USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=0 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 HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 11 GLN : amide:sc= 0 K(o=0,f=-1.1!) 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 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 83 N ASN A 6 -9.991 -3.963 6.799 1.00 0.00 N ATOM 84 CA ASN A 6 -8.684 -3.460 7.156 1.00 0.00 C ATOM 85 C ASN A 6 -7.616 -4.122 6.327 1.00 0.00 C ATOM 86 O ASN A 6 -6.804 -3.439 5.706 1.00 0.00 O ATOM 87 CB ASN A 6 -8.345 -3.693 8.651 1.00 0.00 C ATOM 88 CG ASN A 6 -9.354 -2.933 9.525 1.00 0.00 C ATOM 89 OD1 ASN A 6 -9.406 -1.698 9.489 1.00 0.00 O ATOM 90 ND2 ASN A 6 -10.167 -3.696 10.318 1.00 0.00 N ATOM 0 HA ASN A 6 -8.711 -2.387 6.966 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -8.377 -4.758 8.881 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -7.332 -3.351 8.864 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -10.859 -3.248 10.919 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -10.081 -4.712 10.308 1.00 0.00 H new ATOM 97 N PHE A 7 -7.622 -5.477 6.280 1.00 0.00 N ATOM 98 CA PHE A 7 -6.671 -6.260 5.526 1.00 0.00 C ATOM 99 C PHE A 7 -7.092 -6.333 4.072 1.00 0.00 C ATOM 100 O PHE A 7 -6.295 -6.713 3.218 1.00 0.00 O ATOM 101 CB PHE A 7 -6.526 -7.695 6.110 1.00 0.00 C ATOM 102 CG PHE A 7 -5.360 -8.440 5.499 1.00 0.00 C ATOM 103 CD1 PHE A 7 -4.043 -7.981 5.687 1.00 0.00 C ATOM 104 CD2 PHE A 7 -5.577 -9.566 4.685 1.00 0.00 C ATOM 105 CE1 PHE A 7 -2.968 -8.627 5.064 1.00 0.00 C ATOM 106 CE2 PHE A 7 -4.503 -10.214 4.063 1.00 0.00 C ATOM 107 CZ PHE A 7 -3.198 -9.744 4.252 1.00 0.00 C ATOM 0 H PHE A 7 -8.307 -6.044 6.780 1.00 0.00 H new ATOM 0 HA PHE A 7 -5.701 -5.767 5.597 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -6.392 -7.635 7.190 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -7.446 -8.253 5.933 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -3.860 -7.123 6.317 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -6.582 -9.934 4.538 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -1.962 -8.264 5.210 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -4.681 -11.076 3.438 1.00 0.00 H new ATOM 0 HZ PHE A 7 -2.369 -10.243 3.772 1.00 0.00 H new ATOM 117 N GLY A 8 -8.348 -5.936 3.752 1.00 0.00 N ATOM 118 CA GLY A 8 -8.869 -5.924 2.404 1.00 0.00 C ATOM 119 C GLY A 8 -8.225 -4.858 1.569 1.00 0.00 C ATOM 120 O GLY A 8 -8.101 -5.002 0.354 1.00 0.00 O ATOM 0 H GLY A 8 -9.020 -5.614 4.448 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -8.704 -6.897 1.942 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -9.947 -5.763 2.432 1.00 0.00 H new ATOM 124 N HIS A 9 -7.785 -3.757 2.220 1.00 0.00 N ATOM 125 CA HIS A 9 -7.058 -2.682 1.610 1.00 0.00 C ATOM 126 C HIS A 9 -5.635 -3.080 1.322 1.00 0.00 C ATOM 127 O HIS A 9 -5.080 -2.723 0.285 1.00 0.00 O ATOM 128 CB HIS A 9 -7.043 -1.462 2.555 1.00 0.00 C ATOM 129 CG HIS A 9 -6.857 -0.175 1.820 1.00 0.00 C ATOM 130 ND1 HIS A 9 -5.661 0.401 1.450 1.00 