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= -4.89! C(o=-4.9!,f=-1.9!) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.00733 USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 3.446 -6.646 0.395 1.00 0.00 N ATOM 2 CA PRO A 1 2.227 -6.153 0.999 1.00 0.00 C ATOM 3 C PRO A 1 1.680 -4.997 0.174 1.00 0.00 C ATOM 4 O PRO A 1 1.035 -5.211 -0.849 1.00 0.00 O ATOM 5 CB PRO A 1 2.641 -5.684 2.392 1.00 0.00 C ATOM 6 CG PRO A 1 4.092 -5.252 2.186 1.00 0.00 C ATOM 7 CD PRO A 1 4.607 -6.276 1.176 1.00 0.00 C ATOM 0 H2 PRO A 1 3.536 -6.272 -0.550 1.00 0.00 H new ATOM 0 H3 PRO A 1 3.400 -7.661 0.310 1.00 0.00 H new ATOM 0 HA PRO A 1 1.443 -6.908 1.048 1.00 0.00 H new ATOM 0 HB2 PRO A 1 2.020 -4.860 2.743 1.00 0.00 H new ATOM 0 HB3 PRO A 1 2.557 -6.483 3.129 1.00 0.00 H new ATOM 0 HG2 PRO A 1 4.161 -4.234 1.802 1.00 0.00 H new ATOM 0 HG3 PRO A 1 4.659 -5.280 3.116 1.00 0.00 H new ATOM 0 HD2 PRO A 1 5.388 -5.851 0.546 1.00 0.00 H new ATOM 0 HD3 PRO A 1 5.038 -7.143 1.677 1.00 0.00 H new ATOM 17 N PHE A 2 1.938 -3.767 0.624 1.00 0.00 N ATOM 18 CA PHE A 2 1.470 -2.586 -0.073 1.00 0.00 C ATOM 19 C PHE A 2 2.629 -1.625 -0.298 1.00 0.00 C ATOM 20 O PHE A 2 3.127 -1.017 0.646 1.00 0.00 O ATOM 21 CB PHE A 2 0.365 -1.920 0.743 1.00 0.00 C ATOM 22 CG PHE A 2 0.698 -1.784 2.210 1.00 0.00 C ATOM 23 CD1 PHE A 2 1.439 -0.686 2.661 1.00 0.00 C ATOM 24 CD2 PHE A 2 0.262 -2.756 3.118 1.00 0.00 C ATOM 25 CE1 PHE A 2 1.745 -0.559 4.021 1.00 0.00 C ATOM 26 CE2 PHE A 2 0.568 -2.629 4.479 1.00 0.00 C ATOM 27 CZ PHE A 2 1.310 -1.531 4.930 1.00 0.00 C ATOM 0 H PHE A 2 2.471 -3.572 1.472 1.00 0.00 H new ATOM 0 HA PHE A 2 1.066 -2.869 -1.045 1.00 0.00 H new ATOM 0 HB2 PHE A 2 0.166 -0.931 0.331 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -0.552 -2.500 0.639 1.00 0.00 H new ATOM 0 HD1 PHE A 2 1.775 0.064 1.960 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -0.310 -3.603 2.769 1.00 0.00 H new ATOM 0 HE1 PHE A 2 2.317 0.289 4.369 1.00 0.00 H new ATOM 0 HE2 PHE A 2 0.231 -3.378 5.180 1.00 0.00 H new ATOM 0 HZ PHE A 2 1.547 -1.434 5.979 1.00 0.00 H new ATOM 37 N CYS A 3 3.057 -1.489 -1.556 1.00 0.00 N ATOM 38 CA CYS A 3 4.152 -0.605 -1.900 1.00 0.00 C ATOM 39 C CYS A 3 3.776 0.833 -1.572 1.00 0.00 C ATOM 40 O CYS A 3 4.606 1.733 -1.676 1.00 0.00 O ATOM 41 CB CYS A 3 4.478 -0.754 -3.383 1.00 0.00 C ATOM 42 SG CYS A 3 5.358 0.662 -4.088 1.00 0.00 S ATOM 0 H CYS A 3 2.654 -1.986 -2.350 1.00 0.00 H new ATOM 0 HA CYS A 3 5.035 -0.870 -1.319 1.00 0.00 H new ATOM 0 HB2 CYS A 3 5.081 -1.651 -3.524 1.00 0.00 H new ATOM 0 HB3 CYS A 3 3.550 -0.904 -3.935 1.00 0.00 H new ATOM 47 N ASN A 4 2.520 1.047 -1.173 1.00 0.00 N ATOM 48 CA ASN A 4 2.043 2.372 -0.832 1.00 0.00 C ATOM 49 C ASN A 4 1.664 2.424 0.642 1.00 0.00 C ATOM 50 O ASN A 4 2.488 2.768 1.486 1.00 0.00 O ATOM 51 CB ASN A 4 0.845 2.721 -1.710 1.00 0.00 C ATOM 52 CG ASN A 4 0.025 3.843 -1.089 1.00 0.00 C ATOM 53 OD1 ASN A 4 0.541 4.932 -0.850 1.00 0.00 O ATOM 54 ND2 ASN A 4 -1.257 3.575 -0.830 1.00 0.00 N ATOM 0 H ASN A 4 1.820 0.311 -1.081 1.00 0.00 H new ATOM 0 HA ASN A 4 2.833 3.102 -1.008 1.00 0.00 H new ATOM 0 HB2 ASN A 4 1.190 3.022 -2.699 1.00 0.00 H new ATOM 0 HB3 ASN A 4 0.219 1.839 -1.845 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -1.854 4.291 -0.415 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -1.639 2.655 -1.047 1.00 0.00 