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= -5.17! C(o=-5.2!,f=-2!) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.00474 USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 2.438 -7.161 0.761 1.00 0.00 N ATOM 2 CA PRO A 1 2.416 -5.910 1.488 1.00 0.00 C ATOM 3 C PRO A 1 1.854 -4.811 0.597 1.00 0.00 C ATOM 4 O PRO A 1 1.236 -5.095 -0.427 1.00 0.00 O ATOM 5 CB PRO A 1 3.877 -5.636 1.839 1.00 0.00 C ATOM 6 CG PRO A 1 4.632 -6.297 0.687 1.00 0.00 C ATOM 7 CD PRO A 1 3.788 -7.537 0.402 1.00 0.00 C ATOM 0 H2 PRO A 1 1.870 -7.077 -0.082 1.00 0.00 H new ATOM 0 H3 PRO A 1 2.018 -7.895 1.331 1.00 0.00 H new ATOM 0 HA PRO A 1 1.790 -5.948 2.379 1.00 0.00 H new ATOM 0 HB2 PRO A 1 4.085 -4.568 1.899 1.00 0.00 H new ATOM 0 HB3 PRO A 1 4.150 -6.068 2.802 1.00 0.00 H new ATOM 0 HG2 PRO A 1 4.698 -5.643 -0.183 1.00 0.00 H new ATOM 0 HG3 PRO A 1 5.653 -6.557 0.968 1.00 0.00 H new ATOM 0 HD2 PRO A 1 3.852 -7.825 -0.647 1.00 0.00 H new ATOM 0 HD3 PRO A 1 4.129 -8.390 0.988 1.00 0.00 H new ATOM 17 N PHE A 2 2.069 -3.554 0.989 1.00 0.00 N ATOM 18 CA PHE A 2 1.581 -2.422 0.226 1.00 0.00 C ATOM 19 C PHE A 2 2.714 -1.434 -0.013 1.00 0.00 C ATOM 20 O PHE A 2 3.175 -0.777 0.918 1.00 0.00 O ATOM 21 CB PHE A 2 0.433 -1.758 0.980 1.00 0.00 C ATOM 22 CG PHE A 2 0.722 -1.537 2.445 1.00 0.00 C ATOM 23 CD1 PHE A 2 1.416 -0.392 2.856 1.00 0.00 C ATOM 24 CD2 PHE A 2 0.300 -2.476 3.393 1.00 0.00 C ATOM 25 CE1 PHE A 2 1.687 -0.187 4.214 1.00 0.00 C ATOM 26 CE2 PHE A 2 0.570 -2.272 4.751 1.00 0.00 C ATOM 27 CZ PHE A 2 1.263 -1.127 5.162 1.00 0.00 C ATOM 0 H PHE A 2 2.581 -3.302 1.835 1.00 0.00 H new ATOM 0 HA PHE A 2 1.213 -2.762 -0.742 1.00 0.00 H new ATOM 0 HB2 PHE A 2 0.209 -0.799 0.513 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -0.460 -2.376 0.883 1.00 0.00 H new ATOM 0 HD1 PHE A 2 1.742 0.333 2.125 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -0.235 -3.359 3.076 1.00 0.00 H new ATOM 0 HE1 PHE A 2 2.223 0.696 4.531 1.00 0.00 H new ATOM 0 HE2 PHE A 2 0.244 -2.997 5.482 1.00 0.00 H new ATOM 0 HZ PHE A 2 1.471 -0.969 6.210 1.00 0.00 H new ATOM 37 N CYS A 3 3.163 -1.330 -1.266 1.00 0.00 N ATOM 38 CA CYS A 3 4.237 -0.425 -1.622 1.00 0.00 C ATOM 39 C CYS A 3 3.803 1.012 -1.371 1.00 0.00 C ATOM 40 O CYS A 3 4.605 1.936 -1.491 1.00 0.00 O ATOM 41 CB CYS A 3 4.609 -0.629 -3.088 1.00 0.00 C ATOM 42 SG CYS A 3 5.443 0.790 -3.839 1.00 0.00 S ATOM 0 H CYS A 3 2.791 -1.868 -2.049 1.00 0.00 H new ATOM 0 HA CYS A 3 5.112 -0.633 -1.007 1.00 0.00 H new ATOM 0 HB2 CYS A 3 5.255 -1.503 -3.170 1.00 0.00 H new ATOM 0 HB3 CYS A 3 3.704 -0.848 -3.655 1.00 0.00 H new ATOM 47 N ASN A 4 2.528 1.200 -1.020 1.00 0.00 N ATOM 48 CA ASN A 4 1.997 2.522 -0.755 1.00 0.00 C ATOM 49 C ASN A 4 1.581 2.630 0.706 1.00 0.00 C ATOM 50 O ASN A 4 2.370 3.047 1.551 1.00 0.00 O ATOM 51 CB ASN A 4 0.809 2.786 -1.676 1.00 0.00 C ATOM 52 CG ASN A 4 -0.068 3.901 -1.125 1.00 0.00 C ATOM 53 OD1 ASN A 4 0.399 5.020 -0.926 1.00 0.00 O ATOM 54 ND2 ASN A 4 -1.344 3.593 -0.881 1.00 0.00 N ATOM 0 H ASN A 4 1.850 0.445 -0.915 1.00 0.00 H new ATOM 0 HA ASN A 4 2.765 3.271 -0.949 1.00 0.00 H new ATOM 0 HB2 ASN A 4 1.167 3.057 -2.669 1.00 0.00 H new ATOM 0 HB3 ASN A 4 0.220 1.876 -1.787 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -1.978 4.302 -0.513 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -1.685 2.649 -1.063 1.00 0.00 H new ATOM 61 N ALA