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= -5.1! C(o=-5.1!,f=-1.9!) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.00762 USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 2.575 -7.151 0.624 1.00 0.00 N ATOM 2 CA PRO A 1 2.345 -5.965 1.421 1.00 0.00 C ATOM 3 C PRO A 1 1.795 -4.854 0.537 1.00 0.00 C ATOM 4 O PRO A 1 1.180 -5.124 -0.492 1.00 0.00 O ATOM 5 CB PRO A 1 3.719 -5.594 1.975 1.00 0.00 C ATOM 6 CG PRO A 1 4.669 -6.098 0.890 1.00 0.00 C ATOM 7 CD PRO A 1 3.988 -7.381 0.418 1.00 0.00 C ATOM 0 H2 PRO A 1 2.109 -7.053 -0.278 1.00 0.00 H new ATOM 0 H3 PRO A 1 2.161 -7.960 1.087 1.00 0.00 H new ATOM 0 HA PRO A 1 1.620 -6.124 2.220 1.00 0.00 H new ATOM 0 HB2 PRO A 1 3.816 -4.519 2.130 1.00 0.00 H new ATOM 0 HB3 PRO A 1 3.911 -6.073 2.935 1.00 0.00 H new ATOM 0 HG2 PRO A 1 4.779 -5.376 0.081 1.00 0.00 H new ATOM 0 HG3 PRO A 1 5.667 -6.290 1.283 1.00 0.00 H new ATOM 0 HD2 PRO A 1 4.207 -7.581 -0.631 1.00 0.00 H new ATOM 0 HD3 PRO A 1 4.335 -8.244 0.986 1.00 0.00 H new ATOM 17 N PHE A 2 2.017 -3.602 0.942 1.00 0.00 N ATOM 18 CA PHE A 2 1.542 -2.460 0.187 1.00 0.00 C ATOM 19 C PHE A 2 2.685 -1.481 -0.042 1.00 0.00 C ATOM 20 O PHE A 2 3.153 -0.839 0.895 1.00 0.00 O ATOM 21 CB PHE A 2 0.399 -1.791 0.945 1.00 0.00 C ATOM 22 CG PHE A 2 0.689 -1.583 2.412 1.00 0.00 C ATOM 23 CD1 PHE A 2 1.394 -0.449 2.833 1.00 0.00 C ATOM 24 CD2 PHE A 2 0.250 -2.523 3.353 1.00 0.00 C ATOM 25 CE1 PHE A 2 1.661 -0.255 4.194 1.00 0.00 C ATOM 26 CE2 PHE A 2 0.517 -2.329 4.713 1.00 0.00 C ATOM 27 CZ PHE A 2 1.223 -1.195 5.134 1.00 0.00 C ATOM 0 H PHE A 2 2.525 -3.361 1.793 1.00 0.00 H new ATOM 0 HA PHE A 2 1.173 -2.789 -0.784 1.00 0.00 H new ATOM 0 HB2 PHE A 2 0.184 -0.826 0.485 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -0.499 -2.400 0.843 1.00 0.00 H new ATOM 0 HD1 PHE A 2 1.732 0.276 2.108 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -0.295 -3.398 3.029 1.00 0.00 H new ATOM 0 HE1 PHE A 2 2.205 0.620 4.518 1.00 0.00 H new ATOM 0 HE2 PHE A 2 0.178 -3.054 5.438 1.00 0.00 H new ATOM 0 HZ PHE A 2 1.429 -1.046 6.184 1.00 0.00 H new ATOM 37 N CYS A 3 3.132 -1.368 -1.295 1.00 0.00 N ATOM 38 CA CYS A 3 4.215 -0.469 -1.643 1.00 0.00 C ATOM 39 C CYS A 3 3.795 0.969 -1.379 1.00 0.00 C ATOM 40 O CYS A 3 4.605 1.886 -1.492 1.00 0.00 O ATOM 41 CB CYS A 3 4.586 -0.665 -3.110 1.00 0.00 C ATOM 42 SG CYS A 3 5.445 0.749 -3.845 1.00 0.00 S ATOM 0 H CYS A 3 2.753 -1.894 -2.083 1.00 0.00 H new ATOM 0 HA CYS A 3 5.088 -0.689 -1.029 1.00 0.00 H new ATOM 0 HB2 CYS A 3 5.218 -1.548 -3.200 1.00 0.00 H new ATOM 0 HB3 CYS A 3 3.679 -0.863 -3.681 1.00 0.00 H new ATOM 47 N ASN A 4 2.522 1.166 -1.026 1.00 0.00 N ATOM 48 CA ASN A 4 2.003 2.491 -0.749 1.00 0.00 C ATOM 49 C ASN A 4 1.586 2.589 0.712 1.00 0.00 C ATOM 50 O ASN A 4 2.377 2.990 1.562 1.00 0.00 O ATOM 51 CB ASN A 4 0.820 2.775 -1.670 1.00 0.00 C ATOM 52 CG ASN A 4 -0.045 3.896 -1.112 1.00 0.00 C ATOM 53 OD1 ASN A 4 0.435 5.008 -0.904 1.00 0.00 O ATOM 54 ND2 ASN A 4 -1.325 3.602 -0.872 1.00 0.00 N ATOM 0 H ASN A 4 1.837 0.417 -0.927 1.00 0.00 H new ATOM 0 HA ASN A 4 2.778 3.235 -0.934 1.00 0.00 H new ATOM 0 HB2 ASN A 4 1.183 3.049 -2.661 1.00 0.00 H new ATOM 0 HB3 ASN A 4 0.221 1.872 -1.788 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -1.951 4.316 -0.499 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -1.677 2.663 -1.061 1.00 0.00 H new ATOM 