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+ -103:sc= 0.124 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -12.430 -6.858 4.354 1.00 0.00 N ATOM 2 CA GLY A 1 -13.035 -6.081 3.256 1.00 0.00 C ATOM 3 C GLY A 1 -11.950 -5.552 2.328 1.00 0.00 C ATOM 4 O GLY A 1 -10.803 -5.442 2.756 1.00 0.00 O ATOM 0 H1 GLY A 1 -12.552 -7.874 4.168 1.00 0.00 H new ATOM 0 H2 GLY A 1 -11.416 -6.637 4.418 1.00 0.00 H new ATOM 0 H3 GLY A 1 -12.895 -6.612 5.251 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -13.729 -6.708 2.696 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -13.612 -5.251 3.663 1.00 0.00 H new ATOM 10 N LEU A 2 -12.314 -5.225 1.080 1.00 0.00 N ATOM 11 CA LEU A 2 -11.395 -4.896 -0.016 1.00 0.00 C ATOM 12 C LEU A 2 -10.366 -3.803 0.298 1.00 0.00 C ATOM 13 O LEU A 2 -9.271 -3.834 -0.253 1.00 0.00 O ATOM 14 CB LEU A 2 -12.175 -4.539 -1.295 1.00 0.00 C ATOM 15 CG LEU A 2 -12.981 -3.217 -1.250 1.00 0.00 C ATOM 16 CD1 LEU A 2 -13.175 -2.687 -2.677 1.00 0.00 C ATOM 17 CD2 LEU A 2 -14.363 -3.388 -0.599 1.00 0.00 C ATOM 0 H LEU A 2 -13.293 -5.181 0.797 1.00 0.00 H new ATOM 0 HA LEU A 2 -10.813 -5.805 -0.169 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -11.469 -4.483 -2.124 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -12.864 -5.354 -1.517 1.00 0.00 H new ATOM 0 HG LEU A 2 -12.409 -2.515 -0.643 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -13.742 -1.757 -2.646 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -12.202 -2.504 -3.132 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -13.719 -3.424 -3.268 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -14.884 -2.431 -0.594 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -14.945 -4.115 -1.166 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -14.242 -3.740 0.425 1.00 0.00 H new ATOM 29 N PHE A 3 -10.668 -2.887 1.222 1.00 0.00 N ATOM 30 CA PHE A 3 -9.766 -1.840 1.684 1.00 0.00 C ATOM 31 C PHE A 3 -8.445 -2.444 2.150 1.00 0.00 C ATOM 32 O PHE A 3 -7.363 -2.015 1.763 1.00 0.00 O ATOM 33 CB PHE A 3 -10.453 -1.177 2.877 1.00 0.00 C ATOM 34 CG PHE A 3 -9.875 0.170 3.264 1.00 0.00 C ATOM 35 CD1 PHE A 3 -10.294 1.336 2.594 1.00 0.00 C ATOM 36 CD2 PHE A 3 -8.900 0.260 4.277 1.00 0.00 C ATOM 37 CE1 PHE A 3 -9.740 2.583 2.934 1.00 0.00 C ATOM 38 CE2 PHE A 3 -8.349 1.508 4.617 1.00 0.00 C ATOM 39 CZ PHE A 3 -8.767 2.669 3.944 1.00 0.00 C ATOM 0 H PHE A 3 -11.578 -2.857 1.681 1.00 0.00 H new ATOM 0 HA PHE A 3 -9.555 -1.131 0.883 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -11.511 -1.052 2.648 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -10.389 -1.846 3.735 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -11.042 1.272 1.818 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -8.575 -0.631 4.793 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -10.063 3.475 2.418 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -7.604 1.575 5.396 1.00 0.00 H new ATOM 0 HZ PHE A 3 -8.340 3.627 4.203 1.00 0.00 H new ATOM 49 N GLY A 4 -8.583 -3.504 2.941 1.00 0.00 N ATOM 50 CA GLY A 4 -7.486 -4.296 3.482 1.00 0.00 C ATOM 51 C GLY A 4 -6.678 -5.062 2.428 1.00 0.00 C ATOM 52 O GLY A 4 -5.628 -5.598 2.774 1.00 0.00 O ATOM 0 H GLY A 4 -9.498 -3.847 3.233 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -6.813 -3.636 4.029 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -7.889 -5.008 4.202 1.00 0.00 H new ATOM 56 N ALA A 5 -7.133 -5.127 1.167 1.00 0.00 N ATOM 57 CA ALA A 5 -6.353 -5.672 0.057 1.00 0.00 C ATOM 58 C ALA A 5 -5.553 -4.586 -0.676 1.00 0.00 C ATOM 59 O ALA A 5 -4.636 -4.920 -1.424 1.00 0.00 O ATOM 60 CB ALA A 5 -7.284 -6.392 -0.925 1.00 0.00 C ATOM 0 H ALA A 5 -8.059 -4.799 0.892 1.00 0.00 H new ATOM 0 HA ALA A 5 -5.635 -6.379 0.473 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -6.699 -6.797 -1.751 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -7.797 -7.205 -0.411 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -8.019 -5.687 -1.313 1.00 0.00 H new ATOM 66 N ILE A 6 -5.889 -3.306 -0.473 1.00 0.00 N ATOM 67 CA ILE A 6 -5.189 -2.152 -1.016 1.00 0.00 C ATOM 68 C ILE A 6 -4.588 -1.324 0.115 1.00 0.00 C ATOM 69 O ILE A 6 -3.565 -1.733 0.654 1.00 0.00 O ATOM 70 CB ILE A 6 -6.027 -1.365 -2.044 1.00 0.00 C