A 5 0.335 2.252 1.000 1.00 0.00 N ATOM 62 CA ALA A 5 -0.182 2.307 2.353 1.00 0.00 C ATOM 63 C ALA A 5 -1.696 2.154 2.333 1.00 0.00 C ATOM 64 O ALA A 5 -2.352 2.315 3.360 1.00 0.00 O ATOM 65 CB ALA A 5 0.220 3.632 2.995 1.00 0.00 C ATOM 0 H ALA A 5 -0.331 1.904 0.310 1.00 0.00 H new ATOM 0 HA ALA A 5 0.237 1.491 2.941 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -0.168 3.676 4.013 1.00 0.00 H new ATOM 0 HB2 ALA A 5 1.307 3.711 3.017 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -0.192 4.457 2.414 1.00 0.00 H new ATOM 71 N PHE A 6 -2.250 1.842 1.160 1.00 0.00 N ATOM 72 CA PHE A 6 -3.682 1.669 1.014 1.00 0.00 C ATOM 73 C PHE A 6 -3.970 0.451 0.149 1.00 0.00 C ATOM 74 O PHE A 6 -5.082 -0.072 0.158 1.00 0.00 O ATOM 75 CB PHE A 6 -4.284 2.928 0.396 1.00 0.00 C ATOM 76 CG PHE A 6 -4.802 3.913 1.417 1.00 0.00 C ATOM 77 CD1 PHE A 6 -6.062 3.724 1.996 1.00 0.00 C ATOM 78 CD2 PHE A 6 -4.019 5.014 1.787 1.00 0.00 C ATOM 79 CE1 PHE A 6 -6.541 4.636 2.944 1.00 0.00 C ATOM 80 CE2 PHE A 6 -4.498 5.926 2.735 1.00 0.00 C ATOM 81 CZ PHE A 6 -5.759 5.737 3.313 1.00 0.00 C ATOM 0 H PHE A 6 -1.720 1.705 0.299 1.00 0.00 H new ATOM 0 HA PHE A 6 -4.135 1.508 1.992 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -3.529 3.418 -0.219 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -5.100 2.643 -0.268 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -6.665 2.874 1.711 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -3.046 5.159 1.341 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -7.514 4.490 3.391 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -3.895 6.775 3.020 1.00 0.00 H new ATOM 0 HZ PHE A 6 -6.129 6.441 4.044 1.00 0.00 H new ATOM 91 N THR A 7 -2.963 0.000 -0.602 1.00 0.00 N ATOM 92 CA THR A 7 -3.115 -1.153 -1.467 1.00 0.00 C ATOM 93 C THR A 7 -1.752 -1.760 -1.768 1.00 0.00 C ATOM 94 O THR A 7 -1.469 -2.889 -1.375 1.00 0.00 O ATOM 95 CB THR A 7 -3.816 -0.732 -2.755 1.00 0.00 C ATOM 96 OG1 THR A 7 -3.379 0.555 -3.129 1.00 0.00 O ATOM 97 CG2 THR A 7 -5.325 -0.711 -2.530 1.00 0.00 C ATOM 0 H THR A 7 -2.035 0.422 -0.623 1.00 0.00 H new ATOM 0 HA THR A 7 -3.722 -1.908 -0.967 1.00 0.00 H new ATOM 0 HB THR A 7 -3.577 -1.442 -3.547 1.00 0.00 H new ATOM 0 HG1 THR A 7 -3.828 0.825 -3.957 1.00 0.00 H new ATOM 0 HG21 THR A 7 -5.826 -0.410 -3.450 1.00 0.00 H new ATOM 0 HG22 THR A 7 -5.664 -1.706 -2.241 1.00 0.00 H new ATOM 0 HG23 THR A 7 -5.565 -0.002 -1.738 1.00 0.00 H new ATOM 105 N GLY A 8 -0.905 -1.003 -2.470 1.00 0.00 N ATOM 106 CA GLY A 8 0.421 -1.470 -2.820 1.00 0.00 C ATOM 107 C GLY A 8 1.055 -0.540 -3.845 1.00 0.00 C ATOM 108 O GLY A 8 1.831 -0.978 -4.691 1.00 0.00 O ATOM 0 H GLY A 8 -1.123 -0.064 -2.803 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.045 -1.518 -1.927 1.00 0.00 H new ATOM 0 HA3 GLY A 8 0.363 -2.481 -3.223 1.00 0.00 H new ATOM 112 N CYS A 9 0.720 0.750 -3.767 1.00 0.00 N ATOM 113 CA CYS A 9 1.254 1.736 -4.684 1.00 0.00 C ATOM 114 C CYS A 9 1.277 1.167 -6.096 1.00 0.00 C ATOM 115 O CYS A 9 0.370 1.421 -6.885 1.00 0.00 O ATOM 116 CB CYS A 9 2.658 2.137 -4.239 1.00 0.00 C ATOM 117 SG CYS A 9 3.981 1.398 -5.229 1.00 0.00 S ATOM 0 H CYS A 9 0.077 1.129 -3.071 1.00 0.00 H new ATOM 0 HA CYS A 9 0.620 2.623 -4.681 1.00 0.00 H new ATOM 0 HB2 CYS A 9 2.747 3.222 -4.285 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.794 1.850 -3.196 1.00 0.00 H new TER 122 CYS A 9