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= 0.108 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.742 -8.380 4.342 1.00 0.00 N ATOM 2 CA GLY A 1 -9.840 -7.638 3.696 1.00 0.00 C ATOM 3 C GLY A 1 -9.285 -6.739 2.601 1.00 0.00 C ATOM 4 O GLY A 1 -8.122 -6.353 2.685 1.00 0.00 O ATOM 0 H1 GLY A 1 -8.805 -9.386 4.086 1.00 0.00 H new ATOM 0 H2 GLY A 1 -7.829 -7.998 4.022 1.00 0.00 H new ATOM 0 H3 GLY A 1 -8.816 -8.280 5.375 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -10.563 -8.336 3.274 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -10.370 -7.039 4.436 1.00 0.00 H new ATOM 10 N LEU A 2 -10.106 -6.413 1.593 1.00 0.00 N ATOM 11 CA LEU A 2 -9.698 -5.726 0.365 1.00 0.00 C ATOM 12 C LEU A 2 -8.918 -4.427 0.594 1.00 0.00 C ATOM 13 O LEU A 2 -7.983 -4.147 -0.148 1.00 0.00 O ATOM 14 CB LEU A 2 -10.908 -5.492 -0.562 1.00 0.00 C ATOM 15 CG LEU A 2 -11.940 -4.429 -0.115 1.00 0.00 C ATOM 16 CD1 LEU A 2 -12.835 -4.063 -1.307 1.00 0.00 C ATOM 17 CD2 LEU A 2 -12.832 -4.896 1.046 1.00 0.00 C ATOM 0 H LEU A 2 -11.103 -6.628 1.613 1.00 0.00 H new ATOM 0 HA LEU A 2 -8.995 -6.399 -0.125 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -10.532 -5.207 -1.545 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -11.430 -6.441 -0.684 1.00 0.00 H new ATOM 0 HG LEU A 2 -11.372 -3.569 0.239 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -13.564 -3.314 -0.998 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -12.221 -3.661 -2.113 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -13.356 -4.954 -1.658 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -13.532 -4.103 1.309 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -13.387 -5.784 0.744 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -12.211 -5.133 1.910 1.00 0.00 H new ATOM 29 N PHE A 3 -9.241 -3.673 1.650 1.00 0.00 N ATOM 30 CA PHE A 3 -8.580 -2.427 2.019 1.00 0.00 C ATOM 31 C PHE A 3 -7.076 -2.634 2.142 1.00 0.00 C ATOM 32 O PHE A 3 -6.273 -1.907 1.567 1.00 0.00 O ATOM 33 CB PHE A 3 -9.139 -2.025 3.383 1.00 0.00 C ATOM 34 CG PHE A 3 -8.855 -0.589 3.777 1.00 0.00 C ATOM 35 CD1 PHE A 3 -9.628 0.456 3.236 1.00 0.00 C ATOM 36 CD2 PHE A 3 -7.802 -0.292 4.665 1.00 0.00 C ATOM 37 CE1 PHE A 3 -9.349 1.791 3.580 1.00 0.00 C ATOM 38 CE2 PHE A 3 -7.528 1.043 5.011 1.00 0.00 C ATOM 39 CZ PHE A 3 -8.299 2.085 4.466 1.00 0.00 C ATOM 0 H PHE A 3 -9.995 -3.926 2.289 1.00 0.00 H new ATOM 0 HA PHE A 3 -8.757 -1.663 1.262 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -10.218 -2.182 3.381 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -8.722 -2.687 4.142 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -10.436 0.232 2.556 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -7.205 -1.090 5.080 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -9.943 2.591 3.163 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -6.724 1.268 5.696 1.00 0.00 H new ATOM 0 HZ PHE A 3 -8.084 3.110 4.728 1.00 0.00 H new ATOM 49 N GLY A 4 -6.735 -3.695 2.867 1.00 0.00 N ATOM 50 CA GLY A 4 -5.375 -4.144 3.123 1.00 0.00 C ATOM 51 C GLY A 4 -4.620 -4.614 1.875 1.00 0.00 C ATOM 52 O GLY A 4 -3.408 -4.793 1.961 1.00 0.00 O ATOM 0 H GLY A 4 -7.433 -4.291 3.311 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -4.817 -3.330 3.586 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -5.404 -4.961 3.845 1.00 0.00 H new ATOM 56 N ALA A 5 -5.293 -4.810 0.731 1.00 0.00 N ATOM 57 CA ALA A 5 -4.631 -5.066 -0.548 1.00 0.00 C ATOM 58 C ALA A 5 -4.337 -3.769 -1.315 1.00 0.00 C ATOM 59 O ALA A 5 -3.513 -3.785 -2.226 1.00 0.00 O ATOM 60 CB ALA A 5 -5.495 -6.000 -1.402 1.00 0.00 C ATOM 0 H ALA A 5 -6.311 -4.795 0.671 1.00 0.00 H new ATOM 0 HA ALA A 5 -3.674 -5.542 -0.336 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -4.997 -6.187 -2.353 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -5.640 -6.944 -0.876 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -6.463 -5.534 -1.585 1.00 0.00 H new ATOM 66 N ILE A 6 -5.010 -2.663 -0.972 1.00 0.00 N ATOM 67 CA ILE A 6 -4.818 -1.338 -1.542 1.00 0.00 C ATOM 68 C ILE A 6 -4.317 -0.360 -0.482 1.00 0.00 C ATOM 69 O ILE A 6 -3.143 -0.433 -0.137 1.00 0.00 O ATOM 70 CB ILE A 6 -6.030 -0.869 -2.370 1.00 0.00 C ATOM 