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= 0.133 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -9.608 -6.993 5.145 1.00 0.00 N ATOM 2 CA GLY A 1 -10.539 -6.327 4.214 1.00 0.00 C ATOM 3 C GLY A 1 -9.769 -5.715 3.052 1.00 0.00 C ATOM 4 O GLY A 1 -8.574 -5.470 3.197 1.00 0.00 O ATOM 0 H1 GLY A 1 -9.736 -8.023 5.086 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.629 -6.751 4.890 1.00 0.00 H new ATOM 0 H3 GLY A 1 -9.801 -6.675 6.116 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -11.267 -7.046 3.839 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -11.098 -5.552 4.739 1.00 0.00 H new ATOM 10 N LEU A 2 -10.446 -5.465 1.921 1.00 0.00 N ATOM 11 CA LEU A 2 -9.830 -5.077 0.643 1.00 0.00 C ATOM 12 C LEU A 2 -8.944 -3.828 0.718 1.00 0.00 C ATOM 13 O LEU A 2 -8.022 -3.697 -0.081 1.00 0.00 O ATOM 14 CB LEU A 2 -10.915 -4.926 -0.441 1.00 0.00 C ATOM 15 CG LEU A 2 -11.817 -3.677 -0.286 1.00 0.00 C ATOM 16 CD1 LEU A 2 -11.333 -2.495 -1.140 1.00 0.00 C ATOM 17 CD2 LEU A 2 -13.260 -4.010 -0.686 1.00 0.00 C ATOM 0 H LEU A 2 -11.463 -5.529 1.869 1.00 0.00 H new ATOM 0 HA LEU A 2 -9.150 -5.886 0.376 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -10.431 -4.889 -1.417 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -11.545 -5.815 -0.431 1.00 0.00 H new ATOM 0 HG LEU A 2 -11.768 -3.386 0.763 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -11.999 -1.645 -0.995 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -10.322 -2.219 -0.840 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -11.334 -2.782 -2.192 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -13.883 -3.123 -0.572 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -13.283 -4.339 -1.725 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -13.641 -4.805 -0.045 1.00 0.00 H new ATOM 29 N PHE A 3 -9.165 -2.950 1.702 1.00 0.00 N ATOM 30 CA PHE A 3 -8.349 -1.767 1.953 1.00 0.00 C ATOM 31 C PHE A 3 -6.886 -2.165 2.087 1.00 0.00 C ATOM 32 O PHE A 3 -6.010 -1.631 1.418 1.00 0.00 O ATOM 33 CB PHE A 3 -8.824 -1.164 3.276 1.00 0.00 C ATOM 34 CG PHE A 3 -8.338 0.251 3.523 1.00 0.00 C ATOM 35 CD1 PHE A 3 -8.877 1.320 2.780 1.00 0.00 C ATOM 36 CD2 PHE A 3 -7.320 0.499 4.465 1.00 0.00 C ATOM 37 CE1 PHE A 3 -8.390 2.626 2.969 1.00 0.00 C ATOM 38 CE2 PHE A 3 -6.839 1.807 4.657 1.00 0.00 C ATOM 39 CZ PHE A 3 -7.369 2.870 3.903 1.00 0.00 C ATOM 0 H PHE A 3 -9.938 -3.049 2.361 1.00 0.00 H new ATOM 0 HA PHE A 3 -8.445 -1.055 1.133 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -9.914 -1.171 3.295 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -8.487 -1.800 4.094 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -9.665 1.136 2.065 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -6.908 -0.317 5.041 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -8.802 3.443 2.395 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -6.062 1.995 5.384 1.00 0.00 H new ATOM 0 HZ PHE A 3 -6.992 3.872 4.042 1.00 0.00 H new ATOM 49 N GLY A 4 -6.673 -3.182 2.917 1.00 0.00 N ATOM 50 CA GLY A 4 -5.376 -3.783 3.198 1.00 0.00 C ATOM 51 C GLY A 4 -4.734 -4.493 2.001 1.00 0.00 C ATOM 52 O GLY A 4 -3.572 -4.874 2.104 1.00 0.00 O ATOM 0 H GLY A 4 -7.432 -3.627 3.433 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -4.698 -3.006 3.550 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -5.490 -4.499 4.012 1.00 0.00 H new ATOM 56 N ALA A 5 -5.451 -4.678 0.882 1.00 0.00 N ATOM 57 CA ALA A 5 -4.860 -5.153 -0.369 1.00 0.00 C ATOM 58 C ALA A 5 -4.388 -3.992 -1.256 1.00 0.00 C ATOM 59 O ALA A 5 -3.565 -4.212 -2.143 1.00 0.00 O ATOM 60 CB ALA A 5 -5.867 -6.031 -1.120 1.00 0.00 C ATOM 0 H ALA A 5 -6.454 -4.502 0.823 1.00 0.00 H new ATOM 0 HA ALA A 5 -3.980 -5.746 -0.121 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -5.421 -6.382 -2.051 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -6.136 -6.887 -0.501 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -6.762 -5.449 -1.343 1.00 0.00 H new ATOM 66 N ILE A 6 -4.899 -2.774 -1.034 1.00 0.00 N ATOM 67 CA ILE A 6 -4.471 -1.540 -1.675 1.00 0.00 C ATOM 68 C ILE A 6 -3.889 -0.578 -0.645 1.00 0.00 C ATOM 69 O ILE A 6 -2.769 -0.811 -0.205 1.00 0.00 O ATOM 70 CB ILE A 6 -5.551 -0.944 -2.598 1.00 0.00 C