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=-0.0038) USER MOD Single : A 9 HIS : no HD1:sc= -0.0157 X(o=-0.016,f=-0.39) USER MOD Single : A 11 GLN : amide:sc= -0.165 K(o=-0.17,f=-1) USER MOD Single : A 13 LYS NZ :NH3+ 145:sc= -0.0173 (180deg=-1.16) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 83 N ASN A 6 -9.985 -4.154 6.838 1.00 0.00 N ATOM 84 CA ASN A 6 -8.865 -3.242 6.764 1.00 0.00 C ATOM 85 C ASN A 6 -7.661 -3.948 6.197 1.00 0.00 C ATOM 86 O ASN A 6 -6.843 -3.334 5.515 1.00 0.00 O ATOM 87 CB ASN A 6 -8.470 -2.685 8.152 1.00 0.00 C ATOM 88 CG ASN A 6 -9.641 -1.874 8.722 1.00 0.00 C ATOM 89 OD1 ASN A 6 -10.040 -0.858 8.140 1.00 0.00 O ATOM 90 ND2 ASN A 6 -10.196 -2.341 9.882 1.00 0.00 N ATOM 0 HA ASN A 6 -9.178 -2.416 6.125 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -8.216 -3.503 8.826 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -7.584 -2.056 8.066 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -10.979 -1.845 10.309 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -9.827 -3.185 10.320 1.00 0.00 H new ATOM 97 N PHE A 7 -7.554 -5.275 6.453 1.00 0.00 N ATOM 98 CA PHE A 7 -6.535 -6.139 5.905 1.00 0.00 C ATOM 99 C PHE A 7 -6.919 -6.512 4.490 1.00 0.00 C ATOM 100 O PHE A 7 -6.061 -6.835 3.671 1.00 0.00 O ATOM 101 CB PHE A 7 -6.374 -7.423 6.765 1.00 0.00 C ATOM 102 CG PHE A 7 -5.156 -8.218 6.365 1.00 0.00 C ATOM 103 CD1 PHE A 7 -3.868 -7.754 6.686 1.00 0.00 C ATOM 104 CD2 PHE A 7 -5.286 -9.416 5.639 1.00 0.00 C ATOM 105 CE1 PHE A 7 -2.733 -8.468 6.285 1.00 0.00 C ATOM 106 CE2 PHE A 7 -4.151 -10.131 5.235 1.00 0.00 C ATOM 107 CZ PHE A 7 -2.874 -9.657 5.558 1.00 0.00 C ATOM 0 H PHE A 7 -8.204 -5.766 7.067 1.00 0.00 H new ATOM 0 HA PHE A 7 -5.582 -5.610 5.908 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -6.299 -7.148 7.817 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -7.264 -8.044 6.660 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -3.754 -6.838 7.247 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -6.269 -9.788 5.391 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -1.748 -8.102 6.536 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -4.261 -11.048 4.675 1.00 0.00 H new ATOM 0 HZ PHE A 7 -1.998 -10.207 5.247 1.00 0.00 H new ATOM 117 N GLY A 8 -8.234 -6.438 4.170 1.00 0.00 N ATOM 118 CA GLY A 8 -8.769 -6.697 2.854 1.00 0.00 C ATOM 119 C GLY A 8 -8.547 -5.531 1.929 1.00 0.00 C ATOM 120 O GLY A 8 -8.685 -5.668 0.716 1.00 0.00 O ATOM 0 H GLY A 8 -8.951 -6.189 4.851 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -8.298 -7.588 2.438 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -9.836 -6.906 2.929 1.00 0.00 H new ATOM 124 N HIS A 9 -8.186 -4.353 2.491 1.00 0.00 N ATOM 125 CA HIS A 9 -7.824 -3.174 1.743 1.00 0.00 C ATOM 126 C HIS A 9 -6.345 -3.207 1.485 1.00 0.00 C ATOM 127 O HIS A 9 -5.888 -2.774 0.431 1.00 0.00 O ATOM 128 CB HIS A 9 -8.133 -1.867 2.511 1.00 0.00 C ATOM 129 CG HIS A 9 -9.600 -1.676 2.782 1.00 0.00 C ATOM 130 ND1 HIS A 9 -10.113 -1.157 3.951 1.00 0.00 