71 CG1 ILE A 6 -7.343 -1.349 -1.758 1.00 0.00 C ATOM 72 CG2 ILE A 6 -5.859 -1.391 -3.793 1.00 0.00 C ATOM 73 CD1 ILE A 6 -8.591 -0.610 -2.251 1.00 0.00 C ATOM 0 H ILE A 6 -5.736 -2.676 -0.255 1.00 0.00 H new ATOM 0 HA ILE A 6 -4.020 -1.384 -2.283 1.00 0.00 H new ATOM 0 HB ILE A 6 -6.073 0.220 -2.376 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -7.460 -2.412 -1.971 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -7.281 -1.246 -0.675 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -6.705 -1.073 -4.402 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -4.937 -0.994 -4.218 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -5.812 -2.480 -3.778 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -9.474 -1.020 -1.761 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -8.504 0.450 -2.013 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -8.685 -0.734 -3.330 1.00 0.00 H new ATOM 85 N ALA A 7 -5.187 0.544 -0.009 1.00 0.00 N ATOM 86 CA ALA A 7 -4.979 1.705 0.853 1.00 0.00 C ATOM 87 C ALA A 7 -3.581 2.334 0.762 1.00 0.00 C ATOM 88 O ALA A 7 -3.414 3.305 0.022 1.00 0.00 O ATOM 89 CB ALA A 7 -5.399 1.354 2.286 1.00 0.00 C ATOM 0 H ALA A 7 -6.173 0.463 -0.256 1.00 0.00 H new ATOM 0 HA ALA A 7 -5.622 2.504 0.482 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -5.245 2.218 2.932 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -6.453 1.075 2.298 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -4.798 0.519 2.647 1.00 0.00 H new ATOM 95 N GLY A 8 -2.573 1.751 1.425 1.00 0.00 N ATOM 96 CA GLY A 8 -1.161 2.090 1.279 1.00 0.00 C ATOM 97 C GLY A 8 -0.708 2.215 -0.181 1.00 0.00 C ATOM 98 O GLY A 8 0.170 3.025 -0.474 1.00 0.00 O ATOM 0 H GLY A 8 -2.730 1.004 2.101 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -0.967 3.031 1.793 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -0.560 1.327 1.773 1.00 0.00 H new ATOM 102 N PHE A 9 -1.324 1.470 -1.110 1.00 0.00 N ATOM 103 CA PHE A 9 -1.068 1.566 -2.543 1.00 0.00 C ATOM 104 C PHE A 9 -1.417 2.936 -3.137 1.00 0.00 C ATOM 105 O PHE A 9 -0.862 3.331 -4.159 1.00 0.00 O ATOM 106 CB PHE A 9 -1.893 0.495 -3.258 1.00 0.00 C ATOM 107 CG PHE A 9 -1.442 0.270 -4.684 1.00 0.00 C ATOM 108 CD1 PHE A 9 -0.226 -0.394 -4.932 1.00 0.00 C ATOM 109 CD2 PHE A 9 -2.193 0.786 -5.756 1.00 0.00 C ATOM 110 CE1 PHE A 9 0.232 -0.552 -6.251 1.00 0.00 C ATOM 111 CE2 PHE A 9 -1.734 0.627 -7.075 1.00 0.00 C ATOM 112 CZ PHE A 9 -0.523 -0.045 -7.324 1.00 0.00 C ATOM 0 H PHE A 9 -2.028 0.771 -0.875 1.00 0.00 H new ATOM 0 HA PHE A 9 0.003 1.421 -2.688 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -1.822 -0.442 -2.706 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.943 0.788 -3.255 1.00 0.00 H new ATOM 0 HD1 PHE A 9 0.355 -0.782 -4.108 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -3.121 1.304 -5.566 1.00 0.00 H new ATOM 0 HE1 PHE A 9 1.164 -1.063 -6.441 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -2.311 1.021 -7.898 1.00 0.00 H new ATOM 0 HZ PHE A 9 -0.174 -0.171 -8.338 1.00 0.00 H new ATOM 122 N ILE A 10 -2.351 3.653 -2.512 1.00 0.00 N ATOM 123 CA ILE A 10 -2.841 4.953 -2.943 1.00 0.00 C ATOM 124 C ILE A 10 -2.236 6.033 -2.046 1.00 0.00 C ATOM 125 O ILE A 10 -1.874 7.101 -2.533 1.00 0.00 O ATOM 126 CB ILE A 10 -4.387 4.941 -2.921 1.00 0.00 C ATOM 127 CG1 ILE A 10 -4.955 3.886 -3.900 1.00 0.00 C ATOM 128 CG2 ILE A 10 -4.955 6.308 -3.316 1.00 0.00 C ATOM 129 CD1 ILE A 10 -5.436 2.636 -3.167 1.00 0.00 C ATOM 0 H ILE A 10 -2.802 3.327 -1.657 1.00 0.00 H new ATOM 0 HA ILE A 10 -2.536 5.175 -3.966 1.00 0.00 H new ATOM 0 HB ILE A 10 -4.682 4.695 -1.901 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -5.782 4.319 -4.462 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -4.188 3.611 -4.624 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -6.044 6.270 -3.292 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -4.603 7.065 -2.615 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -4.623 6.563 -4.322 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -5.828 1.919 -3.889 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -4.602 2.188 -2.626 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -6.222 2.907 -2.462 1.00 0.00 H new