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= -0.0508 K(o=-0.051,f=-1.2) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 149 N PRO A 11 11.802 -0.703 1.764 1.00 49.71 N ATOM 150 CA PRO A 11 11.940 -1.162 3.141 1.00 50.02 C ATOM 151 C PRO A 11 13.310 -0.806 3.705 1.00 50.51 C ATOM 152 O PRO A 11 13.438 -0.470 4.883 1.00 49.49 O ATOM 153 CB PRO A 11 11.727 -2.682 3.054 1.00 49.82 C ATOM 154 CG PRO A 11 10.853 -2.883 1.846 1.00 49.82 C ATOM 155 CD PRO A 11 11.604 -1.815 0.825 1.00 50.00 C ATOM 0 HA PRO A 11 11.227 -0.690 3.817 1.00 50.02 H new ATOM 0 HB2 PRO A 11 12.676 -3.208 2.947 1.00 49.82 H new ATOM 0 HB3 PRO A 11 11.249 -3.066 3.955 1.00 49.82 H new ATOM 0 HG2 PRO A 11 10.871 -3.908 1.475 1.00 49.82 H new ATOM 0 HG3 PRO A 11 9.809 -2.630 2.031 1.00 49.82 H new ATOM 0 HD2 PRO A 11 12.542 -2.202 0.426 1.00 50.00 H new ATOM 0 HD3 PRO A 11 10.984 -1.541 -0.028 1.00 50.00 H new ATOM 163 N VAL A 12 14.330 -0.882 2.860 1.00 49.53 N ATOM 164 CA VAL A 12 15.688 -0.536 3.263 1.00 50.07 C ATOM 165 C VAL A 12 15.783 0.928 3.675 1.00 50.51 C ATOM 166 O VAL A 12 16.465 1.267 4.642 1.00 49.49 O ATOM 167 CB VAL A 12 16.701 -0.808 2.135 1.00 49.91 C ATOM 168 CG1 VAL A 12 18.071 -0.261 2.506 1.00 49.73 C ATOM 169 CG2 VAL A 12 16.785 -2.299 1.843 1.00 49.73 C ATOM 0 H VAL A 12 14.243 -1.181 1.889 1.00 49.53 H new ATOM 0 HA VAL A 12 15.932 -1.168 4.117 1.00 50.07 H new ATOM 0 HB VAL A 12 16.359 -0.299 1.234 1.00 49.91 H new ATOM 0 HG11 VAL A 12 18.774 -0.462 1.698 1.00 49.73 H new ATOM 0 HG12 VAL A 12 18.002 0.815 2.668 1.00 49.73 H new ATOM 0 HG13 VAL A 12 18.420 -0.743 3.419 1.00 49.73 H new ATOM 0 HG21 VAL A 12 17.505 -2.473 1.044 1.00 49.73 H new ATOM 0 HG22 VAL A 12 17.104 -2.828 2.741 1.00 49.73 H new ATOM 0 HG23 VAL A 12 15.806 -2.665 1.535 1.00 49.73 H new ATOM 179 N VAL A 13 15.096 1.791 2.936 1.00 49.53 N ATOM 180 CA VAL A 13 15.065 3.214 3.250 1.00 50.07 C ATOM 181 C VAL A 13 14.310 3.474 4.548 1.00 50.51 C ATOM 182 O VAL A 13 14.726 4.297 5.364 1.00 49.49 O ATOM 183 CB VAL A 13 14.413 4.029 2.118 1.00 49.91 C ATOM 184 CG1 VAL A 13 14.233 5.480 2.540 1.00 49.73 C ATOM 185 CG2 VAL A 13 15.252 3.946 0.851 1.00 49.73 C ATOM 0 H VAL A 13 14.552 1.529 2.114 1.00 49.53 H new ATOM 0 HA VAL A 13 16.101 3.533 3.364 1.00 50.07 H new ATOM 0 HB VAL A 13 13.430 3.605 1.912 1.00 49.91 H new ATOM 0 HG11 VAL A 13 13.771 6.041 1.727 1.00 49.73 H new ATOM 0 HG12 VAL A 13 13.594 5.526 3.422 