N ATOM 131 CD2 HIS A 9 -10.672 -1.886 1.970 1.00 0.00 C ATOM 132 CE1 HIS A 9 -11.459 -1.095 3.794 1.00 0.00 C ATOM 133 NE2 HIS A 9 -11.845 -1.525 2.609 1.00 0.00 N ATOM 0 H HIS A 9 -8.144 -4.216 3.501 1.00 0.00 H new ATOM 0 HA HIS A 9 -8.407 -3.180 0.822 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -7.592 -1.872 3.457 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -7.762 -1.018 1.936 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -10.615 -2.280 0.966 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -12.137 -0.734 4.553 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -12.796 -1.579 2.245 1.00 0.00 H new ATOM 141 N ILE A 10 -5.575 -3.731 2.467 1.00 0.00 N ATOM 142 CA ILE A 10 -4.128 -3.713 2.512 1.00 0.00 C ATOM 143 C ILE A 10 -3.528 -4.666 1.516 1.00 0.00 C ATOM 144 O ILE A 10 -2.447 -4.418 0.984 1.00 0.00 O ATOM 145 CB ILE A 10 -3.622 -3.938 3.934 1.00 0.00 C ATOM 146 CG1 ILE A 10 -2.789 -2.702 4.339 1.00 0.00 C ATOM 147 CG2 ILE A 10 -2.876 -5.276 4.170 1.00 0.00 C ATOM 148 CD1 ILE A 10 -2.547 -2.606 5.840 1.00 0.00 C ATOM 0 H ILE A 10 -5.983 -4.195 3.279 1.00 0.00 H new ATOM 0 HA ILE A 10 -3.792 -2.720 2.214 1.00 0.00 H new ATOM 0 HB ILE A 10 -4.489 -4.044 4.585 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -1.829 -2.735 3.824 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -3.301 -1.801 4.002 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -2.558 -5.337 5.211 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -3.542 -6.109 3.945 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -2.002 -5.325 3.521 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -1.956 -1.716 6.057 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -3.503 -2.542 6.359 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -2.008 -3.491 6.179 1.00 0.00 H new ATOM 160 N GLN A 11 -4.249 -5.777 1.236 1.00 0.00 N ATOM 161 CA GLN A 11 -3.809 -6.826 0.344 1.00 0.00 C ATOM 162 C GLN A 11 -3.987 -6.444 -1.108 1.00 0.00 C ATOM 163 O GLN A 11 -3.528 -7.160 -1.997 1.00 0.00 O ATOM 164 CB GLN A 11 -4.474 -8.192 0.657 1.00 0.00 C ATOM 165 CG GLN A 11 -6.010 -8.266 0.527 1.00 0.00 C ATOM 166 CD GLN A 11 -6.459 -8.511 -0.921 1.00 0.00 C ATOM 167 OE1 GLN A 11 -5.868 -9.326 -1.640 1.00 0.00 O ATOM 168 NE2 GLN A 11 -7.548 -7.799 -1.341 1.00 0.00 N ATOM 0 H GLN A 11 -5.168 -5.954 1.642 1.00 0.00 H new ATOM 0 HA GLN A 11 -2.741 -6.949 0.522 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -4.041 -8.940 -0.007 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -4.206 -8.475 1.675 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -6.389 -9.066 1.163 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -6.449 -7.336 0.889 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -8.000 -7.138 -0.709 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -7.908 -7.928 -2.286 1.00 0.00 H new ATOM 177 N VAL A 12 -4.625 -5.277 -1.378 1.00 0.00 N ATOM 178 CA VAL A 12 -4.775 -4.726 -2.705 1.00 0.00 C ATOM 179 C VAL A 12 -3.528 -3.957 -3.048 1.00 0.00 C