USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 94 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 Set 1.1: A 14 LYS NZ :NH3+ -125:sc= -0.0484 (180deg=-1.21) USER MOD Set 1.2: A 18 HIS : no HD1:sc= -0.0136 X(o=-0.062,f=-0.47) USER MOD Single : A 10 HIS : no HD1:sc= -0.0844 X(o=-0.084,f=-0.08) USER MOD Single : A 12 GLN : amide:sc= 0 K(o=0,f=-0.51) USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 101 N PHE A 8 -7.188 3.264 -0.554 1.00 0.00 N ATOM 102 CA PHE A 8 -6.683 2.978 0.766 1.00 0.00 C ATOM 103 C PHE A 8 -5.993 1.639 0.777 1.00 0.00 C ATOM 104 O PHE A 8 -5.384 1.264 1.777 1.00 0.00 O ATOM 105 CB PHE A 8 -7.812 2.938 1.825 1.00 0.00 C ATOM 106 CG PHE A 8 -8.496 4.279 1.889 1.00 0.00 C ATOM 107 CD1 PHE A 8 -7.842 5.382 2.467 1.00 0.00 C ATOM 108 CD2 PHE A 8 -9.790 4.454 1.365 1.00 0.00 C ATOM 109 CE1 PHE A 8 -8.469 6.633 2.522 1.00 0.00 C ATOM 110 CE2 PHE A 8 -10.418 5.704 1.418 1.00 0.00 C ATOM 111 CZ PHE A 8 -9.758 6.795 1.998 1.00 0.00 C ATOM 0 HA PHE A 8 -5.988 3.779 1.017 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -8.534 2.162 1.571 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -7.399 2.682 2.801 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -6.848 5.263 2.872 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -10.304 3.616 0.918 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -7.958 7.473 2.969 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -11.411 5.827 1.012 1.00 0.00 H new ATOM 0 HZ PHE A 8 -10.242 7.759 2.041 1.00 0.00 H new ATOM 121 N GLY A 9 -6.058 0.894 -0.352 1.00 0.00 N ATOM 122 CA GLY A 9 -5.399 -0.377 -0.514 1.00 0.00 C ATOM 123 C GLY A 9 -4.029 -0.158 -1.083 1.00 0.00 C ATOM 124 O GLY A 9 -3.072 -0.810 -0.669 1.00 0.00 O ATOM 0 H GLY A 9 -6.584 1.184 -1.176 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -5.329 -0.888 0.446 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -5.981 -1.019 -1.175 1.00 0.00 H new ATOM 128 N HIS A 10 -3.912 0.769 -2.065 1.00 0.00 N ATOM 129 CA HIS A 10 -2.690 1.002 -2.800 1.00 0.00 C ATOM 130 C HIS A 10 -1.772 1.944 -2.064 1.00 0.00 C ATOM 131 O HIS A 10 -0.584 2.004 -2.372 1.00 0.00 O ATOM 132 CB HIS A 10 -2.955 1.579 -4.212 1.00 0.00 C ATOM 133 CG HIS A 10 -1.719 1.706 -5.063 1.00 0.00 C ATOM 134 ND1 HIS A 10 -0.901 0.651 -5.411 1.00 0.00 N ATOM 135 CD2 HIS A 10 -1.132 2.817 -5.586 1.00 0.00 C ATOM 136 CE1 HIS A 10 0.130 1.174 -6.121 1.00 0.00 C ATOM 137 NE2 HIS A 10 0.034 2.483 -6.252 1.00 0.00 N ATOM 0 H HIS A 10 -4.683 1.370 -2.356 1.00 0.00 H new ATOM 0 HA HIS A 10 -2.214 0.026 -2.899 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -3.673 0.940 -4.726 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -3.417 2.561 -4.111 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -1.522 3.820 -5.494 1.00 0.00 H new ATOM 0 HE1 HIS A 10 