USER MOD reduce.3.24.130724 H: found=0, std=0, add=72, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 72 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+ -107:sc= 0.126 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -9.416 -8.080 4.444 1.00 0.00 N ATOM 2 CA GLY A 1 -10.501 -7.267 3.861 1.00 0.00 C ATOM 3 C GLY A 1 -9.938 -6.319 2.812 1.00 0.00 C ATOM 4 O GLY A 1 -8.747 -6.020 2.861 1.00 0.00 O ATOM 0 H1 GLY A 1 -9.484 -9.055 4.089 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.496 -7.677 4.174 1.00 0.00 H new ATOM 0 H3 GLY A 1 -9.502 -8.082 5.480 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -11.251 -7.917 3.410 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -11.002 -6.699 4.645 1.00 0.00 H new ATOM 10 N LEU A 2 -10.781 -5.853 1.878 1.00 0.00 N ATOM 11 CA LEU A 2 -10.368 -5.134 0.665 1.00 0.00 C ATOM 12 C LEU A 2 -9.517 -3.885 0.922 1.00 0.00 C ATOM 13 O LEU A 2 -8.708 -3.524 0.074 1.00 0.00 O ATOM 14 CB LEU A 2 -11.602 -4.802 -0.198 1.00 0.00 C ATOM 15 CG LEU A 2 -12.515 -3.687 0.368 1.00 0.00 C ATOM 16 CD1 LEU A 2 -12.186 -2.306 -0.221 1.00 0.00 C ATOM 17 CD2 LEU A 2 -13.987 -4.001 0.073 1.00 0.00 C ATOM 0 H LEU A 2 -11.792 -5.969 1.948 1.00 0.00 H new ATOM 0 HA LEU A 2 -9.709 -5.811 0.122 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -11.263 -4.505 -1.190 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -12.195 -5.708 -0.322 1.00 0.00 H new ATOM 0 HG LEU A 2 -12.337 -3.657 1.443 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -12.854 -1.559 0.208 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -11.154 -2.047 0.014 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -12.317 -2.331 -1.303 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -14.616 -3.208 0.477 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -14.136 -4.069 -1.005 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -14.257 -4.950 0.537 1.00 0.00 H new ATOM 29 N PHE A 3 -9.638 -3.262 2.099 1.00 0.00 N ATOM 30 CA PHE A 3 -8.833 -2.120 2.515 1.00 0.00 C ATOM 31 C PHE A 3 -7.349 -2.449 2.393 1.00 0.00 C ATOM 32 O PHE A 3 -6.573 -1.725 1.777 1.00 0.00 O ATOM 33 CB PHE A 3 -9.173 -1.848 3.981 1.00 0.00 C ATOM 34 CG PHE A 3 -8.750 -0.478 4.470 1.00 0.00 C ATOM 35 CD1 PHE A 3 -9.602 0.629 4.292 1.00 0.00 C ATOM 36 CD2 PHE A 3 -7.493 -0.300 5.080 1.00 0.00 C ATOM 37 CE1 PHE A 3 -9.200 1.906 4.722 1.00 0.00 C ATOM 38 CE2 PHE A 3 -7.093 0.978 5.511 1.00 0.00 C ATOM 39 CZ PHE A 3 -7.945 2.081 5.330 1.00 0.00 C ATOM 0 H PHE A 3 -10.318 -3.549 2.803 1.00 0.00 H new ATOM 0 HA PHE A 3 -9.043 -1.253 1.889 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -10.249 -1.955 4.119 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -8.695 -2.607 4.601 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -10.566 0.497 3.824 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -6.835 -1.146 5.217 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -9.856 2.753 4.585 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -6.130 1.112 5.982 1.00 0.00 H new ATOM 0 HZ PHE A 3 -7.636 3.062 5.658 1.00 0.00 H new ATOM 49 N GLY A 4 -7.004 -3.609 2.944 1.00 0.00 N ATOM 50 CA GLY A 4 -5.666 -4.183 2.930 1.00 0.00 C ATOM 51 C GLY A 4 -5.185 -4.628 1.544 1.00 0.00 C ATOM 52 O GLY A 4 -4.019 -4.991 1.423 1.00 0.00 O ATOM 0 H GLY A 4 -7.679 -4.198 3.432 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -4.964 -3.449 3.327 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -5.644 -5.041 3.602 1.00 0.00 H new ATOM 56 N ALA A 5 -6.040 -4.611 0.510 1.00 0.00 N ATOM 57 CA ALA A 5 -5.616 -4.806 -0.875 1.00 0.00 C ATOM 58 C ALA A 5 -5.256 -3.476 -1.552 1.00 0.00 C ATOM 59 O ALA A 5 -4.588 -3.495 -2.585 1.00 0.00 O ATOM 60 CB ALA A 5 -6.715 -5.526 -1.662 1.00 0.00 C ATOM 0 H ALA A 5 -7.043 -4.461 0.616 1.00 0.00 H new ATOM 0 HA ALA A 5 -4.717 -5.422 -0.867 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -6.391 -5.667 -2.693 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -6.912 -6.497 -1.207 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -7.625 -4.927 -1.647 1.00 0.00 H new ATOM 66 N ILE A 6 -5.686 -2.338 -0.991 1.00 0.00 N ATOM 67 CA ILE A 6 -5.336 -0.997 -1.433 1.00 0.00 C ATOM 68 C ILE A 6 -4.547 -0.261 -0.353 1.00 0.00 C ATOM 69 O ILE A 6 -3.377 -0.581 -0.178 1.00 