1.00 49.73 H new ATOM 0 HG13 VAL A 13 15.205 5.914 2.773 1.00 49.73 H new ATOM 0 HG21 VAL A 13 14.777 4.528 0.061 1.00 49.73 H new ATOM 0 HG22 VAL A 13 16.247 4.345 1.047 1.00 49.73 H new ATOM 0 HG23 VAL A 13 15.334 2.906 0.536 1.00 49.73 H new ATOM 195 N HIS A 14 13.200 2.770 4.732 1.00 49.53 N ATOM 196 CA HIS A 14 12.466 2.810 5.992 1.00 50.07 C ATOM 197 C HIS A 14 13.369 2.455 7.166 1.00 50.51 C ATOM 198 O HIS A 14 13.351 3.125 8.200 1.00 49.49 O ATOM 199 CB HIS A 14 11.265 1.861 5.950 1.00 49.92 C ATOM 200 CG HIS A 14 10.513 1.785 7.242 1.00 50.22 C ATOM 201 ND1 HIS A 14 10.848 0.902 8.247 1.00 49.30 N ATOM 202 CD2 HIS A 14 9.442 2.480 7.694 1.00 49.95 C ATOM 203 CE1 HIS A 14 10.016 1.059 9.262 1.00 50.25 C ATOM 204 NE2 HIS A 14 9.154 2.009 8.951 1.00 49.64 N ATOM 0 H HIS A 14 12.787 2.163 4.024 1.00 49.53 H new ATOM 0 HA HIS A 14 12.105 3.829 6.131 1.00 50.07 H new ATOM 0 HB2 HIS A 14 10.585 2.185 5.162 1.00 49.92 H new ATOM 0 HB3 HIS A 14 11.611 0.863 5.682 1.00 49.92 H new ATOM 0 HD2 HIS A 14 8.913 3.259 7.165 1.00 49.95 H new ATOM 0 HE1 HIS A 14 10.038 0.504 10.188 1.00 50.25 H new ATOM 0 HE2 HIS A 14 8.396 2.340 9.548 1.00 49.64 H new ATOM 212 N PHE A 15 14.158 1.399 7.002 1.00 49.53 N ATOM 213 CA PHE A 15 15.075 0.957 8.046 1.00 50.07 C ATOM 214 C PHE A 15 16.121 2.022 8.348 1.00 50.51 C ATOM 215 O PHE A 15 16.399 2.321 9.509 1.00 49.49 O ATOM 216 CB PHE A 15 15.757 -0.350 7.640 1.00 49.82 C ATOM 217 CG PHE A 15 14.801 -1.484 7.402 1.00 50.00 C ATOM 218 CD1 PHE A 15 13.521 -1.456 7.936 1.00 49.88 C ATOM 219 CD2 PHE A 15 15.179 -2.582 6.645 1.00 49.88 C ATOM 220 CE1 PHE A 15 12.641 -2.498 7.718 1.00 49.88 C ATOM 221 CE2 PHE A 15 14.302 -3.626 6.424 1.00 49.88 C ATOM 222 CZ PHE A 15 13.031 -3.583 6.962 1.00 49.88 C ATOM 0 H PHE A 15 14.181 0.832 6.154 1.00 49.53 H new ATOM 0 HA PHE A 15 14.492 0.786 8.951 1.00 50.07 H new ATOM 0 HB2 PHE A 15 16.337 -0.180 6.733 1.00 49.82 H new ATOM 0 HB3 PHE A 15 16.462 -0.639 8.420 1.00 49.82 H new ATOM 0 HD1 PHE A 15 13.209 -0.609 8.529 1.00 49.88 H new ATOM 0 HD2 PHE A 15 16.172 -2.622 6.223 1.00 49.88 H new ATOM 0 HE1 PHE A 15 11.647 -2.463 8.140 1.00 49.88 H new ATOM 0 HE2 PHE A 15 14.610 -4.475 5.831 1.00 49.88 H new ATOM 0 HZ PHE A 15 12.343 -4.398 6.791 1.00 49.88 H new ATOM 232 N PHE A 16 16.697 2.594 7.296 1.00 49.53 N ATOM 233 CA PHE A 16 17.663 3.675 7.445 1.00 50.07 C ATOM 234 C PHE A 16 17.084 4.823 8.261 1.00 50.51 C ATOM 