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+ -105:sc= 0.108 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.456 -7.423 4.216 1.00 0.00 N ATOM 2 CA GLY A 1 -12.222 -6.353 3.551 1.00 0.00 C ATOM 3 C GLY A 1 -11.337 -5.625 2.551 1.00 0.00 C ATOM 4 O GLY A 1 -10.122 -5.608 2.735 1.00 0.00 O ATOM 0 H1 GLY A 1 -11.744 -8.346 3.832 1.00 0.00 H new ATOM 0 H2 GLY A 1 -10.440 -7.279 4.047 1.00 0.00 H new ATOM 0 H3 GLY A 1 -11.643 -7.400 5.239 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -13.088 -6.777 3.042 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -12.601 -5.650 4.293 1.00 0.00 H new ATOM 10 N LEU A 2 -11.939 -5.028 1.512 1.00 0.00 N ATOM 11 CA LEU A 2 -11.245 -4.472 0.341 1.00 0.00 C ATOM 12 C LEU A 2 -10.168 -3.430 0.668 1.00 0.00 C ATOM 13 O LEU A 2 -9.236 -3.261 -0.111 1.00 0.00 O ATOM 14 CB LEU A 2 -12.277 -3.907 -0.653 1.00 0.00 C ATOM 15 CG LEU A 2 -12.967 -2.602 -0.186 1.00 0.00 C ATOM 16 CD1 LEU A 2 -12.317 -1.354 -0.803 1.00 0.00 C ATOM 17 CD2 LEU A 2 -14.455 -2.620 -0.555 1.00 0.00 C ATOM 0 H LEU A 2 -12.952 -4.915 1.462 1.00 0.00 H new ATOM 0 HA LEU A 2 -10.699 -5.301 -0.111 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -11.781 -3.721 -1.606 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -13.041 -4.663 -0.834 1.00 0.00 H new ATOM 0 HG LEU A 2 -12.850 -2.553 0.897 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -12.833 -0.462 -0.448 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -11.268 -1.307 -0.510 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -12.388 -1.406 -1.889 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -14.924 -1.695 -0.219 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -14.561 -2.709 -1.636 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -14.939 -3.469 -0.072 1.00 0.00 H new ATOM 29 N PHE A 3 -10.245 -2.782 1.834 1.00 0.00 N ATOM 30 CA PHE A 3 -9.254 -1.835 2.331 1.00 0.00 C ATOM 31 C PHE A 3 -7.867 -2.466 2.333 1.00 0.00 C ATOM 32 O PHE A 3 -6.891 -1.890 1.863 1.00 0.00 O ATOM 33 CB PHE A 3 -9.650 -1.514 3.771 1.00 0.00 C ATOM 34 CG PHE A 3 -9.026 -0.248 4.323 1.00 0.00 C ATOM 35 CD1 PHE A 3 -9.614 1.002 4.056 1.00 0.00 C ATOM 36 CD2 PHE A 3 -7.844 -0.317 5.087 1.00 0.00 C ATOM 37 CE1 PHE A 3 -9.023 2.179 4.550 1.00 0.00 C ATOM 38 CE2 PHE A 3 -7.257 0.860 5.583 1.00 0.00 C ATOM 39 CZ PHE A 3 -7.844 2.109 5.312 1.00 0.00 C ATOM 0 H PHE A 3 -11.027 -2.910 2.476 1.00 0.00 H new ATOM 0 HA PHE A 3 -9.224 -0.945 1.702 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -10.735 -1.424 3.825 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -9.368 -2.352 4.408 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -10.520 1.058 3.471 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -7.389 -1.275 5.292 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -9.476 3.138 4.344 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -6.354 0.805 6.173 1.00 0.00 H new ATOM 0 HZ PHE A 3 -7.389 3.013 5.689 1.00 0.00 H new ATOM 49 N GLY A 4 -7.833 -3.702 2.825 1.00 0.00 N ATOM 50 CA GLY A 4 -6.645 -4.541 2.906 1.00 0.00 C ATOM 51 C GLY A 4 -6.068 -4.950 1.546 1.00 0.00 C ATOM 52 O GLY A 4 -4.966 -5.490 1.517 1.00 0.00 O ATOM 0 H GLY A 4 -8.666 -4.162 3.192 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -5.877 -4.010 3.469 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -6.888 -5.441 3.470 1.00 0.00 H new ATOM 56 N ALA A 5 -6.777 -4.709 0.432 1.00 0.00 N ATOM 57 CA ALA A 5 -6.240 -4.896 -0.915 1.00 0.00 C ATOM 58 C ALA A 5 -5.598 -3.615 -1.466 1.00 0.00 C ATOM 59 O ALA A 5 -4.864 -3.688 -2.449 1.00 0.00 O ATOM 60 CB ALA A 5 -7.357 -5.370 -1.850 1.00 0.00 C ATOM 0 H ALA A 5 -7.742 -4.378 0.446 1.00 0.00 H new ATOM 0 HA ALA A 5 -5.456 -5.651 -0.859 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -6.956 -5.509 -2.854 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -7.760 -6.315 -1.486 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -8.151 -4.623 -1.876 1.00 0.00 H new ATOM 66 N ILE A 6 -5.880 -2.454 -0.859 1.00 0.00 N ATOM 67 CA ILE A 6 -5.328 -1.156 -1.221 1.00 0.00 C ATOM 68 C ILE A 6 -4.477 -0.587 -0.085 1.00 0.00 C ATOM 69 O ILE A 6 -3.349 -1.039 0.075 1.00 0.00 O ATOM 70 CB ILE A 6 -6.385 -0.200 -1.810 1.00 0.00 C