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+ -105:sc= 0.107 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.472 -8.079 4.768 1.00 0.00 N ATOM 2 CA GLY A 1 -9.525 -7.444 3.954 1.00 0.00 C ATOM 3 C GLY A 1 -8.894 -6.603 2.854 1.00 0.00 C ATOM 4 O GLY A 1 -7.756 -6.169 3.020 1.00 0.00 O ATOM 0 H1 GLY A 1 -8.408 -9.089 4.526 1.00 0.00 H new ATOM 0 H2 GLY A 1 -7.560 -7.618 4.576 1.00 0.00 H new ATOM 0 H3 GLY A 1 -8.705 -7.978 5.777 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -10.168 -8.207 3.516 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -10.157 -6.818 4.585 1.00 0.00 H new ATOM 10 N LEU A 2 -9.621 -6.376 1.750 1.00 0.00 N ATOM 11 CA LEU A 2 -9.095 -5.793 0.508 1.00 0.00 C ATOM 12 C LEU A 2 -8.415 -4.430 0.683 1.00 0.00 C ATOM 13 O LEU A 2 -7.518 -4.104 -0.087 1.00 0.00 O ATOM 14 CB LEU A 2 -10.207 -5.732 -0.558 1.00 0.00 C ATOM 15 CG LEU A 2 -11.309 -4.676 -0.294 1.00 0.00 C ATOM 16 CD1 LEU A 2 -11.041 -3.354 -1.030 1.00 0.00 C ATOM 17 CD2 LEU A 2 -12.677 -5.211 -0.737 1.00 0.00 C ATOM 0 H LEU A 2 -10.615 -6.598 1.695 1.00 0.00 H new ATOM 0 HA LEU A 2 -8.299 -6.458 0.173 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -9.751 -5.525 -1.526 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -10.675 -6.714 -0.630 1.00 0.00 H new ATOM 0 HG LEU A 2 -11.302 -4.482 0.778 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -11.842 -2.647 -0.812 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -10.090 -2.938 -0.697 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -11.001 -3.537 -2.104 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -13.442 -4.458 -0.545 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -12.651 -5.439 -1.803 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -12.912 -6.117 -0.178 1.00 0.00 H new ATOM 29 N PHE A 3 -8.777 -3.667 1.720 1.00 0.00 N ATOM 30 CA PHE A 3 -8.166 -2.387 2.057 1.00 0.00 C ATOM 31 C PHE A 3 -6.656 -2.542 2.186 1.00 0.00 C ATOM 32 O PHE A 3 -5.877 -1.815 1.580 1.00 0.00 O ATOM 33 CB PHE A 3 -8.736 -1.958 3.410 1.00 0.00 C ATOM 34 CG PHE A 3 -8.493 -0.501 3.752 1.00 0.00 C ATOM 35 CD1 PHE A 3 -9.305 0.500 3.185 1.00 0.00 C ATOM 36 CD2 PHE A 3 -7.439 -0.142 4.614 1.00 0.00 C ATOM 37 CE1 PHE A 3 -9.067 1.854 3.484 1.00 0.00 C ATOM 38 CE2 PHE A 3 -7.205 1.212 4.916 1.00 0.00 C ATOM 39 CZ PHE A 3 -8.018 2.210 4.351 1.00 0.00 C ATOM 0 H PHE A 3 -9.523 -3.934 2.362 1.00 0.00 H new ATOM 0 HA PHE A 3 -8.376 -1.651 1.281 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -9.809 -2.147 3.416 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -8.298 -2.581 4.190 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -10.111 0.228 2.520 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -6.809 -0.907 5.044 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -9.690 2.621 3.048 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -6.400 1.485 5.582 1.00 0.00 H new ATOM 0 HZ PHE A 3 -7.837 3.249 4.582 1.00 0.00 H new ATOM 49 N GLY A 4 -6.283 -3.565 2.950 1.00 0.00 N ATOM 50 CA GLY A 4 -4.908 -3.960 3.222 1.00 0.00 C ATOM 51 C GLY A 4 -4.151 -4.491 2.000 1.00 0.00 C ATOM 52 O GLY A 4 -2.942 -4.680 2.101 1.00 0.00 O ATOM 0 H GLY A 4 -6.962 -4.166 3.416 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -4.369 -3.102 3.624 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -4.909 -4.728 3.996 1.00 0.00 H new ATOM 56 N ALA A 5 -4.820 -4.731 0.861 1.00 0.00 N ATOM 57 CA ALA A 5 -4.144 -5.021 -0.402 1.00 0.00 C ATOM 58 C ALA A 5 -3.841 -3.740 -1.192 1.00 0.00 C ATOM 59 O ALA A 5 -2.978 -3.770 -2.067 1.00 0.00 O ATOM 60 CB ALA A 5 -4.997 -5.972 -1.250 1.00 0.00 C ATOM 0 H ALA A 5 -5.838 -4.728 0.795 1.00 0.00 H new ATOM 0 HA ALA A 5 -3.193 -5.499 -0.166 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -4.484 -6.182 -2.189 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -5.153 -6.904 -0.706 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -5.961 -5.508 -1.459 1.00 0.00 H new ATOM 66 N ILE A 6 -4.544 -2.635 -0.906 1.00 0.00 N ATOM 67 CA ILE A 6 -4.327 -1.326 -1.502 1.00 0.00 C ATOM 68 C ILE A 6 -3.890 -0.314 -0.440 1.00 0.00 C ATOM 69 O ILE A 6 -2.740 -0.377 -0.021 1.00 0.00 O ATOM 70 CB ILE A 6 -5.497 -0.886 -2.404 1.00 0.00 