USER MOD reduce.3.24.130724 H: found=0, std=0, add=90, 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 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 ASN : amide:sc= -1.81! C(o=-1.8!,f=-6.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.558 5.309 1.851 1.00 0.00 N ATOM 2 CA GLY A 1 2.183 4.933 0.553 1.00 0.00 C ATOM 3 C GLY A 1 3.520 4.238 0.813 1.00 0.00 C ATOM 4 O GLY A 1 4.537 4.877 0.997 1.00 0.00 O ATOM 0 H1 GLY A 1 0.649 5.782 1.674 1.00 0.00 H new ATOM 0 H2 GLY A 1 1.399 4.453 2.420 1.00 0.00 H new ATOM 0 H3 GLY A 1 2.190 5.955 2.366 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.520 4.272 -0.004 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.336 5.821 -0.060 1.00 0.00 H new ATOM 10 N GLU A 2 3.528 2.934 0.828 1.00 0.00 N ATOM 11 CA GLU A 2 4.801 2.200 1.073 1.00 0.00 C ATOM 12 C GLU A 2 5.124 1.329 -0.145 1.00 0.00 C ATOM 13 O GLU A 2 5.967 0.457 -0.091 1.00 0.00 O ATOM 14 CB GLU A 2 4.655 1.311 2.312 1.00 0.00 C ATOM 15 CG GLU A 2 4.322 2.175 3.533 1.00 0.00 C ATOM 16 CD GLU A 2 5.575 2.923 3.996 1.00 0.00 C ATOM 17 OE1 GLU A 2 6.106 3.694 3.212 1.00 0.00 O ATOM 18 OE2 GLU A 2 5.982 2.713 5.127 1.00 0.00 O ATOM 0 H GLU A 2 2.708 2.345 0.681 1.00 0.00 H new ATOM 0 HA GLU A 2 5.607 2.915 1.237 1.00 0.00 H new ATOM 0 HB2 GLU A 2 3.869 0.573 2.151 1.00 0.00 H new ATOM 0 HB3 GLU A 2 5.579 0.759 2.486 1.00 0.00 H new ATOM 0 HG2 GLU A 2 3.534 2.886 3.283 1.00 0.00 H new ATOM 0 HG3 GLU A 2 3.942 1.549 4.340 1.00 0.00 H new ATOM 59 N LEU A 5 8.571 2.380 -1.976 1.00 0.00 N ATOM 60 CA LEU A 5 9.729 1.835 -1.213 1.00 0.00 C ATOM 61 C LEU A 5 9.727 0.306 -1.285 1.00 0.00 C ATOM 62 O LEU A 5 10.764 -0.324 -1.332 1.00 0.00 O ATOM 63 CB LEU A 5 9.620 2.270 0.250 1.00 0.00 C ATOM 64 CG LEU A 5 9.316 3.768 0.321 1.00 0.00 C ATOM 65 CD1 LEU A 5 8.993 4.156 1.765 1.00 0.00 C ATOM 66 CD2 LEU A 5 10.537 4.558 -0.157 1.00 0.00 C ATOM 0 HA LEU A 5 10.655 2.215 -1.645 1.00 0.00 H new ATOM 0 HB2 LEU A 5 8.833 1.705 0.750 1.00 0.00 H new ATOM 0 HB3 LEU A 5 10.550 2.053 0.774 1.00 0.00 H new ATOM 0 HG LEU A 5 8.461 3.996 -0.316 1.00 0.00 H new ATOM 0 HD11 LEU A 5 8.777 5.223 1.815 1.00 0.00 H new ATOM 0 HD12 LEU A 5 8.125 3.593 2.107 1.00 0.00 H new ATOM 0 HD13 LEU A 5 9.847 3.929 2.403 1.00 0.00 H new ATOM 0 HD21 LEU A 5 10.322 5.625 -0.107 1.00 0.00 H new ATOM 0 HD22 LEU A 5 11.391 4.330 0.481 1.00 0.00 H new ATOM 0 HD23 LEU A 5 10.769 4.282 -1.186 1.00 0.00 H new ATOM 78 N ALA A 6 8.569 -0.296 -1.281 1.00 0.00 N ATOM 79 CA ALA A 6 8.503 -1.785 -1.334 1.00 0.00 C ATOM 80 C ALA A 6 8.772 -2.272 -2.761 1.00 0.00 C ATOM 81 O ALA A 6 9.222 -3.382 -2.970 1.00 0.00 O ATOM 82 CB ALA A 6 7.113 -2.246 -0.891 1.00 0.00 C ATOM 0 H ALA A 6 7.667 0.178 -1.243 1.00 0.00 H new ATOM 0 HA ALA A 6 9.259 -2.201 -0.668 1.00 0.00 H new ATOM 0 HB1 ALA A 6 7.061 -3.334 -0.929 1.00 0.00 H new ATOM 0 HB2 ALA A 6 6.926 -1.909 0.128 1.00 0.00 H new ATOM 0 HB3 ALA A 6 6.360 -1.824 -1.557 1.00 0.00 H new ATOM 105 N LYS A 8 10.689 -0.442 -5.089 1.00 0.00 N ATOM 106 CA LYS A 8 12.080 -0.058 -5.459 1.00 0.00 C ATOM 107 C LYS A 8 13.047 -0.500 -4.359 1.00 0.00 C ATOM 108 O LYS A 8 14.152 -0.926 -4.626 1.00 0.00 O ATOM 109 CB LYS A 8 12.164 1.459 -5.632 1.00 0.00 C ATOM 110 CG LYS A 8 11.657 1.842 -7.023 1.00 0.00 C ATOM 111 CD LYS A 8 10.137 1.683 -7.081 1.00 0.00 C ATOM 112 CE LYS A 8 9.635 2.100 -8.464 1.00 0.00 C ATOM 113 NZ LYS A 8 8.165 1.868 -8.551 1.00 0.00 N ATOM 0 HA LYS A 8 12.350 -0.546 -6.395 1.00 0.00 H new ATOM 0 HB2 LYS A 8 11.569 1.957 -4.866 1.00 0.00 H new ATOM 0 HB3 LYS A 8 13.193 1.794 -5.503 1.00 0.00 H new ATOM 0 HG2 LYS A 8 11.933 2.872 -7.250 1.00 0.00 H new ATOM 0 HG3 LYS A 8 12.127 1.212 -7.778 1.00 0.00 H new ATOM 0 HD2 LYS A 8 9.861 0.648 -6.878 1.00 0.00 H new ATOM 0 HD3 LYS A 8 9.667 2.295 -6.311 1.00 0.00 H new ATOM 0 HE2 LYS A 8 9.859 3.152 -8.642 1.00 0.00 H new ATOM 0 HE3 LYS A 8 10.150 1.529 -9.237 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 7.824 2.152 -9.492 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 7.963 0.859 -8.399 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 7.681 2.431 -7.823 1.00 0.00 H new ATOM 127 N ALA A 9 12.641 -0.401 -3.123 1.00 0.00 N ATOM 128 CA ALA A 9 13.541 -0.815 -2.010 1.00 0.00 C ATOM 129 C ALA A 9 14.948 -0.280 -2.264 1.00 0.00 C ATOM 130 O ALA A 9 15.918 -1.009 -2.193 1.00 0.00 O ATOM 131 CB ALA A 9 13.586 -2.338 -1.922 1.00 0.00 C ATOM 0 H ALA A 9 11.727 -0.052 -2.836 1.00 0.00 H new ATOM 0 HA ALA A 9 13.161 -0.410 -1.072 1.00 0.00 H new ATOM 0 HB1 ALA A 9 14.245 -2.636 -1.107 1.00 0.00 H new ATOM 0 HB2 ALA A 9 12.583 -2.722 -1.736 1.00 0.00 H new ATOM 0 HB3 ALA A 9 13.962 -2.746 -2.860 1.00 0.00 H new ATOM 169 N PHE A 12 17.987 0.247 0.861 1.00 0.00 N ATOM 170 CA PHE A 12 17.232 0.199 2.133 1.00 0.00 C ATOM 171 C PHE A 12 17.797 -0.902 3.032 1.00 0.00 C ATOM 172 O PHE A 12 18.005 -0.707 4.213 1.00 0.00 O ATOM 173 CB PHE A 12 15.772 -0.110 1.782 1.00 0.00 C ATOM 174 CG PHE A 12 15.583 -1.601 1.657 1.00 0.00 C ATOM 175 CD1 PHE A 12 16.165 -2.294 0.589 1.00 0.00 C ATOM 176 CD2 PHE A 12 14.822 -2.292 2.608 1.00 0.00 C ATOM 177 CE1 PHE A 12 15.987 -3.677 0.473 1.00 0.00 C ATOM 178 CE2 PHE A 12 14.643 -3.675 2.491 1.00 0.00 C ATOM 179 CZ PHE A 12 15.225 -4.368 1.424 1.00 0.00 C ATOM 0 HA PHE A 12 17.310 1.146 2.667 1.00 0.00 H new ATOM 0 HB2 PHE A 12 15.111 0.287 2.553 1.00 0.00 H new ATOM 0 HB3 PHE A 12 15.501 0.380 0.847 1.00 0.00 H new ATOM 0 HD1 PHE A 12 16.751 -1.761 -0.145 1.00 0.00 H new ATOM 0 HD2 PHE A 12 14.373 -1.757 3.432 1.00 0.00 H new ATOM 0 HE1 PHE A 12 16.437 -4.212 -0.350 1.00 0.00 H new ATOM 0 HE2 PHE A 12 14.056 -4.207 3.224 1.00 0.00 H new ATOM 0 HZ PHE A 12 15.087 -5.435 1.334 1.00 0.00 H new ATOM 189 N ALA A 13 18.042 -2.060 2.485 1.00 0.00 N ATOM 190 CA ALA A 13 18.587 -3.175 3.308 1.00 0.00 C ATOM 191 C ALA A 13 20.043 -2.882 3.679 1.00 0.00 C ATOM 192 O ALA A 13 20.545 -3.364 4.676 1.00 0.00 O ATOM 193 CB ALA A 13 18.518 -4.477 2.509 1.00 0.00 C ATOM 0 H ALA A 13 17.888 -2.283 1.502 1.00 0.00 H new ATOM 0 HA ALA A 13 17.996 -3.272 4.219 1.00 0.00 H new ATOM 0 HB1 ALA A 13 18.917 -5.294 3.110 1.00 0.00 H new ATOM 0 HB2 ALA A 13 17.481 -4.690 2.249 1.00 0.00 H new ATOM 0 HB3 ALA A 13 19.107 -4.376 1.597 1.00 0.00 H new ATOM 199 N ARG A 14 20.731 -2.102 2.888 1.00 0.00 N ATOM 200 CA ARG A 14 22.153 -1.794 3.210 1.00 0.00 C ATOM 201 C ARG A 14 22.216 -0.590 4.154 1.00 0.00 C ATOM 202 O ARG A 14 22.799 -0.658 5.219 1.00 0.00 O ATOM 203 CB ARG A 14 22.919 -1.479 1.921 1.00 0.00 C ATOM 204 CG ARG A 14 22.730 -0.009 1.554 1.00 0.00 C ATOM 205 CD ARG A 14 23.374 0.261 0.193 1.00 0.00 C ATOM 206 NE ARG A 14 24.821 -0.094 0.252 1.00 0.00 N ATOM 207 CZ ARG A 14 25.582 0.429 1.173 1.00 0.00 C ATOM 208 NH1 ARG A 14 25.362 1.647 1.588 1.00 0.00 N ATOM 209 NH2 ARG A 14 26.565 -0.265 1.679 1.00 0.00 N ATOM 0 H ARG A 14 20.372 -1.668 2.038 1.00 0.00 H new ATOM 0 HA ARG A 14 22.608 -2.658 3.695 1.00 0.00 H new ATOM 0 HB2 ARG A 14 23.979 -1.697 2.054 1.00 0.00 H new ATOM 0 HB3 ARG A 14 22.562 -2.115 1.110 1.00 0.00 H new ATOM 0 HG2 ARG A 14 21.668 0.236 1.521 1.00 0.00 H new ATOM 0 HG3 ARG A 14 23.181 0.628 2.315 1.00 0.00 H new ATOM 0 HD2 ARG A 14 22.876 -0.324 -0.580 1.00 0.00 H new ATOM 0 HD3 ARG A 14 23.256 1.311 -0.076 1.00 0.00 H new ATOM 0 HE ARG A 14 25.215 -0.745 -0.427 1.00 0.00 H new ATOM 0 HH11 ARG A 14 24.595 2.190 1.192 1.00 