ATOM 71 CG1 ILE A 6 -6.951 -1.166 -2.029 1.00 0.00 C ATOM 72 CG2 ILE A 6 -5.389 -1.592 -3.966 1.00 0.00 C ATOM 73 CD1 ILE A 6 -8.037 -0.283 -2.651 1.00 0.00 C ATOM 0 H ILE A 6 -5.658 -2.623 -0.369 1.00 0.00 H new ATOM 0 HA ILE A 6 -3.655 -1.765 -2.362 1.00 0.00 H new ATOM 0 HB ILE A 6 -5.428 0.136 -2.680 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -7.225 -2.211 -2.171 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -6.925 -0.986 -0.954 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -6.139 -1.193 -4.649 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -4.394 -1.377 -4.355 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -5.518 -2.671 -3.875 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -8.998 -0.507 -2.188 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -7.791 0.766 -2.487 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -8.096 -0.478 -3.722 1.00 0.00 H new ATOM 85 N ALA A 7 -4.634 0.479 -0.296 1.00 0.00 N ATOM 86 CA ALA A 7 -4.300 1.633 0.528 1.00 0.00 C ATOM 87 C ALA A 7 -2.825 2.035 0.479 1.00 0.00 C ATOM 88 O ALA A 7 -2.472 2.893 -0.326 1.00 0.00 O ATOM 89 CB ALA A 7 -4.818 1.395 1.951 1.00 0.00 C ATOM 0 H ALA A 7 -5.596 0.547 -0.627 1.00 0.00 H new ATOM 0 HA ALA A 7 -4.805 2.503 0.108 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -4.573 2.254 2.576 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -5.899 1.261 1.927 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -4.351 0.501 2.364 1.00 0.00 H new ATOM 95 N GLY A 8 -1.954 1.391 1.262 1.00 0.00 N ATOM 96 CA GLY A 8 -0.503 1.521 1.189 1.00 0.00 C ATOM 97 C GLY A 8 0.068 1.394 -0.231 1.00 0.00 C ATOM 98 O GLY A 8 1.068 2.035 -0.549 1.00 0.00 O ATOM 0 H GLY A 8 -2.255 0.742 1.989 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -0.215 2.489 1.600 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -0.048 0.758 1.821 1.00 0.00 H new ATOM 102 N PHE A 9 -0.589 0.657 -1.140 1.00 0.00 N ATOM 103 CA PHE A 9 -0.224 0.592 -2.555 1.00 0.00 C ATOM 104 C PHE A 9 -0.289 1.954 -3.261 1.00 0.00 C ATOM 105 O PHE A 9 0.361 2.150 -4.284 1.00 0.00 O ATOM 106 CB PHE A 9 -1.175 -0.387 -3.252 1.00 0.00 C ATOM 107 CG PHE A 9 -0.773 -0.740 -4.669 1.00 0.00 C ATOM 108 CD1 PHE A 9 0.361 -1.542 -4.898 1.00 0.00 C ATOM 109 CD2 PHE A 9 -1.514 -0.248 -5.761 1.00 0.00 C ATOM 110 CE1 PHE A 9 0.751 -1.852 -6.212 1.00 0.00 C ATOM 111 CE2 PHE A 9 -1.124 -0.561 -7.074 1.00 0.00 C ATOM 112 CZ PHE A 9 0.008 -1.364 -7.301 1.00 0.00 C ATOM 0 H PHE A 9 -1.399 0.083 -0.905 1.00 0.00 H new ATOM 0 HA PHE A 9 0.812 0.260 -2.615 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -1.231 -1.303 -2.663 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.176 0.044 -3.267 1.00 0.00 H new ATOM 0 HD1 PHE A 9 0.932 -1.920 -4.063 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -2.383 0.370 -5.589 1.00 0.00 H new ATOM 0 HE1 PHE A 9 1.623 -2.466 -6.385 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -1.694 -0.184 -7.910 1.00 0.00 H new ATOM 0 HZ PHE A 9 0.306 -1.605 -8.311 1.00 0.00 H new ATOM 122 N ILE A 10 -1.064 2.889 -2.713 1.00 0.00 N ATOM 123 CA ILE A 10 -1.326 4.216 -3.248 1.00 0.00 C ATOM 124 C ILE A 10 -0.699 5.254 -2.312 1.00 0.00 C ATOM 125 O ILE A 10 -0.025 6.175 -2.767 1.00 0.00 O ATOM 126 CB ILE A 10 -2.858 4.381 -3.408 1.00 0.00 C ATOM 127 CG1 ILE A 10 -3.428 3.369 -4.434 1.00 0.00 C ATOM 128 CG2 ILE A 10 -3.212 5.796 -3.878 1.00 0.00 C ATOM 129 CD1 ILE A 10 -4.220 2.258 -3.747 1.00 0.00 C ATOM 0 H ILE A 10 -1.552 2.727 -1.832 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.877 4.360 -4.231 1.00 0.00 H new ATOM 0 HB ILE A 10 -3.299 4.196 -2.429 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -4.072 3.891 -5.142 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.611 2.933 -5.008 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -4.293 5.885 -3.982 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -2.857 6.522 -3.146 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -2.738 5.989 -4.840 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -4.604 1.567 -4.498 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -3.569 1.720 -3.058 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -5.053 2.693 -3.194 1.00 0.00 H new