C ATOM 71 CG1 ILE A 6 -6.840 -1.349 -1.845 1.00 0.00 C ATOM 72 CG2 ILE A 6 -5.275 -1.465 -3.799 1.00 0.00 C ATOM 73 CD1 ILE A 6 -8.055 -0.612 -2.418 1.00 0.00 C ATOM 0 H ILE A 6 -5.305 -2.637 -0.227 1.00 0.00 H new ATOM 0 HA ILE A 6 -3.491 -1.389 -2.198 1.00 0.00 H new ATOM 0 HB ILE A 6 -5.525 0.203 -2.446 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -6.952 -2.415 -2.041 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -6.832 -1.223 -0.762 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -6.094 -1.164 -4.452 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -4.333 -1.092 -4.202 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -5.239 -2.553 -3.740 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -8.966 -1.005 -1.965 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -7.971 0.453 -2.199 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -8.094 -0.759 -3.497 1.00 0.00 H new ATOM 85 N ALA A 7 -4.784 0.601 -0.039 1.00 0.00 N ATOM 86 CA ALA A 7 -4.618 1.812 0.770 1.00 0.00 C ATOM 87 C ALA A 7 -3.231 2.466 0.695 1.00 0.00 C ATOM 88 O ALA A 7 -3.073 3.424 -0.064 1.00 0.00 O ATOM 89 CB ALA A 7 -5.074 1.543 2.208 1.00 0.00 C ATOM 0 H ALA A 7 -5.762 0.493 -0.310 1.00 0.00 H new ATOM 0 HA ALA A 7 -5.265 2.569 0.326 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -4.948 2.447 2.805 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -6.124 1.251 2.208 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -4.474 0.740 2.636 1.00 0.00 H new ATOM 95 N GLY A 8 -2.227 1.925 1.399 1.00 0.00 N ATOM 96 CA GLY A 8 -0.821 2.290 1.252 1.00 0.00 C ATOM 97 C GLY A 8 -0.387 2.350 -0.218 1.00 0.00 C ATOM 98 O GLY A 8 0.428 3.185 -0.601 1.00 0.00 O ATOM 0 H GLY A 8 -2.380 1.203 2.103 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -0.649 3.259 1.720 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -0.202 1.566 1.782 1.00 0.00 H new ATOM 102 N PHE A 9 -0.981 1.520 -1.082 1.00 0.00 N ATOM 103 CA PHE A 9 -0.749 1.564 -2.517 1.00 0.00 C ATOM 104 C PHE A 9 -1.062 2.922 -3.150 1.00 0.00 C ATOM 105 O PHE A 9 -0.406 3.330 -4.103 1.00 0.00 O ATOM 106 CB PHE A 9 -1.566 0.490 -3.227 1.00 0.00 C ATOM 107 CG PHE A 9 -0.928 0.164 -4.555 1.00 0.00 C ATOM 108 CD1 PHE A 9 0.235 -0.627 -4.579 1.00 0.00 C ATOM 109 CD2 PHE A 9 -1.382 0.786 -5.731 1.00 0.00 C ATOM 110 CE1 PHE A 9 0.939 -0.804 -5.781 1.00 0.00 C ATOM 111 CE2 PHE A 9 -0.681 0.604 -6.935 1.00 0.00 C ATOM 112 CZ PHE A 9 0.477 -0.196 -6.962 1.00 0.00 C ATOM 0 H PHE A 9 -1.640 0.796 -0.796 1.00 0.00 H new ATOM 0 HA PHE A 9 0.318 1.383 -2.645 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -1.622 -0.406 -2.609 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.588 0.837 -3.379 1.00 0.00 H new ATOM 0 HD1 PHE A 9 0.586 -1.098 -3.673 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -2.268 1.403 -5.709 1.00 0.00 H new ATOM 0 HE1 PHE A 9 1.835 -1.407 -5.799 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -1.031 1.078 -7.840 1.00 0.00 H new ATOM 0 HZ PHE A 9 1.011 -0.343 -7.889 1.00 0.00 H new ATOM 122 N ILE A 10 -2.080 3.607 -2.636 1.00 0.00 N ATOM 123 CA ILE A 10 -2.504 4.912 -3.109 1.00 0.00 C ATOM 124 C ILE A 10 -1.737 5.995 -2.354 1.00 0.00 C ATOM 125 O ILE A 10 -1.371 7.008 -2.947 1.00 0.00 O ATOM 126 CB ILE A 10 -4.039 5.038 -2.956 1.00 0.00 C ATOM 127 CG1 ILE A 10 -4.794 3.976 -3.790 1.00 0.00 C ATOM 128 CG2 ILE A 10 -4.513 6.417 -3.424 1.00 0.00 C ATOM 129 CD1 ILE A 10 -5.232 2.784 -2.943 1.00 0.00 C ATOM 0 H ILE A 10 -2.643 3.258 -1.861 1.00 0.00 H new ATOM 0 HA ILE A 10 -2.277 5.037 -4.168 1.00 0.00 H new ATOM 0 HB ILE A 10 -4.257 4.889 -1.898 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -5.669 4.433 -4.251 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -4.152 3.628 -4.600 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -5.595 6.488 -3.309 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -4.033 7.190 -2.824 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -4.249 6.556 -4.472 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -5.758 2.065 -3.571 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -4.355 2.309 -2.503 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -5.896 3.126 -2.149 1.00 0.00 H new