USER MOD reduce.3.24.130724 H: found=0, std=0, add=51, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 51 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 6 SER OG : rot 76:sc= -0.671 USER MOD Single : A 10 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 23 N LEU A 3 0.139 0.797 0.156 1.00 0.00 N ATOM 24 CA LEU A 3 -0.643 0.584 -1.057 1.00 0.00 C ATOM 25 C LEU A 3 -2.128 0.852 -0.805 1.00 0.00 C ATOM 26 O LEU A 3 -2.665 0.472 0.235 1.00 0.00 O ATOM 27 CB LEU A 3 -0.446 -0.846 -1.567 1.00 0.00 C ATOM 28 CG LEU A 3 0.353 -0.965 -2.866 1.00 0.00 C ATOM 29 CD1 LEU A 3 0.995 -2.340 -2.974 1.00 0.00 C ATOM 30 CD2 LEU A 3 -0.542 -0.696 -4.066 1.00 0.00 C ATOM 0 HA LEU A 3 -0.293 1.285 -1.815 1.00 0.00 H new ATOM 0 HB2 LEU A 3 0.058 -1.425 -0.794 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -1.425 -1.300 -1.718 1.00 0.00 H new ATOM 0 HG LEU A 3 1.146 -0.217 -2.854 1.00 0.00 H new ATOM 0 HD11 LEU A 3 1.559 -2.406 -3.904 1.00 0.00 H new ATOM 0 HD12 LEU A 3 1.667 -2.495 -2.130 1.00 0.00 H new ATOM 0 HD13 LEU A 3 0.219 -3.106 -2.965 1.00 0.00 H new ATOM 0 HD21 LEU A 3 0.042 -0.785 -4.982 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -1.356 -1.421 -4.083 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -0.954 0.311 -3.994 1.00 0.00 H new ATOM 42 N PRO A 4 -2.814 1.509 -1.758 1.00 0.00 N ATOM 43 CA PRO A 4 -4.243 1.821 -1.629 1.00 0.00 C ATOM 44 C PRO A 4 -5.089 0.575 -1.397 1.00 0.00 C ATOM 45 O PRO A 4 -5.900 0.525 -0.472 1.00 0.00 O ATOM 46 CB PRO A 4 -4.598 2.456 -2.978 1.00 0.00 C ATOM 47 CG PRO A 4 -3.306 2.963 -3.514 1.00 0.00 C ATOM 48 CD PRO A 4 -2.259 2.000 -3.033 1.00 0.00 C ATOM 0 HA PRO A 4 -4.439 2.467 -0.773 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -5.046 1.726 -3.652 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -5.320 3.264 -2.857 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -3.325 3.009 -4.603 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -3.103 3.972 -3.156 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -2.102 1.188 -3.743 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -1.296 2.490 -2.891 1.00 0.00 H new ATOM 56 N TRP A 5 -4.897 -0.428 -2.247 1.00 0.00 N ATOM 57 CA TRP A 5 -5.644 -1.677 -2.140 1.00 0.00 C ATOM 58 C TRP A 5 -4.742 -2.817 -1.673 1.00 0.00 C ATOM 59 O TRP A 5 -5.034 -3.989 -1.911 1.00 0.00 O ATOM 60 CB TRP A 5 -6.294 -2.038 -3.485 1.00 0.00 C ATOM 61 CG TRP A 5 -5.816 -1.202 -4.636 1.00 0.00 C ATOM 62 CD1 TRP A 5 -6.424 -0.095 -5.154 1.00 0.00 C ATOM 63 CD2 TRP A 5 -4.628 -1.406 -5.410 1.00 0.00 C ATOM 64 NE1 TRP A 5 -5.688 0.401 -6.203 1.00 0.00 N ATOM 65 CE2 TRP A 5 -4.581 -0.387 -6.380 1.00 0.00 C ATOM 66 CE3 TRP A 5 -3.600 -2.351 -5.377 1.00 0.00 C ATOM 67 CZ2 TRP A 5 -3.546 -0.289 -7.307 1.00 0.00 C ATOM 68 CZ3 TRP A 5 -2.574 -2.253 -6.297 1.00 0.00 C ATOM 69 CH2 TRP A 5 -2.553 -1.228 -7.251 1.00 0.00 C ATOM 0 H TRP A 5 -4.230 -0.401 -3.018 1.00 0.00 H new ATOM 0 HA TRP A 5 -6.429 -1.532 -1.398 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -6.095 -3.087 -3.703 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -7.375 -1.931 -3.395 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -7.349 0.329 -4.792 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -5.927 1.222 -6.759 