USER MOD reduce.3.24.130724 H: found=0, std=0, add=110, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 111 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 18 ASN : amide:sc= 1.19 K(o=1.2,f=-0.17) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 74:sc= 1.26 USER MOD Single : A 26 HIS : no HD1:sc= -0.0105 X(o=-0.011,f=-0.00081) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 201 N GLU A 15 28.453 -12.828 6.803 1.00 0.00 N ATOM 202 CA GLU A 15 29.852 -12.665 6.394 1.00 0.00 C ATOM 203 C GLU A 15 29.934 -12.135 4.968 1.00 0.00 C ATOM 204 O GLU A 15 30.799 -11.329 4.648 1.00 0.00 O ATOM 205 CB GLU A 15 30.647 -13.966 6.544 1.00 0.00 C ATOM 206 CG GLU A 15 31.609 -13.946 7.723 1.00 0.00 C ATOM 207 CD GLU A 15 32.912 -13.238 7.404 1.00 0.00 C ATOM 208 OE1 GLU A 15 32.933 -11.989 7.387 1.00 0.00 O ATOM 209 OE2 GLU A 15 33.925 -13.926 7.171 1.00 0.00 O ATOM 0 HA GLU A 15 30.307 -11.934 7.062 1.00 0.00 H new ATOM 0 HB2 GLU A 15 29.952 -14.797 6.664 1.00 0.00 H new ATOM 0 HB3 GLU A 15 31.208 -14.149 5.628 1.00 0.00 H new ATOM 0 HG2 GLU A 15 31.130 -13.453 8.569 1.00 0.00 H new ATOM 0 HG3 GLU A 15 31.822 -14.970 8.030 1.00 0.00 H new ATOM 216 N GLU A 16 29.013 -12.570 4.131 1.00 0.00 N ATOM 217 CA GLU A 16 28.888 -12.048 2.786 1.00 0.00 C ATOM 218 C GLU A 16 28.306 -10.641 2.845 1.00 0.00 C ATOM 219 O GLU A 16 28.788 -9.721 2.178 1.00 0.00 O ATOM 220 CB GLU A 16 27.994 -12.964 1.956 1.00 0.00 C ATOM 221 CG GLU A 16 28.705 -14.207 1.434 1.00 0.00 C ATOM 222 CD GLU A 16 30.155 -13.951 1.067 1.00 0.00 C ATOM 223 OE1 GLU A 16 30.403 -13.277 0.048 1.00 0.00 O ATOM 224 OE2 GLU A 16 31.051 -14.431 1.793 1.00 0.00 O ATOM 0 H GLU A 16 28.332 -13.293 4.364 1.00 0.00 H new ATOM 0 HA GLU A 16 29.870 -12.006 2.314 1.00 0.00 H new ATOM 0 HB2 GLU A 16 27.142 -13.272 2.562 1.00 0.00 H new ATOM 0 HB3 GLU A 16 27.598 -12.401 1.111 1.00 0.00 H new ATOM 0 HG2 GLU A 16 28.661 -14.989 2.192 1.00 0.00 H new ATOM 0 HG3 GLU A 16 28.175 -14.581 0.558 1.00 0.00 H new ATOM 231 N LEU A 17 27.277 -10.475 3.671 1.00 0.00 N ATOM 232 CA LEU A 17 26.740 -9.156 3.955 1.00 0.00 C ATOM 233 C LEU A 17 27.806 -8.321 4.641 1.00 0.00 C ATOM 234 O LEU A 17 27.855 -7.115 4.464 1.00 0.00 O ATOM 235 CB LEU A 17 25.470 -9.236 4.823 1.00 0.00 C ATOM 236 CG LEU A 17 25.688 -9.340 6.337 1.00 0.00 C ATOM 237 CD1 LEU A 17 25.371 -8.015 7.015 1.00 0.00 C ATOM 238 CD2 LEU A 17 24.828 -10.450 6.922 1.00 0.00 C ATOM 0 H LEU A 17 26.802 -11.238 4.153 1.00 0.00 H new ATOM 0 HA LEU A 17 26.456 -8.685 3.014 1.00 0.00 H new ATOM 0 HB2 LEU A 17 24.864 -8.352 4.624 1.00 0.00 H new