USER MOD reduce.3.24.130724 H: found=0, std=0, add=78, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 82 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 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 GLN : amide:sc= -5.92! C(o=-5.9!,f=-6.2!) USER MOD Single : A 17 ASN :FLIP amide:sc= -5.19! C(o=-8.1!,f=-5.2!) USER MOD ----------------------------------------------------------------- ATOM 137 N GLU A 9 4.932 -1.033 0.898 1.00 0.00 N ATOM 138 CA GLU A 9 3.878 -1.348 1.847 1.00 0.00 C ATOM 139 C GLU A 9 2.524 -1.403 1.136 1.00 0.00 C ATOM 140 O GLU A 9 1.567 -1.970 1.660 1.00 0.00 O ATOM 141 CB GLU A 9 3.854 -0.336 2.995 1.00 0.00 C ATOM 142 CG GLU A 9 2.427 0.136 3.279 1.00 0.00 C ATOM 143 CD GLU A 9 2.353 0.885 4.612 1.00 0.00 C ATOM 144 OE1 GLU A 9 1.230 1.302 4.966 1.00 0.00 O ATOM 145 OE2 GLU A 9 3.420 1.023 5.245 1.00 0.00 O ATOM 0 HA GLU A 9 4.082 -2.329 2.276 1.00 0.00 H new ATOM 0 HB2 GLU A 9 4.277 -0.788 3.892 1.00 0.00 H new ATOM 0 HB3 GLU A 9 4.481 0.520 2.744 1.00 0.00 H new ATOM 0 HG2 GLU A 9 2.088 0.786 2.473 1.00 0.00 H new ATOM 0 HG3 GLU A 9 1.754 -0.721 3.301 1.00 0.00 H new ATOM 153 N ASP A 10 2.487 -0.805 -0.046 1.00 0.00 N ATOM 154 CA ASP A 10 1.266 -0.779 -0.834 1.00 0.00 C ATOM 155 C ASP A 10 1.293 -1.926 -1.847 1.00 0.00 C ATOM 156 O ASP A 10 0.360 -2.086 -2.633 1.00 0.00 O ATOM 157 CB ASP A 10 1.138 0.534 -1.609 1.00 0.00 C ATOM 158 CG ASP A 10 -0.253 0.815 -2.180 1.00 0.00 C ATOM 159 OD1 ASP A 10 -1.227 0.624 -1.420 1.00 0.00 O ATOM 160 OD2 ASP A 10 -0.312 1.217 -3.360 1.00 0.00 O ATOM 0 H ASP A 10 3.283 -0.335 -0.477 1.00 0.00 H new ATOM 0 HA ASP A 10 0.422 -0.878 -0.151 1.00 0.00 H new ATOM 0 HB2 ASP A 10 1.416 1.356 -0.950 1.00 0.00 H new ATOM 0 HB3 ASP A 10 1.856 0.526 -2.429 1.00 0.00 H new ATOM 166 N LYS A 11 2.372 -2.693 -1.795 1.00 0.00 N ATOM 167 CA LYS A 11 2.533 -3.820 -2.699 1.00 0.00 C ATOM 168 C LYS A 11 2.424 -5.123 -1.906 1.00 0.00 C ATOM 169 O LYS A 11 2.076 -6.165 -2.462 1.00 0.00 O ATOM 170 CB LYS A 11 3.836 -3.690 -3.490 1.00 0.00 C ATOM 171 CG LYS A 11 4.314 -2.235 -3.524 1.00 0.00 C ATOM 172 CD LYS A 11 3.555 -1.434 -4.584 1.00 0.00 C ATOM 173 CE LYS A 11 3.482 0.046 -4.202 1.00 0.00 C ATOM 174 NZ LYS A 11 4.406 0.844 -5.041 1.00 0.00 N ATOM 0 H LYS A 11 3.143 -2.557 -1.141 1.00 0.00 H new ATOM 0 HA LYS A 11 1.735 -3.830 -3.442 1.00 0.00 H new ATOM 0 HB2 LYS A 11 4.604 -4.318 -3.039 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.686 -4.051 -4.507 1.00 0.00 H new ATOM 0 HG2 LYS A 11 4.170 -1.778 -2.545 1.00 0.00 H new ATOM 0 HG3 LYS A 11 5.383 -2.204 -3.736 1.00 0.00 H new ATOM 0 HD2 LYS A 11 4.050 -1.540 -5.549 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.548 -1.835 -4.696 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.462 0.410 -4.326 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.738 0.169 -3.150 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 4.344 1.846 -4.769 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 5.380 0.507 -4.902 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 4.143 0.740 -6.042 1.00 0.00 H new ATOM 188 N ILE A 12 2.726 -5.024 -0.620 1.00 0.00 N ATOM 189 CA ILE A 12 2.667 -6.182 0.255 1.00 0.00 