0.00 H new ATOM 0 HH12 ARG A 14 25.957 2.056 2.308 1.00 0.00 H new ATOM 0 HH21 ARG A 14 26.738 -1.216 1.354 1.00 0.00 H new ATOM 0 HH22 ARG A 14 27.160 0.144 2.399 1.00 0.00 H new ATOM 240 N LEU A 16 20.387 0.371 6.175 1.00 0.00 N ATOM 241 CA LEU A 16 19.955 -0.126 7.515 1.00 0.00 C ATOM 242 C LEU A 16 21.007 -1.083 8.079 1.00 0.00 C ATOM 243 O LEU A 16 21.164 -1.213 9.276 1.00 0.00 O ATOM 244 CB LEU A 16 18.619 -0.860 7.384 1.00 0.00 C ATOM 245 CG LEU A 16 17.473 0.120 7.638 1.00 0.00 C ATOM 246 CD1 LEU A 16 17.500 1.227 6.584 1.00 0.00 C ATOM 247 CD2 LEU A 16 16.139 -0.628 7.558 1.00 0.00 C ATOM 0 HA LEU A 16 19.841 0.722 8.190 1.00 0.00 H new ATOM 0 HB2 LEU A 16 18.526 -1.294 6.389 1.00 0.00 H new ATOM 0 HB3 LEU A 16 18.573 -1.683 8.097 1.00 0.00 H new ATOM 0 HG LEU A 16 17.586 0.562 8.628 1.00 0.00 H new ATOM 0 HD11 LEU A 16 16.682 1.924 6.767 1.00 0.00 H new ATOM 0 HD12 LEU A 16 18.450 1.759 6.639 1.00 0.00 H new ATOM 0 HD13 LEU A 16 17.387 0.788 5.593 1.00 0.00 H new ATOM 0 HD21 LEU A 16 15.320 0.068 7.739 1.00 0.00 H new ATOM 0 HD22 LEU A 16 16.028 -1.069 6.568 1.00 0.00 H new ATOM 0 HD23 LEU A 16 16.118 -1.416 8.311 1.00 0.00 H new ATOM 259 N ALA A 17 21.728 -1.758 7.227 1.00 0.00 N ATOM 260 CA ALA A 17 22.766 -2.709 7.717 1.00 0.00 C ATOM 261 C ALA A 17 24.156 -2.122 7.469 1.00 0.00 C ATOM 262 O ALA A 17 25.162 -2.758 7.712 1.00 0.00 O ATOM 263 CB ALA A 17 22.632 -4.038 6.974 1.00 0.00 C ATOM 0 H ALA A 17 21.644 -1.692 6.213 1.00 0.00 H new ATOM 0 HA ALA A 17 22.629 -2.876 8.785 1.00 0.00 H new ATOM 0 HB1 ALA A 17 23.391 -4.733 7.332 1.00 0.00 H new ATOM 0 HB2 ALA A 17 21.642 -4.457 7.154 1.00 0.00 H new ATOM 0 HB3 ALA A 17 22.767 -3.873 5.905 1.00 0.00 H new ATOM 269 N ASN A 18 24.217 -0.913 6.991 1.00 0.00 N ATOM 270 CA ASN A 18 25.526 -0.273 6.729 1.00 0.00 C ATOM 271 C ASN A 18 25.369 1.215 6.998 1.00 0.00 C ATOM 272 O ASN A 18 26.224 2.010 6.660 1.00 0.00 O ATOM 273 CB ASN A 18 25.912 -0.497 5.269 1.00 0.00 C ATOM 274 CG ASN A 18 27.422 -0.310 5.101 1.00 0.00 C ATOM 275 OD1 ASN A 18 27.948 -0.475 4.018 1.00 0.00 O ATOM 276 ND2 ASN A 18 28.145 0.030 6.132 1.00 0.00 N ATOM 0 H ASN A 18 23.405 -0.337 6.769 1.00 0.00 H new ATOM 0 HA ASN A 18 26.303 -0.696 7.366 1.00 0.00 H new ATOM 0 HB2 ASN A 18 25.623 -1.500 4.956 1.00 0.00 H new ATOM 0 HB3 ASN A 18 25.375 0.204 4.629 1.00 0.00 H new ATOM 0 HD21 ASN A 18 29.152 0.157 6.029 1.00 0.00 H new ATOM 0 HD22 ASN A 18 27.704 0.169 7.041 1.00 0.00 H new