USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 97 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 6 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 HIS : no HE2:sc= 0.0773 X(o=0.077,f=-0.34) USER MOD Single : A 11 GLN : amide:sc= 0.00453 X(o=0.0045,f=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 HIS : no HD1:sc= -0.135 X(o=-0.14,f=-0.00044) USER MOD ----------------------------------------------------------------- ATOM 83 N ASN A 6 -10.831 -3.881 5.999 1.00 0.00 N ATOM 84 CA ASN A 6 -9.688 -3.409 6.750 1.00 0.00 C ATOM 85 C ASN A 6 -8.423 -4.093 6.306 1.00 0.00 C ATOM 86 O ASN A 6 -7.417 -3.435 6.050 1.00 0.00 O ATOM 87 CB ASN A 6 -9.844 -3.657 8.272 1.00 0.00 C ATOM 88 CG ASN A 6 -11.077 -2.903 8.789 1.00 0.00 C ATOM 89 OD1 ASN A 6 -11.117 -1.668 8.752 1.00 0.00 O ATOM 90 ND2 ASN A 6 -12.099 -3.673 9.275 1.00 0.00 N ATOM 0 HA ASN A 6 -9.631 -2.337 6.559 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -9.948 -4.724 8.469 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -8.951 -3.321 8.800 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -12.947 -3.230 9.630 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -12.013 -4.689 9.282 1.00 0.00 H new ATOM 97 N PHE A 7 -8.467 -5.441 6.185 1.00 0.00 N ATOM 98 CA PHE A 7 -7.359 -6.262 5.748 1.00 0.00 C ATOM 99 C PHE A 7 -7.325 -6.316 4.244 1.00 0.00 C ATOM 100 O PHE A 7 -6.339 -6.761 3.659 1.00 0.00 O ATOM 101 CB PHE A 7 -7.470 -7.714 6.271 1.00 0.00 C ATOM 102 CG PHE A 7 -7.475 -7.701 7.777 1.00 0.00 C ATOM 103 CD1 PHE A 7 -6.296 -7.419 8.489 1.00 0.00 C ATOM 104 CD2 PHE A 7 -8.662 -7.942 8.495 1.00 0.00 C ATOM 105 CE1 PHE A 7 -6.301 -7.376 9.888 1.00 0.00 C ATOM 106 CE2 PHE A 7 -8.669 -7.898 9.894 1.00 0.00 C ATOM 107 CZ PHE A 7 -7.488 -7.616 10.592 1.00 0.00 C ATOM 0 H PHE A 7 -9.305 -5.982 6.399 1.00 0.00 H new ATOM 0 HA PHE A 7 -6.452 -5.809 6.148 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -8.382 -8.179 5.897 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -6.635 -8.310 5.904 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -5.378 -7.234 7.951 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -9.575 -8.163 7.962 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -5.390 -7.158 10.425 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -9.585 -8.082 10.435 1.00 0.00 H new ATOM 0 HZ PHE A 7 -7.492 -7.584 11.672 1.00 0.00 H new ATOM 117 N GLY A 8 -8.405 -5.822 3.591 1.00 0.00 N ATOM 118 CA GLY A 8 -8.548 -5.751 2.159 1.00 0.00 C ATOM 119 C GLY A 8 -7.658 -4.700 1.559 1.00 0.00 C ATOM 120 O GLY A 8 -7.325 -4.778 0.379 1.00 0.00 O ATOM 0 H GLY A 8 -9.217 -5.455 4.087 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -8.310 -6.721 1.722 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -9.586 -5.534 1.908 1.00 0.00 H new ATOM 124 N HIS A 9 -7.242 -3.688 2.359 1.00 0.00 N ATOM 125 CA HIS A 9 -6.387 -2.614 1.909 1.00 0.00 C ATOM 126 C HIS A 9 -4.988 -3.103 1.666 1.00 0.00 C ATOM 127 O HIS A 9 -4.354 -2.711 0.693 1.00 0.00 O ATOM 128 CB HIS A 9 -6.295 -1.450 