USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 109 hydrogens (2 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 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 159:sc= -0.0846 (180deg=-0.539) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.122 10.362 -8.909 1.00 0.00 N ATOM 2 CA GLY A 1 5.081 8.905 -9.222 1.00 0.00 C ATOM 3 C GLY A 1 6.472 8.306 -9.044 1.00 0.00 C ATOM 4 O GLY A 1 6.809 7.799 -7.972 1.00 0.00 O ATOM 0 H1 GLY A 1 4.173 10.770 -9.031 1.00 0.00 H new ATOM 0 H2 GLY A 1 5.434 10.497 -7.926 1.00 0.00 H new ATOM 0 H3 GLY A 1 5.788 10.837 -9.552 1.00 0.00 H new ATOM 0 HA2 GLY A 1 4.370 8.402 -8.567 1.00 0.00 H new ATOM 0 HA3 GLY A 1 4.736 8.752 -10.244 1.00 0.00 H new ATOM 10 N ILE A 2 7.274 8.370 -10.102 1.00 0.00 N ATOM 11 CA ILE A 2 8.630 7.831 -10.061 1.00 0.00 C ATOM 12 C ILE A 2 9.470 8.578 -9.025 1.00 0.00 C ATOM 13 O ILE A 2 10.214 7.966 -8.258 1.00 0.00 O ATOM 14 CB ILE A 2 9.275 7.963 -11.448 1.00 0.00 C ATOM 15 CG1 ILE A 2 8.574 7.019 -12.454 1.00 0.00 C ATOM 16 CG2 ILE A 2 10.776 7.641 -11.372 1.00 0.00 C ATOM 17 CD1 ILE A 2 9.154 5.597 -12.386 1.00 0.00 C ATOM 0 H ILE A 2 7.011 8.788 -10.995 1.00 0.00 H new ATOM 0 HA ILE A 2 8.585 6.779 -9.778 1.00 0.00 H new ATOM 0 HB ILE A 2 9.158 8.991 -11.792 1.00 0.00 H new ATOM 0 HG12 ILE A 2 7.505 6.988 -12.242 1.00 0.00 H new ATOM 0 HG13 ILE A 2 8.688 7.412 -13.464 1.00 0.00 H new ATOM 0 HG21 ILE A 2 11.220 7.739 -12.363 1.00 0.00 H new ATOM 0 HG22 ILE A 2 11.263 8.335 -10.686 1.00 0.00 H new ATOM 0 HG23 ILE A 2 10.912 6.621 -11.013 1.00 0.00 H new ATOM 0 HD11 ILE A 2 8.640 4.959 -13.105 1.00 0.00 H new ATOM 0 HD12 ILE A 2 10.218 5.626 -12.623 1.00 0.00 H new ATOM 0 HD13 ILE A 2 9.017 5.196 -11.382 1.00 0.00 H new ATOM 29 N LEU A 3 9.339 9.900 -9.013 1.00 0.00 N ATOM 30 CA LEU A 3 10.085 10.731 -8.072 1.00 0.00 C ATOM 31 C LEU A 3 9.704 10.391 -6.636 1.00 0.00 C ATOM 32 O LEU A 3 10.562 10.299 -5.758 1.00 0.00 O ATOM 33 CB LEU A 3 9.791 12.206 -8.352 1.00 0.00 C ATOM 34 CG LEU A 3 10.473 13.103 -7.310 1.00 0.00 C ATOM 35 CD1 LEU A 3 11.978 12.805 -7.245 1.00 0.00 C ATOM 36 CD2 LEU A 3 10.268 14.555 -7.728 1.00 0.00 C ATOM 0 H LEU A 3 8.726 10.419 -9.642 1.00 0.00 H new ATOM 0 HA LEU A 3 11.150 10.539 -8.200 1.00 0.00 H new ATOM 0 HB2 LEU A 3 10.141 12.469 -9.350 1.00 0.00 H new ATOM 0 HB3 LEU A 3 8.715 12.377 -8.337 1.00 0.00 H new ATOM 0 HG LEU A 3 10.040 12.916 -6.327 1.00 0.00 H new ATOM 0 HD11 LEU A 3 12.445 13.450 -6.501 1.00 0.00 H new ATOM 0 HD12 LEU A 3 12.131 11.762 -6.968 1.00 0.00 H new ATOM 0 HD13 LEU A 3 12.428 12.991 -8.220 1.00 0.00 H new ATOM 0 HD21 LEU A 3 10.745 15.213 -7.002 1.00 0.00 H new ATOM 0 HD22 LEU A 3 10.712 14.717 -8.710 1.00 0.00 H new ATOM 0 HD23 LEU A 3 9.201 14.774 -7.771 1.00 0.00 H new ATOM 48 N ASP A 4 8.408 10.217 -6.406 1.00 0.00 N ATOM 49 CA ASP A 4 7.908 9.900 -5.072 1.00 0.00 C ATOM 50 C ASP A 4 8.456 8.561 -4.582 1.00 0.00 C ATOM 51 O ASP A 4 8.829 8.424 -3.417 1.00 0.00 O ATOM 52 CB ASP A 4 6.380 9.845 -5.097 1.00 0.00 C ATOM 53 CG ASP A 4 5.810 11.250 -5.269 1.00 0.00 C ATOM 54 OD1 ASP A 4 4.646 11.355 -5.617 1.00 0.00 O ATOM 55 OD2 ASP A 4 6.546 12.197 -5.051 1.00 0.00 O ATOM 0 H ASP A 4 7.686 10.290 -7.123 1.00 0.00 H new ATOM 0 HA ASP A 4 8.242 10.680 -4.388 1.00 0.00 H new ATOM 0 HB2 ASP A 4 6.044 9.205 -5.913 1.00 0.00 H new ATOM 0 HB3 ASP A 4 6.009 9.404 -4.172 1.00 0.00 H new ATOM 60 N ALA A 5 8.491 7.574 -5.474 1.00 0.00 N ATOM 61 CA ALA A 5 8.981 6.246 -5.113 1.00 0.00 C ATOM 62 C ALA A 5 10.464 6.287 -4.758 1.00 0.00 C ATOM 63 O ALA A 5 10.902 5.654 -3.796 1.00 0.00 O ATOM 64 CB ALA A 5 8.767 5.276 -6.277 1.00 0.00 C ATOM 0 H ALA A 5 8.189 7.667 -6.444 1.00 0.00 H new ATOM 0 HA ALA A 5 8.422 5.906 -4.241 1.00 0.00 H new ATOM 0 HB1 ALA A 5 9.135 4.288 -6.000 1.00 0.00 H new ATOM 0 HB2 ALA A 5 7.704 5.215 -6.509 1.00 0.00 H new ATOM 0 HB3 ALA A 5 9.310 5.633 -7.152 1.00 0.00 H new ATOM 70 N ILE A 6 11.229 7.032 -5.541 1.00 0.00 N ATOM 71 CA ILE A 6 12.664 7.154 -5.310 1.00 0.00 C ATOM 72 C ILE A 6 12.935 7.815 -3.961 1.00 0.00 C ATOM 73 O ILE A 6 13.811 7.387 -3.211 1.00 0.00 O ATOM 74 CB ILE A 6 13.284 7.988 -6.435 1.00 0.00 C ATOM 75 CG1 ILE A 6 13.209 7.199 -7.747 1.00 0.00 C ATOM 76 CG2 ILE A 6 14.749 8.299 -6.116 1.00 0.00 C ATOM 77 CD1 ILE A 6 13.492 8.131 -8.927 1.00 0.00 C ATOM 0 H ILE A 6 10.883 7.561 -6.341 1.00 0.00 H new ATOM 0 HA ILE A 6 13.111 6.160 -5.300 1.00 0.00 H new ATOM 0 HB ILE A 6 12.734 8.924 -6.530 1.00 0.00 H new ATOM 0 HG12 ILE A 6 13.932 6.384 -7.734 1.00 0.00 H new ATOM 0 HG13 ILE A 6 12.222 6.748 -7.856 1.00 0.00 H new ATOM 0 HG21 ILE A 6 15.179 8.892 -6.923 1.00 0.00 H new ATOM 0 HG22 ILE A 6 14.807 8.859 -5.183 1.00 0.00 H new ATOM 0 HG23 ILE A 6 15.305 7.367 -6.015 1.00 0.00 H new ATOM 0 HD11 ILE A 6 13.438 7.566 -9.858 1.00 0.00 H new ATOM 0 HD12 ILE A 6 12.752 8.931 -8.944 1.00 0.00 H new ATOM 0 HD13 ILE A 6 14.488 8.560 -8.821 1.00 0.00 H new ATOM 89 N LYS A 7 12.180 8.867 -3.667 1.00 0.00 N ATOM 90 CA LYS A 7 12.341 9.599 -2.416 1.00 0.00 C ATOM 91 C LYS A 7 12.062 8.695 -1.216 1.00 0.00 C ATOM 92 O LYS A 7 12.800 8.714 -0.233 1.00 0.00 O ATOM 93 CB LYS A 7 11.392 10.809 -2.421 1.00 0.00 C ATOM 94 CG LYS A 7 11.645 11.728 -1.199 1.00 0.00 C ATOM 95 CD LYS A 7 10.722 11.353 -0.035 1.00 0.00 C ATOM 96 CE LYS A 7 10.947 12.329 1.119 1.00 0.00 C ATOM 97 NZ LYS A 7 10.045 11.979 2.251 1.00 0.00 N ATOM 0 H LYS A 7 11.450 9.233 -4.278 1.00 0.00 H new ATOM 0 HA LYS A 7 13.371 9.946 -2.330 1.00 0.00 H new