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= -0.026 X(o=-0.026,f=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 ASN : amide:sc= -0.0152 K(o=-0.015,f=-1.4!) USER MOD ----------------------------------------------------------------- ATOM 149 N PRO A 11 11.687 -0.510 1.735 1.00 49.71 N ATOM 150 CA PRO A 11 11.679 -0.902 3.139 1.00 50.02 C ATOM 151 C PRO A 11 13.071 -0.800 3.748 1.00 50.51 C ATOM 152 O PRO A 11 13.220 -0.648 4.960 1.00 49.49 O ATOM 153 CB PRO A 11 11.159 -2.349 3.122 1.00 49.82 C ATOM 154 CG PRO A 11 11.466 -2.855 1.739 1.00 49.82 C ATOM 155 CD PRO A 11 11.298 -1.614 0.848 1.00 50.00 C ATOM 0 HA PRO A 11 11.056 -0.253 3.755 1.00 50.02 H new ATOM 0 HB2 PRO A 11 11.652 -2.955 3.883 1.00 49.82 H new ATOM 0 HB3 PRO A 11 10.089 -2.387 3.328 1.00 49.82 H new ATOM 0 HG2 PRO A 11 12.477 -3.259 1.676 1.00 49.82 H new ATOM 0 HG3 PRO A 11 10.785 -3.654 1.445 1.00 49.82 H new ATOM 0 HD2 PRO A 11 11.934 -1.664 -0.036 1.00 50.00 H new ATOM 0 HD3 PRO A 11 10.272 -1.506 0.497 1.00 50.00 H new ATOM 163 N VAL A 12 14.091 -0.885 2.900 1.00 49.53 N ATOM 164 CA VAL A 12 15.465 -0.659 3.328 1.00 50.07 C ATOM 165 C VAL A 12 15.698 0.805 3.682 1.00 50.51 C ATOM 166 O VAL A 12 16.387 1.116 4.654 1.00 49.49 O ATOM 167 CB VAL A 12 16.473 -1.080 2.242 1.00 49.91 C ATOM 168 CG1 VAL A 12 17.883 -0.667 2.636 1.00 49.73 C ATOM 169 CG2 VAL A 12 16.405 -2.581 2.006 1.00 49.73 C ATOM 0 H VAL A 12 13.990 -1.109 1.910 1.00 49.53 H new ATOM 0 HA VAL A 12 15.622 -1.274 4.214 1.00 50.07 H new ATOM 0 HB VAL A 12 16.211 -0.573 1.313 1.00 49.91 H new ATOM 0 HG11 VAL A 12 18.582 -0.972 1.858 1.00 49.73 H new ATOM 0 HG12 VAL A 12 17.925 0.415 2.757 1.00 49.73 H new ATOM 0 HG13 VAL A 12 18.154 -1.148 3.576 1.00 49.73 H new ATOM 0 HG21 VAL A 12 17.124 -2.861 1.236 1.00 49.73 H new ATOM 0 HG22 VAL A 12 16.642 -3.106 2.931 1.00 49.73 H new ATOM 0 HG23 VAL A 12 15.401 -2.853 1.681 1.00 49.73 H new ATOM 179 N VAL A 13 15.119 1.700 2.889 1.00 49.53 N ATOM 180 CA VAL A 13 15.165 3.127 3.181 1.00 50.07 C ATOM 181 C VAL A 13 14.468 3.442 4.499 1.00 50.51 C ATOM 182 O VAL A 13 14.964 4.233 5.301 1.00 49.49 O ATOM 183 CB VAL A 13 14.517 3.956 2.058 1.00 49.91 C ATOM 184 CG1 VAL A 13 14.392 5.413 2.475 1.00 49.73 C ATOM 185 CG2 VAL A 13 15.325 3.838 0.774 1.00 49.73 C ATOM 0 H VAL A 13 14.611 1.461 2.037 1.00 49.53 H new ATOM 0 HA VAL A 13 16.218 3.398 3.256 1.00 50.07 H new ATOM 0 HB VAL A 13 13.517 3.563 1.874 1.00 49.91 H new ATOM 0 