2.922 1.00 0.00 C ATOM 129 CG HIS A 9 -7.617 -0.786 3.183 1.00 0.00 C ATOM 130 ND1 HIS A 9 -8.351 -0.928 4.340 1.00 0.00 N ATOM 131 CD2 HIS A 9 -8.339 0.049 2.389 1.00 0.00 C ATOM 132 CE1 HIS A 9 -9.474 -0.182 4.186 1.00 0.00 C ATOM 133 NE2 HIS A 9 -9.511 0.430 3.018 1.00 0.00 N ATOM 0 H HIS A 9 -7.505 -3.613 3.342 1.00 0.00 H new ATOM 0 HA HIS A 9 -6.844 -2.252 0.988 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -5.893 -1.827 3.863 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -5.590 -0.707 2.549 1.00 0.00 H new ATOM 0 HD1 HIS A 9 -8.099 -1.486 5.155 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -8.039 0.371 1.403 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -10.249 -0.099 4.934 1.00 0.00 H new ATOM 141 N ILE A 10 -4.488 -3.977 2.562 1.00 0.00 N ATOM 142 CA ILE A 10 -3.107 -4.405 2.620 1.00 0.00 C ATOM 143 C ILE A 10 -2.814 -5.398 1.524 1.00 0.00 C ATOM 144 O ILE A 10 -1.734 -5.394 0.934 1.00 0.00 O ATOM 145 CB ILE A 10 -2.739 -4.976 3.993 1.00 0.00 C ATOM 146 CG1 ILE A 10 -2.886 -3.889 5.089 1.00 0.00 C ATOM 147 CG2 ILE A 10 -1.291 -5.523 3.996 1.00 0.00 C ATOM 148 CD1 ILE A 10 -4.237 -3.890 5.809 1.00 0.00 C ATOM 0 H ILE A 10 -5.067 -4.409 3.282 1.00 0.00 H new ATOM 0 HA ILE A 10 -2.484 -3.524 2.465 1.00 0.00 H new ATOM 0 HB ILE A 10 -3.423 -5.797 4.207 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -2.096 -4.026 5.827 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.732 -2.910 4.635 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.055 -5.922 4.982 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.200 -6.315 3.252 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.597 -4.717 3.755 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -4.251 -3.098 6.558 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -5.035 -3.720 5.086 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -4.389 -4.853 6.297 1.00 0.00 H new ATOM 160 N GLN A 11 -3.792 -6.270 1.210 1.00 0.00 N ATOM 161 CA GLN A 11 -3.622 -7.322 0.233 1.00 0.00 C ATOM 162 C GLN A 11 -3.795 -6.824 -1.186 1.00 0.00 C ATOM 163 O GLN A 11 -3.599 -7.591 -2.125 1.00 0.00 O ATOM 164 CB GLN A 11 -4.585 -8.507 0.486 1.00 0.00 C ATOM 165 CG GLN A 11 -6.076 -8.155 0.348 1.00 0.00 C ATOM 166 CD GLN A 11 -6.942 -9.350 0.764 1.00 0.00 C ATOM 167 OE1 GLN A 11 -7.481 -10.063 -0.090 1.00 0.00 O ATOM 168 NE2 GLN A 11 -7.073 -9.558 2.111 1.00 0.00 N ATOM 0 H GLN A 11 -4.718 -6.250 1.637 1.00 0.00 H new ATOM 0 HA GLN A 11 -2.596 -7.672 0.351 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -4.347 -9.308 -0.214 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -4.407 -8.896 1.489 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -6.312 -7.291 0.969 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -6.298 -7.877 -0.682 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -6.605 -8.937 2.771 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -7.639 -10.334 2.455 1.00 0.00 H new ATOM 177 N VAL A 12 -4.154 -5.527 -1.370 1.00 0.00 N ATOM 178 CA VAL A 12 -4.361 -4.911 -2.663 1.00 