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+ 142:sc= 0.109 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.242 -6.707 5.181 1.00 0.00 N ATOM 2 CA GLY A 1 -11.871 -6.389 3.885 1.00 0.00 C ATOM 3 C GLY A 1 -10.804 -6.012 2.867 1.00 0.00 C ATOM 4 O GLY A 1 -9.729 -5.574 3.272 1.00 0.00 O ATOM 0 H1 GLY A 1 -11.837 -6.346 5.954 1.00 0.00 H new ATOM 0 H2 GLY A 1 -11.141 -7.738 5.274 1.00 0.00 H new ATOM 0 H3 GLY A 1 -10.304 -6.261 5.230 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -12.440 -7.247 3.527 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -12.577 -5.567 4.006 1.00 0.00 H new ATOM 10 N LEU A 2 -11.100 -6.173 1.569 1.00 0.00 N ATOM 11 CA LEU A 2 -10.134 -6.060 0.465 1.00 0.00 C ATOM 12 C LEU A 2 -9.375 -4.728 0.416 1.00 0.00 C ATOM 13 O LEU A 2 -8.255 -4.690 -0.083 1.00 0.00 O ATOM 14 CB LEU A 2 -10.837 -6.351 -0.875 1.00 0.00 C ATOM 15 CG LEU A 2 -11.808 -5.244 -1.356 1.00 0.00 C ATOM 16 CD1 LEU A 2 -11.146 -4.270 -2.343 1.00 0.00 C ATOM 17 CD2 LEU A 2 -13.033 -5.867 -2.035 1.00 0.00 C ATOM 0 H LEU A 2 -12.044 -6.391 1.249 1.00 0.00 H new ATOM 0 HA LEU A 2 -9.365 -6.810 0.653 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -10.077 -6.506 -1.641 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -11.391 -7.285 -0.783 1.00 0.00 H new ATOM 0 HG LEU A 2 -12.104 -4.686 -0.468 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -11.869 -3.514 -2.649 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -10.297 -3.785 -1.862 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -10.802 -4.818 -3.220 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -13.706 -5.077 -2.367 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -12.712 -6.456 -2.894 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -13.553 -6.512 -1.327 1.00 0.00 H new ATOM 29 N PHE A 3 -9.937 -3.660 0.992 1.00 0.00 N ATOM 30 CA PHE A 3 -9.304 -2.351 1.108 1.00 0.00 C ATOM 31 C PHE A 3 -7.940 -2.487 1.770 1.00 0.00 C ATOM 32 O PHE A 3 -6.928 -2.016 1.264 1.00 0.00 O ATOM 33 CB PHE A 3 -10.203 -1.498 2.004 1.00 0.00 C ATOM 34 CG PHE A 3 -9.906 -0.012 1.953 1.00 0.00 C ATOM 35 CD1 PHE A 3 -10.328 0.756 0.852 1.00 0.00 C ATOM 36 CD2 PHE A 3 -9.182 0.601 2.996 1.00 0.00 C ATOM 37 CE1 PHE A 3 -10.030 2.129 0.793 1.00 0.00 C ATOM 38 CE2 PHE A 3 -8.890 1.976 2.938 1.00 0.00 C ATOM 39 CZ PHE A 3 -9.312 2.740 1.837 1.00 0.00 C ATOM 0 H PHE A 3 -10.871 -3.688 1.400 1.00 0.00 H new ATOM 0 HA PHE A 3 -9.172 -1.902 0.123 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -11.242 -1.659 1.715 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -10.101 -1.842 3.033 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -10.882 0.290 0.051 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -8.851 0.014 3.840 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -10.353 2.715 -0.055 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -8.341 2.445 3.741 1.00 0.00 H new ATOM 0 HZ PHE A 3 -9.085 3.795 1.792 1.00 0.00 H new ATOM 49 N GLY A 4 -7.946 -3.218 2.881 1.00 0.00 N ATOM 50 CA GLY A 4 -6.777 -3.534 3.690 1.00 0.00 C ATOM 51 C GLY A 4 -5.749 -4.429 2.992 1.00 0.00 C ATOM 52 O GLY A 4 -4.660 -4.593 3.536 1.00 0.00 O ATOM 0 H GLY A 4 -8.804 -3.623 3.257 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -6.291 -2.604 3.984 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -7.106 -4.025 4.606 1.00 0.00 H new ATOM 56 N ALA A 5 -6.059 -5.002 1.819 1.00 0.00 N ATOM 57 CA ALA A 5 -5.069 -5.691 0.992 1.00 0.00 C ATOM 58 C ALA A 5 -4.394 -4.742 -0.007 1.00 0.00 C ATOM 59 O ALA A 5 -3.321 -5.071 -0.508 1.00 0.00 O ATOM 60 CB ALA A 5 -5.724 -6.862 0.251 1.00 0.00 C ATOM 0 H ALA A 5 -6.999 -4.999 1.423 1.00 0.00 H new ATOM 0 HA ALA A 5 -4.293 -6.071 1.657 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -4.978 -7.368 -0.362 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -6.137 -7.565 0.974 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -6.524 -6.487 -0.387 1.00 0.00 H new ATOM 66 N ILE A 6 -5.010 -3.591 -0.309 1.00 0.00 N ATOM 67 CA ILE A 6 -4.452 -2.530 -1.134 1.00 0.00 C ATOM 68 C ILE A 6 -4.271 -1.258 -0.311 1.00 0.00 C ATOM 69 O ILE A 6 -3.354 -1.220 0.502 1.00 0.00 O ATOM 70 CB ILE A 6 -5.204 -2.356 -2.468 1.00 0.00 C ATOM 71 