USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, rem=0, adj=0 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 Single : A 10 HIS : no HD1:sc= -0.0503 X(o=-0.05,f=0) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 HIS : no HD1:sc= 0 X(o=0,f=-0.13) USER MOD ----------------------------------------------------------------- ATOM 101 N PHE A 8 -7.198 2.055 0.687 1.00 0.00 N ATOM 102 CA PHE A 8 -6.088 2.360 1.555 1.00 0.00 C ATOM 103 C PHE A 8 -5.034 1.286 1.393 1.00 0.00 C ATOM 104 O PHE A 8 -3.880 1.481 1.767 1.00 0.00 O ATOM 105 CB PHE A 8 -6.543 2.447 3.039 1.00 0.00 C ATOM 106 CG PHE A 8 -5.461 3.012 3.929 1.00 0.00 C ATOM 107 CD1 PHE A 8 -5.040 4.346 3.781 1.00 0.00 C ATOM 108 CD2 PHE A 8 -4.837 2.207 4.899 1.00 0.00 C ATOM 109 CE1 PHE A 8 -4.013 4.862 4.579 1.00 0.00 C ATOM 110 CE2 PHE A 8 -3.808 2.721 5.698 1.00 0.00 C ATOM 111 CZ PHE A 8 -3.395 4.049 5.538 1.00 0.00 C ATOM 0 HA PHE A 8 -5.677 3.331 1.279 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -7.434 3.072 3.109 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -6.821 1.454 3.392 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -5.514 4.978 3.044 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -5.154 1.183 5.029 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -3.697 5.887 4.456 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -3.333 2.093 6.437 1.00 0.00 H new ATOM 0 HZ PHE A 8 -2.601 4.446 6.153 1.00 0.00 H new ATOM 121 N GLY A 9 -5.414 0.129 0.795 1.00 0.00 N ATOM 122 CA GLY A 9 -4.523 -0.971 0.525 1.00 0.00 C ATOM 123 C GLY A 9 -3.707 -0.732 -0.715 1.00 0.00 C ATOM 124 O GLY A 9 -2.741 -1.453 -0.956 1.00 0.00 O ATOM 0 H GLY A 9 -6.372 -0.045 0.490 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -3.858 -1.118 1.376 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -5.101 -1.888 0.410 1.00 0.00 H new ATOM 128 N HIS A 10 -4.071 0.295 -1.524 1.00 0.00 N ATOM 129 CA HIS A 10 -3.319 0.729 -2.680 1.00 0.00 C ATOM 130 C HIS A 10 -2.312 1.759 -2.243 1.00 0.00 C ATOM 131 O HIS A 10 -1.223 1.846 -2.807 1.00 0.00 O ATOM 132 CB HIS A 10 -4.235 1.359 -3.759 1.00 0.00 C ATOM 133 CG HIS A 10 -3.511 1.862 -4.980 1.00 0.00 C ATOM 134 ND1 HIS A 10 -2.723 1.081 -5.799 1.00 0.00 N ATOM 135 CD2 HIS A 10 -3.456 3.118 -5.501 1.00 0.00 C ATOM 136 CE1 HIS A 10 -2.237 1.899 -6.767 1.00 0.00 C ATOM 137 NE2 HIS A 10 -2.653 3.143 -6.628 1.00 0.00 N ATOM 0 H HIS A 10 -4.918 0.842 -1.369 1.00 0.00 H new ATOM 0 HA HIS A 10 -2.831 -0.144 -3.114 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -4.972 0.618 -4.069 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -4.785 2.187 -3.312 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -3.968 3.976 -5.092 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -1.584 1.569 -7.561 