ATOM 0 HB2 LYS A 7 11.529 11.378 -3.341 1.00 0.00 H new ATOM 0 HB3 LYS A 7 10.358 10.463 -2.411 1.00 0.00 H new ATOM 0 HG2 LYS A 7 12.686 11.645 -0.885 1.00 0.00 H new ATOM 0 HG3 LYS A 7 11.479 12.768 -1.480 1.00 0.00 H new ATOM 0 HD2 LYS A 7 9.681 11.385 -0.356 1.00 0.00 H new ATOM 0 HD3 LYS A 7 10.924 10.333 0.291 1.00 0.00 H new ATOM 0 HE2 LYS A 7 11.987 12.291 1.444 1.00 0.00 H new ATOM 0 HE3 LYS A 7 10.754 13.350 0.789 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 10.199 12.644 3.036 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 9.055 12.037 1.937 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 10.250 11.011 2.572 1.00 0.00 H new ATOM 111 N ALA A 8 10.991 7.914 -1.293 1.00 0.00 N ATOM 112 CA ALA A 8 10.632 7.024 -0.192 1.00 0.00 C ATOM 113 C ALA A 8 11.724 5.988 0.054 1.00 0.00 C ATOM 114 O ALA A 8 12.065 5.685 1.197 1.00 0.00 O ATOM 115 CB ALA A 8 9.318 6.309 -0.510 1.00 0.00 C ATOM 0 H ALA A 8 10.362 7.877 -2.095 1.00 0.00 H new ATOM 0 HA ALA A 8 10.517 7.628 0.708 1.00 0.00 H new ATOM 0 HB1 ALA A 8 9.055 5.647 0.315 1.00 0.00 H new ATOM 0 HB2 ALA A 8 8.527 7.046 -0.649 1.00 0.00 H new ATOM 0 HB3 ALA A 8 9.434 5.724 -1.422 1.00 0.00 H new ATOM 121 N ILE A 9 12.259 5.449 -1.029 1.00 0.00 N ATOM 122 CA ILE A 9 13.308 4.438 -0.939 1.00 0.00 C ATOM 123 C ILE A 9 14.571 5.011 -0.295 1.00 0.00 C ATOM 124 O ILE A 9 15.190 4.371 0.555 1.00 0.00 O ATOM 125 CB ILE A 9 13.623 3.919 -2.346 1.00 0.00 C ATOM 126 CG1 ILE A 9 12.417 3.132 -2.873 1.00 0.00 C ATOM 127 CG2 ILE A 9 14.846 2.998 -2.306 1.00 0.00 C ATOM 128 CD1 ILE A 9 12.553 2.938 -4.384 1.00 0.00 C ATOM 0 H ILE A 9 11.987 5.692 -1.981 1.00 0.00 H new ATOM 0 HA ILE A 9 12.956 3.619 -0.311 1.00 0.00 H new ATOM 0 HB ILE A 9 13.834 4.765 -3.001 1.00 0.00 H new ATOM 0 HG12 ILE A 9 12.356 2.164 -2.376 1.00 0.00 H new ATOM 0 HG13 ILE A 9 11.494 3.666 -2.646 1.00 0.00 H new ATOM 0 HG21 ILE A 9 15.061 2.635 -3.311 1.00 0.00 H new ATOM 0 HG22 ILE A 9 15.706 3.551 -1.928 1.00 0.00 H new ATOM 0 HG23 ILE A 9 14.643 2.151 -1.650 1.00 0.00 H new ATOM 0 HD11 ILE A 9 11.695 2.379 -4.758 1.00 0.00 H new ATOM 0 HD12 ILE A 9 12.593 3.911 -4.874 1.00 0.00 H new ATOM 0 HD13 ILE A 9 13.468 2.386 -4.599 1.00 0.00 H new ATOM 140 N ALA A 10 14.949 6.217 -0.704 1.00 0.00 N ATOM 141 CA ALA A 10 16.143 6.859 -0.161 1.00 0.00 C ATOM 142 C ALA A 10 15.974 7.140 1.329 1.00 0.00 C ATOM 143 O ALA A 10 16.906 6.981 2.117 1.00 0.00 O ATOM 144 CB ALA A 10 16.408 8.172 -0.898 1.00 0.00 C ATOM 0 H ALA A 10 14.451 6.767 -1.404 1.00 0.00 H new ATOM 0 HA ALA A 10 16.988 6.184 -0.298 1.00 0.00 H new ATOM 0 HB1 ALA A 10 17.300 8.646 -0.488 1.00 0.00 H new ATOM 0 HB2 ALA A 10 16.559 7.970 -1.958 1.00 0.00 H new ATOM 0 HB3 ALA A 10 15.554 8.838 -0.774 1.00 