USER MOD reduce.3.24.130724 H: found=0, std=0, add=90, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 89 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 14 HIS : no HD1:sc= 0 X(o=0,f=-0.016) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 ASN : amide:sc= -0.083 K(o=-0.083,f=-1.5!) USER MOD ----------------------------------------------------------------- ATOM 149 N PRO A 11 11.813 -0.486 1.703 1.00 49.71 N ATOM 150 CA PRO A 11 11.886 -0.992 3.069 1.00 50.02 C ATOM 151 C PRO A 11 13.279 -0.796 3.654 1.00 50.51 C ATOM 152 O PRO A 11 13.440 -0.661 4.867 1.00 49.49 O ATOM 153 CB PRO A 11 11.516 -2.479 2.939 1.00 49.82 C ATOM 154 CG PRO A 11 11.811 -2.828 1.507 1.00 49.82 C ATOM 155 CD PRO A 11 11.510 -1.547 0.734 1.00 50.00 C ATOM 0 HA PRO A 11 11.218 -0.466 3.751 1.00 50.02 H new ATOM 0 HB2 PRO A 11 12.101 -3.093 3.624 1.00 49.82 H new ATOM 0 HB3 PRO A 11 10.466 -2.647 3.178 1.00 49.82 H new ATOM 0 HG2 PRO A 11 12.849 -3.135 1.379 1.00 49.82 H new ATOM 0 HG3 PRO A 11 11.189 -3.655 1.163 1.00 49.82 H new ATOM 0 HD2 PRO A 11 12.127 -1.463 -0.160 1.00 50.00 H new ATOM 0 HD3 PRO A 11 10.470 -1.509 0.408 1.00 50.00 H new ATOM 163 N VAL A 12 14.284 -0.783 2.785 1.00 49.53 N ATOM 164 CA VAL A 12 15.653 -0.503 3.201 1.00 50.07 C ATOM 165 C VAL A 12 15.813 0.951 3.628 1.00 50.51 C ATOM 166 O VAL A 12 16.471 1.246 4.625 1.00 49.49 O ATOM 167 CB VAL A 12 16.660 -0.812 2.077 1.00 49.91 C ATOM 168 CG1 VAL A 12 18.053 -0.340 2.466 1.00 49.73 C ATOM 169 CG2 VAL A 12 16.670 -2.300 1.765 1.00 49.73 C ATOM 0 H VAL A 12 14.176 -0.963 1.787 1.00 49.53 H new ATOM 0 HA VAL A 12 15.862 -1.153 4.051 1.00 50.07 H new ATOM 0 HB VAL A 12 16.351 -0.274 1.180 1.00 49.91 H new ATOM 0 HG11 VAL A 12 18.752 -0.566 1.661 1.00 49.73 H new ATOM 0 HG12 VAL A 12 18.037 0.736 2.641 1.00 49.73 H new ATOM 0 HG13 VAL A 12 18.370 -0.851 3.375 1.00 49.73 H new ATOM 0 HG21 VAL A 12 17.387 -2.500 0.969 1.00 49.73 H new ATOM 0 HG22 VAL A 12 16.954 -2.857 2.658 1.00 49.73 H new ATOM 0 HG23 VAL A 12 15.676 -2.611 1.445 1.00 49.73 H new ATOM 179 N VAL A 13 15.208 1.856 2.866 1.00 49.53 N ATOM 180 CA VAL A 13 15.188 3.269 3.224 1.00 50.07 C ATOM 181 C VAL A 13 14.413 3.499 4.515 1.00 50.51 C ATOM 182 O VAL A 13 14.810 4.308 5.354 1.00 49.49 O ATOM 183 CB VAL A 13 14.568 4.127 2.105 1.00 49.91 C ATOM 184 CG1 VAL A 13 14.379 5.561 2.577 1.00 49.73 C ATOM 185 CG2 VAL A 13 15.439 4.087 0.859 1.00 49.73 C ATOM 0 H VAL A 13 14.724 1.635 1.995 1.00 49.53 H new ATOM 0 HA VAL A 13 