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -2.432 3.944 -7.219 1.00 0.00 H new ATOM 145 N ILE A 11 -2.659 2.553 -1.199 1.00 0.00 N ATOM 146 CA ILE A 11 -1.820 3.577 -0.610 1.00 0.00 C ATOM 147 C ILE A 11 -0.734 2.904 0.205 1.00 0.00 C ATOM 148 O ILE A 11 0.358 3.446 0.356 1.00 0.00 O ATOM 149 CB ILE A 11 -2.658 4.586 0.194 1.00 0.00 C ATOM 150 CG1 ILE A 11 -3.099 5.773 -0.704 1.00 0.00 C ATOM 151 CG2 ILE A 11 -1.933 5.136 1.448 1.00 0.00 C ATOM 152 CD1 ILE A 11 -4.027 5.423 -1.871 1.00 0.00 C ATOM 0 H ILE A 11 -3.568 2.479 -0.742 1.00 0.00 H new ATOM 0 HA ILE A 11 -1.335 4.166 -1.388 1.00 0.00 H new ATOM 0 HB ILE A 11 -3.529 4.031 0.543 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -3.599 6.511 -0.077 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -2.205 6.250 -1.107 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -2.584 5.841 1.965 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -1.687 4.311 2.117 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -1.017 5.643 1.145 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -4.269 6.328 -2.428 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -3.529 4.713 -2.531 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -4.944 4.978 -1.486 1.00 0.00 H new ATOM 164 N GLN A 12 -1.000 1.673 0.700 1.00 0.00 N ATOM 165 CA GLN A 12 -0.080 0.864 1.468 1.00 0.00 C ATOM 166 C GLN A 12 1.098 0.422 0.628 1.00 0.00 C ATOM 167 O GLN A 12 2.206 0.266 1.138 1.00 0.00 O ATOM 168 CB GLN A 12 -0.808 -0.382 2.026 1.00 0.00 C ATOM 169 CG GLN A 12 0.007 -1.205 3.040 1.00 0.00 C ATOM 170 CD GLN A 12 -0.835 -2.383 3.547 1.00 0.00 C ATOM 171 OE1 GLN A 12 -0.540 -3.544 3.240 1.00 0.00 O ATOM 172 NE2 GLN A 12 -1.901 -2.064 4.343 1.00 0.00 N ATOM 0 H GLN A 12 -1.901 1.216 0.559 1.00 0.00 H new ATOM 0 HA GLN A 12 0.292 1.474 2.291 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -1.735 -0.061 2.501 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -1.084 -1.028 1.193 1.00 0.00 H new ATOM 0 HG2 GLN A 12 0.921 -1.573 2.573 1.00 0.00 H new ATOM 0 HG3 GLN A 12 0.308 -0.574 3.876 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -2.098 -1.088 4.564 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -2.499 -2.802 4.715 1.00 0.00 H new ATOM 181 N VAL A 13 0.878 0.246 -0.700 1.00 0.00 N ATOM 182 CA VAL A 13 1.881 -0.178 -1.656 1.00 0.00 C ATOM 183 C VAL A 13 2.869 0.931 -1.906 1.00 0.00 C ATOM 184 O VAL A 13 4.047 0.682 -2.146 1.00 0.00 O ATOM 185 CB VAL A 13 1.273 -0.632 -2.983 1.00 0.00 C ATOM 186 CG1 VAL A 13 2.358 -1.213 -3.917 1.00 0.00 C ATOM 187 CG2 VAL A 13 0.186 -1.687 -2.701 1.00 0.00 C ATOM 0 H VAL A 13 -0.035 0.405 -1.127 1.00 0.00 H new ATOM 0 HA VAL A 13 2.390 -1.036 -1.217 1.00 0.00 H new ATOM 0 HB VAL A 13 0.829 0.227 -3.486 1.00 0.00 H new ATOM 0 HG11 VAL A 13 1.900 -1.529 -4.854 1.00 0.00 H new ATOM 