0.937 0.586 -6.532 1.00 0.00 H new ATOM 0 HE2 HIS A 10 0.676 3.110 -6.737 1.00 0.00 H new ATOM 145 N ILE A 11 -2.282 2.694 -1.055 1.00 0.00 N ATOM 146 CA ILE A 11 -1.486 3.626 -0.282 1.00 0.00 C ATOM 147 C ILE A 11 -0.567 2.876 0.663 1.00 0.00 C ATOM 148 O ILE A 11 0.483 3.382 1.054 1.00 0.00 O ATOM 149 CB ILE A 11 -2.345 4.654 0.453 1.00 0.00 C ATOM 150 CG1 ILE A 11 -1.512 5.884 0.893 1.00 0.00 C ATOM 151 CG2 ILE A 11 -3.128 4.002 1.615 1.00 0.00 C ATOM 152 CD1 ILE A 11 -2.363 7.049 1.407 1.00 0.00 C ATOM 0 H ILE A 11 -3.260 2.655 -0.770 1.00 0.00 H new ATOM 0 HA ILE A 11 -0.869 4.194 -0.979 1.00 0.00 H new ATOM 0 HB ILE A 11 -3.091 5.032 -0.245 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -0.817 5.580 1.675 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -0.913 6.227 0.050 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -3.730 4.759 2.118 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -3.780 3.222 1.222 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -2.427 3.564 2.326 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -1.713 7.874 1.697 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -3.040 7.380 0.620 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -2.942 6.723 2.271 1.00 0.00 H new ATOM 164 N GLN A 12 -0.938 1.616 1.002 1.00 0.00 N ATOM 165 CA GLN A 12 -0.181 0.718 1.844 1.00 0.00 C ATOM 166 C GLN A 12 0.995 0.160 1.085 1.00 0.00 C ATOM 167 O GLN A 12 2.039 -0.120 1.671 1.00 0.00 O ATOM 168 CB GLN A 12 -1.041 -0.473 2.320 1.00 0.00 C ATOM 169 CG GLN A 12 -2.290 -0.031 3.102 1.00 0.00 C ATOM 170 CD GLN A 12 -3.115 -1.259 3.504 1.00 0.00 C ATOM 171 OE1 GLN A 12 -4.178 -1.517 2.927 1.00 0.00 O ATOM 172 NE2 GLN A 12 -2.606 -2.022 4.517 1.00 0.00 N ATOM 0 H GLN A 12 -1.810 1.202 0.672 1.00 0.00 H new ATOM 0 HA GLN A 12 0.152 1.295 2.707 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -1.348 -1.062 1.456 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -0.435 -1.124 2.950 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -1.995 0.527 3.991 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -2.894 0.640 2.491 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -1.724 -1.762 4.958 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -3.108 -2.852 4.832 1.00 0.00 H new ATOM 181 N VAL A 13 0.842 0.007 -0.254 1.00 0.00 N ATOM 182 CA VAL A 13 1.855 -0.501 -1.155 1.00 0.00 C ATOM 183 C VAL A 13 2.918 0.545 -1.351 1.00 0.00 C ATOM 184 O VAL A 13 4.094 0.231 -1.514 1.00 0.00 O ATOM 185 CB VAL A 13 1.274 -0.917 -2.506 1.00 0.00 C ATOM 186 CG1 VAL A 13 2.359 -1.548 -3.409 1.00 0.00 C ATOM 187 CG2 VAL A 13 0.114 -1.908 -2.266 1.00 0.00 C ATOM 0 H VAL A 13 -0.026 0.248 -0.732 1.00 0.00 H new ATOM 0 HA VAL A 13 2.286 -1.394 -0.703 1.00 0.00 H new ATOM 0 HB VAL A 13 0.898 -0.034 -3.023 1.00 0.00 H new ATOM 0 HG11 VAL A 