0.00 N ATOM 131 CD2 HIS A 9 -7.829 0.616 1.306 1.00 0.00 C ATOM 132 CE1 HIS A 9 -5.974 1.515 0.741 1.00 0.00 C ATOM 133 NE2 HIS A 9 -7.279 1.686 0.626 1.00 0.00 N ATOM 0 H HIS A 9 -7.945 -3.613 3.217 1.00 0.00 H new ATOM 0 HA HIS A 9 -7.555 -2.434 0.672 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -7.979 -1.427 3.113 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -6.241 -1.580 3.284 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -8.888 0.435 1.413 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -5.240 2.185 0.319 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -7.770 2.439 0.144 1.00 0.00 H new ATOM 141 N ILE A 10 -5.030 -3.832 2.265 1.00 0.00 N ATOM 142 CA ILE A 10 -3.621 -4.159 2.317 1.00 0.00 C ATOM 143 C ILE A 10 -3.253 -5.176 1.269 1.00 0.00 C ATOM 144 O ILE A 10 -2.179 -5.111 0.673 1.00 0.00 O ATOM 145 CB ILE A 10 -3.203 -4.597 3.707 1.00 0.00 C ATOM 146 CG1 ILE A 10 -3.465 -3.383 4.631 1.00 0.00 C ATOM 147 CG2 ILE A 10 -1.724 -5.058 3.730 1.00 0.00 C ATOM 148 CD1 ILE A 10 -2.890 -3.533 6.032 1.00 0.00 C ATOM 0 H ILE A 10 -5.551 -4.239 3.041 1.00 0.00 H new ATOM 0 HA ILE A 10 -3.063 -3.251 2.089 1.00 0.00 H new ATOM 0 HB ILE A 10 -3.772 -5.462 4.047 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -3.042 -2.491 4.170 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -4.541 -3.223 4.706 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.454 -5.366 4.740 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.594 -5.898 3.048 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.081 -4.235 3.418 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.117 -2.641 6.616 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -3.332 -4.405 6.515 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -1.809 -3.661 5.970 1.00 0.00 H new ATOM 160 N GLN A 11 -4.160 -6.136 1.010 1.00 0.00 N ATOM 161 CA GLN A 11 -3.927 -7.235 0.100 1.00 0.00 C ATOM 162 C GLN A 11 -4.044 -6.813 -1.347 1.00 0.00 C ATOM 163 O GLN A 11 -3.716 -7.593 -2.237 1.00 0.00 O ATOM 164 CB GLN A 11 -4.881 -8.424 0.372 1.00 0.00 C ATOM 165 CG GLN A 11 -6.368 -8.124 0.107 1.00 0.00 C ATOM 166 CD GLN A 11 -7.240 -9.303 0.560 1.00 0.00 C ATOM 167 OE1 GLN A 11 -6.751 -10.292 1.117 1.00 0.00 O ATOM 168 NE2 GLN A 11 -8.578 -9.171 0.309 1.00 0.00 N ATOM 0 H GLN A 11 -5.084 -6.156 1.442 1.00 0.00 H new ATOM 0 HA GLN A 11 -2.903 -7.560 0.282 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -4.577 -9.266 -0.249 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -4.766 -8.736 1.410 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -6.664 -7.219 0.639 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -6.524 -7.935 -0.955 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -8.930 -8.333 -0.154 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -9.224 -9.910 0.585 1.00 0.00 H new ATOM 177 N VAL A 12 -4.497 -5.561 -1.606 1.00 0.00 N ATOM 178 CA VAL A 12 -4.619 -4.999 -2.931 1.00 0.00 C ATOM 179 C VAL A 12 -3.486 -4.028 -3.134 1.00 0.00 C ATOM 180 O