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+ -92:sc= 0.0973 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -10.886 -7.138 4.709 1.00 0.00 N ATOM 2 CA GLY A 1 -11.609 -6.575 3.553 1.00 0.00 C ATOM 3 C GLY A 1 -10.617 -6.061 2.519 1.00 0.00 C ATOM 4 O GLY A 1 -9.496 -5.723 2.893 1.00 0.00 O ATOM 0 H1 GLY A 1 -10.740 -8.157 4.564 1.00 0.00 H new ATOM 0 H2 GLY A 1 -9.964 -6.666 4.805 1.00 0.00 H new ATOM 0 H3 GLY A 1 -11.444 -6.988 5.574 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -12.249 -7.337 3.108 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -12.259 -5.764 3.880 1.00 0.00 H new ATOM 10 N LEU A 2 -11.026 -5.997 1.243 1.00 0.00 N ATOM 11 CA LEU A 2 -10.151 -5.725 0.093 1.00 0.00 C ATOM 12 C LEU A 2 -9.347 -4.425 0.202 1.00 0.00 C ATOM 13 O LEU A 2 -8.267 -4.334 -0.373 1.00 0.00 O ATOM 14 CB LEU A 2 -10.973 -5.769 -1.211 1.00 0.00 C ATOM 15 CG LEU A 2 -11.946 -4.579 -1.409 1.00 0.00 C ATOM 16 CD1 LEU A 2 -11.338 -3.467 -2.276 1.00 0.00 C ATOM 17 CD2 LEU A 2 -13.248 -5.054 -2.065 1.00 0.00 C ATOM 0 H LEU A 2 -12.000 -6.137 0.976 1.00 0.00 H new ATOM 0 HA LEU A 2 -9.400 -6.515 0.084 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -10.285 -5.802 -2.056 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -11.547 -6.696 -1.231 1.00 0.00 H new ATOM 0 HG LEU A 2 -12.146 -4.174 -0.417 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -12.058 -2.656 -2.385 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -10.434 -3.088 -1.800 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -11.090 -3.867 -3.259 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -13.920 -4.206 -2.197 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -13.026 -5.495 -3.037 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -13.725 -5.799 -1.429 1.00 0.00 H new ATOM 29 N PHE A 3 -9.821 -3.454 0.990 1.00 0.00 N ATOM 30 CA PHE A 3 -9.144 -2.191 1.256 1.00 0.00 C ATOM 31 C PHE A 3 -7.729 -2.447 1.758 1.00 0.00 C ATOM 32 O PHE A 3 -6.758 -1.886 1.262 1.00 0.00 O ATOM 33 CB PHE A 3 -9.935 -1.490 2.362 1.00 0.00 C ATOM 34 CG PHE A 3 -9.619 -0.015 2.520 1.00 0.00 C ATOM 35 CD1 PHE A 3 -10.054 0.909 1.549 1.00 0.00 C ATOM 36 CD2 PHE A 3 -8.857 0.434 3.617 1.00 0.00 C ATOM 37 CE1 PHE A 3 -9.716 2.269 1.667 1.00 0.00 C ATOM 38 CE2 PHE A 3 -8.526 1.795 3.737 1.00 0.00 C ATOM 39 CZ PHE A 3 -8.948 2.712 2.758 1.00 0.00 C ATOM 0 H PHE A 3 -10.716 -3.533 1.473 1.00 0.00 H new ATOM 0 HA PHE A 3 -9.089 -1.590 0.348 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -11.000 -1.601 2.157 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -9.739 -1.995 3.308 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -10.648 0.572 0.712 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -8.527 -0.269 4.367 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -10.047 2.974 0.919 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -7.947 2.137 4.582 1.00 0.00 H new ATOM 0 HZ PHE A 3 -8.682 3.755 2.844 1.00 0.00 H new ATOM 49 N GLY A 4 -7.648 -3.372 2.710 1.00 0.00 N ATOM 50 CA GLY A 4 -6.417 -3.820 3.346 1.00 0.00 C ATOM 51 C GLY A 4 -5.441 -4.530 2.401 1.00 0.00 C ATOM 52 O GLY A 4 -4.299 -4.742 2.796 1.00 0.00 O ATOM 0 H GLY A 4 -8.474 -3.848 3.073 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -5.916 -2.959 3.787 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -6.669 -4.495 4.164 1.00 0.00 H new ATOM 56 N ALA A 5 -5.858 -4.894 1.178 1.00 0.00 N ATOM 57 CA ALA A 5 -4.953 -5.406 0.149 1.00 0.00 C ATOM 58 C ALA A 5 -4.402 -4.288 -0.748 1.00 0.00 C ATOM 59 O ALA A 5 -3.401 -4.503 -1.429 1.00 0.00 O ATOM 60 CB ALA A 5 -5.678 -6.456 -0.702 1.00 0.00 C ATOM 0 H ALA A 5 -6.832 -4.840 0.880 1.00 0.00 H new ATOM 0 HA ALA A 5 -4.102 -5.863 0.655 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -5.001 -6.835 -1.467 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -6.003 -7.279 -0.065 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -6.546 -6.001 -1.179 1.00 0.00 H new ATOM 66 N ILE A 6 -5.047 -3.114 -0.765 1.00 0.00 N ATOM 67 CA ILE A 6 -4.627 -1.922 -1.486 1.00 0.00 C ATOM 68 C ILE A 6 -4.309 -0.794 -0.510 1.00 0.00 C ATOM 69 O ILE A 6 -3.251 -0.839 0.108 1.00 0.00 O ATOM 70 CB ILE A 6 -5.582 -1.555 -2.638 1.00 0.00 