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= -3.16! C(o=-3.2!,f=-3.5!) USER MOD Single : A 17 ASN : amide:sc= -7.63! C(o=-7.6!,f=-5.1!) USER MOD ----------------------------------------------------------------- ATOM 137 N GLU A 9 5.260 -1.151 0.718 1.00 0.00 N ATOM 138 CA GLU A 9 4.273 -1.416 1.752 1.00 0.00 C ATOM 139 C GLU A 9 2.861 -1.344 1.170 1.00 0.00 C ATOM 140 O GLU A 9 1.888 -1.669 1.848 1.00 0.00 O ATOM 141 CB GLU A 9 4.434 -0.446 2.924 1.00 0.00 C ATOM 142 CG GLU A 9 5.683 0.420 2.751 1.00 0.00 C ATOM 143 CD GLU A 9 6.081 1.076 4.075 1.00 0.00 C ATOM 144 OE1 GLU A 9 5.902 0.409 5.117 1.00 0.00 O ATOM 145 OE2 GLU A 9 6.557 2.231 4.016 1.00 0.00 O ATOM 0 HA GLU A 9 4.436 -2.424 2.132 1.00 0.00 H new ATOM 0 HB2 GLU A 9 3.553 0.191 2.997 1.00 0.00 H new ATOM 0 HB3 GLU A 9 4.501 -1.005 3.857 1.00 0.00 H new ATOM 0 HG2 GLU A 9 6.506 -0.192 2.382 1.00 0.00 H new ATOM 0 HG3 GLU A 9 5.496 1.189 2.001 1.00 0.00 H new ATOM 153 N ASP A 10 2.793 -0.917 -0.083 1.00 0.00 N ATOM 154 CA ASP A 10 1.516 -0.798 -0.765 1.00 0.00 C ATOM 155 C ASP A 10 1.329 -1.992 -1.703 1.00 0.00 C ATOM 156 O ASP A 10 0.216 -2.270 -2.147 1.00 0.00 O ATOM 157 CB ASP A 10 1.456 0.478 -1.607 1.00 0.00 C ATOM 158 CG ASP A 10 0.130 0.716 -2.329 1.00 0.00 C ATOM 159 OD1 ASP A 10 -0.911 0.349 -1.742 1.00 0.00 O ATOM 160 OD2 ASP A 10 0.184 1.260 -3.453 1.00 0.00 O ATOM 0 H ASP A 10 3.602 -0.649 -0.643 1.00 0.00 H new ATOM 0 HA ASP A 10 0.733 -0.767 -0.008 1.00 0.00 H new ATOM 0 HB2 ASP A 10 1.658 1.332 -0.960 1.00 0.00 H new ATOM 0 HB3 ASP A 10 2.255 0.444 -2.348 1.00 0.00 H new ATOM 166 N LYS A 11 2.437 -2.665 -1.977 1.00 0.00 N ATOM 167 CA LYS A 11 2.410 -3.824 -2.855 1.00 0.00 C ATOM 168 C LYS A 11 2.282 -5.095 -2.011 1.00 0.00 C ATOM 169 O LYS A 11 1.811 -6.122 -2.498 1.00 0.00 O ATOM 170 CB LYS A 11 3.627 -3.822 -3.783 1.00 0.00 C ATOM 171 CG LYS A 11 4.247 -2.426 -3.868 1.00 0.00 C ATOM 172 CD LYS A 11 4.258 -1.918 -5.312 1.00 0.00 C ATOM 173 CE LYS A 11 3.824 -0.454 -5.381 1.00 0.00 C ATOM 174 NZ LYS A 11 4.453 0.218 -6.541 1.00 0.00 N ATOM 0 H LYS A 11 3.358 -2.431 -1.607 1.00 0.00 H new ATOM 0 HA LYS A 11 1.539 -3.786 -3.509 1.00 0.00 H new ATOM 0 HB2 LYS A 11 4.369 -4.532 -3.418 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.331 -4.154 -4.778 1.00 0.00 H new ATOM 0 HG2 LYS A 11 3.684 -1.735 -3.240 1.00 0.00 H new ATOM 0 HG3 LYS A 11 5.265 -2.452 -3.480 1.00 0.00 H new ATOM 0 HD2 LYS A 11 5.259 -2.025 -5.731 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.591 -2.528 -5.921 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.739 -0.394 -5.462 1.00 0.00 H new ATOM 0 HE3 LYS A 11 4.104 0.058 -4.460 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 4.148 1.212 -6.574 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 5.488 0.176 -6.447 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 4.165 -0.261 -7.418 1.00 0.00 H new ATOM 188 N ILE A 12 2.708 -4.983 -0.762 1.00 0.00 N ATOM 189 CA ILE A 12 2.646 -6.110 0.152 1.00 0.00 C ATOM 190 C ILE A 12 1.347 -6.038 0.957 1.00 0.00 C ATOM 191 O ILE A 12 0.914 -7.034 1.534 1.00 0.00 O ATOM 192 CB ILE A 12 