USER MOD reduce.3.24.130724 H: found=0, std=0, add=56, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 56 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 4 ASN : amide:sc= -5! C(o=-5!,f=-1.9!) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.00812 USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 3.415 -6.669 0.384 1.00 0.00 N ATOM 2 CA PRO A 1 2.219 -6.149 1.013 1.00 0.00 C ATOM 3 C PRO A 1 1.671 -4.993 0.188 1.00 0.00 C ATOM 4 O PRO A 1 1.015 -5.208 -0.829 1.00 0.00 O ATOM 5 CB PRO A 1 2.677 -5.671 2.389 1.00 0.00 C ATOM 6 CG PRO A 1 4.129 -5.266 2.141 1.00 0.00 C ATOM 7 CD PRO A 1 4.600 -6.310 1.132 1.00 0.00 C ATOM 0 H2 PRO A 1 3.487 -6.306 -0.567 1.00 0.00 H new ATOM 0 H3 PRO A 1 3.350 -7.684 0.312 1.00 0.00 H new ATOM 0 HA PRO A 1 1.423 -6.890 1.091 1.00 0.00 H new ATOM 0 HB2 PRO A 1 2.079 -4.833 2.746 1.00 0.00 H new ATOM 0 HB3 PRO A 1 2.599 -6.459 3.138 1.00 0.00 H new ATOM 0 HG2 PRO A 1 4.205 -4.254 1.742 1.00 0.00 H new ATOM 0 HG3 PRO A 1 4.719 -5.293 3.057 1.00 0.00 H new ATOM 0 HD2 PRO A 1 5.372 -5.906 0.478 1.00 0.00 H new ATOM 0 HD3 PRO A 1 5.029 -7.178 1.633 1.00 0.00 H new ATOM 17 N PHE A 2 1.941 -3.762 0.629 1.00 0.00 N ATOM 18 CA PHE A 2 1.473 -2.582 -0.068 1.00 0.00 C ATOM 19 C PHE A 2 2.631 -1.621 -0.293 1.00 0.00 C ATOM 20 O PHE A 2 3.138 -1.023 0.654 1.00 0.00 O ATOM 21 CB PHE A 2 0.367 -1.916 0.746 1.00 0.00 C ATOM 22 CG PHE A 2 0.700 -1.775 2.212 1.00 0.00 C ATOM 23 CD1 PHE A 2 1.444 -0.676 2.659 1.00 0.00 C ATOM 24 CD2 PHE A 2 0.269 -2.745 3.125 1.00 0.00 C ATOM 25 CE1 PHE A 2 1.755 -0.546 4.017 1.00 0.00 C ATOM 26 CE2 PHE A 2 0.579 -2.615 4.484 1.00 0.00 C ATOM 27 CZ PHE A 2 1.322 -1.515 4.930 1.00 0.00 C ATOM 0 H PHE A 2 2.484 -3.566 1.470 1.00 0.00 H new ATOM 0 HA PHE A 2 1.070 -2.866 -1.040 1.00 0.00 H new ATOM 0 HB2 PHE A 2 0.165 -0.929 0.331 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -0.549 -2.498 0.644 1.00 0.00 H new ATOM 0 HD1 PHE A 2 1.778 0.072 1.955 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -0.303 -3.594 2.781 1.00 0.00 H new ATOM 0 HE1 PHE A 2 2.329 0.302 4.361 1.00 0.00 H new ATOM 0 HE2 PHE A 2 0.245 -3.363 5.188 1.00 0.00 H new ATOM 0 HZ PHE A 2 1.561 -1.414 5.978 1.00 0.00 H new ATOM 37 N CYS A 3 3.051 -1.473 -1.552 1.00 0.00 N ATOM 38 CA CYS A 3 4.145 -0.588 -1.895 1.00 0.00 C ATOM 39 C CYS A 3 3.767 0.849 -1.565 1.00 0.00 C ATOM 40 O CYS A 3 4.596 1.751 -1.668 1.00 0.00 O ATOM 41 CB CYS A 3 4.471 -0.734 -3.379 1.00 0.00 C ATOM 42 SG CYS A 3 5.348 0.684 -4.083 1.00 0.00 S ATOM 0 H CYS A 3 2.641 -1.962 -2.348 1.00 0.00 H new ATOM 0 HA CYS A 3 5.029 -0.854 -1.315 1.00 0.00 H new ATOM 0 HB2 CYS A 3 5.076 -1.629 -3.521 1.00 0.00 H new ATOM 0 HB3 CYS A 3 3.543 -0.885 -3.931 1.00 0.00 H new ATOM 47 N ASN A 4 2.510 1.062 -1.167 1.00 0.00 N ATOM 48 CA ASN A 4 2.032 2.386 -0.825 1.00 0.00 C ATOM 49 C ASN A 4 1.654 2.436 0.649 1.00 0.00 C ATOM 50 O ASN A 4 2.477 2.784 1.493 1.00 0.00 O ATOM 51 CB ASN A 4 0.833 2.734 -1.702 1.00 0.00 C ATOM 52 CG ASN A 4 0.011 3.854 -1.080 1.00 0.00 C ATOM 53 OD1 ASN A 4 0.525 4.944 -0.842 1.00 0.00 O ATOM 54 ND2 ASN A 4 -1.270 3.583 -0.818 1.00 0.00 N ATOM 0 H ASN A 4 1.810 0.326 -1.076 1.00 0.00 H new ATOM 0 HA ASN A 4 2.821 3.117 -1.001 1.00 0.00 H new ATOM 0 HB2 ASN A 4 1.177 3.036 -2.691 1.00 0.00 H new ATOM 0 HB3 ASN A 4 0.208 1.851 -1.837 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -1.868 4.297 -0.402 