 18 4.144 18.321 17.673 1.00 0.00 C ATOM 259 CG LYS A 18 2.889 18.381 16.778 1.00 0.00 C ATOM 260 CD LYS A 18 1.854 17.291 17.091 1.00 0.00 C ATOM 261 CE LYS A 18 0.669 17.246 16.108 1.00 0.00 C ATOM 262 NZ LYS A 18 -0.053 15.955 16.240 1.00 0.00 N ATOM 0 H LYS A 18 5.532 17.823 15.586 1.00 0.00 H new ATOM 0 HA LYS A 18 4.992 20.227 17.102 1.00 0.00 H new ATOM 0 HB2 LYS A 18 4.473 17.286 17.761 1.00 0.00 H new ATOM 0 HB3 LYS A 18 3.886 18.659 18.676 1.00 0.00 H new ATOM 0 HG2 LYS A 18 2.420 19.358 16.891 1.00 0.00 H new ATOM 0 HG3 LYS A 18 3.193 18.292 15.735 1.00 0.00 H new ATOM 0 HD2 LYS A 18 2.352 16.321 17.088 1.00 0.00 H new ATOM 0 HD3 LYS A 18 1.470 17.449 18.099 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -0.011 18.074 16.307 1.00 0.00 H new ATOM 0 HE3 LYS A 18 1.029 17.368 15.086 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -0.403 15.656 15.307 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 0.594 15.232 16.615 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -0.856 16.071 16.890 1.00 0.00 H new ATOM 276 N ASP A 19 7.394 18.044 17.811 1.00 0.00 N ATOM 277 CA ASP A 19 8.634 17.774 18.576 1.00 0.00 C ATOM 278 C ASP A 19 9.772 18.675 18.140 1.00 0.00 C ATOM 279 O ASP A 19 10.822 18.782 18.768 1.00 0.00 O ATOM 280 CB ASP A 19 9.114 16.276 18.498 1.00 0.00 C ATOM 281 CG ASP A 19 9.052 15.679 19.902 1.00 0.00 C ATOM 282 OD1 ASP A 19 7.926 15.744 20.474 1.00 0.00 O ATOM 283 OD2 ASP A 19 10.083 15.179 20.421 1.00 0.00 O ATOM 0 H ASP A 19 7.244 17.370 17.060 1.00 0.00 H new ATOM 0 HA ASP A 19 8.368 17.986 19.612 1.00 0.00 H new ATOM 0 HB2 ASP A 19 8.480 15.709 17.816 1.00 0.00 H new ATOM 0 HB3 ASP A 19 10.130 16.223 18.107 1.00 0.00 H new ATOM 288 N ALA A 20 9.499 19.402 17.032 1.00 0.00 N ATOM 289 CA ALA A 20 10.314 20.424 16.423 1.00 0.00 C ATOM 290 C ALA A 20 10.105 21.776 17.087 1.00 0.00 C ATOM 291 O ALA A 20 11.055 22.550 17.153 1.00 0.00 O ATOM 292 CB ALA A 20 10.036 20.519 14.899 1.00 0.00 C ATOM 0 H ALA A 20 8.630 19.261 16.517 1.00 0.00 H new ATOM 0 HA ALA A 20 11.356 20.139 16.568 1.00 0.00 H new ATOM 0 HB1 ALA A 20 10.663 21.297 14.463 1.00 0.00 H new ATOM 0 HB2 ALA A 20 10.263 19.563 14.427 1.00 0.00 H new ATOM 0 HB3 ALA A 20 8.987 20.764 14.735 1.00 0.00 H new ATOM 298 N GLU A 21 8.873 22.086 17.611 1.00 0.00 N ATOM 299 CA GLU A 21 8.566 23.332 18.336 1.00 0.00 C