C ATOM 71 CG1 ILE A 6 -7.035 -1.856 -2.278 1.00 0.00 C ATOM 72 CG2 ILE A 6 -5.155 -2.333 -3.877 1.00 0.00 C ATOM 73 CD1 ILE A 6 -8.065 -1.170 -3.182 1.00 0.00 C ATOM 0 H ILE A 6 -5.916 -2.971 -0.250 1.00 0.00 H new ATOM 0 HA ILE A 6 -3.692 -2.134 -2.004 1.00 0.00 H new ATOM 0 HB ILE A 6 -5.524 -0.484 -2.831 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -7.192 -2.934 -2.321 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -7.212 -1.549 -1.247 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -5.818 -2.088 -4.707 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -4.131 -2.066 -4.140 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -5.209 -3.402 -3.672 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -9.070 -1.438 -2.857 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -7.940 -0.089 -3.121 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -7.919 -1.495 -4.212 1.00 0.00 H new ATOM 85 N ALA A 7 -5.202 0.198 -0.405 1.00 0.00 N ATOM 86 CA ALA A 7 -5.133 1.464 0.311 1.00 0.00 C ATOM 87 C ALA A 7 -3.726 2.060 0.424 1.00 0.00 C ATOM 88 O ALA A 7 -3.376 2.908 -0.396 1.00 0.00 O ATOM 89 CB ALA A 7 -5.842 1.317 1.661 1.00 0.00 C ATOM 0 H ALA A 7 -6.099 0.114 -0.882 1.00 0.00 H new ATOM 0 HA ALA A 7 -5.660 2.208 -0.287 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -5.794 2.262 2.202 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -6.885 1.046 1.497 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -5.353 0.538 2.246 1.00 0.00 H new ATOM 95 N GLY A 8 -2.897 1.585 1.363 1.00 0.00 N ATOM 96 CA GLY A 8 -1.468 1.878 1.451 1.00 0.00 C ATOM 97 C GLY A 8 -0.734 1.748 0.110 1.00 0.00 C ATOM 98 O GLY A 8 0.219 2.486 -0.132 1.00 0.00 O ATOM 0 H GLY A 8 -3.218 0.965 2.106 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -1.335 2.890 1.832 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -1.010 1.203 2.174 1.00 0.00 H new ATOM 102 N PHE A 9 -1.194 0.867 -0.790 1.00 0.00 N ATOM 103 CA PHE A 9 -0.661 0.714 -2.142 1.00 0.00 C ATOM 104 C PHE A 9 -0.839 1.957 -3.028 1.00 0.00 C ATOM 105 O PHE A 9 -0.189 2.079 -4.063 1.00 0.00 O ATOM 106 CB PHE A 9 -1.341 -0.483 -2.811 1.00 0.00 C ATOM 107 CG PHE A 9 -0.558 -1.016 -3.991 1.00 0.00 C ATOM 108 CD1 PHE A 9 0.655 -1.693 -3.769 1.00 0.00 C ATOM 109 CD2 PHE A 9 -0.999 -0.777 -5.305 1.00 0.00 C ATOM 110 CE1 PHE A 9 1.426 -2.133 -4.858 1.00 0.00 C ATOM 111 CE2 PHE A 9 -0.228 -1.219 -6.394 1.00 0.00 C ATOM 112 CZ PHE A 9 0.983 -1.899 -6.172 1.00 0.00 C ATOM 0 H PHE A 9 -1.964 0.229 -0.589 1.00 0.00 H new ATOM 0 HA PHE A 9 0.413 0.561 -2.039 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -1.471 -1.279 -2.077 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.337 -0.191 -3.144 1.00 0.00 H new ATOM 0 HD1 PHE A 9 0.994 -1.875 -2.760 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -1.929 -0.255 -5.477 1.00 0.00 H new ATOM 0 HE1 PHE A 9 2.358 -2.651 -4.686 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -0.566 -1.036 -7.403 1.00 0.00 H new ATOM 0 HZ PHE A 9 1.572 -2.241 -7.010 1.00 0.00 H new ATOM 122 N ILE A 10 -1.729 2.871 -2.642 1.00 0.00 N ATOM 123 CA ILE A 10 -2.081 4.083 -3.367 1.00 0.00 C ATOM 124 C ILE A 10 -1.733 5.296 -2.500 1.00 0.00 C ATOM 125 O ILE A 10 -1.205 6.285 -3.003 1.00 0.00 O ATOM 126 CB ILE A 10 -3.580 4.009 -3.740 1.00 0.00 C ATOM 127 CG1 ILE A 10 -3.874 2.820 -4.688 1.00 0.00 C ATOM 128 CG2 ILE A 10 -4.048 5.297 -4.428 1.00 0.00 C ATOM 129 CD1 ILE A 10 -4.591 1.687 -3.958 1.00 0.00 C ATOM 0 H ILE A 10 -2.249 2.777 -1.769 1.00 0.00 H new ATOM 0 HA ILE A 10 -1.517 4.183 -4.295 1.00 0.00 H new ATOM 0 HB ILE A 10 -4.122 3.872 -2.804 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -4.486 3.161 -5.523 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.939 2.449 -5.109 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -5.106 5.213 -4.677 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -3.900 6.143 -3.757 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -3.472 5.452 -5.340 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -4.782 0.869 -4.653 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -3.967 1.329 -3.139 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -5.537 2.052 -3.559 1.00 0.00 H new