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -1.651 2.662 -1.034 1.00 0.00 H new ATOM 61 N ALA A 5 0.403 2.086 0.956 1.00 0.00 N ATOM 62 CA ALA A 5 -0.079 2.093 2.322 1.00 0.00 C ATOM 63 C ALA A 5 -1.597 1.991 2.334 1.00 0.00 C ATOM 64 O ALA A 5 -2.223 2.121 3.384 1.00 0.00 O ATOM 65 CB ALA A 5 0.382 3.371 3.017 1.00 0.00 C ATOM 0 H ALA A 5 -0.291 1.794 0.267 1.00 0.00 H new ATOM 0 HA ALA A 5 0.327 1.236 2.859 1.00 0.00 H new ATOM 0 HB1 ALA A 5 0.020 3.377 4.045 1.00 0.00 H new ATOM 0 HB2 ALA A 5 1.471 3.413 3.016 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -0.015 4.237 2.487 1.00 0.00 H new ATOM 71 N PHE A 6 -2.190 1.757 1.161 1.00 0.00 N ATOM 72 CA PHE A 6 -3.629 1.639 1.044 1.00 0.00 C ATOM 73 C PHE A 6 -3.980 0.472 0.131 1.00 0.00 C ATOM 74 O PHE A 6 -5.107 -0.016 0.147 1.00 0.00 O ATOM 75 CB PHE A 6 -4.202 2.943 0.498 1.00 0.00 C ATOM 76 CG PHE A 6 -4.653 3.901 1.574 1.00 0.00 C ATOM 77 CD1 PHE A 6 -5.900 3.728 2.188 1.00 0.00 C ATOM 78 CD2 PHE A 6 -3.824 4.961 1.961 1.00 0.00 C ATOM 79 CE1 PHE A 6 -6.316 4.615 3.188 1.00 0.00 C ATOM 80 CE2 PHE A 6 -4.241 5.848 2.961 1.00 0.00 C ATOM 81 CZ PHE A 6 -5.487 5.675 3.574 1.00 0.00 C ATOM 0 H PHE A 6 -1.686 1.647 0.281 1.00 0.00 H new ATOM 0 HA PHE A 6 -4.063 1.449 2.026 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -3.448 3.431 -0.119 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -5.047 2.715 -0.152 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -6.540 2.911 1.890 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -2.862 5.095 1.488 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -7.277 4.481 3.662 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -3.601 6.665 3.259 1.00 0.00 H new ATOM 0 HZ PHE A 6 -5.809 6.359 4.345 1.00 0.00 H new ATOM 91 N THR A 7 -3.007 0.023 -0.666 1.00 0.00 N ATOM 92 CA THR A 7 -3.219 -1.083 -1.577 1.00 0.00 C ATOM 93 C THR A 7 -1.885 -1.720 -1.940 1.00 0.00 C ATOM 94 O THR A 7 -1.631 -2.874 -1.603 1.00 0.00 O ATOM 95 CB THR A 7 -3.936 -0.580 -2.828 1.00 0.00 C ATOM 96 OG1 THR A 7 -3.455 0.703 -3.160 1.00 0.00 O ATOM 97 CG2 THR A 7 -5.436 -0.507 -2.560 1.00 0.00 C ATOM 0 H THR A 7 -2.066 0.415 -0.692 1.00 0.00 H new ATOM 0 HA THR A 7 -3.839 -1.839 -1.096 1.00 0.00 H new ATOM 0 HB THR A 7 -3.748 -1.265 -3.655 1.00 0.00 H new ATOM 0 HG1 THR A 7 -3.913 1.026 -3.964 1.00 0.00 H new ATOM 0 HG21 THR A 7 -5.948 -0.148 -3.453 1.00 0.00 H new ATOM 0 HG22 THR A 7 -5.808 -1.499 -2.302 1.00 0.00 H new ATOM 0 HG23 THR A 7 -5.625 0.178 -1.733 1.00 0.00 H new ATOM 105 N GLY A 8 -1.031 -0.961 -2.631 1.00 0.00 N ATOM 106 CA GLY A 8 0.270 -1.455 -3.034 1.00 0.00 C ATOM 107 C GLY A 8 0.909 -0.503 -4.036 1.00 0.00 C ATOM 108 O GLY A 8 1.644 -0.930 -4.923 1.00 0.00 O ATOM 0 H GLY A 8 -1.226 -0.002 -2.919 1.00 0.00 H new ATOM 0 HA2 GLY A 8 0.913 -1.560 -2.160 1.00 0.00 H new ATOM 0 HA3 GLY A 8 0.169 -2.446 -3.477 1.00 0.00 H new ATOM 112 N CYS A 9 0.624 0.794 -3.891 1.00 0.00 N ATOM 113 CA CYS A 9 1.169 1.801 -4.779 1.00 0.00 C ATOM 114 C CYS A 9 1.135 1.294 -6.214 1.00 0.00 C ATOM 115 O CYS A 9 0.067 1.195 -6.814 1.00 0.00 O ATOM 116 CB CYS A 9 2.597 2.133 -4.356 1.00 0.00 C ATOM 117 SG CYS A 9 3.867 1.388 -5.409 1.00 0.00 S ATOM 0 H CYS A 9 0.015 1.163 -3.161 1.00 0.00 H new ATOM 0 HA CYS A 9 0.568 2.708 -4.720 1.00 0.00 H new ATOM 0 HB2 CYS A 9 2.724 3.216 -4.361 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.748 1.799 -3.330 1.00 0.00 H new TER 122 CYS A 9