0 HG12 VAL A 13 3.110 -0.451 -4.119 1.00 0.00 H new ATOM 0 HG13 VAL A 13 2.830 -2.070 -3.437 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -0.254 -2.017 -3.642 1.00 0.00 H new ATOM 0 HG22 VAL A 13 0.631 -2.540 -2.190 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -0.590 -1.251 -2.071 1.00 0.00 H new ATOM 197 N LYS A 14 2.396 2.189 -1.823 1.00 0.00 N ATOM 198 CA LYS A 14 3.163 3.387 -2.090 1.00 0.00 C ATOM 199 C LYS A 14 4.133 3.674 -0.972 1.00 0.00 C ATOM 200 O LYS A 14 5.233 4.169 -1.213 1.00 0.00 O ATOM 201 CB LYS A 14 2.264 4.632 -2.265 1.00 0.00 C ATOM 202 CG LYS A 14 1.208 4.461 -3.367 1.00 0.00 C ATOM 203 CD LYS A 14 0.272 5.672 -3.497 1.00 0.00 C ATOM 204 CE LYS A 14 -0.871 5.423 -4.488 1.00 0.00 C ATOM 205 NZ LYS A 14 -1.778 6.589 -4.564 1.00 0.00 N ATOM 0 H LYS A 14 1.432 2.389 -1.557 1.00 0.00 H new ATOM 0 HA LYS A 14 3.699 3.195 -3.020 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.764 4.848 -1.321 1.00 0.00 H new ATOM 0 HB3 LYS A 14 2.889 5.494 -2.499 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.710 4.293 -4.320 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.614 3.571 -3.158 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.145 5.912 -2.519 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.847 6.539 -3.820 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -0.460 5.214 -5.476 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -1.434 4.541 -4.184 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -2.541 6.391 -5.242 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -2.187 6.772 -3.626 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -1.244 7.424 -4.878 1.00 0.00 H new ATOM 219 N VAL A 15 3.738 3.346 0.284 1.00 0.00 N ATOM 220 CA VAL A 15 4.536 3.526 1.480 1.00 0.00 C ATOM 221 C VAL A 15 5.629 2.483 1.495 1.00 0.00 C ATOM 222 O VAL A 15 6.761 2.764 1.890 1.00 0.00 O ATOM 223 CB VAL A 15 3.685 3.429 2.745 1.00 0.00 C ATOM 224 CG1 VAL A 15 4.551 3.510 4.022 1.00 0.00 C ATOM 225 CG2 VAL A 15 2.652 4.575 2.726 1.00 0.00 C ATOM 0 H VAL A 15 2.823 2.938 0.477 1.00 0.00 H new ATOM 0 HA VAL A 15 4.973 4.524 1.466 1.00 0.00 H new ATOM 0 HB VAL A 15 3.181 2.463 2.761 1.00 0.00 H new ATOM 0 HG11 VAL A 15 3.911 3.438 4.901 1.00 0.00 H new ATOM 0 HG12 VAL A 15 5.269 2.690 4.027 1.00 0.00 H new ATOM 0 HG13 VAL A 15 5.085 4.460 4.040 1.00 0.00 H new ATOM 0 HG21 VAL A 15 2.034 4.523 3.622 1.00 0.00 H new ATOM 0 HG22 VAL A 15 3.172 5.533 2.699 1.00 0.00 H new ATOM 0 HG23 VAL A 15 2.020 4.480 1.843 1.00 0.00 H new ATOM 235 N PHE A 16 5.312 1.254 1.020 1.00 0.00 N ATOM 236 CA PHE A 16 6.237 0.148 0.929 1.00 0.00 C ATOM 237 C PHE A 16 7.279 0.430 -0.130 1.00 0.00 C ATOM 238 O PHE A 16 8.449 0.109 0.055 1.00 0.00 O ATOM 239 CB PHE A 16 5.498 -1.179 0.592 1.00 0.00 C ATOM 240 CG PHE A 16 6.417 -2.375 0.686 1.00 0.00 C ATOM 241 CD1 PHE A 16 6.803 -2.876 1.940 1.00 0.00 C ATOM 242 CD2 PHE A 16 6.926 -2.980 -0.478 1.00 0.00 C ATOM 243 CE1 PHE A 16 7.682 -3.964 2.031 1.00 0.00 C ATOM 244 CE2 PHE A 16 7.807 -4.065 -0.387 1.00 0.00 C ATOM 245 CZ PHE A 16 8.185 -4.557 0.867 1.00 0.00 C ATOM 0 H PHE A 16 4.377 1.021 0.687 1.00 0.00 H new ATOM 0 HA PHE A 16 6.721 0.035 1.899 1.00 0.00 H new ATOM 0 HB2 PHE A 16 4.659 -1.311 1.275 1.00 0.00 H new ATOM 0 HB3 PHE A 16 5.083 -1.118 -0.414 1.00 0.00 H new ATOM 0 HD1 PHE A 16 6.420 -2.420 2.841 1.00 0.00 H new ATOM 0 HD2 PHE A 16 6.635 -2.605 -1.448 1.00 0.00 H new ATOM 0 HE1 PHE A 16 7.971 -4.345 2.999 1.00 0.00 H new ATOM 0 HE2 PHE A 16 8.195 -4.522 -1.285 1.00 0.00 H new ATOM 0 HZ PHE A 16 8.864 -5.394 0.937 1.00 0.00 H new ATOM 255 N ASN A 17 6.865 1.056 -1.258 1.00 0.00 N ATOM 256 CA ASN A 17 7.697 1.323 -2.408 1.00 0.00 C ATOM 257 C ASN A 17 8.670 2.445 -2.126 1.00 0.00 C ATOM 258 O ASN A 17 9.701 2.551 -2.782 1.00 0.00 O ATOM 259 CB ASN A 17 6.833 1.696 -3.644 1.00 0.00 C ATOM 260 CG ASN A 17 7.626 1.591 -4.955 1.00 0.00 C ATOM 261 OD1 ASN A 17 8.040 2.601 -5.533 1.00 0.00 O ATOM 262 ND2 ASN A 17 7.826 0.322 -5.422 1.00 0.00 N ATOM 0 H ASN A 17 5.909 1.391 -1.375 1.00 0.00 H new ATOM 0 HA ASN A 17 8.255 0.412 -2.622 1.00 0.00 H new ATOM 0 HB2 ASN A 17 5.966 1.038 -3.692 1.00 0.00 H new ATOM 0 HB3 ASN A 17 6.456 2.712 -3.529 1.00 0.00 H new ATOM 0 HD21 ASN A 17 8.340 0.173 -6.290 1.00 0.00 H new ATOM 0 HD22 ASN A 17 7.461 -0.476 -4.902 1.00 0.00 H new ATOM 269 N HIS A 18 8.369 3.307 -1.127 1.00 0.00 N ATOM 270 CA HIS A 18 9.192 4.436 -0.768 1.00 0.00 C ATOM 271 C HIS A 18 10.474 3.971 -0.117 1.00 0.00 C ATOM 272 O HIS A 18 11.556 4.434 -0.471 1.00 0.00 O ATOM 273 CB HIS A 18 8.442 5.397 0.188 1.00 0.00 C ATOM 274 CG HIS A 18 9.154 6.698 0.460 1.00 0.00 C ATOM 275 ND1 HIS A 18 10.169 6.865 1.379 1.00 0.00 N ATOM 276 CD2 HIS A 18 8.976 7.919 -0.117 1.00 0.00 C ATOM 277 CE1 HIS A 18 10.550 8.166 1.311 1.00 0.00 C ATOM 278 NE2 HIS A 18 9.855 8.844 0.419 1.00 0.00 N ATOM 0 H HIS A 18 7.531 3.218 -0.553 1.00 0.00 H new ATOM 0 HA HIS A 18 9.429 4.975 -1.685 1.00 0.00 H new ATOM 0 HB2 HIS A 18 7.462 5.617 -0.235 1.00 0.00 H new ATOM 0 HB3 HIS A 18 8.273 4.886 1.136 1.00 0.00 H new ATOM 0 HD2 HIS A 18 8.250 8.135 -0.886 1.00 0.00 H new ATOM 0 HE1 HIS A 18 11.333 8.596 1.918 1.00 0.00 H new ATOM 0 HE2 HIS A 18 9.945 9.831 0.178 1.00 0.00 H new ATOM 286 N GLY A 19 10.368 3.032 0.851 1.00 0.00 N ATOM 287 CA GLY A 19 11.499 2.556 1.612 1.00 0.00 C ATOM 288 C GLY A 19 12.137 1.337 1.005 1.00 0.00 C ATOM 289 O GLY A 19 13.251 0.979 1.383 1.00 0.00 O ATOM 0 H GLY A 19 9.484 2.595 1.111 1.00 0.00 H new ATOM 0 HA2 GLY A 19 12.242 3.350 1.686 1.00 0.00 H new ATOM 0 HA3 GLY A 19 11.177 2.325 2.627 1.00 0.00 H new