ATOM 300 C GLU A 21 8.797 23.183 19.822 1.00 0.00 C ATOM 301 O GLU A 21 9.176 24.135 20.507 1.00 0.00 O ATOM 302 CB GLU A 21 7.167 23.965 18.019 1.00 0.00 C ATOM 303 CG GLU A 21 5.882 23.086 18.057 1.00 0.00 C ATOM 304 CD GLU A 21 5.129 23.097 19.397 1.00 0.00 C ATOM 305 OE1 GLU A 21 5.635 23.689 20.385 1.00 0.00 O ATOM 306 OE2 GLU A 21 4.000 22.530 19.427 1.00 0.00 O ATOM 0 H GLU A 21 8.071 21.461 17.532 1.00 0.00 H new ATOM 0 HA GLU A 21 9.280 24.058 17.947 1.00 0.00 H new ATOM 0 HB2 GLU A 21 7.018 24.786 18.720 1.00 0.00 H new ATOM 0 HB3 GLU A 21 7.229 24.404 17.023 1.00 0.00 H new ATOM 0 HG2 GLU A 21 5.204 23.425 17.273 1.00 0.00 H new ATOM 0 HG3 GLU A 21 6.156 22.058 17.819 1.00 0.00 H new ATOM 313 N ASN A 22 8.702 21.915 20.327 1.00 0.00 N ATOM 314 CA ASN A 22 8.880 21.518 21.730 1.00 0.00 C ATOM 315 C ASN A 22 10.339 21.447 22.151 1.00 0.00 C ATOM 316 O ASN A 22 10.677 21.177 23.299 1.00 0.00 O ATOM 317 CB ASN A 22 8.187 20.158 22.080 1.00 0.00 C ATOM 318 CG ASN A 22 6.717 20.438 22.379 1.00 0.00 C ATOM 319 OD1 ASN A 22 6.453 21.087 23.389 1.00 0.00 O ATOM 320 ND2 ASN A 22 5.759 19.985 21.547 1.00 0.00 N ATOM 0 H ASN A 22 8.489 21.118 19.727 1.00 0.00 H new ATOM 0 HA ASN A 22 8.391 22.314 22.291 1.00 0.00 H new ATOM 0 HB2 ASN A 22 8.280 19.459 21.249 1.00 0.00 H new ATOM 0 HB3 ASN A 22 8.669 19.696 22.941 1.00 0.00 H new ATOM 0 HD21 ASN A 22 4.777 20.178 21.746 1.00 0.00 H new ATOM 0 HD22 ASN A 22 6.015 19.449 20.718 1.00 0.00 H new ATOM 327 N ALA A 23 11.246 21.772 21.206 1.00 0.00 N ATOM 328 CA ALA A 23 12.680 21.774 21.361 1.00 0.00 C ATOM 329 C ALA A 23 13.185 23.059 21.966 1.00 0.00 C ATOM 330 O ALA A 23 14.157 23.041 22.715 1.00 0.00 O ATOM 331 CB ALA A 23 13.376 21.550 20.003 1.00 0.00 C ATOM 0 H ALA A 23 10.960 22.053 20.268 1.00 0.00 H new ATOM 0 HA ALA A 23 12.921 20.956 22.040 1.00 0.00 H new ATOM 0 HB1 ALA A 23 14.457 21.555 20.143 1.00 0.00 H new ATOM 0 HB2 ALA A 23 13.068 20.589 19.590 1.00 0.00 H new ATOM 0 HB3 ALA A 23 13.095 22.347 19.315 1.00 0.00 H new ATOM 337 N SER A 24 12.526 24.220 21.667 1.00 0.00 N ATOM 338 CA SER A 24 12.807 25.510 22.288 1.00 0.00 C ATOM 339 C SER A 24 11.945 25.703 23.501 1.00 0.00 C ATOM 340 O SER A 24 12.410 26.233 24.510 1.00 0.00 O ATOM 341 CB SER A 24 12.736 26.744 21.318 1.00 0.00 C ATOM 342 OG SER A 24 13.398 27.900 21.847 1.00 0.00 O ATOM 0 H SER