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+ -110:sc= 0.0786 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -10.284 -7.957 4.709 1.00 0.00 N ATOM 2 CA GLY A 1 -11.175 -6.919 4.156 1.00 0.00 C ATOM 3 C GLY A 1 -10.448 -6.133 3.076 1.00 0.00 C ATOM 4 O GLY A 1 -9.223 -6.054 3.124 1.00 0.00 O ATOM 0 H1 GLY A 1 -10.618 -8.896 4.411 1.00 0.00 H new ATOM 0 H2 GLY A 1 -9.316 -7.807 4.359 1.00 0.00 H new ATOM 0 H3 GLY A 1 -10.289 -7.901 5.747 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -12.071 -7.380 3.741 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -11.501 -6.247 4.950 1.00 0.00 H new ATOM 10 N LEU A 2 -11.194 -5.560 2.119 1.00 0.00 N ATOM 11 CA LEU A 2 -10.663 -4.964 0.885 1.00 0.00 C ATOM 12 C LEU A 2 -9.578 -3.904 1.107 1.00 0.00 C ATOM 13 O LEU A 2 -8.690 -3.766 0.271 1.00 0.00 O ATOM 14 CB LEU A 2 -11.821 -4.418 0.024 1.00 0.00 C ATOM 15 CG LEU A 2 -12.556 -3.183 0.602 1.00 0.00 C ATOM 16 CD1 LEU A 2 -11.991 -1.856 0.072 1.00 0.00 C ATOM 17 CD2 LEU A 2 -14.049 -3.242 0.258 1.00 0.00 C ATOM 0 H LEU A 2 -12.210 -5.497 2.185 1.00 0.00 H new ATOM 0 HA LEU A 2 -10.156 -5.767 0.350 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -11.429 -4.158 -0.959 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -12.549 -5.216 -0.124 1.00 0.00 H new ATOM 0 HG LEU A 2 -12.405 -3.215 1.681 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -12.543 -1.025 0.510 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -10.938 -1.775 0.343 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -12.090 -1.826 -1.013 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -14.552 -2.368 0.671 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -14.173 -3.254 -0.825 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -14.485 -4.146 0.683 1.00 0.00 H new ATOM 29 N PHE A 3 -9.603 -3.208 2.248 1.00 0.00 N ATOM 30 CA PHE A 3 -8.638 -2.179 2.619 1.00 0.00 C ATOM 31 C PHE A 3 -7.220 -2.724 2.529 1.00 0.00 C ATOM 32 O PHE A 3 -6.341 -2.135 1.909 1.00 0.00 O ATOM 33 CB PHE A 3 -8.930 -1.801 4.072 1.00 0.00 C ATOM 34 CG PHE A 3 -8.277 -0.509 4.524 1.00 0.00 C ATOM 35 CD1 PHE A 3 -8.819 0.731 4.135 1.00 0.00 C ATOM 36 CD2 PHE A 3 -7.107 -0.545 5.308 1.00 0.00 C ATOM 37 CE1 PHE A 3 -8.194 1.928 4.527 1.00 0.00 C ATOM 38 CE2 PHE A 3 -6.487 0.654 5.704 1.00 0.00 C ATOM 39 CZ PHE A 3 -7.028 1.890 5.312 1.00 0.00 C ATOM 0 H PHE A 3 -10.320 -3.353 2.959 1.00 0.00 H new ATOM 0 HA PHE A 3 -8.721 -1.322 1.951 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -10.009 -1.714 4.203 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -8.594 -2.610 4.720 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -9.716 0.763 3.535 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -6.686 -1.494 5.605 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -8.610 2.878 4.225 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -5.594 0.624 6.310 1.00 0.00 H new ATOM 0 HZ PHE A 3 -6.549 2.810 5.613 1.00 0.00 H new ATOM 49 N GLY A 4 -7.059 -3.904 3.120 1.00 0.00 N ATOM 50 CA GLY A 4 -5.810 -4.646 3.208 1.00 0.00 C ATOM 51 C GLY A 4 -5.268 -5.129 1.860 1.00 0.00 C ATOM 52 O GLY A 4 -4.133 -5.595 1.821 1.00 0.00 O ATOM 0 H GLY A 4 -7.834 -4.390 3.571 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -5.059 -4.015 3.683 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -5.959 -5.509 3.857 1.00 0.00 H new ATOM 56 N ALA A 5 -6.043 -5.031 0.769 1.00 0.00 N ATOM 57 CA ALA A 5 -5.536 -5.278 -0.581 1.00 0.00 C ATOM 58 C ALA A 5 -4.989 -4.002 -1.235 1.00 0.00 C ATOM 59 O ALA A 5 -4.199 -4.097 -2.171 1.00 0.00 O ATOM 60 CB ALA A 5 -6.650 -5.872 -1.449 1.00 0.00 C ATOM 0 H ALA A 5 -7.031 -4.780 0.801 1.00 0.00 H new ATOM 0 HA ALA A 5 -4.709 -5.984 -0.500 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -6.270 -6.055 -2.454 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -6.989 -6.811 -1.013 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -7.485 -5.173 -1.499 1.00 0.00 H new ATOM 66 N ILE A 6 -5.442 -2.824 -0.787 1.00 0.00 N ATOM 67 CA ILE A 6 -5.057 -1.513 -1.290 1.00 0.00 C ATOM 68 C ILE A 6 -4.347 -0.688 -0.220 1.00 0.00 C ATOM 69 O ILE A 6 -3.171 -0.929 0.029 1.00 0.00 O ATOM 70 CB ILE A 6 -6.217 -0.802 -2.013 1.00 0.00 C ATOM 71 