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= -4.96! C(o=-5!,f=-1.9!) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.00703 USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 3.412 -6.677 0.395 1.00 0.00 N ATOM 2 CA PRO A 1 2.204 -6.167 1.007 1.00 0.00 C ATOM 3 C PRO A 1 1.664 -5.007 0.182 1.00 0.00 C ATOM 4 O PRO A 1 1.013 -5.217 -0.839 1.00 0.00 O ATOM 5 CB PRO A 1 2.635 -5.699 2.394 1.00 0.00 C ATOM 6 CG PRO A 1 4.090 -5.285 2.174 1.00 0.00 C ATOM 7 CD PRO A 1 4.583 -6.319 1.165 1.00 0.00 C ATOM 0 H2 PRO A 1 3.499 -6.307 -0.552 1.00 0.00 H new ATOM 0 H3 PRO A 1 3.353 -7.692 0.314 1.00 0.00 H new ATOM 0 HA PRO A 1 1.411 -6.912 1.065 1.00 0.00 H new ATOM 0 HB2 PRO A 1 2.026 -4.867 2.747 1.00 0.00 H new ATOM 0 HB3 PRO A 1 2.548 -6.494 3.134 1.00 0.00 H new ATOM 0 HG2 PRO A 1 4.168 -4.270 1.785 1.00 0.00 H new ATOM 0 HG3 PRO A 1 4.665 -5.316 3.100 1.00 0.00 H new ATOM 0 HD2 PRO A 1 5.364 -5.907 0.527 1.00 0.00 H new ATOM 0 HD3 PRO A 1 5.007 -7.189 1.666 1.00 0.00 H new ATOM 17 N PHE A 2 1.935 -3.779 0.629 1.00 0.00 N ATOM 18 CA PHE A 2 1.475 -2.595 -0.068 1.00 0.00 C ATOM 19 C PHE A 2 2.638 -1.637 -0.283 1.00 0.00 C ATOM 20 O PHE A 2 3.139 -1.041 0.667 1.00 0.00 O ATOM 21 CB PHE A 2 0.367 -1.927 0.743 1.00 0.00 C ATOM 22 CG PHE A 2 0.693 -1.792 2.211 1.00 0.00 C ATOM 23 CD1 PHE A 2 1.437 -0.696 2.665 1.00 0.00 C ATOM 24 CD2 PHE A 2 0.253 -2.763 3.118 1.00 0.00 C ATOM 25 CE1 PHE A 2 1.741 -0.572 4.026 1.00 0.00 C ATOM 26 CE2 PHE A 2 0.557 -2.639 4.479 1.00 0.00 C ATOM 27 CZ PHE A 2 1.301 -1.543 4.933 1.00 0.00 C ATOM 0 H PHE A 2 2.473 -3.587 1.474 1.00 0.00 H new ATOM 0 HA PHE A 2 1.076 -2.875 -1.043 1.00 0.00 H new ATOM 0 HB2 PHE A 2 0.171 -0.937 0.330 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -0.551 -2.505 0.634 1.00 0.00 H new ATOM 0 HD1 PHE A 2 1.776 0.054 1.965 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -0.321 -3.608 2.768 1.00 0.00 H new ATOM 0 HE1 PHE A 2 2.315 0.273 4.376 1.00 0.00 H new ATOM 0 HE2 PHE A 2 0.218 -3.389 5.179 1.00 0.00 H new ATOM 0 HZ PHE A 2 1.535 -1.447 5.983 1.00 0.00 H new ATOM 37 N CYS A 3 3.067 -1.490 -1.539 1.00 0.00 N ATOM 38 CA CYS A 3 4.166 -0.608 -1.875 1.00 0.00 C ATOM 39 C CYS A 3 3.792 0.829 -1.543 1.00 0.00 C ATOM 40 O CYS A 3 4.625 1.728 -1.640 1.00 0.00 O ATOM 41 CB CYS A 3 4.500 -0.753 -3.357 1.00 0.00 C ATOM 42 SG CYS A 3 5.385 0.664 -4.053 1.00 0.00 S ATOM 0 H CYS A 3 2.661 -1.977 -2.338 1.00 0.00 H new ATOM 0 HA CYS A 3 5.046 -0.878 -1.291 1.00 0.00 H new ATOM 0 HB2 CYS A 3 5.103 -1.650 -3.497 1.00 0.00 H new ATOM 0 HB3 CYS A 3 3.575 -0.901 -3.915 1.00 0.00 H new ATOM 47 N ASN A 4 2.534 1.045 -1.153 1.00 0.00 N ATOM 48 CA ASN A 4 2.058 2.371 -0.810 1.00 0.00 C ATOM 49 C ASN A 4 1.673 2.419 0.662 1.00 0.00 C ATOM 50 O ASN A 4 2.493 2.761 1.511 1.00 0.00 O ATOM 51 CB ASN A 4 0.865 2.725 -1.693 1.00 0.00 C ATOM 52 CG ASN A 4 0.044 3.846 -1.072 1.00 0.00 C ATOM 53 OD1 ASN A 4 0.560 4.934 -0.827 1.00 0.00 O ATOM 54 ND2 ASN A 4 -1.239 3.579 -0.818 1.00 0.00 N ATOM 0 H ASN A 4 1.831 0.311 -1.069 1.00 0.00 H new ATOM 0 HA ASN A 4 2.850 3.101 -0.980 1.00 0.00 H new ATOM 0 HB2 ASN A 4 1.215 3.029 -2.680 1.00 0.00 H new ATOM 0 HB3 ASN A 4 0.238 1.845 -1.834 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -1.836 4.294 -0.403 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -1.622 2.660 -1.039 