A 24 11.778 24.263 20.975 1.00 0.00 H new ATOM 0 HA SER A 24 13.854 25.472 22.590 1.00 0.00 H new ATOM 0 HB2 SER A 24 13.188 26.477 20.363 1.00 0.00 H new ATOM 0 HB3 SER A 24 11.692 26.986 21.120 1.00 0.00 H new ATOM 0 HG SER A 24 13.327 28.639 21.207 1.00 0.00 H new ATOM 348 N LYS A 25 10.672 25.210 23.479 1.00 0.00 N ATOM 349 CA LYS A 25 9.675 25.358 24.548 1.00 0.00 C ATOM 350 C LYS A 25 10.114 24.943 25.950 1.00 0.00 C ATOM 351 O LYS A 25 9.705 25.567 26.920 1.00 0.00 O ATOM 352 CB LYS A 25 8.411 24.548 24.199 1.00 0.00 C ATOM 353 CG LYS A 25 7.549 25.170 23.086 1.00 0.00 C ATOM 354 CD LYS A 25 6.726 26.423 23.421 1.00 0.00 C ATOM 355 CE LYS A 25 5.704 26.272 24.564 1.00 0.00 C ATOM 356 NZ LYS A 25 6.302 26.496 25.911 1.00 0.00 N ATOM 0 H LYS A 25 10.314 24.683 22.683 1.00 0.00 H new ATOM 0 HA LYS A 25 9.500 26.433 24.591 1.00 0.00 H new ATOM 0 HB2 LYS A 25 8.709 23.545 23.894 1.00 0.00 H new ATOM 0 HB3 LYS A 25 7.803 24.441 25.097 1.00 0.00 H new ATOM 0 HG2 LYS A 25 8.208 25.417 22.253 1.00 0.00 H new ATOM 0 HG3 LYS A 25 6.860 24.404 22.731 1.00 0.00 H new ATOM 0 HD2 LYS A 25 7.414 27.228 23.679 1.00 0.00 H new ATOM 0 HD3 LYS A 25 6.194 26.735 22.523 1.00 0.00 H new ATOM 0 HE2 LYS A 25 4.889 26.980 24.412 1.00 0.00 H new ATOM 0 HE3 LYS A 25 5.270 25.273 24.527 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 5.949 25.775 26.572 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 7.338 26.429 25.847 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 6.037 27.441 26.255 1.00 0.00 H new ATOM 370 N GLU A 26 11.046 23.964 26.007 1.00 0.00 N ATOM 371 CA GLU A 26 11.754 23.414 27.151 1.00 0.00 C ATOM 372 C GLU A 26 12.802 24.355 27.761 1.00 0.00 C ATOM 373 O GLU A 26 13.176 24.212 28.923 1.00 0.00 O ATOM 374 CB GLU A 26 12.409 22.070 26.715 1.00 0.00 C ATOM 375 CG GLU A 26 12.894 21.179 27.879 1.00 0.00 C ATOM 376 CD GLU A 26 12.305 19.772 27.771 1.00 0.00 C ATOM 377 OE1 GLU A 26 11.060 19.651 27.629 1.00 0.00 O ATOM 378 OE2 GLU A 26 13.107 18.798 27.833 1.00 0.00 O ATOM 0 H GLU A 26 11.342 23.499 25.149 1.00 0.00 H new ATOM 0 HA GLU A 26 11.023 23.262 27.945 1.00 0.00 H new ATOM 0 HB2 GLU A 26 11.689 21.507 26.121 1.00 0.00 H new ATOM 0 HB3 GLU A 26 13.257 22.289 26.066 1.00 0.00 H new ATOM 0 HG2 GLU A 26 13.983 21.124 27.871 1.00 0.00 H new ATOM 0 HG3 GLU A 26 12.605 21.627 28.830 1.00 0.00 H new