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= -4.93! C(o=-4.9!,f=-1.9!) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.00885 USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 2.612 -7.137 0.589 1.00 0.00 N ATOM 2 CA PRO A 1 2.326 -5.973 1.400 1.00 0.00 C ATOM 3 C PRO A 1 1.775 -4.860 0.521 1.00 0.00 C ATOM 4 O PRO A 1 1.154 -5.127 -0.506 1.00 0.00 O ATOM 5 CB PRO A 1 3.672 -5.578 2.005 1.00 0.00 C ATOM 6 CG PRO A 1 4.669 -6.036 0.941 1.00 0.00 C ATOM 7 CD PRO A 1 4.037 -7.326 0.424 1.00 0.00 C ATOM 0 H2 PRO A 1 2.172 -7.033 -0.326 1.00 0.00 H new ATOM 0 H3 PRO A 1 2.205 -7.965 1.023 1.00 0.00 H new ATOM 0 HA PRO A 1 1.581 -6.166 2.172 1.00 0.00 H new ATOM 0 HB2 PRO A 1 3.736 -4.505 2.184 1.00 0.00 H new ATOM 0 HB3 PRO A 1 3.846 -6.071 2.961 1.00 0.00 H new ATOM 0 HG2 PRO A 1 4.785 -5.296 0.149 1.00 0.00 H new ATOM 0 HG3 PRO A 1 5.659 -6.210 1.362 1.00 0.00 H new ATOM 0 HD2 PRO A 1 4.294 -7.500 -0.621 1.00 0.00 H new ATOM 0 HD3 PRO A 1 4.388 -8.191 0.987 1.00 0.00 H new ATOM 17 N PHE A 2 2.003 -3.609 0.926 1.00 0.00 N ATOM 18 CA PHE A 2 1.527 -2.465 0.175 1.00 0.00 C ATOM 19 C PHE A 2 2.670 -1.487 -0.057 1.00 0.00 C ATOM 20 O PHE A 2 3.138 -0.843 0.879 1.00 0.00 O ATOM 21 CB PHE A 2 0.387 -1.795 0.938 1.00 0.00 C ATOM 22 CG PHE A 2 0.681 -1.594 2.405 1.00 0.00 C ATOM 23 CD1 PHE A 2 1.388 -0.463 2.830 1.00 0.00 C ATOM 24 CD2 PHE A 2 0.244 -2.538 3.342 1.00 0.00 C ATOM 25 CE1 PHE A 2 1.658 -0.276 4.191 1.00 0.00 C ATOM 26 CE2 PHE A 2 0.514 -2.351 4.703 1.00 0.00 C ATOM 27 CZ PHE A 2 1.221 -1.220 5.127 1.00 0.00 C ATOM 0 H PHE A 2 2.517 -3.371 1.774 1.00 0.00 H new ATOM 0 HA PHE A 2 1.154 -2.792 -0.796 1.00 0.00 H new ATOM 0 HB2 PHE A 2 0.174 -0.828 0.482 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -0.514 -2.401 0.836 1.00 0.00 H new ATOM 0 HD1 PHE A 2 1.725 0.266 2.108 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -0.302 -3.411 3.015 1.00 0.00 H new ATOM 0 HE1 PHE A 2 2.203 0.597 4.518 1.00 0.00 H new ATOM 0 HE2 PHE A 2 0.177 -3.079 5.426 1.00 0.00 H new ATOM 0 HZ PHE A 2 1.429 -1.076 6.177 1.00 0.00 H new ATOM 37 N CYS A 3 3.119 -1.378 -1.310 1.00 0.00 N ATOM 38 CA CYS A 3 4.203 -0.482 -1.659 1.00 0.00 C ATOM 39 C CYS A 3 3.786 0.957 -1.393 1.00 0.00 C ATOM 40 O CYS A 3 4.598 1.873 -1.510 1.00 0.00 O ATOM 41 CB CYS A 3 4.569 -0.676 -3.128 1.00 0.00 C ATOM 42 SG CYS A 3 5.432 0.735 -3.863 1.00 0.00 S ATOM 0 H CYS A 3 2.741 -1.906 -2.097 1.00 0.00 H new ATOM 0 HA CYS A 3 5.077 -0.706 -1.048 1.00 0.00 H new ATOM 0 HB2 CYS A 3 5.197 -1.562 -3.222 1.00 0.00 H new ATOM 0 HB3 CYS A 3 3.659 -0.869 -3.696 1.00 0.00 H new ATOM 47 N ASN A 4 2.516 1.156 -1.033 1.00 0.00 N ATOM 48 CA ASN A 4 2.001 2.481 -0.752 1.00 0.00 C ATOM 49 C ASN A 4 1.585 2.578 0.709 1.00 0.00 C ATOM 50 O ASN A 4 2.379 2.975 1.559 1.00 0.00 O ATOM 51 CB ASN A 4 0.817 2.770 -1.671 1.00 0.00 C ATOM 52 CG ASN A 4 -0.044 3.894 -1.111 1.00 0.00 C ATOM 53 OD1 ASN A 4 0.442 5.003 -0.901 1.00 0.00 O ATOM 54 ND2 ASN A 4 -1.325 3.605 -0.872 1.00 0.00 N ATOM 0 H ASN A 4 1.830 0.408 -0.931 1.00 0.00 H new ATOM 0 HA ASN A 4 2.779 3.222 -0.936 1.00 0.00 H new ATOM 0 HB2 ASN A 4 1.179 3.043 -2.662 1.00 0.00 H new ATOM 0 HB3 ASN A 4 0.215 1.869 -1.789 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -1.948 4.321 -0.498 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -1.681 2.668 -1.063 1.00 0.00 H new ATOM 