0.00 C ATOM 179 C VAL A 12 -3.271 -3.890 -2.887 1.00 0.00 C ATOM 180 O VAL A 12 -2.918 -3.599 -4.027 1.00 0.00 O ATOM 181 CB VAL A 12 -5.755 -4.295 -2.777 1.00 0.00 C ATOM 182 CG1 VAL A 12 -5.940 -3.473 -4.072 1.00 0.00 C ATOM 183 CG2 VAL A 12 -6.775 -5.453 -2.739 1.00 0.00 C ATOM 0 H VAL A 12 -4.305 -4.885 -0.592 1.00 0.00 H new ATOM 0 HA VAL A 12 -4.306 -5.671 -3.443 1.00 0.00 H new ATOM 0 HB VAL A 12 -5.902 -3.600 -1.950 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -6.948 -3.059 -4.099 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -5.214 -2.661 -4.094 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -5.789 -4.118 -4.937 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -7.785 -5.051 -2.818 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -6.588 -6.130 -3.572 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -6.674 -5.997 -1.800 1.00 0.00 H new ATOM 193 N LYS A 13 -2.690 -3.328 -1.802 1.00 0.00 N ATOM 194 CA LYS A 13 -1.730 -2.242 -1.885 1.00 0.00 C ATOM 195 C LYS A 13 -0.371 -2.666 -2.254 1.00 0.00 C ATOM 196 O LYS A 13 0.435 -1.881 -2.742 1.00 0.00 O ATOM 197 CB LYS A 13 -1.665 -1.384 -0.611 1.00 0.00 C ATOM 198 CG LYS A 13 -0.997 -1.999 0.627 1.00 0.00 C ATOM 199 CD LYS A 13 0.482 -1.615 0.729 1.00 0.00 C ATOM 200 CE LYS A 13 1.263 -2.399 1.789 1.00 0.00 C ATOM 201 NZ LYS A 13 0.724 -2.149 3.145 1.00 0.00 N ATOM 0 H LYS A 13 -2.886 -3.628 -0.847 1.00 0.00 H new ATOM 0 HA LYS A 13 -2.121 -1.630 -2.698 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -1.138 -0.461 -0.854 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -2.684 -1.107 -0.340 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -1.521 -1.668 1.524 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -1.088 -3.084 0.587 1.00 0.00 H new ATOM 0 HD2 LYS A 13 0.954 -1.769 -0.242 1.00 0.00 H new ATOM 0 HD3 LYS A 13 0.555 -0.551 0.953 1.00 0.00 H new ATOM 0 HE2 LYS A 13 1.214 -3.465 1.566 1.00 0.00 H new ATOM 0 HE3 LYS A 13 2.315 -2.114 1.755 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 1.272 -2.693 3.842 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 0.793 -1.135 3.365 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -0.273 -2.444 3.182 1.00 0.00 H new ATOM 215 N VAL A 14 -0.111 -3.952 -2.040 1.00 0.00 N ATOM 216 CA VAL A 14 1.093 -4.623 -2.430 1.00 0.00 C ATOM 217 C VAL A 14 1.225 -4.646 -3.927 1.00 0.00 C ATOM 218 O VAL A 14 2.307 -4.511 -4.497 1.00 0.00 O ATOM 219 CB VAL A 14 1.059 -6.037 -1.876 1.00 0.00 C ATOM 220 CG1 VAL A 14 -0.142 -6.897 -2.341 1.00 0.00 C ATOM 221 CG2 VAL A 14 2.399 -6.731 -2.150 1.00 0.00 C ATOM 0 H VAL A 14 -0.772 -4.569 -1.568 1.00 0.00 H new ATOM 0 HA VAL A 14 1.956 -4.091 -2.030 1.00 0.00 H new ATOM 0 HB VAL A 14 0.905 -5.939 -0.801 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -0.076 -7.888 -1.892 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -1.072 -6.420 -2.032 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -0.125 -6.989 -3.427 1.00 0.00 H new ATOM 0 HG21 VAL A 14 2.372 -7.745 -1.751 1.00 0.00 H