0.00 O ATOM 70 CB ILE A 6 -6.537 -0.231 -2.023 1.00 0.00 C ATOM 71 CG1 ILE A 6 -7.835 -0.567 -1.291 1.00 0.00 C ATOM 72 CG2 ILE A 6 -6.627 -0.579 -3.505 1.00 0.00 C ATOM 73 CD1 ILE A 6 -8.976 0.426 -1.531 1.00 0.00 C ATOM 0 H ILE A 6 -6.312 -2.335 -0.185 1.00 0.00 H new ATOM 0 HA ILE A 6 -4.657 -1.074 -2.282 1.00 0.00 H new ATOM 0 HB ILE A 6 -6.390 0.842 -1.898 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -8.164 -1.560 -1.598 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -7.632 -0.615 -0.221 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -7.469 -0.051 -3.952 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -5.705 -0.281 -4.005 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -6.771 -1.654 -3.618 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -9.857 0.109 -0.973 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -8.672 1.418 -1.196 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -9.212 0.459 -2.595 1.00 0.00 H new ATOM 85 N ALA A 7 -5.172 0.704 0.334 1.00 0.00 N ATOM 86 CA ALA A 7 -4.637 1.697 1.265 1.00 0.00 C ATOM 87 C ALA A 7 -3.170 2.087 1.020 1.00 0.00 C ATOM 88 O ALA A 7 -2.921 3.086 0.344 1.00 0.00 O ATOM 89 CB ALA A 7 -4.919 1.231 2.699 1.00 0.00 C ATOM 0 H ALA A 7 -6.181 0.817 0.237 1.00 0.00 H new ATOM 0 HA ALA A 7 -5.159 2.637 1.086 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -4.525 1.963 3.404 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -5.995 1.130 2.844 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -4.438 0.268 2.870 1.00 0.00 H new ATOM 95 N GLY A 8 -2.206 1.287 1.489 1.00 0.00 N ATOM 96 CA GLY A 8 -0.786 1.400 1.164 1.00 0.00 C ATOM 97 C GLY A 8 -0.505 1.575 -0.334 1.00 0.00 C ATOM 98 O GLY A 8 0.424 2.292 -0.697 1.00 0.00 O ATOM 0 H GLY A 8 -2.404 0.517 2.128 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -0.366 2.248 1.704 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -0.270 0.508 1.519 1.00 0.00 H new ATOM 102 N PHE A 9 -1.332 1.006 -1.224 1.00 0.00 N ATOM 103 CA PHE A 9 -1.234 1.193 -2.672 1.00 0.00 C ATOM 104 C PHE A 9 -1.415 2.654 -3.111 1.00 0.00 C ATOM 105 O PHE A 9 -1.054 3.016 -4.227 1.00 0.00 O ATOM 106 CB PHE A 9 -2.303 0.336 -3.355 1.00 0.00 C ATOM 107 CG PHE A 9 -2.036 0.104 -4.829 1.00 0.00 C ATOM 108 CD1 PHE A 9 -0.940 -0.688 -5.225 1.00 0.00 C ATOM 109 CD2 PHE A 9 -2.851 0.709 -5.804 1.00 0.00 C ATOM 110 CE1 PHE A 9 -0.667 -0.880 -6.591 1.00 0.00 C ATOM 111 CE2 PHE A 9 -2.577 0.516 -7.169 1.00 0.00 C ATOM 112 CZ PHE A 9 -1.487 -0.281 -7.564 1.00 0.00 C ATOM 0 H PHE A 9 -2.099 0.393 -0.949 1.00 0.00 H new ATOM 0 HA PHE A 9 -0.228 0.893 -2.965 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -2.365 -0.627 -2.848 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -3.273 0.819 -3.241 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.309 -1.148 -4.479 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -3.688 1.322 -5.503 1.00 0.00 H new ATOM 0 HE1 PHE A 9 0.173 -1.488 -6.893 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -3.204 0.980 -7.916 1.00 0.00 H new ATOM 0 HZ PHE A 9 -1.280 -0.433 -8.613 1.00 0.00 H new ATOM 122 N ILE A 10 -1.977 3.493 -2.241 1.00 0.00 N ATOM 123 CA ILE A 10 -2.265 4.897 -2.474 1.00 0.00 C ATOM 124 C ILE A 10 -1.399 5.741 -1.538 1.00 0.00 C ATOM 125 O ILE A 10 -0.821 6.736 -1.969 1.00 0.00 O ATOM 126 CB ILE A 10 -3.784 5.121 -2.285 1.00 0.00 C ATOM 127 CG1 ILE A 10 -4.611 4.310 -3.313 1.00 0.00 C ATOM 128 CG2 ILE A 10 -4.144 6.600 -2.448 1.00 0.00 C ATOM 129 CD1 ILE A 10 -5.260 3.085 -2.673 1.00 0.00 C ATOM 0 H ILE A 10 -2.256 3.190 -1.308 1.00 0.00 H new ATOM 0 HA ILE A 10 -2.018 5.204 -3.490 1.00 0.00 H new ATOM 0 HB ILE A 10 -4.024 4.785 -1.276 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -5.383 4.948 -3.744 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -3.965 3.994 -4.132 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -5.217 6.731 -2.310 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -3.608 7.189 -1.703 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -3.863 6.935 -3.446 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -5.832 2.541 -3.425 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -4.486 2.435 -2.265 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -5.926 3.403 -1.871 1.00 0.00 H new