61 N ALA A 5 0.335 2.212 0.999 1.00 0.00 N ATOM 62 CA ALA A 5 -0.181 2.258 2.352 1.00 0.00 C ATOM 63 C ALA A 5 -1.697 2.121 2.330 1.00 0.00 C ATOM 64 O ALA A 5 -2.351 2.274 3.360 1.00 0.00 O ATOM 65 CB ALA A 5 0.234 3.571 3.009 1.00 0.00 C ATOM 0 H ALA A 5 -0.335 1.880 0.305 1.00 0.00 H new ATOM 0 HA ALA A 5 0.230 1.431 2.931 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -0.154 3.607 4.027 1.00 0.00 H new ATOM 0 HB2 ALA A 5 1.322 3.638 3.032 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -0.169 4.407 2.438 1.00 0.00 H new ATOM 71 N PHE A 6 -2.255 1.833 1.153 1.00 0.00 N ATOM 72 CA PHE A 6 -3.688 1.678 1.005 1.00 0.00 C ATOM 73 C PHE A 6 -3.990 0.470 0.129 1.00 0.00 C ATOM 74 O PHE A 6 -5.107 -0.042 0.135 1.00 0.00 O ATOM 75 CB PHE A 6 -4.276 2.948 0.397 1.00 0.00 C ATOM 76 CG PHE A 6 -4.774 3.934 1.426 1.00 0.00 C ATOM 77 CD1 PHE A 6 -5.821 3.581 2.285 1.00 0.00 C ATOM 78 CD2 PHE A 6 -4.187 5.202 1.523 1.00 0.00 C ATOM 79 CE1 PHE A 6 -6.281 4.495 3.241 1.00 0.00 C ATOM 80 CE2 PHE A 6 -4.647 6.115 2.478 1.00 0.00 C ATOM 81 CZ PHE A 6 -5.694 5.762 3.337 1.00 0.00 C ATOM 0 H PHE A 6 -1.727 1.704 0.290 1.00 0.00 H new ATOM 0 HA PHE A 6 -4.142 1.515 1.982 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -3.518 3.431 -0.220 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -5.100 2.677 -0.264 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -6.274 2.604 2.211 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -3.379 5.475 0.860 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -7.089 4.222 3.904 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -4.194 7.093 2.552 1.00 0.00 H new ATOM 0 HZ PHE A 6 -6.049 6.467 4.074 1.00 0.00 H new ATOM 91 N THR A 7 -2.988 0.015 -0.627 1.00 0.00 N ATOM 92 CA THR A 7 -3.153 -1.128 -1.502 1.00 0.00 C ATOM 93 C THR A 7 -1.797 -1.747 -1.808 1.00 0.00 C ATOM 94 O THR A 7 -1.525 -2.882 -1.422 1.00 0.00 O ATOM 95 CB THR A 7 -3.849 -0.689 -2.787 1.00 0.00 C ATOM 96 OG1 THR A 7 -3.388 0.592 -3.156 1.00 0.00 O ATOM 97 CG2 THR A 7 -5.357 -0.640 -2.558 1.00 0.00 C ATOM 0 H THR A 7 -2.055 0.428 -0.645 1.00 0.00 H new ATOM 0 HA THR A 7 -3.769 -1.880 -1.009 1.00 0.00 H new ATOM 0 HB THR A 7 -3.626 -1.400 -3.583 1.00 0.00 H new ATOM 0 HG1 THR A 7 -3.833 0.874 -3.982 1.00 0.00 H new ATOM 0 HG21 THR A 7 -5.854 -0.326 -3.476 1.00 0.00 H new ATOM 0 HG22 THR A 7 -5.714 -1.629 -2.272 1.00 0.00 H new ATOM 0 HG23 THR A 7 -5.581 0.071 -1.763 1.00 0.00 H new ATOM 105 N GLY A 8 -0.942 -0.995 -2.506 1.00 0.00 N ATOM 106 CA GLY A 8 0.379 -1.474 -2.860 1.00 0.00 C ATOM 107 C GLY A 8 1.021 -0.545 -3.880 1.00 0.00 C ATOM 108 O GLY A 8 1.787 -0.987 -4.733 1.00 0.00 O ATOM 0 H GLY A 8 -1.150 -0.052 -2.834 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.003 -1.533 -1.968 1.00 0.00 H new ATOM 0 HA3 GLY A 8 0.310 -2.482 -3.269 1.00 0.00 H new ATOM 112 N CYS A 9 0.706 0.750 -3.789 1.00 0.00 N ATOM 113 CA CYS A 9 1.250 1.736 -4.700 1.00 0.00 C ATOM 114 C CYS A 9 1.261 1.177 -6.116 1.00 0.00 C ATOM 115 O CYS A 9 0.269 1.282 -6.834 1.00 0.00 O ATOM 116 CB CYS A 9 2.661 2.113 -4.257 1.00 0.00 C ATOM 117 SG CYS A 9 3.971 1.357 -5.250 1.00 0.00 S ATOM 0 H CYS A 9 0.073 1.132 -3.087 1.00 0.00 H new ATOM 0 HA CYS A 9 0.628 2.631 -4.688 1.00 0.00 H new ATOM 0 HB2 CYS A 9 2.767 3.197 -4.300 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.794 1.820 -3.215 1.00 0.00 H new