1.00 0.00 H new ATOM 61 N ALA A 5 0.419 2.074 0.962 1.00 0.00 N ATOM 62 CA ALA A 5 -0.071 2.080 2.326 1.00 0.00 C ATOM 63 C ALA A 5 -1.590 1.983 2.328 1.00 0.00 C ATOM 64 O ALA A 5 -2.221 2.113 3.375 1.00 0.00 O ATOM 65 CB ALA A 5 0.392 3.354 3.026 1.00 0.00 C ATOM 0 H ALA A 5 -0.272 1.787 0.269 1.00 0.00 H new ATOM 0 HA ALA A 5 0.328 1.221 2.865 1.00 0.00 H new ATOM 0 HB1 ALA A 5 0.024 3.360 4.052 1.00 0.00 H new ATOM 0 HB2 ALA A 5 1.481 3.391 3.031 1.00 0.00 H new ATOM 0 HB3 ALA A 5 0.002 4.223 2.496 1.00 0.00 H new ATOM 71 N PHE A 6 -2.177 1.754 1.152 1.00 0.00 N ATOM 72 CA PHE A 6 -3.616 1.641 1.026 1.00 0.00 C ATOM 73 C PHE A 6 -3.966 0.478 0.109 1.00 0.00 C ATOM 74 O PHE A 6 -5.096 -0.005 0.116 1.00 0.00 O ATOM 75 CB PHE A 6 -4.181 2.950 0.481 1.00 0.00 C ATOM 76 CG PHE A 6 -4.638 3.905 1.558 1.00 0.00 C ATOM 77 CD1 PHE A 6 -3.701 4.491 2.417 1.00 0.00 C ATOM 78 CD2 PHE A 6 -5.998 4.207 1.695 1.00 0.00 C ATOM 79 CE1 PHE A 6 -4.124 5.378 3.414 1.00 0.00 C ATOM 80 CE2 PHE A 6 -6.421 5.094 2.692 1.00 0.00 C ATOM 81 CZ PHE A 6 -5.484 5.679 3.551 1.00 0.00 C ATOM 0 H PHE A 6 -1.668 1.644 0.275 1.00 0.00 H new ATOM 0 HA PHE A 6 -4.057 1.449 2.004 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -3.421 3.439 -0.128 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -5.021 2.728 -0.177 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -2.652 4.259 2.311 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -6.721 3.756 1.032 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -3.401 5.830 4.077 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -7.470 5.327 2.798 1.00 0.00 H new ATOM 0 HZ PHE A 6 -5.810 6.363 4.320 1.00 0.00 H new ATOM 91 N THR A 7 -2.990 0.028 -0.684 1.00 0.00 N ATOM 92 CA THR A 7 -3.202 -1.075 -1.600 1.00 0.00 C ATOM 93 C THR A 7 -1.868 -1.715 -1.957 1.00 0.00 C ATOM 94 O THR A 7 -1.620 -2.872 -1.623 1.00 0.00 O ATOM 95 CB THR A 7 -3.910 -0.566 -2.852 1.00 0.00 C ATOM 96 OG1 THR A 7 -3.425 0.718 -3.177 1.00 0.00 O ATOM 97 CG2 THR A 7 -5.412 -0.492 -2.593 1.00 0.00 C ATOM 0 H THR A 7 -2.047 0.417 -0.704 1.00 0.00 H new ATOM 0 HA THR A 7 -3.828 -1.831 -1.126 1.00 0.00 H new ATOM 0 HB THR A 7 -3.718 -1.248 -3.681 1.00 0.00 H new ATOM 0 HG1 THR A 7 -3.878 1.045 -3.982 1.00 0.00 H new ATOM 0 HG21 THR A 7 -5.918 -0.128 -3.487 1.00 0.00 H new ATOM 0 HG22 THR A 7 -5.787 -1.484 -2.342 1.00 0.00 H new ATOM 0 HG23 THR A 7 -5.605 0.189 -1.764 1.00 0.00 H new ATOM 105 N GLY A 8 -1.007 -0.958 -2.640 1.00 0.00 N ATOM 106 CA GLY A 8 0.295 -1.455 -3.038 1.00 0.00 C ATOM 107 C GLY A 8 0.942 -0.502 -4.033 1.00 0.00 C ATOM 108 O GLY A 8 1.681 -0.929 -4.917 1.00 0.00 O ATOM 0 H GLY A 8 -1.196 0.003 -2.926 1.00 0.00 H new ATOM 0 HA2 GLY A 8 0.933 -1.565 -2.161 1.00 0.00 H new ATOM 0 HA3 GLY A 8 0.193 -2.444 -3.485 1.00 0.00 H new ATOM 112 N CYS A 9 0.662 0.795 -3.885 1.00 0.00 N ATOM 113 CA CYS A 9 1.215 1.803 -4.767 1.00 0.00 C ATOM 114 C CYS A 9 1.186 1.301 -6.204 1.00 0.00 C ATOM 115 O CYS A 9 0.249 1.589 -6.945 1.00 0.00 O ATOM 116 CB CYS A 9 2.642 2.127 -4.336 1.00 0.00 C ATOM 117 SG CYS A 9 3.915 1.379 -5.383 1.00 0.00 S ATOM 0 H CYS A 9 0.052 1.164 -3.156 1.00 0.00 H new ATOM 0 HA CYS A 9 0.617 2.712 -4.708 1.00 0.00 H new ATOM 0 HB2 CYS A 9 2.774 3.209 -4.338 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.786 1.790 -3.310 1.00 0.00 H new TER 122 CYS A 9