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+ -98:sc= 0.105 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -9.576 -8.207 4.608 1.00 0.00 N ATOM 2 CA GLY A 1 -10.517 -7.489 3.728 1.00 0.00 C ATOM 3 C GLY A 1 -9.750 -6.699 2.679 1.00 0.00 C ATOM 4 O GLY A 1 -8.603 -6.334 2.931 1.00 0.00 O ATOM 0 H1 GLY A 1 -9.486 -9.193 4.289 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.645 -7.745 4.571 1.00 0.00 H new ATOM 0 H3 GLY A 1 -9.932 -8.190 5.585 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -11.187 -8.199 3.243 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -11.139 -6.816 4.319 1.00 0.00 H new ATOM 10 N LEU A 2 -10.375 -6.435 1.521 1.00 0.00 N ATOM 11 CA LEU A 2 -9.725 -5.889 0.321 1.00 0.00 C ATOM 12 C LEU A 2 -8.977 -4.570 0.545 1.00 0.00 C ATOM 13 O LEU A 2 -8.021 -4.290 -0.171 1.00 0.00 O ATOM 14 CB LEU A 2 -10.755 -5.757 -0.819 1.00 0.00 C ATOM 15 CG LEU A 2 -11.797 -4.628 -0.626 1.00 0.00 C ATOM 16 CD1 LEU A 2 -11.392 -3.330 -1.342 1.00 0.00 C ATOM 17 CD2 LEU A 2 -13.167 -5.068 -1.157 1.00 0.00 C ATOM 0 H LEU A 2 -11.373 -6.600 1.391 1.00 0.00 H new ATOM 0 HA LEU A 2 -8.951 -6.604 0.043 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -10.221 -5.584 -1.753 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -11.283 -6.705 -0.924 1.00 0.00 H new ATOM 0 HG LEU A 2 -11.846 -4.432 0.445 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -12.155 -2.570 -1.176 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -10.438 -2.979 -0.947 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -11.295 -3.519 -2.411 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -13.888 -4.263 -1.014 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -13.088 -5.300 -2.219 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -13.500 -5.954 -0.616 1.00 0.00 H new ATOM 29 N PHE A 3 -9.350 -3.795 1.568 1.00 0.00 N ATOM 30 CA PHE A 3 -8.695 -2.550 1.952 1.00 0.00 C ATOM 31 C PHE A 3 -7.203 -2.776 2.161 1.00 0.00 C ATOM 32 O PHE A 3 -6.361 -2.045 1.647 1.00 0.00 O ATOM 33 CB PHE A 3 -9.315 -2.123 3.282 1.00 0.00 C ATOM 34 CG PHE A 3 -9.061 -0.675 3.655 1.00 0.00 C ATOM 35 CD1 PHE A 3 -9.760 0.356 2.998 1.00 0.00 C ATOM 36 CD2 PHE A 3 -8.111 -0.354 4.645 1.00 0.00 C ATOM 37 CE1 PHE A 3 -9.511 1.700 3.330 1.00 0.00 C ATOM 38 CE2 PHE A 3 -7.867 0.990 4.979 1.00 0.00 C ATOM 39 CZ PHE A 3 -8.566 2.018 4.321 1.00 0.00 C ATOM 0 H PHE A 3 -10.141 -4.028 2.168 1.00 0.00 H new ATOM 0 HA PHE A 3 -8.825 -1.796 1.176 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -10.391 -2.291 3.238 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -8.925 -2.763 4.073 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -10.488 0.114 2.238 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -7.569 -1.141 5.148 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -10.047 2.489 2.823 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -7.142 1.233 5.742 1.00 0.00 H new ATOM 0 HZ PHE A 3 -8.377 3.050 4.577 1.00 0.00 H new ATOM 49 N GLY A 4 -6.914 -3.857 2.879 1.00 0.00 N ATOM 50 CA GLY A 4 -5.570 -4.324 3.192 1.00 0.00 C ATOM 51 C GLY A 4 -4.756 -4.766 1.971 1.00 0.00 C ATOM 52 O GLY A 4 -3.548 -4.939 2.107 1.00 0.00 O ATOM 0 H GLY A 4 -7.640 -4.455 3.274 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -5.031 -3.527 3.704 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -5.641 -5.159 3.888 1.00 0.00 H new ATOM 56 N ALA A 5 -5.378 -4.944 0.795 1.00 0.00 N ATOM 57 CA ALA A 5 -4.665 -5.191 -0.458 1.00 0.00 C ATOM 58 C ALA A 5 -4.341 -3.888 -1.203 1.00 0.00 C ATOM 59 O ALA A 5 -3.485 -3.902 -2.085 1.00 0.00 O ATOM 60 CB ALA A 5 -5.494 -6.116 -1.355 1.00 0.00 C ATOM 0 H ALA A 5 -6.392 -4.920 0.691 1.00 0.00 H new ATOM 0 HA ALA A 5 -3.718 -5.670 -0.210 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -4.958 -6.296 -2.287 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -5.662 -7.064 -0.844 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -6.453 -5.647 -1.574 1.00 0.00 H new ATOM 66 N ILE A 6 -5.015 -2.779 -0.868 1.00 0.00 N ATOM 67 CA ILE A 6 -4.785 -1.455 -1.428 1.00 0.00 C ATOM 68 C ILE A 6 -4.300 -0.494 -0.345 1.00 0.00 C ATOM 69 O ILE A 6 -3.130 -0.567 0.017 1.00 0.00 O ATOM 70 CB ILE A 6 -5.964 -0.950 -2.282 