16.225 3.571 3.368 1.00 50.07 H new ATOM 0 HB VAL A 13 13.590 3.714 1.855 1.00 49.91 H new ATOM 0 HG11 VAL A 13 13.940 6.153 1.774 1.00 49.73 H new ATOM 0 HG12 VAL A 13 13.716 5.575 3.442 1.00 49.73 H new ATOM 0 HG13 VAL A 13 15.345 5.983 2.853 1.00 49.73 H new ATOM 0 HG21 VAL A 13 14.986 4.698 0.079 1.00 49.73 H new ATOM 0 HG22 VAL A 13 16.430 4.475 1.095 1.00 49.73 H new ATOM 0 HG23 VAL A 13 15.526 3.058 0.509 1.00 49.73 H new ATOM 195 N HIS A 14 13.304 2.782 4.670 1.00 49.53 N ATOM 196 CA HIS A 14 12.522 2.838 5.899 1.00 50.07 C ATOM 197 C HIS A 14 13.361 2.436 7.105 1.00 50.51 C ATOM 198 O HIS A 14 13.322 3.092 8.146 1.00 49.49 O ATOM 199 CB HIS A 14 11.288 1.935 5.796 1.00 49.92 C ATOM 200 CG HIS A 14 10.435 1.939 7.026 1.00 50.22 C ATOM 201 ND1 HIS A 14 9.622 3.000 7.364 1.00 49.30 N ATOM 202 CD2 HIS A 14 10.269 1.013 7.999 1.00 49.95 C ATOM 203 CE1 HIS A 14 8.991 2.725 8.493 1.00 50.25 C ATOM 204 NE2 HIS A 14 9.367 1.526 8.898 1.00 49.64 N ATOM 0 H HIS A 14 12.927 2.155 3.959 1.00 49.53 H new ATOM 0 HA HIS A 14 12.196 3.869 6.036 1.00 50.07 H new ATOM 0 HB2 HIS A 14 10.685 2.254 4.946 1.00 49.92 H new ATOM 0 HB3 HIS A 14 11.612 0.914 5.592 1.00 49.92 H new ATOM 0 HD2 HIS A 14 10.755 0.050 8.057 1.00 49.95 H new ATOM 0 HE1 HIS A 14 8.288 3.371 8.998 1.00 50.25 H new ATOM 0 HE2 HIS A 14 9.040 1.057 9.742 1.00 49.64 H new ATOM 212 N PHE A 15 14.119 1.356 6.958 1.00 49.53 N ATOM 213 CA PHE A 15 14.996 0.884 8.024 1.00 50.07 C ATOM 214 C PHE A 15 16.078 1.909 8.340 1.00 50.51 C ATOM 215 O PHE A 15 16.388 2.159 9.505 1.00 49.49 O ATOM 216 CB PHE A 15 15.632 -0.453 7.641 1.00 49.82 C ATOM 217 CG PHE A 15 14.642 -1.570 7.476 1.00 50.00 C ATOM 218 CD1 PHE A 15 13.352 -1.452 7.973 1.00 49.88 C ATOM 219 CD2 PHE A 15 14.998 -2.742 6.826 1.00 49.88 C ATOM 220 CE1 PHE A 15 12.440 -2.480 7.822 1.00 49.88 C ATOM 221 CE2 PHE A 15 14.088 -3.770 6.673 1.00 49.88 C ATOM 222 CZ PHE A 15 12.808 -3.639 7.172 1.00 49.88 C ATOM 0 H PHE A 15 14.144 0.790 6.110 1.00 49.53 H new ATOM 0 HA PHE A 15 14.389 0.743 8.918 1.00 50.07 H new ATOM 0 HB2 PHE A 15 16.184 -0.329 6.709 1.00 49.82 H new ATOM 0 HB3 PHE A 15 16.357 -0.732 8.406 1.00 49.82 H new ATOM 0 HD1 PHE A 15 13.057 -0.547 8.483 1.00 49.88 H new ATOM 0 HD2 PHE A 15 15.999 -2.852 6.435 1.00 49.88 H new ATOM 0 HE1 PHE A 15 11.439 -2.375 8.213 1.00 49.88 H new ATOM 0 HE2 PHE A 15 14.378 -4.676 6.163 1.00 49.88 H new ATOM 0 HZ PHE A 15 12.096 -4.443 7.054 1.00 49.88 H new ATOM 232 N PHE A 16 16.650 2.499 7.296 