CG1 ILE A 6 -6.703 -2.601 -2.288 1.00 0.00 C ATOM 72 CG2 ILE A 6 -4.593 -3.333 -3.465 1.00 0.00 C ATOM 73 CD1 ILE A 6 -7.574 -2.090 -3.440 1.00 0.00 C ATOM 0 H ILE A 6 -5.946 -3.373 0.032 1.00 0.00 H new ATOM 0 HA ILE A 6 -3.451 -2.819 -1.454 1.00 0.00 H new ATOM 0 HB ILE A 6 -5.102 -1.335 -2.835 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -6.871 -3.671 -2.169 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -7.028 -2.123 -1.364 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -5.101 -3.239 -4.425 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -3.534 -3.109 -3.592 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -4.706 -4.351 -3.093 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -8.621 -2.306 -3.228 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -7.440 -1.014 -3.548 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -7.281 -2.586 -4.365 1.00 0.00 H new ATOM 85 N ALA A 7 -5.131 -0.254 -0.527 1.00 0.00 N ATOM 86 CA ALA A 7 -5.141 1.119 -0.033 1.00 0.00 C ATOM 87 C ALA A 7 -3.757 1.698 0.289 1.00 0.00 C ATOM 88 O ALA A 7 -3.208 2.418 -0.545 1.00 0.00 O ATOM 89 CB ALA A 7 -6.138 1.225 1.125 1.00 0.00 C ATOM 0 H ALA A 7 -5.938 -0.413 -1.131 1.00 0.00 H new ATOM 0 HA ALA A 7 -5.476 1.761 -0.848 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -6.152 2.248 1.501 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -7.134 0.954 0.774 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -5.839 0.549 1.926 1.00 0.00 H new ATOM 95 N GLY A 8 -3.161 1.343 1.433 1.00 0.00 N ATOM 96 CA GLY A 8 -1.769 1.624 1.769 1.00 0.00 C ATOM 97 C GLY A 8 -0.783 1.261 0.651 1.00 0.00 C ATOM 98 O GLY A 8 0.200 1.971 0.479 1.00 0.00 O ATOM 0 H GLY A 8 -3.653 0.837 2.170 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -1.667 2.684 2.002 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -1.503 1.072 2.670 1.00 0.00 H new ATOM 102 N PHE A 9 -1.066 0.240 -0.169 1.00 0.00 N ATOM 103 CA PHE A 9 -0.271 -0.114 -1.347 1.00 0.00 C ATOM 104 C PHE A 9 -0.152 1.037 -2.359 1.00 0.00 C ATOM 105 O PHE A 9 0.762 1.056 -3.180 1.00 0.00 O ATOM 106 CB PHE A 9 -0.941 -1.321 -2.015 1.00 0.00 C ATOM 107 CG PHE A 9 -0.134 -1.947 -3.132 1.00 0.00 C ATOM 108 CD1 PHE A 9 1.037 -2.663 -2.825 1.00 0.00 C ATOM 109 CD2 PHE A 9 -0.529 -1.793 -4.474 1.00 0.00 C ATOM 110 CE1 PHE A 9 1.823 -3.205 -3.855 1.00 0.00 C ATOM 111 CE2 PHE A 9 0.253 -2.344 -5.505 1.00 0.00 C ATOM 112 CZ PHE A 9 1.431 -3.048 -5.196 1.00 0.00 C ATOM 0 H PHE A 9 -1.869 -0.373 -0.027 1.00 0.00 H new ATOM 0 HA PHE A 9 0.744 -0.343 -1.021 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -1.136 -2.079 -1.256 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -1.908 -1.011 -2.412 1.00 0.00 H new ATOM 0 HD1 PHE A 9 1.332 -2.796 -1.795 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -1.433 -1.252 -4.712 1.00 0.00 H new ATOM 0 HE1 PHE A 9 2.729 -3.743 -3.617 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -0.051 -2.227 -6.535 1.00 0.00 H new ATOM 0 HZ PHE A 9 2.034 -3.467 -5.988 1.00 0.00 H new ATOM 122 N ILE A 10 -1.086 1.992 -2.316 1.00 0.00 N ATOM 123 CA ILE A 10 -1.208 3.114 -3.231 1.00 0.00 C ATOM 124 C ILE A 10 -0.931 4.408 -2.459 1.00 0.00 C ATOM 125 O ILE A 10 -0.105 5.213 -2.887 1.00 0.00 O ATOM 126 CB ILE A 10 -2.612 3.072 -3.879 1.00 0.00 C ATOM 127 CG1 ILE A 10 -2.847 1.762 -4.673 1.00 0.00 C ATOM 128 CG2 ILE A 10 -2.802 4.258 -4.832 1.00 0.00 C ATOM 129 CD1 ILE A 10 -3.783 0.805 -3.932 1.00 0.00 C ATOM 0 H ILE A 10 -1.813 1.997 -1.601 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.480 3.063 -4.041 1.00 0.00 H new ATOM 0 HB ILE A 10 -3.333 3.123 -3.063 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -3.270 2.000 -5.649 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -1.891 1.269 -4.851 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -3.795 4.211 -5.278 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -2.697 5.191 -4.278 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -2.049 4.217 -5.619 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.921 -0.100 -4.524 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -3.348 0.545 -2.967 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -4.748 1.287 -3.777 1.00 0.00 H new