61 N ALA A 5 0.336 2.219 1.001 1.00 0.00 N ATOM 62 CA ALA A 5 -0.182 2.267 2.353 1.00 0.00 C ATOM 63 C ALA A 5 -1.698 2.128 2.329 1.00 0.00 C ATOM 64 O ALA A 5 -2.354 2.282 3.357 1.00 0.00 O ATOM 65 CB ALA A 5 0.230 3.582 3.008 1.00 0.00 C ATOM 0 H ALA A 5 -0.332 1.883 0.307 1.00 0.00 H new ATOM 0 HA ALA A 5 0.230 1.442 2.934 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -0.159 3.619 4.025 1.00 0.00 H new ATOM 0 HB2 ALA A 5 1.318 3.651 3.033 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -0.174 4.416 2.434 1.00 0.00 H new ATOM 71 N PHE A 6 -2.254 1.836 1.151 1.00 0.00 N ATOM 72 CA PHE A 6 -3.686 1.678 1.002 1.00 0.00 C ATOM 73 C PHE A 6 -3.985 0.469 0.127 1.00 0.00 C ATOM 74 O PHE A 6 -5.101 -0.045 0.133 1.00 0.00 O ATOM 75 CB PHE A 6 -4.275 2.947 0.391 1.00 0.00 C ATOM 76 CG PHE A 6 -4.777 3.934 1.418 1.00 0.00 C ATOM 77 CD1 PHE A 6 -5.792 3.563 2.308 1.00 0.00 C ATOM 78 CD2 PHE A 6 -4.226 5.219 1.481 1.00 0.00 C ATOM 79 CE1 PHE A 6 -6.256 4.477 3.261 1.00 0.00 C ATOM 80 CE2 PHE A 6 -4.690 6.133 2.434 1.00 0.00 C ATOM 81 CZ PHE A 6 -5.705 5.762 3.324 1.00 0.00 C ATOM 0 H PHE A 6 -1.725 1.706 0.289 1.00 0.00 H new ATOM 0 HA PHE A 6 -4.141 1.514 1.979 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -3.516 3.430 -0.225 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -5.097 2.674 -0.271 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -6.217 2.571 2.259 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -3.443 5.505 0.794 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -7.039 4.191 3.948 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -4.265 7.125 2.483 1.00 0.00 H new ATOM 0 HZ PHE A 6 -6.063 6.467 4.059 1.00 0.00 H new ATOM 91 N THR A 7 -2.981 0.015 -0.627 1.00 0.00 N ATOM 92 CA THR A 7 -3.143 -1.130 -1.500 1.00 0.00 C ATOM 93 C THR A 7 -1.785 -1.748 -1.802 1.00 0.00 C ATOM 94 O THR A 7 -1.513 -2.882 -1.414 1.00 0.00 O ATOM 95 CB THR A 7 -3.837 -0.693 -2.787 1.00 0.00 C ATOM 96 OG1 THR A 7 -3.379 0.589 -3.155 1.00 0.00 O ATOM 97 CG2 THR A 7 -5.345 -0.650 -2.563 1.00 0.00 C ATOM 0 H THR A 7 -2.049 0.430 -0.644 1.00 0.00 H new ATOM 0 HA THR A 7 -3.759 -1.882 -1.007 1.00 0.00 H new ATOM 0 HB THR A 7 -3.609 -1.403 -3.582 1.00 0.00 H new ATOM 0 HG1 THR A 7 -3.823 0.870 -3.982 1.00 0.00 H new ATOM 0 HG21 THR A 7 -5.841 -0.338 -3.482 1.00 0.00 H new ATOM 0 HG22 THR A 7 -5.699 -1.641 -2.278 1.00 0.00 H new ATOM 0 HG23 THR A 7 -5.575 0.060 -1.768 1.00 0.00 H new ATOM 105 N GLY A 8 -0.930 -0.997 -2.500 1.00 0.00 N ATOM 106 CA GLY A 8 0.392 -1.475 -2.850 1.00 0.00 C ATOM 107 C GLY A 8 1.036 -0.546 -3.869 1.00 0.00 C ATOM 108 O GLY A 8 1.807 -0.988 -4.718 1.00 0.00 O ATOM 0 H GLY A 8 -1.138 -0.055 -2.830 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.014 -1.533 -1.957 1.00 0.00 H new ATOM 0 HA3 GLY A 8 0.325 -2.484 -3.258 1.00 0.00 H new ATOM 112 N CYS A 9 0.716 0.748 -3.783 1.00 0.00 N ATOM 113 CA CYS A 9 1.261 1.733 -4.694 1.00 0.00 C ATOM 114 C CYS A 9 1.279 1.172 -6.109 1.00 0.00 C ATOM 115 O CYS A 9 0.265 1.200 -6.803 1.00 0.00 O ATOM 116 CB CYS A 9 2.669 2.116 -4.246 1.00 0.00 C ATOM 117 SG CYS A 9 3.985 1.364 -5.236 1.00 0.00 S ATOM 0 H CYS A 9 0.078 1.130 -3.085 1.00 0.00 H new ATOM 0 HA CYS A 9 0.636 2.626 -4.686 1.00 0.00 H new ATOM 0 HB2 CYS A 9 2.771 3.200 -4.288 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.800 1.824 -3.204 1.00 0.00 H new