HG11 VAL A 13 13.932 5.984 1.669 1.00 49.73 H new ATOM 0 HG12 VAL A 13 13.773 5.484 3.369 1.00 49.73 H new ATOM 0 HG13 VAL A 13 15.382 5.817 2.687 1.00 49.73 H new ATOM 0 HG21 VAL A 13 14.852 4.431 -0.009 1.00 49.73 H new ATOM 0 HG22 VAL A 13 16.337 4.205 0.946 1.00 49.73 H new ATOM 0 HG23 VAL A 13 15.366 2.794 0.464 1.00 49.73 H new ATOM 195 N HIS A 14 13.315 2.818 4.716 1.00 49.53 N ATOM 196 CA HIS A 14 12.586 2.972 5.969 1.00 50.07 C ATOM 197 C HIS A 14 13.395 2.445 7.146 1.00 50.51 C ATOM 198 O HIS A 14 13.403 3.042 8.223 1.00 49.49 O ATOM 199 CB HIS A 14 11.234 2.252 5.900 1.00 49.92 C ATOM 200 CG HIS A 14 10.238 2.928 5.008 1.00 50.22 C ATOM 201 ND1 HIS A 14 9.099 2.297 4.554 1.00 49.30 N ATOM 202 CD2 HIS A 14 10.211 4.177 4.488 1.00 49.95 C ATOM 203 CE1 HIS A 14 8.412 3.132 3.792 1.00 50.25 C ATOM 204 NE2 HIS A 14 9.066 4.277 3.736 1.00 49.64 N ATOM 0 H HIS A 14 12.865 2.201 4.040 1.00 49.53 H new ATOM 0 HA HIS A 14 12.413 4.037 6.121 1.00 50.07 H new ATOM 0 HB2 HIS A 14 11.392 1.233 5.547 1.00 49.92 H new ATOM 0 HB3 HIS A 14 10.819 2.180 6.905 1.00 49.92 H new ATOM 0 HD2 HIS A 14 10.951 4.950 4.636 1.00 49.95 H new ATOM 0 HE1 HIS A 14 7.476 2.914 3.300 1.00 50.25 H new ATOM 0 HE2 HIS A 14 8.769 5.104 3.217 1.00 49.64 H new ATOM 212 N PHE A 15 14.077 1.325 6.935 1.00 49.53 N ATOM 213 CA PHE A 15 14.979 0.775 7.940 1.00 50.07 C ATOM 214 C PHE A 15 16.071 1.772 8.305 1.00 50.51 C ATOM 215 O PHE A 15 16.383 1.965 9.480 1.00 49.49 O ATOM 216 CB PHE A 15 15.602 -0.531 7.443 1.00 49.82 C ATOM 217 CG PHE A 15 16.612 -1.119 8.388 1.00 50.00 C ATOM 218 CD1 PHE A 15 16.208 -1.709 9.577 1.00 49.88 C ATOM 219 CD2 PHE A 15 17.965 -1.082 8.091 1.00 49.88 C ATOM 220 CE1 PHE A 15 17.135 -2.250 10.447 1.00 49.88 C ATOM 221 CE2 PHE A 15 18.895 -1.623 8.958 1.00 49.88 C ATOM 222 CZ PHE A 15 18.478 -2.208 10.138 1.00 49.88 C ATOM 0 H PHE A 15 14.022 0.779 6.075 1.00 49.53 H new ATOM 0 HA PHE A 15 14.394 0.569 8.836 1.00 50.07 H new ATOM 0 HB2 PHE A 15 14.809 -1.260 7.274 1.00 49.82 H new ATOM 0 HB3 PHE A 15 16.080 -0.351 6.480 1.00 49.82 H new ATOM 0 HD1 PHE A 15 15.158 -1.746 9.825 1.00 49.88 H new ATOM 0 HD2 PHE A 15 18.297 -0.625 7.171 1.00 49.88 H new ATOM 0 HE1 PHE A 15 16.807 -2.706 11.370 1.00 49.88 H new ATOM 0 HE2 PHE A 15 19.946 -1.589 8.714 1.00 49.88 H new ATOM 0 HZ PHE A 15 19.203 -2.632 10.817 1.00 49.88 H new ATOM 232 N PHE A 16 16.651 2.405 7.290 1.00 49.53 N ATOM 233 CA PHE A 16 17.686 3.409 7.503 1.00 50.07 