USER MOD reduce.3.24.130724 H: found=0, std=0, add=78, rem=0, adj=0 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= -4.01! C(o=-4!,f=-4!) USER MOD Single : A 17 ASN : amide:sc= -8.57! C(o=-8.6!,f=-5.5!) USER MOD ----------------------------------------------------------------- ATOM 137 N GLU A 9 5.169 -1.062 0.870 1.00 0.00 N ATOM 138 CA GLU A 9 4.191 -1.392 1.892 1.00 0.00 C ATOM 139 C GLU A 9 2.776 -1.334 1.313 1.00 0.00 C ATOM 140 O GLU A 9 1.818 -1.748 1.962 1.00 0.00 O ATOM 141 CB GLU A 9 4.326 -0.463 3.100 1.00 0.00 C ATOM 142 CG GLU A 9 5.666 0.276 3.078 1.00 0.00 C ATOM 143 CD GLU A 9 6.026 0.803 4.467 1.00 0.00 C ATOM 144 OE1 GLU A 9 6.786 1.795 4.519 1.00 0.00 O ATOM 145 OE2 GLU A 9 5.532 0.203 5.448 1.00 0.00 O ATOM 0 HA GLU A 9 4.381 -2.410 2.233 1.00 0.00 H new ATOM 0 HB2 GLU A 9 3.509 0.259 3.101 1.00 0.00 H new ATOM 0 HB3 GLU A 9 4.241 -1.042 4.020 1.00 0.00 H new ATOM 0 HG2 GLU A 9 6.449 -0.395 2.726 1.00 0.00 H new ATOM 0 HG3 GLU A 9 5.616 1.105 2.373 1.00 0.00 H new ATOM 153 N ASP A 10 2.691 -0.816 0.096 1.00 0.00 N ATOM 154 CA ASP A 10 1.409 -0.699 -0.580 1.00 0.00 C ATOM 155 C ASP A 10 1.246 -1.862 -1.561 1.00 0.00 C ATOM 156 O ASP A 10 0.139 -2.148 -2.012 1.00 0.00 O ATOM 157 CB ASP A 10 1.324 0.605 -1.374 1.00 0.00 C ATOM 158 CG ASP A 10 -0.006 0.837 -2.096 1.00 0.00 C ATOM 159 OD1 ASP A 10 0.037 0.958 -3.339 1.00 0.00 O ATOM 160 OD2 ASP A 10 -1.035 0.885 -1.387 1.00 0.00 O ATOM 0 H ASP A 10 3.488 -0.473 -0.439 1.00 0.00 H new ATOM 0 HA ASP A 10 0.625 -0.712 0.177 1.00 0.00 H new ATOM 0 HB2 ASP A 10 1.502 1.439 -0.695 1.00 0.00 H new ATOM 0 HB3 ASP A 10 2.127 0.617 -2.111 1.00 0.00 H new ATOM 166 N LYS A 11 2.367 -2.502 -1.862 1.00 0.00 N ATOM 167 CA LYS A 11 2.362 -3.627 -2.782 1.00 0.00 C ATOM 168 C LYS A 11 2.252 -4.929 -1.985 1.00 0.00 C ATOM 169 O LYS A 11 1.795 -5.945 -2.509 1.00 0.00 O ATOM 170 CB LYS A 11 3.582 -3.571 -3.704 1.00 0.00 C ATOM 171 CG LYS A 11 4.173 -2.161 -3.745 1.00 0.00 C ATOM 172 CD LYS A 11 4.168 -1.605 -5.170 1.00 0.00 C ATOM 173 CE LYS A 11 3.693 -0.151 -5.191 1.00 0.00 C ATOM 174 NZ LYS A 11 4.281 0.571 -6.341 1.00 0.00 N ATOM 0 H LYS A 11 3.284 -2.263 -1.485 1.00 0.00 H new ATOM 0 HA LYS A 11 1.493 -3.579 -3.439 1.00 0.00 H new ATOM 0 HB2 LYS A 11 4.337 -4.276 -3.357 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.297 -3.879 -4.710 1.00 0.00 H new ATOM 0 HG2 LYS A 11 3.599 -1.503 -3.092 1.00 0.00 H new ATOM 0 HG3 LYS A 11 5.193 -2.179 -3.362 1.00 0.00 H new ATOM 0 HD2 LYS A 11 5.171 -1.670 -5.593 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.517 -2.213 -5.799 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.605 -0.119 -5.252 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.975 0.343 -4.261 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 3.948 1.556 -6.340 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 5.318 0.556 -6.267 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 3.991 0.109 -7.226 1.00 0.00 H new ATOM 188 N ILE A 12 2.680 -4.858 -0.734 1.00 0.00 N ATOM 189 CA ILE A 12 2.634 -6.019 0.140 1.00 0.00 C ATOM 190 C ILE A 12 1.327 -6.005 0.933 1.00 0.00 C ATOM 191 O ILE A 12 