CG1 ILE A 6 -7.556 -1.100 -1.342 1.00 0.00 C ATOM 72 CG2 ILE A 6 -6.225 -1.254 -3.470 1.00 0.00 C ATOM 73 CD1 ILE A 6 -8.683 -0.136 -1.729 1.00 0.00 C ATOM 0 H ILE A 6 -6.120 -2.764 -0.027 1.00 0.00 H new ATOM 0 HA ILE A 6 -4.310 -1.651 -2.071 1.00 0.00 H new ATOM 0 HB ILE A 6 -6.071 0.277 -1.960 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -7.859 -2.116 -1.597 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -7.422 -1.069 -0.261 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -7.040 -0.761 -3.999 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -5.277 -0.990 -3.938 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -6.364 -2.334 -3.515 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -9.598 -0.419 -1.209 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -8.405 0.880 -1.449 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -8.848 -0.183 -2.805 1.00 0.00 H new ATOM 85 N ALA A 7 -5.057 0.285 0.362 1.00 0.00 N ATOM 86 CA ALA A 7 -4.646 1.332 1.286 1.00 0.00 C ATOM 87 C ALA A 7 -3.211 1.833 1.090 1.00 0.00 C ATOM 88 O ALA A 7 -3.030 2.837 0.403 1.00 0.00 O ATOM 89 CB ALA A 7 -4.953 0.877 2.715 1.00 0.00 C ATOM 0 H ALA A 7 -6.056 0.360 0.168 1.00 0.00 H new ATOM 0 HA ALA A 7 -5.232 2.224 1.065 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -4.649 1.653 3.417 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -6.023 0.694 2.817 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -4.406 -0.041 2.930 1.00 0.00 H new ATOM 95 N GLY A 8 -2.200 1.125 1.610 1.00 0.00 N ATOM 96 CA GLY A 8 -0.787 1.376 1.342 1.00 0.00 C ATOM 97 C GLY A 8 -0.472 1.514 -0.152 1.00 0.00 C ATOM 98 O GLY A 8 0.394 2.311 -0.513 1.00 0.00 O ATOM 0 H GLY A 8 -2.352 0.342 2.245 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -0.482 2.287 1.857 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -0.194 0.561 1.758 1.00 0.00 H new ATOM 102 N PHE A 9 -1.229 0.851 -1.037 1.00 0.00 N ATOM 103 CA PHE A 9 -1.088 1.007 -2.482 1.00 0.00 C ATOM 104 C PHE A 9 -1.323 2.448 -2.964 1.00 0.00 C ATOM 105 O PHE A 9 -0.847 2.832 -4.030 1.00 0.00 O ATOM 106 CB PHE A 9 -2.088 0.075 -3.167 1.00 0.00 C ATOM 107 CG PHE A 9 -1.820 -0.089 -4.646 1.00 0.00 C ATOM 108 CD1 PHE A 9 -0.674 -0.785 -5.072 1.00 0.00 C ATOM 109 CD2 PHE A 9 -2.676 0.505 -5.592 1.00 0.00 C ATOM 110 CE1 PHE A 9 -0.388 -0.894 -6.444 1.00 0.00 C ATOM 111 CE2 PHE A 9 -2.390 0.394 -6.964 1.00 0.00 C ATOM 112 CZ PHE A 9 -1.248 -0.308 -7.390 1.00 0.00 C ATOM 0 H PHE A 9 -1.957 0.191 -0.765 1.00 0.00 H new ATOM 0 HA PHE A 9 -0.060 0.756 -2.742 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -2.055 -0.903 -2.686 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -3.096 0.465 -3.026 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.014 -1.235 -4.345 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -3.552 1.046 -5.264 1.00 0.00 H new ATOM 0 HE1 PHE A 9 0.492 -1.428 -6.772 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -3.047 0.848 -7.691 1.00 0.00 H new ATOM 0 HZ PHE A 9 -1.031 -0.397 -8.444 1.00 0.00 H new ATOM 122 N ILE A 10 -2.064 3.241 -2.187 1.00 0.00 N ATOM 123 CA ILE A 10 -2.462 4.609 -2.488 1.00 0.00 C ATOM 124 C ILE A 10 -1.741 5.561 -1.533 1.00 0.00 C ATOM 125 O ILE A 10 -1.219 6.586 -1.964 1.00 0.00 O ATOM 126 CB ILE A 10 -4.003 4.710 -2.388 1.00 0.00 C ATOM 127 CG1 ILE A 10 -4.691 3.837 -3.465 1.00 0.00 C ATOM 128 CG2 ILE A 10 -4.482 6.154 -2.565 1.00 0.00 C ATOM 129 CD1 ILE A 10 -5.312 2.591 -2.843 1.00 0.00 C ATOM 0 H ILE A 10 -2.419 2.925 -1.284 1.00 0.00 H new ATOM 0 HA ILE A 10 -2.178 4.894 -3.501 1.00 0.00 H new ATOM 0 HB ILE A 10 -4.274 4.354 -1.394 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -5.462 4.418 -3.971 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -3.963 3.546 -4.222 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -5.569 6.189 -2.489 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -4.044 6.781 -1.788 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -4.175 6.522 -3.544 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -5.789 1.995 -3.621 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -4.535 2.000 -2.359 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -6.057 2.886 -2.104 1.00 0.00 H new