C ATOM 190 C ILE A 12 1.359 -6.149 1.049 1.00 0.00 C ATOM 191 O ILE A 12 0.958 -7.154 1.634 1.00 0.00 O ATOM 192 CB ILE A 12 3.917 -6.257 1.133 1.00 0.00 C ATOM 193 CG1 ILE A 12 4.049 -5.006 2.006 1.00 0.00 C ATOM 194 CG2 ILE A 12 5.168 -6.499 0.286 1.00 0.00 C ATOM 195 CD1 ILE A 12 3.082 -5.061 3.190 1.00 0.00 C ATOM 0 H ILE A 12 3.013 -4.159 -0.163 1.00 0.00 H new ATOM 0 HA ILE A 12 2.663 -7.101 -0.331 1.00 0.00 H new ATOM 0 HB ILE A 12 3.813 -7.109 1.804 1.00 0.00 H new ATOM 0 HG12 ILE A 12 5.072 -4.919 2.371 1.00 0.00 H new ATOM 0 HG13 ILE A 12 3.847 -4.117 1.408 1.00 0.00 H new ATOM 0 HG21 ILE A 12 6.043 -6.548 0.935 1.00 0.00 H new ATOM 0 HG22 ILE A 12 5.064 -7.439 -0.255 1.00 0.00 H new ATOM 0 HG23 ILE A 12 5.289 -5.682 -0.425 1.00 0.00 H new ATOM 0 HD11 ILE A 12 3.195 -4.161 3.795 1.00 0.00 H new ATOM 0 HD12 ILE A 12 2.058 -5.124 2.821 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.302 -5.938 3.799 1.00 0.00 H new ATOM 207 N LEU A 13 0.731 -4.984 1.045 1.00 0.00 N ATOM 208 CA LEU A 13 -0.523 -4.806 1.757 1.00 0.00 C ATOM 209 C LEU A 13 -1.690 -5.004 0.787 1.00 0.00 C ATOM 210 O LEU A 13 -2.560 -5.840 1.020 1.00 0.00 O ATOM 211 CB LEU A 13 -0.545 -3.454 2.476 1.00 0.00 C ATOM 212 CG LEU A 13 0.397 -3.317 3.674 1.00 0.00 C ATOM 213 CD1 LEU A 13 0.153 -2.002 4.416 1.00 0.00 C ATOM 214 CD2 LEU A 13 0.282 -4.529 4.603 1.00 0.00 C ATOM 0 H LEU A 13 1.067 -4.152 0.559 1.00 0.00 H new ATOM 0 HA LEU A 13 -0.626 -5.559 2.538 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.297 -2.676 1.753 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.563 -3.262 2.815 1.00 0.00 H new ATOM 0 HG LEU A 13 1.421 -3.291 3.302 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.836 -1.930 5.263 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.325 -1.165 3.739 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -0.876 -1.973 4.776 1.00 0.00 H new ATOM 0 HD21 LEU A 13 0.962 -4.407 5.446 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -0.741 -4.610 4.970 1.00 0.00 H new ATOM 0 HD23 LEU A 13 0.543 -5.434 4.055 1.00 0.00 H new ATOM 226 N VAL A 14 -1.668 -4.221 -0.282 1.00 0.00 N ATOM 227 CA VAL A 14 -2.712 -4.299 -1.289 1.00 0.00 C ATOM 228 C VAL A 14 -3.090 -5.766 -1.512 1.00 0.00 C ATOM 229 O VAL A 14 -4.197 -6.065 -1.957 1.00 0.00 O ATOM 230 CB VAL A 14 -2.258 -3.599 -2.570 1.00 0.00 C ATOM 231 CG1 VAL A 14 -2.107 -2.092 -2.346 1.00 0.00 C ATOM 232 CG2 VAL A 14 -0.958 -4.207 -3.098 1.00 0.00 C ATOM 0 H VAL A 14 -0.943 -3.529 -0.472 1.00 0.00 H new ATOM 0 HA VAL A 14 -3.608 -3.779 -0.951 1.00 0.00 H new ATOM 0 HB VAL A 14 -3.029 -3.751 -3.326 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -1.783 -1.617 -3.272 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -3.065 -1.672 -2.039 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -1.365 -1.912 -1.568 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -0.658 -3.690 -4.010 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -0.175 -4.101 -2.347 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -1.112 -5.264 -3.314 1.00 0.00 H new ATOM 242 N GLN A 15 -2.148 -6.641 -1.193 1.00 0.00 N ATOM 243 CA GLN A 15 -2.367 -8.068 -1.351 1.00 0.00 C ATOM 244 C GLN