1.00 49.53 N ATOM 233 CA PHE A 16 17.618 3.577 7.461 1.00 50.07 C ATOM 234 C PHE A 16 17.039 4.714 8.293 1.00 50.51 C ATOM 235 O PHE A 16 17.670 5.188 9.238 1.00 49.49 O ATOM 236 CB PHE A 16 18.071 4.101 6.097 1.00 49.82 C ATOM 237 CG PHE A 16 18.967 5.304 6.177 1.00 50.00 C ATOM 238 CD1 PHE A 16 20.314 5.165 6.476 1.00 49.88 C ATOM 239 CD2 PHE A 16 18.465 6.577 5.956 1.00 49.88 C ATOM 240 CE1 PHE A 16 21.140 6.271 6.550 1.00 49.88 C ATOM 241 CE2 PHE A 16 19.287 7.685 6.028 1.00 49.88 C ATOM 242 CZ PHE A 16 20.626 7.531 6.326 1.00 49.88 C ATOM 0 H PHE A 16 16.460 2.249 6.326 1.00 49.53 H new ATOM 0 HA PHE A 16 18.481 3.173 7.990 1.00 50.07 H new ATOM 0 HB2 PHE A 16 18.594 3.305 5.568 1.00 49.82 H new ATOM 0 HB3 PHE A 16 17.191 4.353 5.505 1.00 49.82 H new ATOM 0 HD1 PHE A 16 20.723 4.181 6.653 1.00 49.88 H new ATOM 0 HD2 PHE A 16 17.418 6.704 5.725 1.00 49.88 H new ATOM 0 HE1 PHE A 16 22.187 6.148 6.783 1.00 49.88 H new ATOM 0 HE2 PHE A 16 18.882 8.671 5.851 1.00 49.88 H new ATOM 0 HZ PHE A 16 21.270 8.396 6.384 1.00 49.88 H new ATOM 252 N LYS A 17 15.835 5.148 7.937 1.00 49.53 N ATOM 253 CA LYS A 17 15.176 6.243 8.639 1.00 50.07 C ATOM 254 C LYS A 17 14.857 5.861 10.078 1.00 50.51 C ATOM 255 O LYS A 17 14.861 6.709 10.971 1.00 49.49 O ATOM 256 CB LYS A 17 13.897 6.655 7.908 1.00 49.82 C ATOM 257 CG LYS A 17 14.131 7.387 6.594 1.00 49.82 C ATOM 258 CD LYS A 17 12.817 7.801 5.948 1.00 49.82 C ATOM 259 CE LYS A 17 13.051 8.541 4.640 1.00 50.21 C ATOM 260 NZ LYS A 17 11.773 8.942 3.992 1.00 49.70 N1+ ATOM 0 H LYS A 17 15.295 4.757 7.165 1.00 49.53 H new ATOM 0 HA LYS A 17 15.862 7.090 8.655 1.00 50.07 H new ATOM 0 HB2 LYS A 17 13.302 5.763 7.712 1.00 49.82 H new ATOM 0 HB3 LYS A 17 13.307 7.294 8.565 1.00 49.82 H new ATOM 0 HG2 LYS A 17 14.745 8.270 6.772 1.00 49.82 H new ATOM 0 HG3 LYS A 17 14.687 6.744 5.912 1.00 49.82 H new ATOM 0 HD2 LYS A 17 12.206 6.917 5.764 1.00 49.82 H new ATOM 0 HD3 LYS A 17 12.258 8.438 6.633 1.00 49.82 H new ATOM 0 HE2 LYS A 17 13.656 9.428 4.828 1.00 50.21 H new ATOM 0 HE3 LYS A 17 13.619 7.906 3.960 1.00 50.21 H new ATOM 0 HZ1 LYS A 17 11.976 9.443 3.104 1.00 49.70 H new ATOM 0 HZ2 LYS A 17 11.206 8.094 3.789 1.00 49.70 H new ATOM 0 HZ3 LYS A 17 11.242 9.569 4.630 1.00 49.70 H new ATOM 274 N ASN A 18 14.582 4.580 10.298 1.00 49.53 N ATOM 275 CA ASN A 18 14.383 4.059 11.646 1.00 50.07 C ATOM 276 C ASN A 18 15.630 4.250 12.499 1.00 50.51 C ATOM 277 O ASN A 18 15.540 4.497 13.702 1.00 49.49 O ATOM 278 CB ASN A 18 