ATOM 71 CG1 ILE A 6 -7.743 -0.375 -1.137 1.00 0.00 C ATOM 72 CG2 ILE A 6 -6.494 -0.461 -3.310 1.00 0.00 C ATOM 73 CD1 ILE A 6 -8.726 0.777 -1.369 1.00 0.00 C ATOM 0 H ILE A 6 -6.526 -2.399 -0.071 1.00 0.00 H new ATOM 0 HA ILE A 6 -4.636 -1.293 -2.052 1.00 0.00 H new ATOM 0 HB ILE A 6 -6.072 0.828 -1.629 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -8.195 -1.299 -1.497 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -7.589 -0.493 -0.064 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -7.238 0.208 -3.743 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -5.528 -0.282 -3.782 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -6.794 -1.495 -3.478 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -9.663 0.565 -0.854 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -8.300 1.702 -0.982 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -8.916 0.884 -2.437 1.00 0.00 H new ATOM 85 N ALA A 7 -4.999 0.400 0.655 1.00 0.00 N ATOM 86 CA ALA A 7 -4.381 1.272 1.655 1.00 0.00 C ATOM 87 C ALA A 7 -2.879 1.543 1.462 1.00 0.00 C ATOM 88 O ALA A 7 -2.529 2.587 0.909 1.00 0.00 O ATOM 89 CB ALA A 7 -4.729 0.763 3.058 1.00 0.00 C ATOM 0 H ALA A 7 -5.987 0.632 0.551 1.00 0.00 H new ATOM 0 HA ALA A 7 -4.812 2.263 1.514 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -4.270 1.411 3.804 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -5.811 0.769 3.189 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -4.354 -0.253 3.180 1.00 0.00 H new ATOM 95 N GLY A 8 -2.002 0.601 1.832 1.00 0.00 N ATOM 96 CA GLY A 8 -0.579 0.588 1.496 1.00 0.00 C ATOM 97 C GLY A 8 -0.302 0.915 0.022 1.00 0.00 C ATOM 98 O GLY A 8 0.687 1.575 -0.304 1.00 0.00 O ATOM 0 H GLY A 8 -2.279 -0.203 2.396 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -0.057 1.309 2.125 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -0.167 -0.394 1.727 1.00 0.00 H new ATOM 102 N PHE A 9 -1.212 0.530 -0.880 1.00 0.00 N ATOM 103 CA PHE A 9 -1.142 0.854 -2.300 1.00 0.00 C ATOM 104 C PHE A 9 -1.198 2.358 -2.606 1.00 0.00 C ATOM 105 O PHE A 9 -0.834 2.789 -3.697 1.00 0.00 O ATOM 106 CB PHE A 9 -2.288 0.173 -3.045 1.00 0.00 C ATOM 107 CG PHE A 9 -1.960 0.010 -4.512 1.00 0.00 C ATOM 108 CD1 PHE A 9 -0.958 -0.900 -4.898 1.00 0.00 C ATOM 109 CD2 PHE A 9 -2.549 0.856 -5.469 1.00 0.00 C ATOM 110 CE1 PHE A 9 -0.550 -0.969 -6.240 1.00 0.00 C ATOM 111 CE2 PHE A 9 -2.142 0.785 -6.812 1.00 0.00 C ATOM 112 CZ PHE A 9 -1.148 -0.132 -7.200 1.00 0.00 C ATOM 0 H PHE A 9 -2.031 -0.026 -0.634 1.00 0.00 H new ATOM 0 HA PHE A 9 -0.170 0.492 -2.634 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -2.485 -0.803 -2.602 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -3.198 0.762 -2.936 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.503 -1.546 -4.162 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -3.313 1.559 -5.172 1.00 0.00 H new ATOM 0 HE1 PHE A 9 0.222 -1.664 -6.535 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -2.593 1.435 -7.547 1.00 0.00 H new ATOM 0 HZ PHE A 9 -0.844 -0.193 -8.235 1.00 0.00 H new ATOM 122 N ILE A 10 -1.666 3.161 -1.656 1.00 0.00 N ATOM 123 CA ILE A 10 -1.786 4.601 -1.766 1.00 0.00 C ATOM 124 C ILE A 10 -0.784 5.248 -0.813 1.00 0.00 C ATOM 125 O ILE A 10 -0.171 6.254 -1.165 1.00 0.00 O ATOM 126 CB ILE A 10 -3.253 4.995 -1.487 1.00 0.00 C ATOM 127 CG1 ILE A 10 -4.221 4.376 -2.524 1.00 0.00 C ATOM 128 CG2 ILE A 10 -3.420 6.513 -1.536 1.00 0.00 C ATOM 129 CD1 ILE A 10 -4.936 3.148 -1.969 1.00 0.00 C ATOM 0 H ILE A 10 -1.984 2.807 -0.754 1.00 0.00 H new ATOM 0 HA ILE A 10 -1.546 4.959 -2.767 1.00 0.00 H new ATOM 0 HB ILE A 10 -3.495 4.615 -0.495 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -4.958 5.121 -2.823 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -3.665 4.099 -3.420 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -4.460 6.771 -1.337 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -2.781 6.974 -0.783 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -3.138 6.878 -2.523 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -5.606 2.743 -2.728 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -4.200 2.392 -1.694 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -5.513 3.430 -1.088 1.00 0.00 H new