A 15 -3.264 -8.596 -0.229 1.00 0.00 C ATOM 245 O GLN A 15 -4.325 -9.160 -0.491 1.00 0.00 O ATOM 246 CB GLN A 15 -1.039 -8.826 -1.396 1.00 0.00 C ATOM 247 CG GLN A 15 0.144 -7.858 -1.393 1.00 0.00 C ATOM 248 CD GLN A 15 1.440 -8.575 -1.777 1.00 0.00 C ATOM 249 OE1 GLN A 15 2.149 -9.119 -0.946 1.00 0.00 O ATOM 250 NE2 GLN A 15 1.708 -8.546 -3.080 1.00 0.00 N ATOM 0 H GLN A 15 -1.231 -6.389 -0.826 1.00 0.00 H new ATOM 0 HA GLN A 15 -2.873 -8.234 -2.302 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -0.969 -9.495 -0.538 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -1.002 -9.449 -2.290 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -0.046 -7.044 -2.092 1.00 0.00 H new ATOM 0 HG3 GLN A 15 0.250 -7.411 -0.404 1.00 0.00 H new ATOM 0 HE21 GLN A 15 1.071 -8.073 -3.721 1.00 0.00 H new ATOM 0 HE22 GLN A 15 2.550 -8.997 -3.438 1.00 0.00 H new ATOM 259 N ALA A 16 -2.804 -8.394 0.997 1.00 0.00 N ATOM 260 CA ALA A 16 -3.550 -8.842 2.160 1.00 0.00 C ATOM 261 C ALA A 16 -4.701 -7.870 2.428 1.00 0.00 C ATOM 262 O ALA A 16 -5.565 -8.141 3.260 1.00 0.00 O ATOM 263 CB ALA A 16 -2.603 -8.970 3.356 1.00 0.00 C ATOM 0 H ALA A 16 -1.923 -7.926 1.210 1.00 0.00 H new ATOM 0 HA ALA A 16 -3.985 -9.826 1.982 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -3.163 -9.306 4.229 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.821 -9.694 3.125 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -2.150 -8.001 3.567 1.00 0.00 H new ATOM 269 N ASN A 17 -4.675 -6.760 1.706 1.00 0.00 N ATOM 270 CA ASN A 17 -5.706 -5.747 1.855 1.00 0.00 C ATOM 271 C ASN A 17 -6.800 -5.983 0.813 1.00 0.00 C ATOM 272 O ASN A 17 -7.969 -5.680 1.054 1.00 0.00 O ATOM 273 CB ASN A 17 -5.136 -4.344 1.634 1.00 0.00 C ATOM 274 CG ASN A 17 -4.186 -3.954 2.767 1.00 0.00 C ATOM 275 OD1 ASN A 17 -3.198 -4.823 2.968 1.00 0.00 O flip ATOM 276 ND2 ASN A 17 -4.338 -2.932 3.415 1.00 0.00 N flip ATOM 0 H ASN A 17 -3.957 -6.540 1.016 1.00 0.00 H new ATOM 0 HA ASN A 17 -6.105 -5.818 2.867 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -4.606 -4.309 0.682 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -5.950 -3.622 1.573 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -5.118 -2.308 3.208 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -3.685 -2.701 4.164 1.00 0.00 H new ATOM 283 N GLU A 18 -6.385 -6.519 -0.325 1.00 0.00 N ATOM 284 CA GLU A 18 -7.316 -6.798 -1.406 1.00 0.00 C ATOM 285 C GLU A 18 -7.352 -5.628 -2.391 1.00 0.00 C ATOM 286 O GLU A 18 -7.973 -5.722 -3.448 1.00 0.00 O ATOM 287 CB GLU A 18 -8.714 -7.099 -0.861 1.00 0.00 C ATOM 288 CG GLU A 18 -9.645 -5.898 -1.046 1.00 0.00 C ATOM 289 CD GLU A 18 -11.046 -6.204 -0.515 1.00 0.00 C ATOM 290 OE1 GLU A 18 -11.705 -5.243 -0.062 1.00 0.00 O ATOM 291 OE2 GLU A 18 -11.429 -7.393 -0.575 1.00 0.00 O ATOM 0 H GLU A 18 -5.416 -6.768 -0.523 1.00 0.00 H new ATOM 0 HA GLU A 18 -6.970 -7.684 -1.938 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -9.129 -7.967 -1.373 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -8.649 -7.354 0.197 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -9.236 -5.032 -0.525 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -9.702 -5.637 -2.103 1.00 0.00 H new