new ATOM 0 HG22 VAL A 14 2.576 -6.768 -3.225 1.00 0.00 H new ATOM 0 HG23 VAL A 14 3.203 -6.174 -1.669 1.00 0.00 H new ATOM 231 N PHE A 15 0.050 -4.784 -4.551 1.00 0.00 N ATOM 232 CA PHE A 15 -0.148 -4.895 -5.983 1.00 0.00 C ATOM 233 C PHE A 15 -0.163 -3.527 -6.606 1.00 0.00 C ATOM 234 O PHE A 15 0.164 -3.381 -7.783 1.00 0.00 O ATOM 235 CB PHE A 15 -1.459 -5.613 -6.398 1.00 0.00 C ATOM 236 CG PHE A 15 -1.399 -7.079 -6.065 1.00 0.00 C ATOM 237 CD1 PHE A 15 -0.470 -7.918 -6.706 1.00 0.00 C ATOM 238 CD2 PHE A 15 -2.290 -7.643 -5.137 1.00 0.00 C ATOM 239 CE1 PHE A 15 -0.411 -9.284 -6.403 1.00 0.00 C ATOM 240 CE2 PHE A 15 -2.237 -9.010 -4.833 1.00 0.00 C ATOM 241 CZ PHE A 15 -1.293 -9.830 -5.463 1.00 0.00 C ATOM 0 H PHE A 15 -0.829 -4.822 -4.035 1.00 0.00 H new ATOM 0 HA PHE A 15 0.685 -5.502 -6.337 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -2.306 -5.155 -5.888 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -1.625 -5.486 -7.468 1.00 0.00 H new ATOM 0 HD1 PHE A 15 0.205 -7.504 -7.440 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -3.024 -7.016 -4.652 1.00 0.00 H new ATOM 0 HE1 PHE A 15 0.314 -9.916 -6.894 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -2.924 -9.431 -4.113 1.00 0.00 H new ATOM 0 HZ PHE A 15 -1.245 -10.882 -5.224 1.00 0.00 H new ATOM 251 N ASN A 16 -0.514 -2.484 -5.813 1.00 0.00 N ATOM 252 CA ASN A 16 -0.468 -1.101 -6.224 1.00 0.00 C ATOM 253 C ASN A 16 0.984 -0.690 -6.299 1.00 0.00 C ATOM 254 O ASN A 16 1.406 -0.051 -7.261 1.00 0.00 O ATOM 255 CB ASN A 16 -1.244 -0.187 -5.233 1.00 0.00 C ATOM 256 CG ASN A 16 -1.402 1.247 -5.762 1.00 0.00 C ATOM 257 OD1 ASN A 16 -0.810 2.186 -5.216 1.00 0.00 O ATOM 258 ND2 ASN A 16 -2.224 1.401 -6.843 1.00 0.00 N ATOM 0 H ASN A 16 -0.840 -2.607 -4.855 1.00 0.00 H new ATOM 0 HA ASN A 16 -0.948 -0.991 -7.197 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -2.230 -0.613 -5.045 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.720 -0.164 -4.278 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -2.375 2.328 -7.241 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -2.686 0.589 -7.252 1.00 0.00 H new ATOM 265 N HIS A 17 1.784 -1.099 -5.281 1.00 0.00 N ATOM 266 CA HIS A 17 3.185 -0.890 -5.167 1.00 0.00 C ATOM 267 C HIS A 17 3.932 -1.869 -6.043 1.00 0.00 C ATOM 268 O HIS A 17 3.340 -2.585 -6.851 1.00 0.00 O ATOM 269 CB HIS A 17 3.681 -1.029 -3.707 1.00 0.00 C ATOM 270 CG HIS A 17 2.973 -0.126 -2.732 1.00 0.00 C ATOM 271 ND1 HIS A 17 3.126 -0.223 -1.365 1.00 0.00 N ATOM 272 CD2 HIS A 17 2.122 0.921 -2.933 1.00 0.00 C ATOM 273 CE1 HIS A 17 2.363 0.754 -0.814 1.00 0.00 C ATOM 274 NE2 HIS A 17 1.734 1.472 -1.724 1.00 0.00 N ATOM 0 H HIS A 17 1.408 -1.614 -4.485 1.00 0.00 H new ATOM 0 HA HIS A 17 3.383 0.131 -5.494 1.00 0.00 H new ATOM 0 HB2 HIS A 17 3.553 -2.063 -3.387 1.00 0.00 H new ATOM 0 HB3 HIS A 17 4.749 -0.815 -3.675 1.00 0.00 H new ATOM 0 HD2 HIS A 17 1.796 1.271 -3.901 1.00 0.00 H new ATOM 0 HE1 HIS A 17 2.280 0.924 0.249 1.00 0.00 H new ATOM 0 HE2 HIS A 17 1.102 2.258 -1.571 1.00 0.00 H new