ATOM 0 HB3 LEU A 17 24.889 -10.100 4.501 1.00 0.00 H new ATOM 0 HG LEU A 17 26.736 -9.579 6.517 1.00 0.00 H new ATOM 0 HD11 LEU A 17 25.532 -8.108 8.089 1.00 0.00 H new ATOM 0 HD12 LEU A 17 26.023 -7.237 6.617 1.00 0.00 H new ATOM 0 HD13 LEU A 17 24.331 -7.749 6.825 1.00 0.00 H new ATOM 0 HD21 LEU A 17 24.994 -10.511 7.997 1.00 0.00 H new ATOM 0 HD22 LEU A 17 23.777 -10.236 6.729 1.00 0.00 H new ATOM 0 HD23 LEU A 17 25.096 -11.400 6.459 1.00 0.00 H new ATOM 250 N ASN A 18 28.671 -8.983 5.407 1.00 0.00 N ATOM 251 CA ASN A 18 29.790 -8.313 6.060 1.00 0.00 C ATOM 252 C ASN A 18 30.818 -7.867 5.029 1.00 0.00 C ATOM 253 O ASN A 18 31.435 -6.811 5.175 1.00 0.00 O ATOM 254 CB ASN A 18 30.444 -9.226 7.098 1.00 0.00 C ATOM 255 CG ASN A 18 31.608 -8.556 7.807 1.00 0.00 C ATOM 256 OD1 ASN A 18 31.522 -7.396 8.207 1.00 0.00 O ATOM 257 ND2 ASN A 18 32.702 -9.282 7.962 1.00 0.00 N ATOM 0 H ASN A 18 28.617 -9.985 5.590 1.00 0.00 H new ATOM 0 HA ASN A 18 29.403 -7.433 6.574 1.00 0.00 H new ATOM 0 HB2 ASN A 18 29.699 -9.527 7.834 1.00 0.00 H new ATOM 0 HB3 ASN A 18 30.795 -10.135 6.609 1.00 0.00 H new ATOM 0 HD21 ASN A 18 33.517 -8.883 8.429 1.00 0.00 H new ATOM 0 HD22 ASN A 18 32.731 -10.241 7.615 1.00 0.00 H new ATOM 264 N ARG A 19 31.000 -8.678 3.984 1.00 0.00 N ATOM 265 CA ARG A 19 31.858 -8.297 2.866 1.00 0.00 C ATOM 266 C ARG A 19 31.408 -6.954 2.328 1.00 0.00 C ATOM 267 O ARG A 19 32.148 -5.967 2.366 1.00 0.00 O ATOM 268 CB ARG A 19 31.794 -9.315 1.720 1.00 0.00 C ATOM 269 CG ARG A 19 32.260 -10.709 2.084 1.00 0.00 C ATOM 270 CD ARG A 19 33.772 -10.797 2.189 1.00 0.00 C ATOM 271 NE ARG A 19 34.183 -12.056 2.797 1.00 0.00 N ATOM 272 CZ ARG A 19 34.131 -12.297 4.104 1.00 0.00 C ATOM 273 NH1 ARG A 19 33.813 -11.325 4.951 1.00 0.00 N ATOM 274 NH2 ARG A 19 34.424 -13.503 4.566 1.00 0.00 N ATOM 0 H ARG A 19 30.566 -9.597 3.891 1.00 0.00 H new ATOM 0 HA ARG A 19 32.882 -8.255 3.238 1.00 0.00 H new ATOM 0 HB2 ARG A 19 30.767 -9.373 1.361 1.00 0.00 H new ATOM 0 HB3 ARG A 19 32.401 -8.948 0.892 1.00 0.00 H new ATOM 0 HG2 ARG A 19 31.813 -11.003 3.034 1.00 0.00 H new ATOM 0 HG3 ARG A 19 31.907 -11.416 1.333 1.00 0.00 H new ATOM 0 HD2 ARG A 19 34.214 -10.707 1.197 1.00 0.00 H new ATOM 0 HD3 ARG A 19 34.148 -9.963 2.782 1.00 0.00 H new ATOM 0 HE ARG A 19 34.530 -12.795 2.185 1.00 0.00 H new ATOM 0 HH11 ARG A 19 33.608 -10.390 4.600 1.00 0.00 H new ATOM 0 HH12 ARG A 19 33.774 -11.514 5.953 1.00 0.00 H new ATOM 0 HH21 ARG A 19 34.689 -14.246 3.920 1.00 0.00 H new ATOM 0 HH22 ARG A 19 34.384 -13.689 5.568 1.00 0.00 H new ATOM 288 N TYR A 20 30.167 -6.931 