13 1.917 -1.834 -4.363 1.00 0.00 H new ATOM 0 HG12 VAL A 13 3.156 -0.824 -3.581 1.00 0.00 H new ATOM 0 HG13 VAL A 13 2.771 -2.431 -2.920 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -0.309 -2.212 -3.224 1.00 0.00 H new ATOM 0 HG22 VAL A 13 0.488 -2.786 -1.739 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -0.658 -1.426 -1.665 1.00 0.00 H new ATOM 197 N LYS A 14 2.502 1.827 -1.291 1.00 0.00 N ATOM 198 CA LYS A 14 3.341 2.988 -1.479 1.00 0.00 C ATOM 199 C LYS A 14 4.168 3.306 -0.255 1.00 0.00 C ATOM 200 O LYS A 14 4.960 4.243 -0.281 1.00 0.00 O ATOM 201 CB LYS A 14 2.519 4.246 -1.847 1.00 0.00 C ATOM 202 CG LYS A 14 1.912 4.173 -3.258 1.00 0.00 C ATOM 203 CD LYS A 14 0.935 5.311 -3.608 1.00 0.00 C ATOM 204 CE LYS A 14 1.579 6.668 -3.952 1.00 0.00 C ATOM 205 NZ LYS A 14 2.110 7.369 -2.760 1.00 0.00 N ATOM 0 H LYS A 14 1.530 2.072 -1.102 1.00 0.00 H new ATOM 0 HA LYS A 14 4.005 2.730 -2.304 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.718 4.376 -1.119 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.159 5.125 -1.778 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.723 4.174 -3.986 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.390 3.222 -3.364 1.00 0.00 H new ATOM 0 HD2 LYS A 14 0.327 4.994 -4.455 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.258 5.455 -2.766 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.388 6.511 -4.666 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.840 7.302 -4.442 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.696 8.321 -2.704 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.863 6.833 -1.904 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.144 7.446 -2.835 1.00 0.00 H new ATOM 219 N VAL A 15 4.042 2.521 0.841 1.00 0.00 N ATOM 220 CA VAL A 15 4.895 2.648 2.003 1.00 0.00 C ATOM 221 C VAL A 15 6.152 1.871 1.718 1.00 0.00 C ATOM 222 O VAL A 15 7.258 2.343 1.975 1.00 0.00 O ATOM 223 CB VAL A 15 4.245 2.115 3.279 1.00 0.00 C ATOM 224 CG1 VAL A 15 5.188 2.298 4.490 1.00 0.00 C ATOM 225 CG2 VAL A 15 2.911 2.855 3.504 1.00 0.00 C ATOM 0 H VAL A 15 3.339 1.787 0.925 1.00 0.00 H new ATOM 0 HA VAL A 15 5.094 3.705 2.178 1.00 0.00 H new ATOM 0 HB VAL A 15 4.053 1.047 3.173 1.00 0.00 H new ATOM 0 HG11 VAL A 15 4.706 1.912 5.388 1.00 0.00 H new ATOM 0 HG12 VAL A 15 6.116 1.754 4.314 1.00 0.00 H new ATOM 0 HG13 VAL A 15 5.408 3.357 4.623 1.00 0.00 H new ATOM 0 HG21 VAL A 15 2.437 2.483 4.412 1.00 0.00 H new ATOM 0 HG22 VAL A 15 3.100 3.924 3.605 1.00 0.00 H new ATOM 0 HG23 VAL A 15 2.251 2.682 2.654 1.00 0.00 H new ATOM 235 N PHE A 16 5.989 0.656 1.150 1.00 0.00 N ATOM 236 CA PHE A 16 7.065 -0.259 0.854 1.00 0.00 C ATOM 237 C PHE A 16 7.797 0.175 -0.387 1.00 0.00 C ATOM 238 O PHE A 16 8.996 -0.063 -0.516 1.00 0.00 O ATOM 239 CB PHE A 16 6.552 -1.701 0.607 1.00 0.00 C ATOM 240 CG