USER MOD reduce.3.24.130724 H: found=0, std=0, add=56, rem=0, adj=2 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 3 CYS SG : rot 180:sc= 0.00137 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 1.905 5.038 3.408 1.00 0.00 N ATOM 11 CA CYS A 2 1.910 3.718 2.795 1.00 0.00 C ATOM 12 C CYS A 2 1.923 3.781 1.261 1.00 0.00 C ATOM 13 O CYS A 2 2.411 2.862 0.618 1.00 0.00 O ATOM 14 CB CYS A 2 0.702 2.938 3.331 1.00 0.00 C ATOM 15 SG CYS A 2 1.137 1.636 4.520 1.00 0.00 S ATOM 0 HA CYS A 2 2.831 3.200 3.064 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.013 3.636 3.807 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.171 2.488 2.492 1.00 0.00 H new ATOM 20 N CYS A 3 1.492 4.901 0.679 1.00 0.00 N ATOM 21 CA CYS A 3 1.539 5.210 -0.743 1.00 0.00 C ATOM 22 C CYS A 3 2.968 5.073 -1.303 1.00 0.00 C ATOM 23 O CYS A 3 3.152 4.752 -2.479 1.00 0.00 O ATOM 24 CB CYS A 3 1.065 6.661 -0.922 1.00 0.00 C ATOM 25 SG CYS A 3 -0.608 7.166 -0.388 1.00 0.00 S ATOM 0 H CYS A 3 1.077 5.658 1.223 1.00 0.00 H new ATOM 0 HA CYS A 3 0.901 4.511 -1.283 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.776 7.298 -0.396 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.149 6.898 -1.983 1.00 0.00 H new ATOM 0 HG CYS A 3 -0.780 8.430 -0.637 1.00 0.00 H new ATOM 30 N SER A 4 3.981 5.316 -0.464 1.00 0.00 N ATOM 31 CA SER A 4 5.397 5.231 -0.791 1.00 0.00 C ATOM 32 C SER A 4 5.884 3.779 -0.891 1.00 0.00 C ATOM 33 O SER A 4 6.958 3.533 -1.442 1.00 0.00 O ATOM 34 CB SER A 4 6.149 5.973 0.324 1.00 0.00 C ATOM 35 OG SER A 4 7.510 6.213 0.019 1.00 0.00 O ATOM 0 H SER A 4 3.822 5.590 0.506 1.00 0.00 H new ATOM 0 HA SER A 4 5.580 5.678 -1.768 1.00 0.00 H new ATOM 0 HB2 SER A 4 5.654 6.925 0.515 1.00 0.00 H new ATOM 0 HB3 SER A 4 6.087 5.391 1.244 1.00 0.00 H new ATOM 0 HG SER A 4 7.933 6.688 0.764 1.00 0.00 H new ATOM 41 N ASP A 5 5.152 2.814 -0.340 1.00 0.00 N ATOM 42 CA ASP A 5 5.614 1.446 -0.149 1.00 0.00 C ATOM 43 C ASP A 5 4.851 0.544 -1.110 1.00 0.00 C ATOM 44 O ASP A 5 3.632 0.453 -0.980 1.00 0.00 O ATOM 45 CB ASP A 5 5.373 1.031 1.310 1.00 0.00 C ATOM 46 CG ASP A 5 5.606 -0.458 1.582 1.00 0.00 C ATOM 47 OD1 ASP A 5 6.281 -1.148 0.782 1.00 0.00 O ATOM 48 OD2 ASP A 5 5.168 -0.932 2.658 1.00 0.00 O ATOM 0 H ASP A 5 4.200 2.967 -0.007 1.00 0.00 H new ATOM 0 HA ASP A 5 6.681 1.362 -0.354 1.00 0.00 H new ATOM 0 HB2 ASP A 5 6.029 1.615 1.956 1.00 0.00 H new ATOM 0 HB3 ASP A 5 4.349 1.284 1.584 1.00 0.00 H new ATOM 53 N PRO A 6 5.504 -0.154 -2.055 1.00 0.00 N ATOM 54 CA PRO A 6 4.795 -0.986 -3.017 1.00 0.00 C ATOM 55 C PRO A 6 3.975 -2.082 -2.346 1.00 0.00 C ATOM 56 O PRO A 6 2.909 -2.462 -2.833 1.00 0.00 O ATOM 57 CB PRO A 6 5.862 -1.538 -3.964 1.00 0.00 C ATOM 58 CG PRO A 6 7.144 -1.476 -3.133 1.00 0.00 C ATOM 59 CD PRO A 6 6.939 -0.235 -2.270 1.00 0.00 C ATOM 0 HA PRO A 6 4.056 -0.405 -3.568 1.00 0.00 H new ATOM 0 HB2 PRO A 6 5.634 -2.558 -4.275 1.00 0.00 H new ATOM 0 HB3 PRO A 6 5.942 -0.939 -4.871 1.00 0.00 H new ATOM 0 HG2 PRO A 6 7.274 -2.372 -2.526 1.00 0.00 H new ATOM 0 HG3 PRO A 6 8.029 -1.387 -3.763 1.00 0.00 H new ATOM 0 HD2 PRO A 6 7.475 -0.320 -1.325 1.00 0.00 H new ATOM 0 HD3 PRO A 6 7.314 0.658 -2.770 1.00 0.00 H new ATOM 67 N ARG A 7 4.426 -2.567 -1.191 1.00 0.00 N ATOM 68 CA ARG A 7 3.719 -3.573 -0.413 1.00 0.00 C ATOM 69 C ARG A 7 2.505 -3.016 0.332 1.00 0.00 C ATOM 70 O ARG A 7 1.721 -3.803 0.864 1.00 0.00 O ATOM 71 CB ARG A 7 4.706 -4.256 0.548 1.00 0.00 C ATOM 72 CG ARG A 7 4.615 -5.784 0.462 1.00 0.00 C ATOM 73 