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+ 143:sc= 0.113 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.296 -6.454 4.575 1.00 0.00 N ATOM 2 CA GLY A 1 -11.781 -6.152 3.215 1.00 0.00 C ATOM 3 C GLY A 1 -10.607 -5.830 2.302 1.00 0.00 C ATOM 4 O GLY A 1 -9.555 -5.440 2.804 1.00 0.00 O ATOM 0 H1 GLY A 1 -11.964 -6.072 5.275 1.00 0.00 H new ATOM 0 H2 GLY A 1 -11.219 -7.484 4.695 1.00 0.00 H new ATOM 0 H3 GLY A 1 -10.362 -6.019 4.715 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -12.336 -7.003 2.821 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -12.471 -5.308 3.245 1.00 0.00 H new ATOM 10 N LEU A 2 -10.786 -5.985 0.982 1.00 0.00 N ATOM 11 CA LEU A 2 -9.717 -5.930 -0.027 1.00 0.00 C ATOM 12 C LEU A 2 -8.887 -4.641 -0.011 1.00 0.00 C ATOM 13 O LEU A 2 -7.728 -4.663 -0.416 1.00 0.00 O ATOM 14 CB LEU A 2 -10.308 -6.192 -1.427 1.00 0.00 C ATOM 15 CG LEU A 2 -11.182 -5.042 -1.986 1.00 0.00 C ATOM 16 CD1 LEU A 2 -10.394 -4.110 -2.918 1.00 0.00 C ATOM 17 CD2 LEU A 2 -12.380 -5.610 -2.757 1.00 0.00 C ATOM 0 H LEU A 2 -11.705 -6.157 0.575 1.00 0.00 H new ATOM 0 HA LEU A 2 -9.010 -6.717 0.236 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -9.490 -6.379 -2.123 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -10.908 -7.101 -1.389 1.00 0.00 H new ATOM 0 HG LEU A 2 -11.522 -4.462 -1.128 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -11.051 -3.321 -3.284 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -9.563 -3.666 -2.370 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -10.008 -4.681 -3.763 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -12.985 -4.790 -3.144 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -12.023 -6.220 -3.586 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -12.985 -6.224 -2.089 1.00 0.00 H new ATOM 29 N PHE A 3 -9.436 -3.543 0.517 1.00 0.00 N ATOM 30 CA PHE A 3 -8.742 -2.273 0.700 1.00 0.00 C ATOM 31 C PHE A 3 -7.453 -2.483 1.481 1.00 0.00 C ATOM 32 O PHE A 3 -6.385 -2.020 1.102 1.00 0.00 O ATOM 33 CB PHE A 3 -9.665 -1.375 1.525 1.00 0.00 C ATOM 34 CG PHE A 3 -9.295 0.099 1.525 1.00 0.00 C ATOM 35 CD1 PHE A 3 -9.171 0.805 0.311 1.00 0.00 C ATOM 36 CD2 PHE A 3 -9.027 0.759 2.742 1.00 0.00 C ATOM 37 CE1 PHE A 3 -8.754 2.148 0.314 1.00 0.00 C ATOM 38 CE2 PHE A 3 -8.622 2.105 2.744 1.00 0.00 C ATOM 39 CZ PHE A 3 -8.475 2.797 1.529 1.00 0.00 C ATOM 0 H PHE A 3 -10.404 -3.517 0.837 1.00 0.00 H new ATOM 0 HA PHE A 3 -8.500 -1.833 -0.267 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -10.682 -1.479 1.146 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -9.670 -1.733 2.555 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -9.397 0.313 -0.624 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -9.133 0.228 3.676 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -8.648 2.682 -0.619 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -8.424 2.608 3.679 1.00 0.00 H new ATOM 0 HZ PHE A 3 -8.148 3.826 1.529 1.00 0.00 H new ATOM 49 N GLY A 4 -7.585 -3.267 2.546 1.00 0.00 N ATOM 50 CA GLY A 4 -6.507 -3.660 3.444 1.00 0.00 C ATOM 51 C GLY A 4 -5.394 -4.477 2.776 1.00 0.00 C ATOM 52 O GLY A 4 -4.344 -4.643 3.389 1.00 0.00 O ATOM 0 H GLY A 4 -8.485 -3.662 2.818 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -6.070 -2.763 3.882 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -6.927 -4.243 4.264 1.00 0.00 H new ATOM 56 N ALA A 5 -5.596 -4.980 1.549 1.00 0.00 N ATOM 57 CA ALA A 5 -4.543 -5.628 0.765 1.00 0.00 C ATOM 58 C ALA A 5 -3.798 -4.640 -0.148 1.00 0.00 C ATOM 59 O ALA A 5 -2.704 -4.955 -0.611 1.00 0.00 O ATOM 60 CB ALA A 5 -5.147 -6.767 -0.064 1.00 0.00 C ATOM 0 H ALA A 5 -6.498 -4.947 1.074 1.00 0.00 H new ATOM 0 HA ALA A 5 -3.809 -6.027 1.465 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -4.362 -7.248 -0.647 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -5.605 -7.498 0.602 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -5.904 -6.365 -0.737 1.00 0.00 H new ATOM 66 N ILE A 6 -4.380 -3.465 -0.413 1.00 0.00 N ATOM 67 CA ILE A 6 -3.799 -2.370 -1.177 1.00 0.00 C ATOM 68 C ILE A 6 -3.616 -1.143 -0.291 1.00 0.00 C ATOM 69 O ILE A 6 -2.612 -1.070 0.411 1.00 0.00 O ATOM 70 CB ILE A 6 -4.532 -2.111 -2.509 