VAL A 12 -2.960 -3.899 -4.237 1.00 0.00 O ATOM 181 CB VAL A 12 -5.957 -4.297 -3.149 1.00 0.00 C ATOM 182 CG1 VAL A 12 -6.039 -3.716 -4.579 1.00 0.00 C ATOM 183 CG2 VAL A 12 -7.087 -5.322 -2.911 1.00 0.00 C ATOM 0 H VAL A 12 -4.788 -4.918 -0.869 1.00 0.00 H new ATOM 0 HA VAL A 12 -4.574 -5.811 -3.657 1.00 0.00 H new ATOM 0 HB VAL A 12 -6.059 -3.466 -2.451 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -7.000 -3.220 -4.715 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -5.234 -2.996 -4.726 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -5.941 -4.523 -5.306 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -8.053 -4.840 -3.062 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -6.981 -6.150 -3.612 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -7.026 -5.701 -1.891 1.00 0.00 H new ATOM 193 N LYS A 13 -3.083 -3.313 -2.062 1.00 0.00 N ATOM 194 CA LYS A 13 -2.159 -2.199 -2.143 1.00 0.00 C ATOM 195 C LYS A 13 -0.753 -2.601 -2.293 1.00 0.00 C ATOM 196 O LYS A 13 0.077 -1.832 -2.768 1.00 0.00 O ATOM 197 CB LYS A 13 -2.284 -1.224 -0.957 1.00 0.00 C ATOM 198 CG LYS A 13 -1.642 -1.628 0.379 1.00 0.00 C ATOM 199 CD LYS A 13 -0.232 -1.046 0.543 1.00 0.00 C ATOM 200 CE LYS A 13 0.535 -1.642 1.728 1.00 0.00 C ATOM 201 NZ LYS A 13 1.904 -1.081 1.804 1.00 0.00 N ATOM 0 H LYS A 13 -3.403 -3.508 -1.113 1.00 0.00 H new ATOM 0 HA LYS A 13 -2.459 -1.683 -3.055 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -1.851 -0.271 -1.261 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -3.345 -1.049 -0.778 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -2.272 -1.287 1.201 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -1.594 -2.715 0.443 1.00 0.00 H new ATOM 0 HD2 LYS A 13 0.334 -1.220 -0.372 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -0.305 0.034 0.672 1.00 0.00 H new ATOM 0 HE2 LYS A 13 0.000 -1.434 2.655 1.00 0.00 H new ATOM 0 HE3 LYS A 13 0.586 -2.726 1.626 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 2.406 -1.498 2.614 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 2.418 -1.301 0.927 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 1.850 -0.049 1.924 1.00 0.00 H new ATOM 215 N VAL A 14 -0.478 -3.842 -1.898 1.00 0.00 N ATOM 216 CA VAL A 14 0.801 -4.485 -1.974 1.00 0.00 C ATOM 217 C VAL A 14 1.272 -4.612 -3.399 1.00 0.00 C ATOM 218 O VAL A 14 2.457 -4.538 -3.724 1.00 0.00 O ATOM 219 CB VAL A 14 0.671 -5.858 -1.338 1.00 0.00 C ATOM 220 CG1 VAL A 14 -0.358 -6.793 -2.020 1.00 0.00 C ATOM 221 CG2 VAL A 14 2.056 -6.502 -1.230 1.00 0.00 C ATOM 0 H VAL A 14 -1.193 -4.448 -1.495 1.00 0.00 H new ATOM 0 HA VAL A 14 1.541 -3.884 -1.446 1.00 0.00 H new ATOM 0 HB VAL A 14 0.259 -5.706 -0.340 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -0.382 -7.750 -1.498 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -1.346 -6.335 -1.983 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -0.071 -6.954 -3.059 1.00 0.00 H new ATOM 0 HG21 VAL A 14 1.964 -7.488 -0.774 1.00 0.00 H new ATOM 0 HG22 VAL A 14 2.489 -6.602 -2.225 1.00 0.00 H new ATOM 0 HG23 VAL A 14 2.701 -5.876 -0.614 1.00 0.00 H new ATOM 231 N PHE A 15 0.265 -4.778 -4.261 1.00 0.00 N ATOM 232 CA PHE A 15 0.388 -4.944 -5.694 1.00 0.00 C ATOM 233 C PHE A 15 0.697 -3.622 -6.339 1.00 0.00 C ATOM 234 O PHE A 15 1.539 -3.551 -7.231 1.00 0.00 O ATOM 235 CB PHE A 15 -0.880 -5.520 -6.373 1.00 0.00 C ATOM 236 CG PHE A 15 -1.017 -6.982 -6.050 1.00 0.00 C ATOM 237 CD1 PHE A 15 -0.148 -7.915 -6.640 1.00 0.00 C ATOM 238 CD2 PHE A 15 -2.015 -7.443 -5.176 1.00 0.00 C ATOM 239 CE1 PHE A 15 -0.267 -9.281 -6.359 1.00 0.00 C ATOM 240 CE2 PHE A 15 -2.138 -8.810 -4.892 1.00 0.00 C ATOM 241 CZ PHE A 15 -1.262 -9.729 -5.483 1.00 0.00 C ATOM 0 H PHE A 15 -0.707 -4.800 -3.951 1.00 0.00 H new ATOM 0 HA PHE A 15 1.195 -5.663 -5.835 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -1.763 -4.979 -6.032 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -0.819 -5.382 -7.452 1.00 0.00 H new ATOM 0 HD1 PHE A 15 0.621 -7.574 -7.318 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -2.694 -6.738 -4.719 1.00 0.00 H new ATOM 0 HE1 PHE A 15 0.408 -9.988 -6.818 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -2.908 -9.154 -4.218 1.00 0.00 H new ATOM 0 HZ PHE A 15 -1.354 -10.782 -5.263 1.00 0.00 H new ATOM 251 N ASN A 16 0.025 -2.542 -5.874 1.00 0.00 N ATOM 252 CA ASN A 16 0.174 -1.194 -6.375 1.00 0.00 C ATOM 253 C ASN A 16 1.516 -0.623 -5.963 1.00 0.00 C ATOM 254 O ASN A 16 2.118 0.156 -6.699 1.00 0.00 O ATOM 255 CB ASN A 16 -0.972 -0.292 -5.843 1.00 0.00 C ATOM 256 CG ASN A 16 -1.009 1.067 -6.560 1.00 0.00 C ATOM 257 OD1 ASN A 16 -1.242 1.131 -7.773 1.00 0.00 O ATOM 258 ND2 ASN A 16 -0.770 2.165 -5.781 1.00 0.00 N ATOM 0 H ASN A 16 -0.653 -2.609 -5.115 1.00 0.00 H new ATOM 0 HA ASN A 16 0.124 -1.223 -7.463 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -1.927 -0.800 -5.978 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.843 -0.135 -4.772 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -0.778 3.097 -6.196 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -0.583 2.053 -4.785 1.00 0.00 H new ATOM 265 N HIS A 17 2.017 -1.031 -4.771 1.00 0.00 N ATOM 266 CA HIS A 17 3.245 -0.647 -4.167 1.00 0.00 C ATOM 267 C HIS A 17 4.420 -1.172 -4.952 1.00 0.00 C ATOM 268 O HIS A 17 5.470 -0.531 -5.011 1.00 0.00 O ATOM 269 CB HIS A 17 3.297 -1.163 -2.710 1.00 0.00 C ATOM 270 CG HIS A 17 4.611 -0.992 -2.012 1.00 0.00 C ATOM 271 ND1 HIS A 17 5.149 0.195 -1.569 1.00 0.00 N ATOM 272 CD2 HIS A 17 5.529 -1.949 -1.728 1.00 0.00 C ATOM 273 CE1 HIS A 17 6.362 -0.106 -1.037 1.00 0.00 C ATOM 274 NE2 HIS A 17 6.635 -1.396 -1.111 1.00 0.00 N ATOM 0 H HIS A 17 1.503 -1.691 -4.187 1.00 0.00 H new ATOM 0 HA HIS A 17 3.303 0.441 -4.163 1.00 0.00 H new ATOM 0 HB2 HIS A 17 2.529 -0.648 -2.133 1.00 0.00 H new ATOM 0 HB3 HIS A 17 3.040 -2.222 -2.709 1.00 0.00 H new ATOM 0 HD2 HIS A 17 5.412 -2.999 -1.953 1.00 0.00 H new ATOM 0 HE1 HIS A 17 7.027 0.626 -0.603 1.00 0.00 H new ATOM 0 HE2 HIS A 17 7.474 -1.876 -0.786 1.00 0.00 H new