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= -0.395 X(o=-0.4,f=-0.43) USER MOD Single : A 17 ASN : amide:sc= -8.17! C(o=-8.2!,f=-3.8!) USER MOD ----------------------------------------------------------------- ATOM 137 N GLU A 9 5.163 -0.898 0.445 1.00 0.00 N ATOM 138 CA GLU A 9 4.306 -1.157 1.589 1.00 0.00 C ATOM 139 C GLU A 9 2.834 -1.093 1.176 1.00 0.00 C ATOM 140 O GLU A 9 1.960 -1.554 1.909 1.00 0.00 O ATOM 141 CB GLU A 9 4.598 -0.174 2.727 1.00 0.00 C ATOM 142 CG GLU A 9 3.346 0.622 3.099 1.00 0.00 C ATOM 143 CD GLU A 9 3.611 1.527 4.304 1.00 0.00 C ATOM 144 OE1 GLU A 9 4.400 1.100 5.171 1.00 0.00 O ATOM 145 OE2 GLU A 9 3.015 2.626 4.329 1.00 0.00 O ATOM 0 HA GLU A 9 4.517 -2.161 1.956 1.00 0.00 H new ATOM 0 HB2 GLU A 9 4.959 -0.719 3.599 1.00 0.00 H new ATOM 0 HB3 GLU A 9 5.392 0.510 2.427 1.00 0.00 H new ATOM 0 HG2 GLU A 9 3.028 1.226 2.249 1.00 0.00 H new ATOM 0 HG3 GLU A 9 2.529 -0.063 3.326 1.00 0.00 H new ATOM 153 N ASP A 10 2.606 -0.520 0.005 1.00 0.00 N ATOM 154 CA ASP A 10 1.254 -0.392 -0.515 1.00 0.00 C ATOM 155 C ASP A 10 0.975 -1.541 -1.486 1.00 0.00 C ATOM 156 O ASP A 10 -0.181 -1.833 -1.791 1.00 0.00 O ATOM 157 CB ASP A 10 1.082 0.923 -1.278 1.00 0.00 C ATOM 158 CG ASP A 10 -0.363 1.412 -1.404 1.00 0.00 C ATOM 159 OD1 ASP A 10 -0.676 2.432 -0.753 1.00 0.00 O ATOM 160 OD2 ASP A 10 -1.123 0.754 -2.148 1.00 0.00 O ATOM 0 H ASP A 10 3.334 -0.139 -0.600 1.00 0.00 H new ATOM 0 HA ASP A 10 0.564 -0.414 0.328 1.00 0.00 H new ATOM 0 HB2 ASP A 10 1.669 1.695 -0.780 1.00 0.00 H new ATOM 0 HB3 ASP A 10 1.498 0.803 -2.278 1.00 0.00 H new ATOM 166 N LYS A 11 2.051 -2.164 -1.941 1.00 0.00 N ATOM 167 CA LYS A 11 1.935 -3.276 -2.870 1.00 0.00 C ATOM 168 C LYS A 11 1.949 -4.592 -2.089 1.00 0.00 C ATOM 169 O LYS A 11 1.449 -5.608 -2.569 1.00 0.00 O ATOM 170 CB LYS A 11 3.018 -3.189 -3.947 1.00 0.00 C ATOM 171 CG LYS A 11 3.445 -1.738 -4.179 1.00 0.00 C ATOM 172 CD LYS A 11 2.965 -1.238 -5.544 1.00 0.00 C ATOM 173 CE LYS A 11 2.519 0.224 -5.464 1.00 0.00 C ATOM 174 NZ LYS A 11 3.088 1.000 -6.588 1.00 0.00 N ATOM 0 H LYS A 11 3.008 -1.921 -1.684 1.00 0.00 H new ATOM 0 HA LYS A 11 0.984 -3.231 -3.401 1.00 0.00 H new ATOM 0 HB2 LYS A 11 3.882 -3.783 -3.648 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.645 -3.615 -4.878 1.00 0.00 H new ATOM 0 HG2 LYS A 11 3.037 -1.104 -3.391 1.00 0.00 H new ATOM 0 HG3 LYS A 11 4.531 -1.661 -4.120 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.767 -1.338 -6.275 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.138 -1.856 -5.892 1.00 0.00 H new ATOM 0 HE2 LYS A 11 1.431 0.281 -5.489 1.00 0.00 H new ATOM 0 HE3 LYS A 11 2.839 0.657 -4.516 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 2.776 1.990 -6.520 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 4.126 0.960 -6.547 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 2.762 0.596 -7.489 1.00 0.00 H new ATOM 188 N ILE A 12 2.526 -4.530 -0.897 1.00 0.00 N ATOM 189 CA ILE A 12 2.610 -5.703 -0.045 1.00 0.00 C ATOM 190 C ILE A 12 1.395 -5.741 0.885 1.00 0.00 C ATOM 191 O ILE A 12 1.044 -6.797 1.408 1.00 0.00 O ATOM 192 CB ILE A 12 3.951 -5.733 0.693 1.00 0.00 C ATOM 193 CG1 ILE A 12 4.119 -4.494 1.575 1.00 0.00 C ATOM 194 CG2 ILE A 12 5.113 -5.900 -0.288 1.00 0.00 C ATOM 195 CD1 ILE A 12 3.332 -4.639 2.880 1.00 0.00 C ATOM 0 H ILE A 12 2.940 -3.685 -0.502 1.00 0.00 H new ATOM 0 HA ILE A 12 2.581 -6.613 -0.645 1.00 0.00 H new ATOM 0 HB ILE A 12 3.959 -6.601 1.352 1.00 0.00 H new ATOM 0 HG12 ILE A 12 5.175 -4.342 1.798 1.00 0.00 H new ATOM 0 HG13 ILE A 12 3.777 -3.610 1.036 1.00 0.00 H new ATOM 0 HG21 ILE A 12 6.054 -5.918 0.262 1.00 0.00 H new ATOM 0 HG22 ILE A 12 4.995 -6.835 -0.836 1.00 0.00 H new ATOM 0 HG23 ILE A 12 5.119 -5.066 -0.990 1.00 0.00 H new ATOM 0 HD11 ILE A 12 3.468 -3.745 3.488 1.00 0.00 H new ATOM 0 HD12 ILE A 12 2.273 -4.766 2.654 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.693 -5.509 3.428 1.00 0.00 H new ATOM 207 N LEU A 13 0.789 -4.577 1.061 1.00 0.00 N ATOM 208 CA LEU A 13 -0.380 -4.466 1.918 1.00 0.00 C ATOM 209 C LEU A 13 -1.638 -4.769 1.102 1.00 0.00 C ATOM 210 O LEU A 13 -2.402 -5.669 1.443 1.00 0.00 O ATOM 211 CB LEU A 13 -0.410 -3.100 2.607 1.00 0.00 C ATOM 212 CG LEU A 13 0.558 -2.919 3.779 1.00 0.00 C ATOM 213 CD1 LEU A 13 0.384 -1.543 4.427 1.00 0.00 C ATOM 214 CD2 LEU A 13 0.406 -4.054 4.795 1.00 0.00 C ATOM 0 H LEU A 13 1.084 -3.703 0.626 1.00 0.00 H new ATOM 0 HA LEU A 13 -0.335 -5.203 2.720 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.194 -2.334 1.862 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.423 -2.919 2.967 1.00 0.00 H new ATOM 0 HG LEU A 13 1.576 -2.966 3.392 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.083 -1.440 5.257 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.580 -0.766 3.689 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -0.636 -1.442 4.798 1.00 0.00 H new ATOM 0 HD21 LEU A 13 1.105 -3.902 5.618 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -0.613 -4.062 5.181 1.00 0.00 H new ATOM 0 HD23 LEU A 13 0.618 -5.007 4.310 1.00 0.00 H new ATOM 226 N VAL A 14 -1.813 -3.999 0.037 1.00 0.00 N ATOM 227 CA VAL A 14 -2.965 -4.175 -0.831 1.00 0.00 C ATOM 228 C VAL A 14 -3.269 -5.667 -0.973 1.00 0.00 C ATOM 229 O VAL A 14 -4.410 -6.051 -1.224 1.00 0.00 O ATOM 230 CB VAL A 14 -2.718 -3.485 -2.175 1.00 0.00 C ATOM 231 CG1 VAL A 14 -3.447 -4.211 -3.305 1.00 0.00 C ATOM 232 CG2 VAL A 14 -3.122 -2.011 -2.118 1.00 0.00 C ATOM 0 H VAL A 14 -1.177 -3.253 -0.244 1.00 0.00 H new ATOM 0 HA VAL A 14 -3.846 -3.704 -0.395 1.00 0.00 H new ATOM 0 HB VAL A 14 -1.649 -3.530 -2.383 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -3.255 -3.701 -4.249 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -3.088 -5.238 -3.368 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -4.518 -4.213 -3.105 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -2.936 -1.545 -3.086 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -4.182 -1.933 -1.876 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -2.536 -1.503 -1.352 1.00 0.00 H new ATOM 242 N GLN A 15 -2.228 -6.469 -0.804 1.00 0.00 N ATOM 243 CA GLN A 15 -2.370 -7.911 -0.910 1.00 0.00 C ATOM 244 C GLN A 15 -3.250 -8.443 0.224 1.00 0.00 C ATOM 245 O GLN A 15 -4.222 -9.154 -0.021 1.00 0.00 O ATOM 246 CB GLN A 15 -1.002 -8.598 -0.912 1.00 0.00 C ATOM 247 CG GLN A 15 0.077 -7.667 -1.464 1.00 0.00 C ATOM 248 CD GLN A 15 1.121 -8.451 -2.263 1.00 0.00 C ATOM 249 OE1 GLN A 15 1.228 -8.337 -3.473 1.00 0.00 O ATOM 250 NE2 GLN A 15 1.882 -9.250 -1.521 1.00 0.00 N ATOM 0 H GLN A 15 -1.283 -6.148 -0.594 1.00 0.00 H new ATOM 0 HA GLN A 15 -2.856 -8.140 -1.858 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -0.742 -8.901 0.102 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -1.048 -9.505 -1.514 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -0.381 -6.911 -2.101 1.00 0.00 H new ATOM 0 HG3 GLN A 15 0.563 -7.140 -0.643 1.00 0.00 H new ATOM 0 HE21 GLN A 15 1.739 -9.298 -0.512 1.00 0.00 H new ATOM 0 HE22 GLN A 15 2.609 -9.815 -1.961 1.00 0.00 H new ATOM 259 N ALA A 16 -2.873 -8.076 1.441 1.00 0.00 N ATOM 260 CA ALA A 16 -3.617 -8.508 2.614 1.00 0.00 C ATOM 261 C ALA A 16 -4.972 -7.798 2.644 1.00 0.00 C ATOM 262 O ALA A 16 -5.856 -8.174 3.412 1.00 0.00 O ATOM 263 CB ALA A 16 -2.788 -8.236 3.870 1.00 0.00 C ATOM 0 H ALA A 16 -2.065 -7.486 1.640 1.00 0.00 H new ATOM 0 HA ALA A 16 -3.809 -9.580 2.575 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -3.344 -8.559 4.750 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.849 -8.786 3.812 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -2.580 -7.169 3.944 1.00 0.00 H new ATOM 269 N ASN A 17 -5.091 -6.785 1.799 1.00 0.00 N ATOM 270 CA ASN A 17 -6.324 -6.018 1.719 1.00 0.00 C ATOM 271 C ASN A 17 -7.249 -6.658 0.682 1.00 0.00 C ATOM 272 O ASN A 17 -8.469 -6.646 0.844 1.00 0.00 O ATOM 273 CB ASN A 17 -6.049 -4.579 1.284 1.00 0.00 C ATOM 274 CG ASN A 17 -5.197 -3.845 2.322 1.00 0.00 C ATOM 275 OD1 ASN A 17 -5.695 -3.200 3.230 1.00 0.00 O ATOM 276 ND2 ASN A 17 -3.887 -3.978 2.137 1.00 0.00 N ATOM 0 H ASN A 17 -4.355 -6.477 1.164 1.00 0.00 H new ATOM 0 HA ASN A 17 -6.785 -6.013 2.707 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -5.537 -4.578 0.322 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -6.992 -4.051 1.144 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -3.233 -3.526 2.776 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -3.536 -4.533 1.356 1.00 0.00 H new ATOM 283 N GLU A 18 -6.635 -7.199 -0.359 1.00 0.00 N ATOM 284 CA GLU A 18 -7.389 -7.842 -1.421 1.00 0.00 C ATOM 285 C GLU A 18 -7.605 -6.869 -2.582 1.00 0.00 C ATOM 286 O GLU A 18 -7.977 -7.281 -3.681 1.00 0.00 O ATOM 287 CB GLU A 18 -8.724 -8.378 -0.900 1.00 0.00 C ATOM 288 CG GLU A 18 -9.878 -7.451 -1.292 1.00 0.00 C ATOM 289 CD GLU A 18 -11.198 -7.938 -0.694 1.00 0.00 C ATOM 290 OE1 GLU A 18 -12.039 -7.064 -0.390 1.00 0.00 O ATOM 291 OE2 GLU A 18 -11.339 -9.172 -0.555 1.00 0.00 O ATOM 0 H GLU A 18 -5.623 -7.205 -0.490 1.00 0.00 H new ATOM 0 HA GLU A 18 -6.812 -8.692 -1.786 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -8.901 -9.375 -1.302 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -8.683 -8.474 0.185 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -9.670 -6.438 -0.946 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -9.961 -7.406 -2.378 1.00 0.00 H new