ATOM 180 O VAL A 12 -3.049 -4.042 -4.172 1.00 0.00 O ATOM 181 CB VAL A 12 -5.974 -3.793 -2.848 1.00 0.00 C ATOM 182 CG1 VAL A 12 -6.122 -3.339 -4.320 1.00 0.00 C ATOM 183 CG2 VAL A 12 -7.244 -4.522 -2.362 1.00 0.00 C ATOM 0 H VAL A 12 -5.049 -4.700 -0.652 1.00 0.00 H new ATOM 0 HA VAL A 12 -4.941 -5.565 -3.381 1.00 0.00 H new ATOM 0 HB VAL A 12 -5.824 -2.903 -2.237 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -6.981 -2.674 -4.411 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -5.220 -2.812 -4.631 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -6.270 -4.211 -4.957 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -8.104 -3.860 -2.462 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -7.403 -5.417 -2.964 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -7.123 -4.805 -1.316 1.00 0.00 H new ATOM 193 N LYS A 13 -2.987 -3.194 -2.067 1.00 0.00 N ATOM 194 CA LYS A 13 -1.986 -2.141 -2.212 1.00 0.00 C ATOM 195 C LYS A 13 -0.627 -2.668 -2.526 1.00 0.00 C ATOM 196 O LYS A 13 0.257 -1.952 -2.994 1.00 0.00 O ATOM 197 CB LYS A 13 -1.805 -1.325 -0.911 1.00 0.00 C ATOM 198 CG LYS A 13 -3.125 -1.015 -0.202 1.00 0.00 C ATOM 199 CD LYS A 13 -4.197 -0.263 -1.015 1.00 0.00 C ATOM 200 CE LYS A 13 -3.897 1.216 -1.321 1.00 0.00 C ATOM 201 NZ LYS A 13 -2.891 1.381 -2.398 1.00 0.00 N ATOM 0 H LYS A 13 -3.266 -3.316 -1.093 1.00 0.00 H new ATOM 0 HA LYS A 13 -2.370 -1.529 -3.029 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -1.157 -1.878 -0.231 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -1.298 -0.389 -1.145 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -3.556 -1.957 0.138 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -2.901 -0.427 0.688 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -4.342 -0.787 -1.960 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -5.141 -0.317 -0.472 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -4.820 1.718 -1.611 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -3.539 1.705 -0.415 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -3.123 2.222 -2.964 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -1.947 1.497 -1.977 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -2.896 0.540 -3.009 1.00 0.00 H new ATOM 215 N VAL A 14 -0.496 -3.978 -2.280 1.00 0.00 N ATOM 216 CA VAL A 14 0.592 -4.872 -2.636 1.00 0.00 C ATOM 217 C VAL A 14 0.957 -4.740 -4.092 1.00 0.00 C ATOM 218 O VAL A 14 2.126 -4.807 -4.470 1.00 0.00 O ATOM 219 CB VAL A 14 0.185 -6.323 -2.416 1.00 0.00 C ATOM 220 CG1 VAL A 14 1.349 -7.282 -2.734 1.00 0.00 C ATOM 221 CG2 VAL A 14 -0.307 -6.463 -0.969 1.00 0.00 C ATOM 0 H VAL A 14 -1.227 -4.479 -1.776 1.00 0.00 H new ATOM 0 HA VAL A 14 1.438 -4.599 -2.006 1.00 0.00 H new ATOM 0 HB VAL A 14 -0.621 -6.598 -3.096 1.00 0.00 H new ATOM 0 HG11 VAL A 14 1.029 -8.311 -2.568 1.00 0.00 H new ATOM 0 HG12 VAL A 14 1.648 -7.159 -3.775 1.00 0.00 H new ATOM 0 HG13 VAL A 14 2.195 -7.056 -2.084 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -0.605 -7.495 -0.784 1.00 0.00 H