0.905 -7.034 1.461 1.00 0.00 O ATOM 192 CB ILE A 12 3.886 -6.078 1.018 1.00 0.00 C ATOM 193 CG1 ILE A 12 4.016 -4.815 1.873 1.00 0.00 C ATOM 194 CG2 ILE A 12 5.138 -6.328 0.174 1.00 0.00 C ATOM 195 CD1 ILE A 12 3.083 -4.877 3.086 1.00 0.00 C ATOM 0 H ILE A 12 3.060 -4.015 -0.304 1.00 0.00 H new ATOM 0 HA ILE A 12 2.640 -6.938 -0.447 1.00 0.00 H new ATOM 0 HB ILE A 12 3.784 -6.922 1.701 1.00 0.00 H new ATOM 0 HG12 ILE A 12 5.047 -4.702 2.208 1.00 0.00 H new ATOM 0 HG13 ILE A 12 3.779 -3.938 1.271 1.00 0.00 H new ATOM 0 HG21 ILE A 12 6.013 -6.365 0.823 1.00 0.00 H new ATOM 0 HG22 ILE A 12 5.037 -7.276 -0.354 1.00 0.00 H new ATOM 0 HG23 ILE A 12 5.257 -5.521 -0.549 1.00 0.00 H new ATOM 0 HD11 ILE A 12 3.194 -3.968 3.677 1.00 0.00 H new ATOM 0 HD12 ILE A 12 2.051 -4.965 2.747 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.339 -5.742 3.698 1.00 0.00 H new ATOM 207 N LEU A 13 0.720 -4.829 0.991 1.00 0.00 N ATOM 208 CA LEU A 13 -0.532 -4.668 1.712 1.00 0.00 C ATOM 209 C LEU A 13 -1.701 -4.915 0.756 1.00 0.00 C ATOM 210 O LEU A 13 -2.542 -5.777 1.009 1.00 0.00 O ATOM 211 CB LEU A 13 -0.581 -3.304 2.404 1.00 0.00 C ATOM 212 CG LEU A 13 0.298 -3.149 3.647 1.00 0.00 C ATOM 213 CD1 LEU A 13 0.111 -1.769 4.282 1.00 0.00 C ATOM 214 CD2 LEU A 13 0.039 -4.280 4.643 1.00 0.00 C ATOM 0 H LEU A 13 1.071 -3.979 0.551 1.00 0.00 H new ATOM 0 HA LEU A 13 -0.610 -5.407 2.510 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.291 -2.542 1.681 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.614 -3.099 2.686 1.00 0.00 H new ATOM 0 HG LEU A 13 1.342 -3.222 3.341 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.747 -1.685 5.163 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.384 -0.997 3.562 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -0.932 -1.641 4.573 1.00 0.00 H new ATOM 0 HD21 LEU A 13 0.676 -4.147 5.518 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -1.007 -4.263 4.949 1.00 0.00 H new ATOM 0 HD23 LEU A 13 0.263 -5.237 4.173 1.00 0.00 H new ATOM 226 N VAL A 14 -1.715 -4.145 -0.321 1.00 0.00 N ATOM 227 CA VAL A 14 -2.767 -4.269 -1.316 1.00 0.00 C ATOM 228 C VAL A 14 -3.116 -5.748 -1.501 1.00 0.00 C ATOM 229 O VAL A 14 -4.227 -6.080 -1.909 1.00 0.00 O ATOM 230 CB VAL A 14 -2.339 -3.588 -2.618 1.00 0.00 C ATOM 231 CG1 VAL A 14 -2.955 -4.289 -3.831 1.00 0.00 C ATOM 232 CG2 VAL A 14 -2.698 -2.102 -2.602 1.00 0.00 C ATOM 0 H VAL A 14 -1.015 -3.433 -0.527 1.00 0.00 H new ATOM 0 HA VAL A 14 -3.671 -3.761 -0.981 1.00 0.00 H new ATOM 0 HB VAL A 14 -1.255 -3.670 -2.699 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -2.635 -3.786 -4.743 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -2.627 -5.328 -3.856 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -4.042 -4.253 -3.759 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -2.383 -1.642 -3.538 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -3.776 -1.989 -2.487 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -2.191 -1.614 -1.769 1.00 0.00 H new ATOM 242 N GLN A 15 -2.144 -6.595 -1.192 1.00 0.00 N ATOM 243 CA GLN A 15 -2.334 -8.029 -1.318 1.00 0.00 C ATOM 244 C GLN A 15 -3.201 -8.554 -0.172 1.00 