0.00 H new ATOM 150 N LYS A 11 14.778 7.565 1.701 1.00 0.00 N ATOM 151 CA LYS A 11 14.477 7.881 3.092 1.00 0.00 C ATOM 152 C LYS A 11 14.656 6.662 3.981 1.00 0.00 C ATOM 153 O LYS A 11 15.244 6.738 5.060 1.00 0.00 O ATOM 154 CB LYS A 11 13.042 8.362 3.195 1.00 0.00 C ATOM 155 CG LYS A 11 12.780 8.957 4.602 1.00 0.00 C ATOM 156 CD LYS A 11 12.016 7.947 5.460 1.00 0.00 C ATOM 157 CE LYS A 11 11.722 8.547 6.836 1.00 0.00 C ATOM 158 NZ LYS A 11 10.854 9.750 6.682 1.00 0.00 N ATOM 0 H LYS A 11 13.997 7.700 1.059 1.00 0.00 H new ATOM 0 HA LYS A 11 15.165 8.658 3.425 1.00 0.00 H new ATOM 0 HB2 LYS A 11 12.847 9.115 2.431 1.00 0.00 H new ATOM 0 HB3 LYS A 11 12.358 7.534 3.009 1.00 0.00 H new ATOM 0 HG2 LYS A 11 13.726 9.212 5.080 1.00 0.00 H new ATOM 0 HG3 LYS A 11 12.207 9.880 4.515 1.00 0.00 H new ATOM 0 HD2 LYS A 11 11.084 7.671 4.968 1.00 0.00 H new ATOM 0 HD3 LYS A 11 12.601 7.034 5.570 1.00 0.00 H new ATOM 0 HE2 LYS A 11 11.229 7.809 7.468 1.00 0.00 H new ATOM 0 HE3 LYS A 11 12.654 8.819 7.332 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 10.369 9.946 7.581 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 11.439 10.569 6.419 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 10.148 9.576 5.939 1.00 0.00 H new ATOM 172 N ALA A 12 14.133 5.543 3.519 1.00 0.00 N ATOM 173 CA ALA A 12 14.219 4.298 4.277 1.00 0.00 C ATOM 174 C ALA A 12 15.671 3.861 4.438 1.00 0.00 C ATOM 175 O ALA A 12 16.063 3.345 5.484 1.00 0.00 O ATOM 176 CB ALA A 12 13.429 3.195 3.571 1.00 0.00 C ATOM 0 H ALA A 12 13.645 5.464 2.627 1.00 0.00 H new ATOM 0 HA ALA A 12 13.794 4.473 5.265 1.00 0.00 H new ATOM 0 HB1 ALA A 12 13.501 2.271 4.146 1.00 0.00 H new ATOM 0 HB2 ALA A 12 12.383 3.492 3.490 1.00 0.00 H new ATOM 0 HB3 ALA A 12 13.839 3.035 2.574 1.00 0.00 H new ATOM 182 N ALA A 13 16.459 4.065 3.393 1.00 0.00 N ATOM 183 CA ALA A 13 17.866 3.682 3.425 1.00 0.00 C ATOM 184 C ALA A 13 18.618 4.465 4.498 1.00 0.00 C ATOM 185 O ALA A 13 19.496 3.927 5.174 1.00 0.00 O ATOM 186 CB ALA A 13 18.504 3.932 2.056 1.00 0.00 C ATOM 0 H ALA A 13 16.153 4.490 2.518 1.00 0.00 H new ATOM 0 HA ALA A 13 17.928 2.621 3.666 1.00 0.00 H new ATOM 0 HB1 ALA A 13 19.555 3.644 2.086 1.00 0.00 H new ATOM 0 HB2 ALA A 13 17.987 3.340 1.300 1.00 0.00 H new ATOM 0 HB3 ALA A 13 18.425 4.990 1.805 1.00 0.00 H new ATOM 192 N GLY A 14 18.272 5.738 4.646 1.00 0.00 N ATOM 193 CA GLY A 14 18.926 6.588 5.635 1.00 0.00 C ATOM 194 C GLY A 14 18.348 6.358 7.028 1.00 0.00 C ATOM 195 O GLY A 14 18.574 5.310 7.635 1.00 0.00 O ATOM 0 H GLY A 14 17.548 6.203 4.098 1.00 0.00 H new ATOM 0 HA2 GLY A 14 19.996 6.383 5.644 1.00 0.00 H new ATOM 0 HA3 GLY A 14 18.805 7.635 5.356 1.00 0.00 H new HETATM 199 N NH2 A 15 17.617 7.287 7.579 1.00 0.00 N TER 202 NH2 A 15