C ATOM 234 C PHE A 16 17.138 4.615 8.254 1.00 50.51 C ATOM 235 O PHE A 16 17.824 5.200 9.093 1.00 49.49 O ATOM 236 CB PHE A 16 18.286 3.849 6.167 1.00 49.82 C ATOM 237 CG PHE A 16 19.136 2.800 5.509 1.00 50.00 C ATOM 238 CD1 PHE A 16 19.592 1.705 6.228 1.00 49.88 C ATOM 239 CD2 PHE A 16 19.482 2.905 4.170 1.00 49.88 C ATOM 240 CE1 PHE A 16 20.375 0.740 5.624 1.00 49.88 C ATOM 241 CE2 PHE A 16 20.264 1.941 3.563 1.00 49.88 C ATOM 242 CZ PHE A 16 20.710 0.857 4.291 1.00 49.88 C ATOM 0 H PHE A 16 16.421 2.239 6.310 1.00 49.53 H new ATOM 0 HA PHE A 16 18.469 2.957 8.112 1.00 50.07 H new ATOM 0 HB2 PHE A 16 17.478 4.126 5.490 1.00 49.82 H new ATOM 0 HB3 PHE A 16 18.888 4.743 6.327 1.00 49.82 H new ATOM 0 HD1 PHE A 16 19.332 1.606 7.272 1.00 49.88 H new ATOM 0 HD2 PHE A 16 19.136 3.751 3.595 1.00 49.88 H new ATOM 0 HE1 PHE A 16 20.725 -0.107 6.196 1.00 49.88 H new ATOM 0 HE2 PHE A 16 20.526 2.036 2.520 1.00 49.88 H new ATOM 0 HZ PHE A 16 21.320 0.102 3.818 1.00 49.88 H new ATOM 252 N LYS A 17 15.898 4.983 7.949 1.00 49.53 N ATOM 253 CA LYS A 17 15.241 6.097 8.622 1.00 50.07 C ATOM 254 C LYS A 17 14.898 5.743 10.063 1.00 50.51 C ATOM 255 O LYS A 17 14.836 6.617 10.929 1.00 49.49 O ATOM 256 CB LYS A 17 13.978 6.510 7.866 1.00 49.82 C ATOM 257 CG LYS A 17 14.238 7.270 6.573 1.00 49.82 C ATOM 258 CD LYS A 17 12.939 7.730 5.929 1.00 49.82 C ATOM 259 CE LYS A 17 13.199 8.692 4.780 1.00 50.21 C ATOM 260 NZ LYS A 17 11.936 9.226 4.204 1.00 49.70 N1+ ATOM 0 H LYS A 17 15.327 4.525 7.239 1.00 49.53 H new ATOM 0 HA LYS A 17 15.936 6.937 8.633 1.00 50.07 H new ATOM 0 HB2 LYS A 17 13.398 5.616 7.637 1.00 49.82 H new ATOM 0 HB3 LYS A 17 13.364 7.130 8.520 1.00 49.82 H new ATOM 0 HG2 LYS A 17 14.870 8.134 6.778 1.00 49.82 H new ATOM 0 HG3 LYS A 17 14.785 6.633 5.878 1.00 49.82 H new ATOM 0 HD2 LYS A 17 12.386 6.865 5.563 1.00 49.82 H new ATOM 0 HD3 LYS A 17 12.312 8.215 6.677 1.00 49.82 H new ATOM 0 HE2 LYS A 17 13.815 9.519 5.132 1.00 50.21 H new ATOM 0 HE3 LYS A 17 13.765 8.182 4.001 1.00 50.21 H new ATOM 0 HZ1 LYS A 17 12.158 9.877 3.424 1.00 49.70 H new ATOM 0 HZ2 LYS A 17 11.359 8.439 3.844 1.00 49.70 H new ATOM 0 HZ3 LYS A 17 11.407 9.735 4.940 1.00 49.70 H new ATOM 274 N ASN A 18 14.673 4.458 10.315 1.00 49.53 N ATOM 275 CA ASN A 18 14.402 3.978 11.664 1.00 50.07 C ATOM 276 C ASN A 18 15.673 3.944 12.502 1.00 50.51 C ATOM 277 O ASN A 18 15.625 3.734 13.715 1.00 49.49 O ATOM 278 CB ASN A 18 13.750 2.608 11.646 1.00 49.82 C