1.853 1.00 0.00 N ATOM 289 CA TYR A 20 29.573 -5.731 1.288 1.00 0.00 C ATOM 290 C TYR A 20 29.526 -4.616 2.331 1.00 0.00 C ATOM 291 O TYR A 20 29.766 -3.453 2.017 1.00 0.00 O ATOM 292 CB TYR A 20 28.167 -6.064 0.760 1.00 0.00 C ATOM 293 CG TYR A 20 27.110 -5.032 1.076 1.00 0.00 C ATOM 294 CD1 TYR A 20 26.369 -5.099 2.249 1.00 0.00 C ATOM 295 CD2 TYR A 20 26.850 -3.995 0.196 1.00 0.00 C ATOM 296 CE1 TYR A 20 25.401 -4.156 2.536 1.00 0.00 C ATOM 297 CE2 TYR A 20 25.885 -3.050 0.474 1.00 0.00 C ATOM 298 CZ TYR A 20 25.162 -3.135 1.643 1.00 0.00 C ATOM 299 OH TYR A 20 24.198 -2.193 1.918 1.00 0.00 O ATOM 0 H TYR A 20 29.549 -7.742 1.850 1.00 0.00 H new ATOM 0 HA TYR A 20 30.184 -5.375 0.458 1.00 0.00 H new ATOM 0 HB2 TYR A 20 28.221 -6.189 -0.321 1.00 0.00 H new ATOM 0 HB3 TYR A 20 27.855 -7.022 1.177 1.00 0.00 H new ATOM 0 HD1 TYR A 20 26.553 -5.901 2.948 1.00 0.00 H new ATOM 0 HD2 TYR A 20 27.412 -3.925 -0.723 1.00 0.00 H new ATOM 0 HE1 TYR A 20 24.836 -4.219 3.454 1.00 0.00 H new ATOM 0 HE2 TYR A 20 25.697 -2.246 -0.222 1.00 0.00 H new ATOM 0 HH TYR A 20 24.158 -1.543 1.186 1.00 0.00 H new ATOM 309 N TYR A 21 29.239 -4.996 3.572 1.00 0.00 N ATOM 310 CA TYR A 21 29.099 -4.053 4.676 1.00 0.00 C ATOM 311 C TYR A 21 30.358 -3.228 4.872 1.00 0.00 C ATOM 312 O TYR A 21 30.329 -2.004 4.776 1.00 0.00 O ATOM 313 CB TYR A 21 28.787 -4.803 5.969 1.00 0.00 C ATOM 314 CG TYR A 21 27.911 -4.035 6.919 1.00 0.00 C ATOM 315 CD1 TYR A 21 26.531 -4.079 6.805 1.00 0.00 C ATOM 316 CD2 TYR A 21 28.467 -3.270 7.933 1.00 0.00 C ATOM 317 CE1 TYR A 21 25.724 -3.383 7.678 1.00 0.00 C ATOM 318 CE2 TYR A 21 27.672 -2.569 8.812 1.00 0.00 C ATOM 319 CZ TYR A 21 26.297 -2.626 8.682 1.00 0.00 C ATOM 320 OH TYR A 21 25.493 -1.934 9.558 1.00 0.00 O ATOM 0 H TYR A 21 29.097 -5.970 3.841 1.00 0.00 H new ATOM 0 HA TYR A 21 28.280 -3.378 4.427 1.00 0.00 H new ATOM 0 HB2 TYR A 21 28.300 -5.747 5.722 1.00 0.00 H new ATOM 0 HB3 TYR A 21 29.723 -5.049 6.470 1.00 0.00 H new ATOM 0 HD1 TYR A 21 26.081 -4.668 6.020 1.00 0.00 H new ATOM 0 HD2 TYR A 21 29.541 -3.223 8.035 1.00 0.00 H new ATOM 0 HE1 TYR A 21 24.650 -3.429 7.578 1.00 0.00 H new ATOM 0 HE2 TYR A 21 28.120 -1.979 9.598 1.00 0.00 H new ATOM 0 HH TYR A 21 26.051 -1.453 10.204 1.00 0.00 H new ATOM 330 N ALA A 22 31.460 -3.901 5.152 1.00 0.00 N ATOM 331 CA ALA A 22 32.708 -3.219 5.437 1.00 0.00 C ATOM 332 C ALA A 22 33.250 -2.531 4.189 1.00 0.00 C ATOM 333 O ALA A 22 33.920 -1.501 4.280 1.00 0.00 O ATOM 334 CB ALA A 22 33.715 -4.191 6.022 1.00 0.00 C ATOM 0 H ALA A 22 31.515 -4.919 5.188 1.00 0.00 H new ATOM 0 HA ALA A 22 