0.00 C ATOM 245 O GLN A 15 -4.244 -9.161 -0.406 1.00 0.00 O ATOM 246 CB GLN A 15 -0.990 -8.758 -1.367 1.00 0.00 C ATOM 247 CG GLN A 15 0.164 -7.769 -1.542 1.00 0.00 C ATOM 248 CD GLN A 15 1.412 -8.473 -2.079 1.00 0.00 C ATOM 249 OE1 GLN A 15 2.158 -9.110 -1.353 1.00 0.00 O ATOM 250 NE2 GLN A 15 1.598 -8.321 -3.388 1.00 0.00 N ATOM 0 H GLN A 15 -1.223 -6.315 -0.855 1.00 0.00 H new ATOM 0 HA GLN A 15 -2.851 -8.225 -2.257 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -0.848 -9.329 -0.449 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -0.989 -9.472 -2.190 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -0.133 -6.975 -2.227 1.00 0.00 H new ATOM 0 HG3 GLN A 15 0.391 -7.297 -0.586 1.00 0.00 H new ATOM 0 HE21 GLN A 15 0.935 -7.775 -3.937 1.00 0.00 H new ATOM 0 HE22 GLN A 15 2.404 -8.751 -3.842 1.00 0.00 H new ATOM 259 N ALA A 16 -2.737 -8.299 1.043 1.00 0.00 N ATOM 260 CA ALA A 16 -3.457 -8.738 2.225 1.00 0.00 C ATOM 261 C ALA A 16 -4.645 -7.805 2.471 1.00 0.00 C ATOM 262 O ALA A 16 -5.488 -8.079 3.322 1.00 0.00 O ATOM 263 CB ALA A 16 -2.499 -8.785 3.419 1.00 0.00 C ATOM 0 H ALA A 16 -1.871 -7.794 1.233 1.00 0.00 H new ATOM 0 HA ALA A 16 -3.851 -9.744 2.081 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -3.039 -9.115 4.306 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.688 -9.483 3.208 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -2.086 -7.791 3.594 1.00 0.00 H new ATOM 269 N ASN A 17 -4.673 -6.722 1.706 1.00 0.00 N ATOM 270 CA ASN A 17 -5.743 -5.746 1.829 1.00 0.00 C ATOM 271 C ASN A 17 -6.833 -6.061 0.802 1.00 0.00 C ATOM 272 O ASN A 17 -8.011 -5.812 1.048 1.00 0.00 O ATOM 273 CB ASN A 17 -5.232 -4.331 1.559 1.00 0.00 C ATOM 274 CG ASN A 17 -4.274 -3.874 2.660 1.00 0.00 C ATOM 275 OD1 ASN A 17 -4.453 -2.840 3.284 1.00 0.00 O ATOM 276 ND2 ASN A 17 -3.250 -4.698 2.864 1.00 0.00 N ATOM 0 H ASN A 17 -3.972 -6.500 0.999 1.00 0.00 H new ATOM 0 HA ASN A 17 -6.133 -5.799 2.845 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -4.724 -4.302 0.595 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -6.074 -3.642 1.496 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -2.555 -4.481 3.578 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -3.160 -5.547 2.306 1.00 0.00 H new ATOM 283 N GLU A 18 -6.399 -6.602 -0.326 1.00 0.00 N ATOM 284 CA GLU A 18 -7.324 -6.953 -1.391 1.00 0.00 C ATOM 285 C GLU A 18 -7.431 -5.807 -2.399 1.00 0.00 C ATOM 286 O GLU A 18 -8.065 -5.951 -3.443 1.00 0.00 O ATOM 287 CB GLU A 18 -8.698 -7.317 -0.827 1.00 0.00 C ATOM 288 CG GLU A 18 -9.695 -6.176 -1.029 1.00 0.00 C ATOM 289 CD GLU A 18 -11.072 -6.544 -0.474 1.00 0.00 C ATOM 290 OE1 GLU A 18 -11.768 -5.611 -0.019 1.00 0.00 O ATOM 291 OE2 GLU A 18 -11.397 -7.750 -0.519 1.00 0.00 O ATOM 0 H GLU A 18 -5.420 -6.806 -0.526 1.00 0.00 H new ATOM 0 HA GLU A 18 -6.936 -7.831 -1.908 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -9.068 -8.218 -1.316 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -8.610 -7.544 0.236 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -9.328 -5.277 -0.534 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -9.777 -5.944 -2.091 1.00 0.00 H new