ATOM 71 CG1 ILE A 6 -7.505 -1.345 -1.664 1.00 0.00 C ATOM 72 CG2 ILE A 6 -5.822 -2.000 -3.414 1.00 0.00 C ATOM 73 CD1 ILE A 6 -8.343 -0.284 -2.385 1.00 0.00 C ATOM 0 H ILE A 6 -6.691 -3.043 0.099 1.00 0.00 H new ATOM 0 HA ILE A 6 -4.347 -2.499 -1.615 1.00 0.00 H new ATOM 0 HB ILE A 6 -5.697 -0.326 -2.063 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -7.932 -2.326 -1.871 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -7.587 -1.183 -0.589 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -6.407 -1.458 -4.157 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -4.766 -1.957 -3.681 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -6.146 -3.040 -3.385 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -9.378 -0.348 -2.049 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -7.949 0.707 -2.159 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -8.299 -0.455 -3.461 1.00 0.00 H new ATOM 85 N ALA A 7 -5.203 -0.180 0.436 1.00 0.00 N ATOM 86 CA ALA A 7 -4.804 0.892 1.340 1.00 0.00 C ATOM 87 C ALA A 7 -3.287 1.099 1.463 1.00 0.00 C ATOM 88 O ALA A 7 -2.754 1.975 0.783 1.00 0.00 O ATOM 89 CB ALA A 7 -5.519 0.711 2.684 1.00 0.00 C ATOM 0 H ALA A 7 -6.105 0.037 0.012 1.00 0.00 H new ATOM 0 HA ALA A 7 -5.129 1.834 0.899 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -5.224 1.510 3.364 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -6.598 0.745 2.530 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -5.245 -0.252 3.115 1.00 0.00 H new ATOM 95 N GLY A 8 -2.582 0.271 2.246 1.00 0.00 N ATOM 96 CA GLY A 8 -1.124 0.200 2.287 1.00 0.00 C ATOM 97 C GLY A 8 -0.481 0.141 0.895 1.00 0.00 C ATOM 98 O GLY A 8 0.573 0.740 0.692 1.00 0.00 O ATOM 0 H GLY A 8 -3.029 -0.386 2.886 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -0.740 1.069 2.821 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -0.826 -0.681 2.855 1.00 0.00 H new ATOM 102 N PHE A 9 -1.136 -0.494 -0.087 1.00 0.00 N ATOM 103 CA PHE A 9 -0.708 -0.525 -1.488 1.00 0.00 C ATOM 104 C PHE A 9 -0.551 0.869 -2.109 1.00 0.00 C ATOM 105 O PHE A 9 0.123 1.021 -3.123 1.00 0.00 O ATOM 106 CB PHE A 9 -1.749 -1.307 -2.298 1.00 0.00 C ATOM 107 CG PHE A 9 -1.307 -1.676 -3.702 1.00 0.00 C ATOM 108 CD1 PHE A 9 -0.218 -2.548 -3.891 1.00 0.00 C ATOM 109 CD2 PHE A 9 -1.966 -1.131 -4.821 1.00 0.00 C ATOM 110 CE1 PHE A 9 0.214 -2.868 -5.190 1.00 0.00 C ATOM 111 CE2 PHE A 9 -1.539 -1.458 -6.120 1.00 0.00 C ATOM 112 CZ PHE A 9 -0.448 -2.325 -6.305 1.00 0.00 C ATOM 0 H PHE A 9 -1.999 -1.012 0.078 1.00 0.00 H new ATOM 0 HA PHE A 9 0.273 -0.999 -1.514 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -2.000 -2.220 -1.758 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.661 -0.714 -2.362 1.00 0.00 H new ATOM 0 HD1 PHE A 9 0.287 -2.972 -3.036 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -2.801 -0.461 -4.681 1.00 0.00 H new ATOM 0 HE1 PHE A 9 1.055 -3.531 -5.331 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -2.050 -1.043 -6.976 1.00 0.00 H new ATOM 0 HZ PHE A 9 -0.119 -2.574 -7.303 1.00 0.00 H new ATOM 122 N ILE A 10 -1.185 1.881 -1.515 1.00 0.00 N ATOM 123 CA ILE A 10 -1.191 3.260 -1.958 1.00 0.00 C ATOM 124 C ILE A 10 -0.443 4.101 -0.921 1.00 0.00 C ATOM 125 O ILE A 10 0.467 4.842 -1.287 1.00 0.00 O ATOM 126 CB ILE A 10 -2.656 3.697 -2.192 1.00 0.00 C ATOM 127 CG1 ILE A 10 -3.342 2.855 -3.297 1.00 0.00 C ATOM 128 CG2 ILE A 10 -2.719 5.169 -2.604 1.00 0.00 C ATOM 129 CD1 ILE A 10 -4.325 1.842 -2.712 1.00 0.00 C ATOM 0 H ILE A 10 -1.735 1.744 -0.667 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.673 3.397 -2.907 1.00 0.00 H new ATOM 0 HB ILE A 10 -3.181 3.543 -1.250 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -3.869 3.517 -3.984 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.583 2.331 -3.878 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -3.758 5.458 -2.764 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -2.288 5.786 -1.816 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -2.156 5.313 -3.526 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -4.784 1.272 -3.520 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -3.794 1.163 -2.045 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -5.099 2.367 -2.153 1.00 0.00 H new