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -3.607 -3.145 -4.645 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -3.528 0.500 -8.044 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -1.775 -2.979 -6.280 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -1.737 -1.178 -7.956 1.00 0.00 H new ATOM 80 N SER A 6 -3.646 -2.466 -1.006 1.00 0.00 N ATOM 81 CA SER A 6 -2.705 -3.452 -0.505 1.00 0.00 C ATOM 82 C SER A 6 -1.884 -2.858 0.639 1.00 0.00 C ATOM 83 O SER A 6 -2.393 -2.059 1.425 1.00 0.00 O ATOM 84 CB SER A 6 -1.796 -3.931 -1.642 1.00 0.00 C ATOM 85 OG SER A 6 -2.481 -3.922 -2.882 1.00 0.00 O ATOM 0 H SER A 6 -3.391 -1.500 -0.801 1.00 0.00 H new ATOM 0 HA SER A 6 -3.254 -4.311 -0.120 1.00 0.00 H new ATOM 0 HB2 SER A 6 -0.917 -3.289 -1.704 1.00 0.00 H new ATOM 0 HB3 SER A 6 -1.440 -4.939 -1.427 1.00 0.00 H new ATOM 0 HG SER A 6 -2.563 -3.000 -3.204 1.00 0.00 H new ATOM 91 N ASP A 7 -0.619 -3.245 0.729 1.00 0.00 N ATOM 92 CA ASP A 7 0.259 -2.742 1.778 1.00 0.00 C ATOM 93 C ASP A 7 1.708 -2.685 1.300 1.00 0.00 C ATOM 94 O ASP A 7 2.187 -1.636 0.870 1.00 0.00 O ATOM 95 CB ASP A 7 0.148 -3.617 3.029 1.00 0.00 C ATOM 96 CG ASP A 7 -0.955 -3.157 3.961 1.00 0.00 C ATOM 97 OD1 ASP A 7 -2.115 -3.574 3.759 1.00 0.00 O ATOM 98 OD2 ASP A 7 -0.660 -2.380 4.893 1.00 0.00 O ATOM 0 H ASP A 7 -0.177 -3.905 0.089 1.00 0.00 H new ATOM 0 HA ASP A 7 -0.057 -1.729 2.026 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -0.038 -4.649 2.732 1.00 0.00 H new ATOM 0 HB3 ASP A 7 1.099 -3.606 3.562 1.00 0.00 H new ATOM 103 N GLY A 8 2.403 -3.816 1.376 1.00 0.00 N ATOM 104 CA GLY A 8 3.789 -3.864 0.949 1.00 0.00 C ATOM 105 C GLY A 8 4.737 -3.319 2.004 1.00 0.00 C ATOM 106 O GLY A 8 4.878 -3.912 3.074 1.00 0.00 O ATOM 0 H GLY A 8 2.031 -4.699 1.725 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.060 -4.894 0.718 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.904 -3.290 0.029 1.00 0.00 H new ATOM 110 N PRO A 9 5.408 -2.183 1.735 1.00 0.00 N ATOM 111 CA PRO A 9 6.344 -1.578 2.688 1.00 0.00 C ATOM 112 C PRO A 9 5.630 -0.929 3.870 1.00 0.00 C ATOM 113 O PRO A 9 5.389 0.278 3.876 1.00 0.00 O ATOM 114 CB PRO A 9 7.063 -0.519 1.852 1.00 0.00 C ATOM 115 CG PRO A 9 6.084 -0.149 0.792 1.00 0.00 C ATOM 116 CD PRO A 9 5.308 -1.402 0.487 1.00 0.00 C ATOM 0 HA PRO A 9 7.011 -2.318 3.131 1.00 0.00 H new ATOM 0 HB2 PRO A 9 7.337 0.345 2.457 1.00 0.00 H new ATOM 0 HB3 PRO A 9 7.984 -0.912 1.421 1.00 0.00 H new ATOM 0 HG2 PRO A 9 5.422 0.647 1.133 1.00 0.00 H new ATOM 0 HG3 PRO A 9 6.594 0.220 -0.098 1.00 0.00 H new ATOM 0 HD2 PRO A 9 4.271 -1.180 0.235 1.00 0.00 H new ATOM 0 HD3 PRO A 9 5.734 -1.942 -0.359 1.00 0.00 H new ATOM 124 N CYS A 10 5.294 -1.739 4.870 1.00 0.00 N ATOM 125 CA CYS A 10 4.609 -1.243 6.058 1.00 0.00 C ATOM 126 C CYS A 10 5.073 -1.990 7.304 1.00 0.00 C ATOM 127 O CYS A 10 4.479 -3.043 7.617 1.00 0.00 O ATOM 128 CB CYS A 10 3.093 -1.385 5.897 1.00 0.00 C ATOM 129 SG CYS A 10 2.256 0.138 5.348 1.00 0.00 S ATOM 130 OXT CYS A 10 6.027 -1.516 7.956 1.00 0.00 O ATOM 0 H CYS A 10 5.485 -2.741 4.881 1.00 0.00 H new ATOM 0 HA CYS A 10 4.856 -0.188 6.176 1.00 0.00 H new ATOM 0 HB2 CYS A 10 2.888 -2.179 5.179 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.665 -1.699 6.849 1.00 0.00 H new ATOM 0 HG CYS A 10 0.980 -0.083 5.239 1.00 0.00 H new