1.00 0.00 C ATOM 71 CG1 ILE A 6 -7.306 -1.388 -1.703 1.00 0.00 C ATOM 72 CG2 ILE A 6 -5.794 -1.480 -3.703 1.00 0.00 C ATOM 73 CD1 ILE A 6 -8.512 -0.607 -2.238 1.00 0.00 C ATOM 0 H ILE A 6 -5.762 -2.788 -0.173 1.00 0.00 H new ATOM 0 HA ILE A 6 -3.973 -1.519 -2.152 1.00 0.00 H new ATOM 0 HB ILE A 6 -5.961 0.140 -2.285 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -7.451 -2.447 -1.915 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -7.272 -1.282 -0.619 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -6.621 -1.132 -4.322 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -4.853 -1.117 -4.116 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -5.787 -2.570 -3.686 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -9.424 -0.983 -1.774 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -8.394 0.451 -2.002 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -8.576 -0.733 -3.319 1.00 0.00 H new ATOM 85 N ALA A 7 -5.176 0.401 0.130 1.00 0.00 N ATOM 86 CA ALA A 7 -4.983 1.553 1.007 1.00 0.00 C ATOM 87 C ALA A 7 -3.593 2.204 0.946 1.00 0.00 C ATOM 88 O ALA A 7 -3.447 3.241 0.302 1.00 0.00 O ATOM 89 CB ALA A 7 -5.410 1.191 2.434 1.00 0.00 C ATOM 0 H ALA A 7 -6.160 0.319 -0.127 1.00 0.00 H new ATOM 0 HA ALA A 7 -5.631 2.342 0.625 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -5.265 2.052 3.087 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -6.462 0.906 2.438 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -4.807 0.357 2.794 1.00 0.00 H new ATOM 95 N GLY A 8 -2.571 1.600 1.568 1.00 0.00 N ATOM 96 CA GLY A 8 -1.168 1.984 1.426 1.00 0.00 C ATOM 97 C GLY A 8 -0.723 2.131 -0.035 1.00 0.00 C ATOM 98 O GLY A 8 0.155 2.943 -0.326 1.00 0.00 O ATOM 0 H GLY A 8 -2.706 0.810 2.200 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -1.003 2.928 1.945 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -0.543 1.237 1.915 1.00 0.00 H new ATOM 102 N PHE A 9 -1.357 1.404 -0.965 1.00 0.00 N ATOM 103 CA PHE A 9 -1.146 1.541 -2.402 1.00 0.00 C ATOM 104 C PHE A 9 -1.516 2.928 -2.943 1.00 0.00 C ATOM 105 O PHE A 9 -1.013 3.338 -3.985 1.00 0.00 O ATOM 106 CB PHE A 9 -1.998 0.498 -3.126 1.00 0.00 C ATOM 107 CG PHE A 9 -1.572 0.298 -4.565 1.00 0.00 C ATOM 108 CD1 PHE A 9 -0.337 -0.316 -4.849 1.00 0.00 C ATOM 109 CD2 PHE A 9 -2.370 0.790 -5.615 1.00 0.00 C ATOM 110 CE1 PHE A 9 0.096 -0.443 -6.180 1.00 0.00 C ATOM 111 CE2 PHE A 9 -1.937 0.661 -6.945 1.00 0.00 C ATOM 112 CZ PHE A 9 -0.706 0.042 -7.230 1.00 0.00 C ATOM 0 H PHE A 9 -2.045 0.690 -0.728 1.00 0.00 H new ATOM 0 HA PHE A 9 -0.081 1.396 -2.581 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -1.932 -0.452 -2.596 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -3.043 0.806 -3.099 1.00 0.00 H new ATOM 0 HD1 PHE A 9 0.278 -0.690 -4.044 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -3.315 1.266 -5.398 1.00 0.00 H new ATOM 0 HE1 PHE A 9 1.044 -0.913 -6.397 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -2.550 1.038 -7.750 1.00 0.00 H new ATOM 0 HZ PHE A 9 -0.377 -0.061 -8.253 1.00 0.00 H new ATOM 122 N ILE A 10 -2.412 3.639 -2.258 1.00 0.00 N ATOM 123 CA ILE A 10 -2.895 4.955 -2.640 1.00 0.00 C ATOM 124 C ILE A 10 -2.225 5.998 -1.749 1.00 0.00 C ATOM 125 O ILE A 10 -1.804 7.038 -2.249 1.00 0.00 O ATOM 126 CB ILE A 10 -4.437 4.977 -2.551 1.00 0.00 C ATOM 127 CG1 ILE A 10 -5.088 3.945 -3.503 1.00 0.00 C ATOM 128 CG2 ILE A 10 -4.978 6.362 -2.918 1.00 0.00 C ATOM 129 CD1 ILE A 10 -5.573 2.706 -2.755 1.00 0.00 C ATOM 0 H ILE A 10 -2.832 3.298 -1.393 1.00 0.00 H new ATOM 0 HA ILE A 10 -2.636 5.193 -3.672 1.00 0.00 H new ATOM 0 HB ILE A 10 -4.690 4.725 -1.521 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -5.928 4.408 -4.021 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -4.367 3.650 -4.266 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -6.066 6.358 -2.849 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -4.574 7.104 -2.230 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -4.680 6.611 -3.936 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -6.023 2.008 -3.461 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -4.729 2.227 -2.259 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -6.314 2.997 -2.010 1.00 0.00 H new