3.905 -6.163 1.023 1.00 0.00 C ATOM 193 CG1 ILE A 12 4.058 -4.882 1.844 1.00 0.00 C ATOM 194 CG2 ILE A 12 5.146 -6.453 0.174 1.00 0.00 C ATOM 195 CD1 ILE A 12 3.132 -4.897 3.063 1.00 0.00 C ATOM 0 H ILE A 12 3.097 -4.129 -0.362 1.00 0.00 H new ATOM 0 HA ILE A 12 2.628 -7.049 -0.402 1.00 0.00 H new ATOM 0 HB ILE A 12 3.798 -6.986 1.729 1.00 0.00 H new ATOM 0 HG12 ILE A 12 5.093 -4.776 2.170 1.00 0.00 H new ATOM 0 HG13 ILE A 12 3.830 -4.017 1.221 1.00 0.00 H new ATOM 0 HG21 ILE A 12 6.026 -6.485 0.816 1.00 0.00 H new ATOM 0 HG22 ILE A 12 5.027 -7.413 -0.328 1.00 0.00 H new ATOM 0 HG23 ILE A 12 5.269 -5.667 -0.571 1.00 0.00 H new ATOM 0 HD11 ILE A 12 3.261 -3.975 3.629 1.00 0.00 H new ATOM 0 HD12 ILE A 12 2.097 -4.978 2.732 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.378 -5.749 3.697 1.00 0.00 H new ATOM 207 N LEU A 13 0.760 -4.849 0.969 1.00 0.00 N ATOM 208 CA LEU A 13 -0.480 -4.635 1.693 1.00 0.00 C ATOM 209 C LEU A 13 -1.663 -4.888 0.755 1.00 0.00 C ATOM 210 O LEU A 13 -2.528 -5.712 1.046 1.00 0.00 O ATOM 211 CB LEU A 13 -0.492 -3.248 2.338 1.00 0.00 C ATOM 212 CG LEU A 13 0.415 -3.067 3.556 1.00 0.00 C ATOM 213 CD1 LEU A 13 0.263 -1.667 4.151 1.00 0.00 C ATOM 214 CD2 LEU A 13 0.163 -4.163 4.595 1.00 0.00 C ATOM 0 H LEU A 13 1.121 -4.025 0.489 1.00 0.00 H new ATOM 0 HA LEU A 13 -0.568 -5.344 2.516 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.204 -2.516 1.584 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.515 -3.016 2.634 1.00 0.00 H new ATOM 0 HG LEU A 13 1.450 -3.166 3.228 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.919 -1.566 5.016 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.532 -0.922 3.402 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -0.771 -1.513 4.460 1.00 0.00 H new ATOM 0 HD21 LEU A 13 0.821 -4.011 5.451 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -0.876 -4.121 4.923 1.00 0.00 H new ATOM 0 HD23 LEU A 13 0.364 -5.138 4.151 1.00 0.00 H new ATOM 226 N VAL A 14 -1.662 -4.161 -0.354 1.00 0.00 N ATOM 227 CA VAL A 14 -2.723 -4.295 -1.337 1.00 0.00 C ATOM 228 C VAL A 14 -3.121 -5.769 -1.455 1.00 0.00 C ATOM 229 O VAL A 14 -4.248 -6.083 -1.837 1.00 0.00 O ATOM 230 CB VAL A 14 -2.283 -3.687 -2.669 1.00 0.00 C ATOM 231 CG1 VAL A 14 -2.912 -4.432 -3.848 1.00 0.00 C ATOM 232 CG2 VAL A 14 -2.613 -2.194 -2.727 1.00 0.00 C ATOM 0 H VAL A 14 -0.943 -3.478 -0.593 1.00 0.00 H new ATOM 0 HA VAL A 14 -3.608 -3.743 -1.020 1.00 0.00 H new ATOM 0 HB VAL A 14 -1.201 -3.795 -2.743 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -2.582 -3.979 -4.783 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -2.605 -5.477 -3.823 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -3.998 -4.371 -3.779 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -2.289 -1.787 -3.685 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -3.689 -2.055 -2.618 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -2.096 -1.676 -1.919 1.00 0.00 H new ATOM 242 N GLN A 15 -2.173 -6.632 -1.121 1.00 0.00 N ATOM 243 CA GLN A 15 -2.411 -8.064 -1.184 1.00 0.00 C ATOM 244 C GLN A 15 -3.287 -8.510 -0.012 1.00 0.00 C ATOM 245 O GLN A 15 -4.357 -9.083 -0.215 1.00 0.00 O ATOM 246 CB GLN A 15 -1.092 -8.837 -1.206 1.00 0.00 C ATOM 247 CG GLN A 15 0.096 -7.892 -1.407 1.00 0.00 C ATOM 248 CD GLN A 15 1.326 -8.655 -1.901 1.00 0.00 C ATOM 249 OE1 GLN A 15 1.715 -8.577 -3.055 1.00 0.00 O ATOM 250 NE2 GLN A 15 1.917 -9.394 -0.965 1.00 0.00 N ATOM 0 H GLN A 15 -1.240 -6.368 -0.806 1.00 0.00 H new ATOM 0 HA GLN A 15 -2.940 -8.284 -2.111 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -0.972 -9.384 -0.271 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -1.113 -9.576 -2.007 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -0.169 -7.117 -2.126 1.00 0.00 H new ATOM 0 HG3 GLN A 15 0.328 -7.389 -0.468 1.00 0.00 H new ATOM 0 HE21 GLN A 15 1.539 -9.415 -0.018 1.00 0.00 H new ATOM 0 HE22 GLN A 15 2.747 -9.940 -1.195 1.00 0.00 H new ATOM 259 N ALA A 16 -2.803 -8.229 1.189 1.00 0.00 N ATOM 260 CA ALA A 16 -3.529 -8.593 2.393 1.00 0.00 C ATOM 261 C ALA A 16 -4.683 -7.613 2.605 1.00 0.00 C ATOM 262 O ALA A 16 -5.531 -7.823 3.471 1.00 0.00 O ATOM 263 CB ALA A 16 -2.565 -8.624 3.581 1.00 0.00 C ATOM 0 H ALA A 16 -1.916 -7.753 1.354 1.00 0.00 H new ATOM 0 HA ALA A 16 -3.958 -9.590 2.295 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -3.110 -8.897 4.485 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.781 -9.358 3.394 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -2.117 -7.639 3.711 1.00 0.00 H new ATOM 269 N ASN A 17 -4.680 -6.561 1.797 1.00 0.00 N ATOM 270 CA ASN A 17 -5.716 -5.547 1.884 1.00 0.00 C ATOM 271 C ASN A 17 -6.795 -5.835 0.838 1.00 0.00 C ATOM 272 O ASN A 17 -7.970 -5.542 1.056 1.00 0.00 O ATOM 273 CB ASN A 17 -5.148 -4.154 1.607 1.00 0.00 C ATOM 274 CG ASN A 17 -4.190 -3.719 2.719 1.00 0.00 C ATOM 275 OD1 ASN A 17 -4.366 -2.699 3.362 1.00 0.00 O ATOM 276 ND2 ASN A 17 -3.170 -4.552 2.908 1.00 0.00 N ATOM 0 H ASN A 17 -3.976 -6.390 1.079 1.00 0.00 H new ATOM 0 HA ASN A 17 -6.130 -5.573 2.892 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -4.624 -4.155 0.651 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -5.963 -3.435 1.523 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -2.475 -4.353 3.628 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -3.083 -5.390 2.333 1.00 0.00 H new ATOM 283 N GLU A 18 -6.357 -6.405 -0.274 1.00 0.00 N ATOM 284 CA GLU A 18 -7.271 -6.736 -1.354 1.00 0.00 C ATOM 285 C GLU A 18 -7.308 -5.605 -2.384 1.00 0.00 C ATOM 286 O GLU A 18 -7.886 -5.757 -3.458 1.00 0.00 O ATOM 287 CB GLU A 18 -8.672 -7.033 -0.816 1.00 0.00 C ATOM 288 CG GLU A 18 -9.617 -5.855 -1.062 1.00 0.00 C ATOM 289 CD GLU A 18 -11.017 -6.154 -0.528 1.00 0.00 C ATOM 290 OE1 GLU A 18 -11.353 -7.357 -0.455 1.00 0.00 O ATOM 291 OE2 GLU A 18 -11.723 -5.174 -0.205 1.00 0.00 O ATOM 0 H GLU A 18 -5.382 -6.646 -0.451 1.00 0.00 H new ATOM 0 HA GLU A 18 -6.908 -7.638 -1.846 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -9.068 -7.927 -1.297 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -8.618 -7.243 0.252 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -9.223 -4.961 -0.578 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -9.669 -5.643 -2.130 1.00 0.00 H new