235 O PHE A 16 17.704 5.295 9.213 1.00 49.49 O ATOM 236 CB PHE A 16 18.115 4.180 6.073 1.00 49.82 C ATOM 237 CG PHE A 16 19.038 5.364 6.138 1.00 50.00 C ATOM 238 CD1 PHE A 16 20.387 5.197 6.409 1.00 49.88 C ATOM 239 CD2 PHE A 16 18.557 6.648 5.927 1.00 49.88 C ATOM 240 CE1 PHE A 16 21.236 6.287 6.469 1.00 49.88 C ATOM 241 CE2 PHE A 16 19.403 7.738 5.984 1.00 49.88 C ATOM 242 CZ PHE A 16 20.744 7.558 6.256 1.00 49.88 C ATOM 0 H PHE A 16 16.511 2.326 6.330 1.00 49.53 H new ATOM 0 HA PHE A 16 18.527 3.280 7.980 1.00 50.07 H new ATOM 0 HB2 PHE A 16 18.616 3.369 5.544 1.00 49.82 H new ATOM 0 HB3 PHE A 16 17.236 4.448 5.487 1.00 49.82 H new ATOM 0 HD1 PHE A 16 20.779 4.205 6.575 1.00 49.88 H new ATOM 0 HD2 PHE A 16 17.508 6.797 5.716 1.00 49.88 H new ATOM 0 HE1 PHE A 16 22.285 6.143 6.683 1.00 49.88 H new ATOM 0 HE2 PHE A 16 19.015 8.732 5.816 1.00 49.88 H new ATOM 0 HZ PHE A 16 21.406 8.410 6.302 1.00 49.88 H new ATOM 252 N LYS A 17 15.892 5.269 7.882 1.00 49.53 N ATOM 253 CA LYS A 17 15.233 6.375 8.567 1.00 50.07 C ATOM 254 C LYS A 17 14.951 6.030 10.024 1.00 50.51 C ATOM 255 O LYS A 17 15.105 6.868 10.911 1.00 49.49 O ATOM 256 CB LYS A 17 13.932 6.749 7.854 1.00 49.82 C ATOM 257 CG LYS A 17 14.128 7.446 6.514 1.00 49.82 C ATOM 258 CD LYS A 17 12.794 7.816 5.882 1.00 49.82 C ATOM 259 CE LYS A 17 12.990 8.575 4.578 1.00 50.21 C ATOM 260 NZ LYS A 17 11.692 8.955 3.956 1.00 49.70 N1+ ATOM 0 H LYS A 17 15.361 4.881 7.102 1.00 49.53 H new ATOM 0 HA LYS A 17 15.908 7.231 8.543 1.00 50.07 H new ATOM 0 HB2 LYS A 17 13.345 5.844 7.697 1.00 49.82 H new ATOM 0 HB3 LYS A 17 13.348 7.399 8.506 1.00 49.82 H new ATOM 0 HG2 LYS A 17 14.728 8.345 6.654 1.00 49.82 H new ATOM 0 HG3 LYS A 17 14.683 6.794 5.840 1.00 49.82 H new ATOM 0 HD2 LYS A 17 12.215 6.912 5.695 1.00 49.82 H new ATOM 0 HD3 LYS A 17 12.217 8.426 6.577 1.00 49.82 H new ATOM 0 HE2 LYS A 17 13.579 9.473 4.766 1.00 50.21 H new ATOM 0 HE3 LYS A 17 13.560 7.959 3.882 1.00 50.21 H new ATOM 0 HZ1 LYS A 17 11.869 9.470 3.070 1.00 49.70 H new ATOM 0 HZ2 LYS A 17 11.140 8.097 3.753 1.00 49.70 H new ATOM 0 HZ3 LYS A 17 11.159 9.564 4.610 1.00 49.70 H new ATOM 274 N ASN A 18 14.537 4.791 10.263 1.00 49.53 N ATOM 275 CA ASN A 18 14.226 4.334 11.613 1.00 50.07 C ATOM 276 C ASN A 18 15.466 4.347 12.497 1.00 50.51 C ATOM 277 O ASN A 18 15.370 4.507 13.715 1.00 49.49 O ATOM 278 CB ASN A 18 13.605 2.949 11.601 1.00 49.82 C ATOM 279 CG ASN A 18 13.039 