1.00 0.00 C ATOM 71 CG1 ILE A 6 -6.036 -2.342 -2.368 1.00 0.00 C ATOM 72 CG2 ILE A 6 -3.953 -3.042 -3.570 1.00 0.00 C ATOM 73 CD1 ILE A 6 -6.887 -1.742 -3.491 1.00 0.00 C ATOM 0 H ILE A 6 -5.319 -3.247 -0.080 1.00 0.00 H new ATOM 0 HA ILE A 6 -2.799 -2.663 -1.498 1.00 0.00 H new ATOM 0 HB ILE A 6 -4.387 -1.071 -2.801 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -6.222 -3.415 -2.324 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -6.366 -1.923 -1.418 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -4.461 -2.872 -4.519 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -2.888 -2.842 -3.687 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -4.096 -4.078 -3.262 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -7.939 -1.957 -3.305 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -6.737 -0.663 -3.524 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -6.591 -2.179 -4.445 1.00 0.00 H new ATOM 85 N ALA A 7 -4.559 -0.199 -0.356 1.00 0.00 N ATOM 86 CA ALA A 7 -4.578 1.148 0.188 1.00 0.00 C ATOM 87 C ALA A 7 -3.201 1.785 0.336 1.00 0.00 C ATOM 88 O ALA A 7 -2.798 2.491 -0.578 1.00 0.00 O ATOM 89 CB ALA A 7 -5.396 1.177 1.485 1.00 0.00 C ATOM 0 H ALA A 7 -5.429 -0.392 -0.853 1.00 0.00 H new ATOM 0 HA ALA A 7 -5.073 1.782 -0.547 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -5.405 2.190 1.887 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -6.418 0.859 1.278 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -4.947 0.502 2.214 1.00 0.00 H new ATOM 95 N GLY A 8 -2.449 1.520 1.413 1.00 0.00 N ATOM 96 CA GLY A 8 -1.067 1.970 1.582 1.00 0.00 C ATOM 97 C GLY A 8 -0.140 1.580 0.419 1.00 0.00 C ATOM 98 O GLY A 8 0.871 2.243 0.189 1.00 0.00 O ATOM 0 H GLY A 8 -2.794 0.976 2.204 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -1.059 3.054 1.693 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -0.669 1.552 2.507 1.00 0.00 H new ATOM 102 N PHE A 9 -0.485 0.571 -0.389 1.00 0.00 N ATOM 103 CA PHE A 9 0.243 0.298 -1.625 1.00 0.00 C ATOM 104 C PHE A 9 0.178 1.462 -2.626 1.00 0.00 C ATOM 105 O PHE A 9 1.013 1.560 -3.522 1.00 0.00 O ATOM 106 CB PHE A 9 -0.298 -1.000 -2.243 1.00 0.00 C ATOM 107 CG PHE A 9 0.695 -1.757 -3.101 1.00 0.00 C ATOM 108 CD1 PHE A 9 0.848 -1.443 -4.465 1.00 0.00 C ATOM 109 CD2 PHE A 9 1.471 -2.785 -2.531 1.00 0.00 C ATOM 110 CE1 PHE A 9 1.782 -2.142 -5.249 1.00 0.00 C ATOM 111 CE2 PHE A 9 2.406 -3.483 -3.315 1.00 0.00 C ATOM 112 CZ PHE A 9 2.565 -3.159 -4.674 1.00 0.00 C ATOM 0 H PHE A 9 -1.261 -0.065 -0.207 1.00 0.00 H new ATOM 0 HA PHE A 9 1.299 0.180 -1.380 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -0.636 -1.655 -1.440 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -1.172 -0.761 -2.849 1.00 0.00 H new ATOM 0 HD1 PHE A 9 0.247 -0.664 -4.910 1.00 0.00 H new ATOM 0 HD2 PHE A 9 1.347 -3.038 -1.488 1.00 0.00 H new ATOM 0 HE1 PHE A 9 1.899 -1.898 -6.295 1.00 0.00 H new ATOM 0 HE2 PHE A 9 3.002 -4.268 -2.874 1.00 0.00 H new ATOM 0 HZ PHE A 9 3.288 -3.690 -5.276 1.00 0.00 H new ATOM 122 N ILE A 10 -0.793 2.358 -2.451 1.00 0.00 N ATOM 123 CA ILE A 10 -1.082 3.512 -3.276 1.00 0.00 C ATOM 124 C ILE A 10 -0.917 4.757 -2.409 1.00 0.00 C ATOM 125 O ILE A 10 -0.029 5.568 -2.657 1.00 0.00 O ATOM 126 CB ILE A 10 -2.502 3.341 -3.879 1.00 0.00 C ATOM 127 CG1 ILE A 10 -2.564 2.128 -4.841 1.00 0.00 C ATOM 128 CG2 ILE A 10 -2.931 4.598 -4.646 1.00 0.00 C ATOM 129 CD1 ILE A 10 -3.305 0.947 -4.212 1.00 0.00 C ATOM 0 H ILE A 10 -1.442 2.283 -1.668 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.399 3.615 -4.119 1.00 0.00 H new ATOM 0 HB ILE A 10 -3.181 3.173 -3.043 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -3.063 2.421 -5.765 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -1.552 1.823 -5.108 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -3.929 4.450 -5.058 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -2.941 5.452 -3.969 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -2.228 4.787 -5.458 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.328 0.115 -4.916 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -2.791 0.638 -3.302 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -4.325 1.245 -3.969 1.00 0.00 H new