CD ARG A 7 5.639 -6.412 -0.496 1.00 0.00 C ATOM 74 NE ARG A 7 5.459 -6.010 -1.905 1.00 0.00 N ATOM 75 CZ ARG A 7 6.398 -5.532 -2.734 1.00 0.00 C ATOM 76 NH1 ARG A 7 7.616 -5.222 -2.300 1.00 0.00 N ATOM 77 NH2 ARG A 7 6.114 -5.345 -4.017 1.00 0.00 N ATOM 0 H ARG A 7 5.304 -2.267 -0.767 1.00 0.00 H new ATOM 0 HA ARG A 7 3.317 -4.309 -1.109 1.00 0.00 H new ATOM 0 HB2 ARG A 7 5.722 -3.938 0.313 1.00 0.00 H new ATOM 0 HB3 ARG A 7 4.500 -3.936 1.569 1.00 0.00 H new ATOM 0 HG2 ARG A 7 4.757 -6.204 1.458 1.00 0.00 H new ATOM 0 HG3 ARG A 7 3.611 -6.062 0.140 1.00 0.00 H new ATOM 0 HD2 ARG A 7 6.643 -6.134 -0.174 1.00 0.00 H new ATOM 0 HD3 ARG A 7 5.571 -7.498 -0.426 1.00 0.00 H new ATOM 0 HE ARG A 7 4.519 -6.106 -2.289 1.00 0.00 H new ATOM 0 HH11 ARG A 7 7.854 -5.346 -1.316 1.00 0.00 H new ATOM 0 HH12 ARG A 7 8.313 -4.860 -2.951 1.00 0.00 H new ATOM 0 HH21 ARG A 7 5.183 -5.565 -4.371 1.00 0.00 H new ATOM 0 HH22 ARG A 7 6.827 -4.981 -4.649 1.00 0.00 H new ATOM 91 N CYS A 8 2.333 -1.696 0.348 1.00 0.00 N ATOM 92 CA CYS A 8 1.255 -0.950 0.989 1.00 0.00 C ATOM 93 C CYS A 8 0.554 0.029 0.052 1.00 0.00 C ATOM 94 O CYS A 8 -0.146 0.939 0.500 1.00 0.00 O ATOM 95 CB CYS A 8 1.776 -0.236 2.244 1.00 0.00 C ATOM 96 SG CYS A 8 0.584 -0.087 3.595 1.00 0.00 S ATOM 0 H CYS A 8 2.992 -1.075 -0.121 1.00 0.00 H new ATOM 0 HA CYS A 8 0.498 -1.679 1.278 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.651 -0.772 2.611 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.109 0.763 1.962 1.00 0.00 H new ATOM 101 N ALA A 9 0.750 -0.163 -1.245 1.00 0.00 N ATOM 102 CA ALA A 9 0.379 0.810 -2.259 1.00 0.00 C ATOM 103 C ALA A 9 -1.126 0.894 -2.428 1.00 0.00 C ATOM 104 O ALA A 9 -1.667 1.998 -2.460 1.00 0.00 O ATOM 105 CB ALA A 9 1.036 0.453 -3.590 1.00 0.00 C ATOM 0 H ALA A 9 1.176 -1.008 -1.625 1.00 0.00 H new ATOM 0 HA ALA A 9 0.732 1.787 -1.930 1.00 0.00 H new ATOM 0 HB1 ALA A 9 0.753 1.187 -4.344 1.00 0.00 H new ATOM 0 HB2 ALA A 9 2.120 0.453 -3.472 1.00 0.00 H new ATOM 0 HB3 ALA A 9 0.705 -0.537 -3.905 1.00 0.00 H new ATOM 111 N TRP A 10 -1.814 -0.241 -2.568 1.00 0.00 N ATOM 112 CA TRP A 10 -3.247 -0.256 -2.691 1.00 0.00 C ATOM 113 C TRP A 10 -3.874 0.488 -1.516 1.00 0.00 C ATOM 114 O TRP A 10 -3.339 0.495 -0.403 1.00 0.00 O ATOM 115 CB TRP A 10 -3.695 -1.713 -2.796 1.00 0.00 C ATOM 116 CG TRP A 10 -3.691 -2.580 -1.568 1.00 0.00 C ATOM 117 CD1 TRP A 10 -2.835 -2.496 -0.525 1.00 0.00 C ATOM 118 CD2 TRP A 10 -4.578 -3.696 -1.244 1.00 0.00 C ATOM 119 NE1 TRP A 10 -3.129 -3.467 0.403 1.00 0.00 N ATOM 120 CE2 TRP A 10 -4.160 -4.270 -0.008 1.00 0.00 C ATOM 121 CE3 TRP A 10 -5.696 -4.287 -1.866 1.00 0.00 C ATOM 122 CZ2 TRP A 10 -4.781 -5.393 0.554 1.00 0.00 C ATOM 123 CZ3 TRP A 10 -6.319 -5.426 -1.320 1.00 0.00 C ATOM 124 CH2 TRP A 10 -5.852 -5.994 -0.121 1.00 0.00 C ATOM 0 H TRP A 10 -1.382 -1.165 -2.598 1.00 0.00 H new ATOM 0 HA TRP A 10 -3.580 0.264 -3.589 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -4.710 -1.715 -3.193 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -3.061 -2.197 -3.539 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -2.038 -1.773 -0.434 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -2.638 -3.576 1.291 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -6.082 -3.858 -2.779 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -4.438 -5.791 1.497 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -7.164 -5.868 -1.827 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -6.315 -6.885 0.276 1.00 0.00 H new