32.521 -2.442 6.178 1.00 0.00 H new ATOM 0 HB1 ALA A 22 34.647 -3.667 6.231 1.00 0.00 H new ATOM 0 HB2 ALA A 22 33.320 -4.612 6.947 1.00 0.00 H new ATOM 0 HB3 ALA A 22 33.902 -4.994 5.309 1.00 0.00 H new ATOM 340 N SER A 23 32.940 -3.087 3.021 1.00 0.00 N ATOM 341 CA SER A 23 33.304 -2.450 1.763 1.00 0.00 C ATOM 342 C SER A 23 32.565 -1.118 1.622 1.00 0.00 C ATOM 343 O SER A 23 33.182 -0.082 1.411 1.00 0.00 O ATOM 344 CB SER A 23 32.983 -3.365 0.577 1.00 0.00 C ATOM 345 OG SER A 23 33.652 -4.611 0.689 1.00 0.00 O ATOM 0 H SER A 23 32.441 -3.971 2.921 1.00 0.00 H new ATOM 0 HA SER A 23 34.378 -2.263 1.766 1.00 0.00 H new ATOM 0 HB2 SER A 23 31.907 -3.531 0.525 1.00 0.00 H new ATOM 0 HB3 SER A 23 33.275 -2.875 -0.352 1.00 0.00 H new ATOM 0 HG SER A 23 33.214 -5.157 1.375 1.00 0.00 H new ATOM 351 N LEU A 24 31.245 -1.163 1.787 1.00 0.00 N ATOM 352 CA LEU A 24 30.397 0.012 1.688 1.00 0.00 C ATOM 353 C LEU A 24 30.755 1.008 2.778 1.00 0.00 C ATOM 354 O LEU A 24 30.763 2.207 2.552 1.00 0.00 O ATOM 355 CB LEU A 24 28.922 -0.389 1.815 1.00 0.00 C ATOM 356 CG LEU A 24 27.937 0.772 1.964 1.00 0.00 C ATOM 357 CD1 LEU A 24 27.079 0.911 0.717 1.00 0.00 C ATOM 358 CD2 LEU A 24 27.069 0.575 3.198 1.00 0.00 C ATOM 0 H LEU A 24 30.736 -2.022 1.994 1.00 0.00 H new ATOM 0 HA LEU A 24 30.556 0.477 0.715 1.00 0.00 H new ATOM 0 HB2 LEU A 24 28.644 -0.969 0.935 1.00 0.00 H new ATOM 0 HB3 LEU A 24 28.815 -1.047 2.677 1.00 0.00 H new ATOM 0 HG LEU A 24 28.505 1.694 2.087 1.00 0.00 H new ATOM 0 HD11 LEU A 24 26.385 1.742 0.843 1.00 0.00 H new ATOM 0 HD12 LEU A 24 27.718 1.100 -0.145 1.00 0.00 H new ATOM 0 HD13 LEU A 24 26.517 -0.009 0.557 1.00 0.00 H new ATOM 0 HD21 LEU A 24 26.373 1.409 3.290 1.00 0.00 H new ATOM 0 HD22 LEU A 24 26.509 -0.356 3.104 1.00 0.00 H new ATOM 0 HD23 LEU A 24 27.702 0.530 4.084 1.00 0.00 H new ATOM 370 N ARG A 25 31.057 0.493 3.964 1.00 0.00 N ATOM 371 CA ARG A 25 31.458 1.329 5.086 1.00 0.00 C ATOM 372 C ARG A 25 32.702 2.141 4.739 1.00 0.00 C ATOM 373 O ARG A 25 32.706 3.366 4.844 1.00 0.00 O ATOM 374 CB ARG A 25 31.731 0.465 6.321 1.00 0.00 C ATOM 375 CG ARG A 25 31.161 1.033 7.607 1.00 0.00 C ATOM 376 CD ARG A 25 29.642 0.994 7.613 1.00 0.00 C ATOM 377 NE ARG A 25 29.074 2.213 8.192 1.00 0.00 N ATOM 378 CZ ARG A 25 28.543 2.287 9.415 1.00 0.00 C ATOM 379 NH1 ARG A 25 28.495 1.208 10.190 1.00 0.00 N ATOM 380 NH2 ARG A 25 28.065 3.442 9.867 1.00 0.00 N ATOM 0 H ARG A 25 31.031 -0.505 4.173 1.00 0.00 H new ATOM 0 HA ARG A 25 30.642 2.018 5.304 1.00 0.00 H new ATOM 0 HB2 ARG A 25 31.313 -0.528 6.157 1.00 0.00 H new ATOM 0 HB3 ARG