new ATOM 0 HG22 VAL A 14 0.495 -6.189 -0.284 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -1.161 -5.804 -0.810 1.00 0.00 H new ATOM 231 N PHE A 15 -0.089 -4.543 -4.921 1.00 0.00 N ATOM 232 CA PHE A 15 -0.050 -4.467 -6.371 1.00 0.00 C ATOM 233 C PHE A 15 0.900 -3.408 -6.886 1.00 0.00 C ATOM 234 O PHE A 15 1.572 -3.589 -7.900 1.00 0.00 O ATOM 235 CB PHE A 15 -1.478 -4.321 -7.002 1.00 0.00 C ATOM 236 CG PHE A 15 -2.066 -2.926 -7.192 1.00 0.00 C ATOM 237 CD1 PHE A 15 -2.124 -1.976 -6.155 1.00 0.00 C ATOM 238 CD2 PHE A 15 -2.611 -2.577 -8.443 1.00 0.00 C ATOM 239 CE1 PHE A 15 -2.701 -0.717 -6.357 1.00 0.00 C ATOM 240 CE2 PHE A 15 -3.188 -1.318 -8.652 1.00 0.00 C ATOM 241 CZ PHE A 15 -3.234 -0.387 -7.608 1.00 0.00 C ATOM 0 H PHE A 15 -1.036 -4.427 -4.559 1.00 0.00 H new ATOM 0 HA PHE A 15 0.351 -5.425 -6.702 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -1.457 -4.804 -7.979 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -2.171 -4.888 -6.381 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -1.716 -2.223 -5.186 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -2.584 -3.291 -9.253 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -2.735 -0.001 -5.549 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -3.597 -1.066 -9.619 1.00 0.00 H new ATOM 0 HZ PHE A 15 -3.680 0.584 -7.768 1.00 0.00 H new ATOM 251 N ASN A 16 0.961 -2.281 -6.148 1.00 0.00 N ATOM 252 CA ASN A 16 1.756 -1.118 -6.441 1.00 0.00 C ATOM 253 C ASN A 16 3.126 -1.341 -5.857 1.00 0.00 C ATOM 254 O ASN A 16 4.132 -1.140 -6.536 1.00 0.00 O ATOM 255 CB ASN A 16 1.105 0.152 -5.825 1.00 0.00 C ATOM 256 CG ASN A 16 1.836 1.443 -6.228 1.00 0.00 C ATOM 257 OD1 ASN A 16 2.441 2.111 -5.382 1.00 0.00 O ATOM 258 ND2 ASN A 16 1.766 1.785 -7.550 1.00 0.00 N ATOM 0 H ASN A 16 0.420 -2.173 -5.290 1.00 0.00 H new ATOM 0 HA ASN A 16 1.823 -0.966 -7.518 1.00 0.00 H new ATOM 0 HB2 ASN A 16 0.064 0.213 -6.143 1.00 0.00 H new ATOM 0 HB3 ASN A 16 1.102 0.064 -4.739 1.00 0.00 H new ATOM 0 HD21 ASN A 16 2.228 2.631 -7.883 1.00 0.00 H new ATOM 0 HD22 ASN A 16 1.251 1.194 -8.203 1.00 0.00 H new ATOM 265 N HIS A 17 3.172 -1.768 -4.570 1.00 0.00 N ATOM 266 CA HIS A 17 4.346 -1.965 -3.775 1.00 0.00 C ATOM 267 C HIS A 17 5.291 -2.977 -4.373 1.00 0.00 C ATOM 268 O HIS A 17 4.882 -3.924 -5.042 1.00 0.00 O ATOM 269 CB HIS A 17 3.986 -2.387 -2.329 1.00 0.00 C ATOM 270 CG HIS A 17 5.134 -2.411 -1.353 1.00 0.00 C ATOM 271 ND1 HIS A 17 5.852 -3.540 -1.017 1.00 0.00 N ATOM 272 CD2 HIS A 17 5.682 -1.398 -0.629 1.00 0.00 C ATOM 273 CE1 HIS A 17 6.786 -3.155 -0.113 1.00 0.00 C ATOM 274 NE2 HIS A 17 6.722 -1.865 0.153 1.00 0.00 N ATOM 0 H HIS A 17 2.320 -1.990 -4.054 1.00 0.00 H new ATOM 0 HA HIS A 17 4.855 -1.002 -3.753 1.00 0.00 H new ATOM 0 HB2 HIS A 17 3.224 -1.706 -1.950 1.00 0.00 H new ATOM 0 HB3 HIS A 17 3.538 -3.380 -2.360 1.00 0.00 H new ATOM 0 HD2 HIS A 17 5.350 -0.371 -0.661 1.00 0.00 H new ATOM 0 HE1 HIS A 17 7.501 -3.828 0.338 1.00 0.00 H new ATOM 0 HE2 HIS A 17 7.309 -1.331 0.793 1.00 0.00 H new