13.982 2.596 11.622 1.00 49.82 C ATOM 279 CG ASN A 18 12.547 2.368 11.237 1.00 50.55 C ATOM 280 OD1 ASN A 18 11.701 3.262 11.355 1.00 49.45 O ATOM 281 ND2 ASN A 18 12.251 1.152 10.853 1.00 49.38 N ATOM 0 H ASN A 18 14.492 3.882 9.559 1.00 49.53 H new ATOM 0 HA ASN A 18 13.568 4.627 12.094 1.00 50.07 H new ATOM 0 HB2 ASN A 18 14.626 2.064 10.922 1.00 49.82 H new ATOM 0 HB3 ASN A 18 14.157 2.164 12.607 1.00 49.82 H new ATOM 0 HD21 ASN A 18 11.285 0.907 10.636 1.00 49.38 H new ATOM 0 HD22 ASN A 18 12.986 0.450 10.771 1.00 49.38 H new ATOM 288 N ILE A 19 16.795 4.133 11.870 1.00 49.53 N ATOM 289 CA ILE A 19 18.063 4.230 12.582 1.00 50.07 C ATOM 290 C ILE A 19 18.405 5.679 12.905 1.00 50.51 C ATOM 291 O ILE A 19 18.817 5.996 14.021 1.00 49.49 O ATOM 292 CB ILE A 19 19.216 3.609 11.771 1.00 49.91 C ATOM 293 CG1 ILE A 19 19.014 2.098 11.628 1.00 49.82 C ATOM 294 CG2 ILE A 19 20.553 3.911 12.430 1.00 49.73 C ATOM 295 CD1 ILE A 19 19.931 1.453 10.614 1.00 49.73 C ATOM 0 H ILE A 19 16.887 3.971 10.867 1.00 49.53 H new ATOM 0 HA ILE A 19 17.944 3.673 13.511 1.00 50.07 H new ATOM 0 HB ILE A 19 19.218 4.052 10.775 1.00 49.91 H new ATOM 0 HG12 ILE A 19 19.171 1.626 12.598 1.00 49.82 H new ATOM 0 HG13 ILE A 19 17.980 1.904 11.344 1.00 49.82 H new ATOM 0 HG21 ILE A 19 21.357 3.465 11.844 1.00 49.73 H new ATOM 0 HG22 ILE A 19 20.698 4.990 12.482 1.00 49.73 H new ATOM 0 HG23 ILE A 19 20.564 3.495 13.437 1.00 49.73 H new ATOM 0 HD11 ILE A 19 19.729 0.383 10.569 1.00 49.73 H new ATOM 0 HD12 ILE A 19 19.758 1.896 9.633 1.00 49.73 H new ATOM 0 HD13 ILE A 19 20.968 1.614 10.907 1.00 49.73 H new ATOM 307 N VAL A 20 18.231 6.556 11.921 1.00 49.53 N ATOM 308 CA VAL A 20 18.751 7.915 12.006 1.00 50.07 C ATOM 309 C VAL A 20 17.682 8.884 12.495 1.00 50.51 C ATOM 310 O VAL A 20 17.988 9.996 12.925 1.00 49.49 O ATOM 311 CB VAL A 20 19.287 8.401 10.647 1.00 49.91 C ATOM 312 CG1 VAL A 20 20.363 7.457 10.130 1.00 49.73 C ATOM 313 CG2 VAL A 20 18.155 8.518 9.638 1.00 49.73 C ATOM 0 H VAL A 20 17.733 6.349 11.055 1.00 49.53 H new ATOM 0 HA VAL A 20 19.572 7.893 12.723 1.00 50.07 H new ATOM 0 HB VAL A 20 19.730 9.387 10.785 1.00 49.91 H new ATOM 0 HG11 VAL A 20 20.731 7.816 9.169 1.00 49.73 H new ATOM 0 HG12 VAL A 20 21.187 7.420 10.842 1.00 49.73 H new ATOM 0 HG13 VAL A 20 19.943 6.459 10.008 1.00 49.73 H new ATOM 0 HG21 VAL A 20 18.553 8.863 8.683 1.00 49.73 H new ATOM 0 HG22 VAL A 20 17.684 7.544 9.505 1.00 49.73 H new ATOM 0 HG23 VAL A 20 17.416 9.231 10.002 1.00 49.73 H new