2.529 12.930 1.00 50.55 C ATOM 280 OD1 ASN A 18 12.085 3.130 13.438 1.00 49.45 O ATOM 281 ND2 ASN A 18 13.672 1.553 13.530 1.00 49.38 N ATOM 0 H ASN A 18 14.409 4.084 9.539 1.00 49.53 H new ATOM 0 HA ASN A 18 13.497 5.030 12.029 1.00 50.07 H new ATOM 0 HB2 ASN A 18 12.812 2.922 10.854 1.00 49.82 H new ATOM 0 HB3 ASN A 18 14.359 2.225 11.292 1.00 49.82 H new ATOM 0 HD21 ASN A 18 13.384 1.255 14.462 1.00 49.38 H new ATOM 0 HD22 ASN A 18 14.453 1.090 13.066 1.00 49.38 H new ATOM 288 N ILE A 19 16.630 4.178 11.879 1.00 49.53 N ATOM 289 CA ILE A 19 17.893 4.183 12.608 1.00 50.07 C ATOM 290 C ILE A 19 18.332 5.603 12.940 1.00 50.51 C ATOM 291 O ILE A 19 18.712 5.897 14.073 1.00 49.49 O ATOM 292 CB ILE A 19 19.009 3.483 11.810 1.00 49.91 C ATOM 293 CG1 ILE A 19 18.713 1.987 11.679 1.00 49.82 C ATOM 294 CG2 ILE A 19 20.358 3.707 12.475 1.00 49.73 C ATOM 295 CD1 ILE A 19 19.592 1.277 10.675 1.00 49.73 C ATOM 0 H ILE A 19 16.725 4.036 10.873 1.00 49.53 H new ATOM 0 HA ILE A 19 17.723 3.634 13.534 1.00 50.07 H new ATOM 0 HB ILE A 19 19.044 3.915 10.810 1.00 49.91 H new ATOM 0 HG12 ILE A 19 18.836 1.515 12.654 1.00 49.82 H new ATOM 0 HG13 ILE A 19 17.670 1.856 11.391 1.00 49.82 H new ATOM 0 HG21 ILE A 19 21.136 3.206 11.899 1.00 49.73 H new ATOM 0 HG22 ILE A 19 20.570 4.775 12.518 1.00 49.73 H new ATOM 0 HG23 ILE A 19 20.337 3.301 13.486 1.00 49.73 H new ATOM 0 HD11 ILE A 19 19.323 0.221 10.638 1.00 49.73 H new ATOM 0 HD12 ILE A 19 19.452 1.722 9.690 1.00 49.73 H new ATOM 0 HD13 ILE A 19 20.636 1.375 10.972 1.00 49.73 H new ATOM 307 N VAL A 20 18.278 6.482 11.944 1.00 49.53 N ATOM 308 CA VAL A 20 18.891 7.800 12.051 1.00 50.07 C ATOM 309 C VAL A 20 17.909 8.821 12.613 1.00 50.51 C ATOM 310 O VAL A 20 18.297 9.926 12.992 1.00 49.49 O ATOM 311 CB VAL A 20 19.408 8.295 10.688 1.00 49.91 C ATOM 312 CG1 VAL A 20 20.400 7.303 10.101 1.00 49.73 C ATOM 313 CG2 VAL A 20 18.248 8.518 9.727 1.00 49.73 C ATOM 0 H VAL A 20 17.815 6.304 11.053 1.00 49.53 H new ATOM 0 HA VAL A 20 19.735 7.699 12.734 1.00 50.07 H new ATOM 0 HB VAL A 20 19.920 9.246 10.839 1.00 49.91 H new ATOM 0 HG11 VAL A 20 20.755 7.670 9.138 1.00 49.73 H new ATOM 0 HG12 VAL A 20 21.245 7.189 10.779 1.00 49.73 H new ATOM 0 HG13 VAL A 20 19.912 6.338 9.964 1.00 49.73 H new ATOM 0 HG21 VAL A 20 18.632 8.868 8.769 1.00 49.73 H new ATOM 0 HG22 VAL A 20 17.710 7.581 9.582 1.00 49.73 H new ATOM 0 HG23 VAL A 20 17.571 9.265 10.141 1.00 49.73 H new