ATOM 279 CG ASN A 18 12.307 2.630 11.224 1.00 50.55 C ATOM 280 OD1 ASN A 18 11.618 3.649 11.349 1.00 49.45 O ATOM 281 ND2 ASN A 18 11.825 1.489 10.800 1.00 49.38 N ATOM 0 H ASN A 18 14.673 3.730 9.601 1.00 49.53 H new ATOM 0 HA ASN A 18 13.705 4.681 12.121 1.00 50.07 H new ATOM 0 HB2 ASN A 18 14.307 1.959 10.970 1.00 49.82 H new ATOM 0 HB3 ASN A 18 13.822 2.168 12.641 1.00 49.82 H new ATOM 0 HD21 ASN A 18 10.838 1.412 10.555 1.00 49.38 H new ATOM 0 HD22 ASN A 18 12.437 0.677 10.715 1.00 49.38 H new ATOM 288 N ILE A 19 16.812 4.152 11.850 1.00 49.53 N ATOM 289 CA ILE A 19 18.091 4.229 12.546 1.00 50.07 C ATOM 290 C ILE A 19 18.411 5.661 12.954 1.00 50.51 C ATOM 291 O ILE A 19 18.828 5.917 14.084 1.00 49.49 O ATOM 292 CB ILE A 19 19.240 3.684 11.678 1.00 49.91 C ATOM 293 CG1 ILE A 19 19.057 2.185 11.431 1.00 49.82 C ATOM 294 CG2 ILE A 19 20.582 3.959 12.339 1.00 49.73 C ATOM 295 CD1 ILE A 19 19.985 1.621 10.378 1.00 49.73 C ATOM 0 H ILE A 19 16.875 4.270 10.839 1.00 49.53 H new ATOM 0 HA ILE A 19 17.999 3.612 13.440 1.00 50.07 H new ATOM 0 HB ILE A 19 19.221 4.196 10.716 1.00 49.91 H new ATOM 0 HG12 ILE A 19 19.217 1.650 12.367 1.00 49.82 H new ATOM 0 HG13 ILE A 19 18.026 1.999 11.130 1.00 49.82 H new ATOM 0 HG21 ILE A 19 21.383 3.567 11.712 1.00 49.73 H new ATOM 0 HG22 ILE A 19 20.712 5.034 12.465 1.00 49.73 H new ATOM 0 HG23 ILE A 19 20.614 3.473 13.314 1.00 49.73 H new ATOM 0 HD11 ILE A 19 19.795 0.554 10.260 1.00 49.73 H new ATOM 0 HD12 ILE A 19 19.810 2.128 9.429 1.00 49.73 H new ATOM 0 HD13 ILE A 19 21.020 1.774 10.685 1.00 49.73 H new ATOM 307 N VAL A 20 18.212 6.594 12.029 1.00 49.53 N ATOM 308 CA VAL A 20 18.624 7.977 12.234 1.00 50.07 C ATOM 309 C VAL A 20 17.535 8.778 12.935 1.00 50.51 C ATOM 310 O VAL A 20 17.803 9.825 13.524 1.00 49.49 O ATOM 311 CB VAL A 20 18.977 8.665 10.901 1.00 49.91 C ATOM 312 CG1 VAL A 20 20.136 7.948 10.223 1.00 49.73 C ATOM 313 CG2 VAL A 20 17.765 8.703 9.983 1.00 49.73 C ATOM 0 H VAL A 20 17.767 6.417 11.129 1.00 49.53 H new ATOM 0 HA VAL A 20 19.513 7.950 12.864 1.00 50.07 H new ATOM 0 HB VAL A 20 19.281 9.690 11.112 1.00 49.91 H new ATOM 0 HG11 VAL A 20 20.372 8.447 9.283 1.00 49.73 H new ATOM 0 HG12 VAL A 20 21.009 7.970 10.875 1.00 49.73 H new ATOM 0 HG13 VAL A 20 19.858 6.913 10.025 1.00 49.73 H new ATOM 0 HG21 VAL A 20 18.033 9.192 9.047 1.00 49.73 H new ATOM 0 HG22 VAL A 20 17.432 7.686 9.778 1.00 49.73 H new ATOM 0 HG23 VAL A 20 16.961 9.258 10.465 1.00 49.73 H new