H new ATOM 61 N ALA A 5 0.411 2.079 0.948 1.00 0.00 N ATOM 62 CA ALA A 5 -0.072 2.088 2.314 1.00 0.00 C ATOM 63 C ALA A 5 -1.591 1.987 2.324 1.00 0.00 C ATOM 64 O ALA A 5 -2.217 2.120 3.373 1.00 0.00 O ATOM 65 CB ALA A 5 0.390 3.366 3.007 1.00 0.00 C ATOM 0 H ALA A 5 -0.283 1.790 0.259 1.00 0.00 H new ATOM 0 HA ALA A 5 0.333 1.232 2.853 1.00 0.00 H new ATOM 0 HB1 ALA A 5 0.027 3.374 4.035 1.00 0.00 H new ATOM 0 HB2 ALA A 5 1.479 3.407 3.006 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -0.006 4.232 2.476 1.00 0.00 H new ATOM 71 N PHE A 6 -2.182 1.750 1.151 1.00 0.00 N ATOM 72 CA PHE A 6 -3.622 1.634 1.032 1.00 0.00 C ATOM 73 C PHE A 6 -3.972 0.467 0.119 1.00 0.00 C ATOM 74 O PHE A 6 -5.101 -0.019 0.132 1.00 0.00 O ATOM 75 CB PHE A 6 -4.193 2.939 0.487 1.00 0.00 C ATOM 76 CG PHE A 6 -4.647 3.895 1.564 1.00 0.00 C ATOM 77 CD1 PHE A 6 -5.691 3.536 2.425 1.00 0.00 C ATOM 78 CD2 PHE A 6 -4.022 5.140 1.703 1.00 0.00 C ATOM 79 CE1 PHE A 6 -6.110 4.422 3.425 1.00 0.00 C ATOM 80 CE2 PHE A 6 -4.441 6.026 2.703 1.00 0.00 C ATOM 81 CZ PHE A 6 -5.485 5.667 3.564 1.00 0.00 C ATOM 0 H PHE A 6 -1.677 1.636 0.272 1.00 0.00 H new ATOM 0 HA PHE A 6 -4.058 1.444 2.013 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -3.437 3.429 -0.127 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -5.036 2.713 -0.166 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -6.173 2.576 2.318 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -3.217 5.417 1.039 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -6.915 4.145 4.089 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -3.959 6.986 2.810 1.00 0.00 H new ATOM 0 HZ PHE A 6 -5.808 6.350 4.335 1.00 0.00 H new ATOM 91 N THR A 7 -2.999 0.018 -0.677 1.00 0.00 N ATOM 92 CA THR A 7 -3.211 -1.087 -1.589 1.00 0.00 C ATOM 93 C THR A 7 -1.877 -1.725 -1.951 1.00 0.00 C ATOM 94 O THR A 7 -1.623 -2.879 -1.616 1.00 0.00 O ATOM 95 CB THR A 7 -3.926 -0.583 -2.840 1.00 0.00 C ATOM 96 OG1 THR A 7 -3.446 0.701 -3.170 1.00 0.00 O ATOM 97 CG2 THR A 7 -5.427 -0.512 -2.574 1.00 0.00 C ATOM 0 H THR A 7 -2.058 0.410 -0.702 1.00 0.00 H new ATOM 0 HA THR A 7 -3.833 -1.843 -1.109 1.00 0.00 H new ATOM 0 HB THR A 7 -3.736 -1.266 -3.668 1.00 0.00 H new ATOM 0 HG1 THR A 7 -3.903 1.025 -3.974 1.00 0.00 H new ATOM 0 HG21 THR A 7 -5.938 -0.152 -3.467 1.00 0.00 H new ATOM 0 HG22 THR A 7 -5.799 -1.504 -2.318 1.00 0.00 H new ATOM 0 HG23 THR A 7 -5.618 0.171 -1.746 1.00 0.00 H new ATOM 105 N GLY A 8 -1.021 -0.966 -2.640 1.00 0.00 N ATOM 106 CA GLY A 8 0.280 -1.460 -3.043 1.00 0.00 C ATOM 107 C GLY A 8 0.920 -0.508 -4.044 1.00 0.00 C ATOM 108 O GLY A 8 1.653 -0.935 -4.932 1.00 0.00 O ATOM 0 H GLY A 8 -1.214 -0.006 -2.927 1.00 0.00 H new ATOM 0 HA2 GLY A 8 0.923 -1.566 -2.169 1.00 0.00 H new ATOM 0 HA3 GLY A 8 0.179 -2.451 -3.486 1.00 0.00 H new ATOM 112 N CYS A 9 0.638 0.789 -3.896 1.00 0.00 N ATOM 113 CA CYS A 9 1.184 1.796 -4.784 1.00 0.00 C ATOM 114 C CYS A 9 1.147 1.291 -6.219 1.00 0.00 C ATOM 115 O CYS A 9 0.192 1.553 -6.947 1.00 0.00 O ATOM 116 CB CYS A 9 2.613 2.124 -4.362 1.00 0.00 C ATOM 117 SG CYS A 9 3.881 1.371 -5.412 1.00 0.00 S ATOM 0 H CYS A 9 0.031 1.159 -3.164 1.00 0.00 H new ATOM 0 HA CYS A 9 0.585 2.704 -4.724 1.00 0.00 H new ATOM 0 HB2 CYS A 9 2.744 3.206 -4.370 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.763 1.793 -3.334 1.00 0.00 H new TER 122 CYS A 9