A 25 32.808 0.342 6.436 1.00 0.00 H new ATOM 0 HG2 ARG A 25 31.543 0.466 8.456 1.00 0.00 H new ATOM 0 HG3 ARG A 25 31.499 2.062 7.732 1.00 0.00 H new ATOM 0 HD2 ARG A 25 29.277 0.870 6.594 1.00 0.00 H new ATOM 0 HD3 ARG A 25 29.302 0.128 8.181 1.00 0.00 H new ATOM 0 HE ARG A 25 29.085 3.060 7.624 1.00 0.00 H new ATOM 0 HH11 ARG A 25 28.865 0.320 9.851 1.00 0.00 H new ATOM 0 HH12 ARG A 25 28.089 1.268 11.124 1.00 0.00 H new ATOM 0 HH21 ARG A 25 28.103 4.275 9.279 1.00 0.00 H new ATOM 0 HH22 ARG A 25 27.660 3.496 10.802 1.00 0.00 H new ATOM 394 N HIS A 26 33.744 1.448 4.299 1.00 0.00 N ATOM 395 CA HIS A 26 35.010 2.091 3.977 1.00 0.00 C ATOM 396 C HIS A 26 34.885 2.919 2.692 1.00 0.00 C ATOM 397 O HIS A 26 35.492 3.981 2.565 1.00 0.00 O ATOM 398 CB HIS A 26 36.126 1.022 3.898 1.00 0.00 C ATOM 399 CG HIS A 26 36.843 0.891 2.584 1.00 0.00 C ATOM 400 ND1 HIS A 26 38.108 1.389 2.374 1.00 0.00 N ATOM 401 CD2 HIS A 26 36.478 0.292 1.425 1.00 0.00 C ATOM 402 CE1 HIS A 26 38.493 1.101 1.146 1.00 0.00 C ATOM 403 NE2 HIS A 26 37.524 0.433 0.550 1.00 0.00 N ATOM 0 H HIS A 26 33.737 0.438 4.157 1.00 0.00 H new ATOM 0 HA HIS A 26 35.282 2.792 4.766 1.00 0.00 H new ATOM 0 HB2 HIS A 26 36.865 1.244 4.668 1.00 0.00 H new ATOM 0 HB3 HIS A 26 35.689 0.055 4.145 1.00 0.00 H new ATOM 0 HD2 HIS A 26 35.539 -0.204 1.227 1.00 0.00 H new ATOM 0 HE1 HIS A 26 39.441 1.367 0.703 1.00 0.00 H new ATOM 0 HE2 HIS A 26 37.549 0.079 -0.406 1.00 0.00 H new ATOM 412 N TYR A 27 34.071 2.431 1.763 1.00 0.00 N ATOM 413 CA TYR A 27 33.829 3.119 0.499 1.00 0.00 C ATOM 414 C TYR A 27 33.079 4.420 0.731 1.00 0.00 C ATOM 415 O TYR A 27 33.539 5.494 0.345 1.00 0.00 O ATOM 416 CB TYR A 27 33.012 2.224 -0.434 1.00 0.00 C ATOM 417 CG TYR A 27 32.894 2.725 -1.852 1.00 0.00 C ATOM 418 CD1 TYR A 27 33.872 3.525 -2.422 1.00 0.00 C ATOM 419 CD2 TYR A 27 31.802 2.372 -2.629 1.00 0.00 C ATOM 420 CE1 TYR A 27 33.767 3.956 -3.730 1.00 0.00 C ATOM 421 CE2 TYR A 27 31.684 2.797 -3.934 1.00 0.00 C ATOM 422 CZ TYR A 27 32.669 3.591 -4.481 1.00 0.00 C ATOM 423 OH TYR A 27 32.563 4.013 -5.787 1.00 0.00 O ATOM 0 H TYR A 27 33.563 1.552 1.863 1.00 0.00 H new ATOM 0 HA TYR A 27 34.793 3.343 0.042 1.00 0.00 H new ATOM 0 HB2 TYR A 27 33.464 1.232 -0.451 1.00 0.00 H new ATOM 0 HB3 TYR A 27 32.010 2.110 -0.020 1.00 0.00 H new ATOM 0 HD1 TYR A 27 34.730 3.816 -1.834 1.00 0.00 H new ATOM 0 HD2 TYR A 27 31.028 1.751 -2.203 1.00 0.00 H new ATOM 0 HE1 TYR A 27 34.540 4.575 -4.162 1.00 0.00 H new ATOM 0 HE2 TYR A 27 30.826 2.510 -4.524 1.00 0.00 H new ATOM 0 HH TYR A 27 31.732 3.669 -6.176 1.00 0.00 H new