PHE A 16 5.749 -2.177 1.790 1.00 0.00 C ATOM 241 CD1 PHE A 16 6.355 -2.350 3.047 1.00 0.00 C ATOM 242 CD2 PHE A 16 4.373 -2.437 1.659 1.00 0.00 C ATOM 243 CE1 PHE A 16 5.600 -2.764 4.151 1.00 0.00 C ATOM 244 CE2 PHE A 16 3.616 -2.852 2.761 1.00 0.00 C ATOM 245 CZ PHE A 16 4.230 -3.014 4.009 1.00 0.00 C ATOM 0 H PHE A 16 5.073 0.294 0.885 1.00 0.00 H new ATOM 0 HA PHE A 16 7.723 -0.250 1.723 1.00 0.00 H new ATOM 0 HB2 PHE A 16 5.938 -1.727 -0.293 1.00 0.00 H new ATOM 0 HB3 PHE A 16 7.395 -2.371 0.437 1.00 0.00 H new ATOM 0 HD1 PHE A 16 7.412 -2.162 3.162 1.00 0.00 H new ATOM 0 HD2 PHE A 16 3.895 -2.315 0.698 1.00 0.00 H new ATOM 0 HE1 PHE A 16 6.075 -2.891 5.113 1.00 0.00 H new ATOM 0 HE2 PHE A 16 2.560 -3.047 2.649 1.00 0.00 H new ATOM 0 HZ PHE A 16 3.647 -3.331 4.861 1.00 0.00 H new ATOM 255 N ASN A 17 7.076 0.827 -1.330 1.00 0.00 N ATOM 256 CA ASN A 17 7.585 1.222 -2.621 1.00 0.00 C ATOM 257 C ASN A 17 8.422 2.468 -2.490 1.00 0.00 C ATOM 258 O ASN A 17 9.483 2.562 -3.104 1.00 0.00 O ATOM 259 CB ASN A 17 6.422 1.482 -3.620 1.00 0.00 C ATOM 260 CG ASN A 17 6.920 1.632 -5.066 1.00 0.00 C ATOM 261 OD1 ASN A 17 6.989 2.748 -5.595 1.00 0.00 O ATOM 262 ND2 ASN A 17 7.266 0.472 -5.701 1.00 0.00 N ATOM 0 H ASN A 17 6.101 1.090 -1.188 1.00 0.00 H new ATOM 0 HA ASN A 17 8.201 0.408 -3.004 1.00 0.00 H new ATOM 0 HB2 ASN A 17 5.709 0.659 -3.567 1.00 0.00 H new ATOM 0 HB3 ASN A 17 5.888 2.386 -3.326 1.00 0.00 H new ATOM 0 HD21 ASN A 17 7.603 0.498 -6.664 1.00 0.00 H new ATOM 0 HD22 ASN A 17 7.188 -0.420 -5.212 1.00 0.00 H new ATOM 269 N HIS A 18 7.958 3.452 -1.680 1.00 0.00 N ATOM 270 CA HIS A 18 8.629 4.728 -1.535 1.00 0.00 C ATOM 271 C HIS A 18 9.693 4.621 -0.472 1.00 0.00 C ATOM 272 O HIS A 18 10.555 5.493 -0.364 1.00 0.00 O ATOM 273 CB HIS A 18 7.665 5.881 -1.166 1.00 0.00 C ATOM 274 CG HIS A 18 6.717 6.263 -2.281 1.00 0.00 C ATOM 275 ND1 HIS A 18 5.901 5.391 -2.973 1.00 0.00 N ATOM 276 CD2 HIS A 18 6.466 7.493 -2.810 1.00 0.00 C ATOM 277 CE1 HIS A 18 5.208 6.129 -3.873 1.00 0.00 C ATOM 278 NE2 HIS A 18 5.513 7.410 -3.810 1.00 0.00 N ATOM 0 H HIS A 18 7.110 3.365 -1.119 1.00 0.00 H new ATOM 0 HA HIS A 18 9.066 4.966 -2.505 1.00 0.00 H new ATOM 0 HB2 HIS A 18 7.084 5.590 -0.291 1.00 0.00 H new ATOM 0 HB3 HIS A 18 8.251 6.756 -0.884 1.00 0.00 H new ATOM 0 HD2 HIS A 18 6.945 8.407 -2.493 1.00 0.00 H new ATOM 0 HE1 HIS A 18 4.488 5.715 -4.563 1.00 0.00 H new ATOM 0 HE2 HIS A 18 5.132 8.170 -4.373 1.00 0.00 H new ATOM 286 N GLY A 19 9.672 3.520 0.316 1.00 0.00 N ATOM 287 CA GLY A 19 10.672 3.217 1.308 1.00 0.00 C ATOM 288 C GLY A 19 11.828 2.499 0.674 1.00 0.00 C ATOM 289 O GLY A 19 12.948 2.558 1.180 1.00 0.00 O ATOM 0 H GLY A 19 8.935 2.818 0.261 1.00 0.00 H new ATOM 0 HA2 GLY A 19 11.019 4.137 1.778 1.00 0.00 H new ATOM 0 HA3 GLY A 19 10.239 2.600 2.096 1.00 0.00 H new