USER MOD reduce.3.24.130724 H: found=0, std=0, add=62, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 62 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 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 150:sc= -2.66 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 3.305 6.279 2.156 1.00 0.00 N ATOM 2 CA ALA A 1 1.916 5.786 2.349 1.00 0.00 C ATOM 3 C ALA A 1 1.697 4.466 1.617 1.00 0.00 C ATOM 4 O ALA A 1 1.497 4.447 0.403 1.00 0.00 O ATOM 5 CB ALA A 1 0.916 6.827 1.869 1.00 0.00 C ATOM 0 H1 ALA A 1 3.428 7.178 2.664 1.00 0.00 H new ATOM 0 H2 ALA A 1 3.977 5.577 2.527 1.00 0.00 H new ATOM 0 H3 ALA A 1 3.483 6.427 1.142 1.00 0.00 H new ATOM 0 HA ALA A 1 1.762 5.613 3.414 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -0.097 6.453 2.016 1.00 0.00 H new ATOM 0 HB2 ALA A 1 1.049 7.748 2.437 1.00 0.00 H new ATOM 0 HB3 ALA A 1 1.079 7.027 0.810 1.00 0.00 H new ATOM 13 N CYS A 2 1.747 3.365 2.367 1.00 0.00 N ATOM 14 CA CYS A 2 1.565 2.029 1.813 1.00 0.00 C ATOM 15 C CYS A 2 0.477 2.013 0.739 1.00 0.00 C ATOM 16 O CYS A 2 -0.392 2.883 0.708 1.00 0.00 O ATOM 17 CB CYS A 2 1.208 1.025 2.919 1.00 0.00 C ATOM 18 SG CYS A 2 1.054 1.712 4.605 1.00 0.00 S ATOM 0 H CYS A 2 1.915 3.377 3.373 1.00 0.00 H new ATOM 0 HA CYS A 2 2.510 1.738 1.354 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.265 0.545 2.656 1.00 0.00 H new ATOM 0 HB3 CYS A 2 1.969 0.245 2.934 1.00 0.00 H new ATOM 23 N LEU A 3 0.533 1.014 -0.137 1.00 0.00 N ATOM 24 CA LEU A 3 -0.446 0.882 -1.211 1.00 0.00 C ATOM 25 C LEU A 3 -1.865 0.795 -0.647 1.00 0.00 C ATOM 26 O LEU A 3 -2.127 0.016 0.267 1.00 0.00 O ATOM 27 CB LEU A 3 -0.141 -0.360 -2.049 1.00 0.00 C ATOM 28 CG LEU A 3 0.755 -0.118 -3.264 1.00 0.00 C ATOM 29 CD1 LEU A 3 2.124 0.379 -2.827 1.00 0.00 C ATOM 30 CD2 LEU A 3 0.886 -1.390 -4.088 1.00 0.00 C ATOM 0 H LEU A 3 1.246 0.284 -0.124 1.00 0.00 H new ATOM 0 HA LEU A 3 -0.381 1.767 -1.844 1.00 0.00 H new ATOM 0 HB2 LEU A 3 0.334 -1.104 -1.409 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -1.083 -0.789 -2.391 1.00 0.00 H new ATOM 0 HG LEU A 3 0.294 0.650 -3.886 1.00 0.00 H new ATOM 0 HD11 LEU A 3 2.748 0.546 -3.705 1.00 0.00 H new ATOM 0 HD12 LEU A 3 2.013 1.314 -2.278 1.00 0.00 H new ATOM 0 HD13 LEU A 3 2.593 -0.366 -2.185 1.00 0.00 H new ATOM 0 HD21 LEU A 3 1.527 -1.201 -4.949 1.00 0.00 H new ATOM 0 HD22 LEU A 3 1.325 -2.177 -3.475 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -0.100 -1.704 -4.431 1.00 0.00 H new ATOM 42 N PRO A 4 -2.805 1.595 -1.183 1.00 0.00 N ATOM 43 CA PRO A 4 -4.198 1.595 -0.718 1.00 0.00 C ATOM 44 C PRO A 4 -4.847 0.219 -0.810 1.00 0.00 C ATOM 45 O PRO A 4 -5.286 -0.344 0.193 1.00 0.00 O ATOM 46 CB PRO A 4 -4.897 2.568 -1.673 1.00 0.00 C ATOM 47 CG PRO A 4 -3.809 3.434 -2.203 1.00 0.00 C ATOM 48 CD PRO A 4 -2.592 2.559 -2.278 1.00 0.00 C ATOM 0 HA PRO A 4 -4.268 1.876 0.333 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -5.405 2.036 -2.477 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -5.653 3.157 -1.153 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -4.067 3.830 -3.185 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -3.636 4.289 -1.550 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -2.513 2.061 -3.244 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -1.675 3.131 -2.139 1.00 0.00 H new ATOM 56 N TRP A 5 -4.913 -0.308 -2.026 1.00 0.00 N ATOM 57 CA TRP A 5 -5.520 -1.613 -2.272 1.00 0.00 C ATOM 58 C TRP A 5 -4.675 -2.755 -1.705 1.00 0.00 C ATOM 59 O TRP A 5 -5.117 -3.904 -1.681 1.00 0.00 O ATOM 60 CB TRP A 5 -5.729 -1.821 -3.774 1.00 0.00 C ATOM 61 CG TRP A 5 -4.564 -1.373 -4.605 1.00 0.00 C ATOM 62 CD1 TRP A 5 -3.268 -1.781 -4.484 1.00 0.00 C ATOM 63 CD2 TRP A 5 -4.589 -0.422 -5.676 1.00 0.00 C ATOM 64 NE1 TRP A 5 -2.485 -1.148 -5.419 1.00 0.00 N ATOM 65 CE2 TRP A 5 -3.272 -0.309 -6.163 1.00 0.00 C ATOM 66 CE3 TRP A 5 -5.595 0.341 -6.273 1.00 0.00 C ATOM 67 CZ2 TRP A 5 -2.939 0.537 -7.217 1.00 0.00 C ATOM 68 CZ3 TRP A 5 -5.263 1.181 -7.319 1.00 0.00 C ATOM 69 CH2 TRP A 5 -3.945 1.272 -7.783 1.00 0.00 C ATOM 0 H TRP A 5 -4.552 0.150 -2.863 1.00 0.00 H new ATOM 0 HA TRP A 5 -6.482 -1.626 -1.760 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -5.917 -2.878 -3.964 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -6.620 -1.278 -4.088 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -2.910 -2.497 -3.759 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -1.481 -1.281 -5.540 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -6.615 0.276 -5.923 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -1.923 0.611 -7.575 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -6.033 1.777 -7.786 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -3.718 1.936 -8.604 1.00 0.00 H new ATOM 80 N SER A 6 -3.462 -2.446 -1.254 1.00 0.00 N ATOM 81 CA SER A 6 -2.578 -3.462 -0.700 1.00 0.00 C ATOM 82 C SER A 6 -1.827 -2.918 0.516 1.00 0.00 C ATOM 83 O SER A 6 -2.380 -2.149 1.301 1.00 0.00 O ATOM 84 CB SER A 6 -1.603 -3.947 -1.778 1.00 0.00 C ATOM 85 OG SER A 6 -0.500 -3.068 -1.904 1.00 0.00 O ATOM 0 H SER A 6 -3.072 -1.504 -1.262 1.00 0.00 H new ATOM 0 HA SER A 6 -3.177 -4.310 -0.368 1.00 0.00 H new ATOM 0 HB2 SER A 6 -1.248 -4.947 -1.528 1.00 0.00 H new ATOM 0 HB3 SER A 6 -2.122 -4.023 -2.734 1.00 0.00 H new ATOM 0 HG SER A 6 0.290 -3.573 -2.190 1.00 0.00 H new ATOM 91 N ASP A 7 -0.573 -3.323 0.673 1.00 0.00 N ATOM 92 CA ASP A 7 0.241 -2.874 1.796 1.00 0.00 C ATOM 93 C ASP A 7 1.694 -2.677 1.371 1.00 0.00 C ATOM 94 O ASP A 7 2.131 -1.552 1.126 1.00 0.00 O ATOM 95 CB ASP A 7 0.158 -3.879 2.948 1.00 0.00 C ATOM 96 CG ASP A 7 -0.674 -3.364 4.106 1.00 0.00 C ATOM 97 OD1 ASP A 7 -0.224 -2.418 4.786 1.00 0.00 O ATOM 98 OD2 ASP A 7 -1.776 -3.906 4.333 1.00 0.00 O ATOM 0 H ASP A 7 -0.097 -3.962 0.036 1.00 0.00 H new ATOM 0 HA ASP A 7 -0.149 -1.915 2.136 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -0.271 -4.812 2.582 1.00 0.00 H new ATOM 0 HB3 ASP A 7 1.164 -4.108 3.300 1.00 0.00 H new ATOM 103 N GLY A 8 2.436 -3.776 1.286 1.00 0.00 N ATOM 104 CA GLY A 8 3.831 -3.701 0.892 1.00 0.00 C ATOM 105 C GLY A 8 4.719 -3.165 2.003 1.00 0.00 C ATOM 106 O GLY A 8 4.825 -3.783 3.062 1.00 0.00 O ATOM 0 H GLY A 8 2.096 -4.717 1.483 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.177 -4.693 0.600 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.924 -3.060 0.015 1.00 0.00 H new ATOM 110 N PRO A 9 5.374 -2.008 1.794 1.00 0.00 N ATOM 111 CA PRO A 9 6.252 -1.409 2.804 1.00 0.00 C ATOM 112 C PRO A 9 5.469 -0.817 3.972 1.00 0.00 C ATOM 113 O PRO A 9 5.395 0.402 4.130 1.00 0.00 O ATOM 114 CB PRO A 9 6.978 -0.307 2.031 1.00 0.00 C ATOM 115 CG PRO A 9 6.038 0.068 0.939 1.00 0.00 C ATOM 116 CD PRO A 9 5.310 -1.194 0.564 1.00 0.00 C ATOM 0 HA PRO A 9 6.920 -2.143 3.254 1.00 0.00 H new ATOM 0 HB2 PRO A 9 7.201 0.546 2.672 1.00 0.00 H new ATOM 0 HB3 PRO A 9 7.928 -0.663 1.632 1.00 0.00 H new ATOM 0 HG2 PRO A 9 5.340 0.836 1.272 1.00 0.00 H new ATOM 0 HG3 PRO A 9 6.577 0.476 0.084 1.00 0.00 H new ATOM 0 HD2 PRO A 9 4.280 -0.991 0.270 1.00 0.00 H new ATOM 0 HD3 PRO A 9 5.788 -1.698 -0.276 1.00 0.00 H new ATOM 124 N CYS A 10 4.885 -1.688 4.788 1.00 0.00 N ATOM 125 CA CYS A 10 4.106 -1.252 5.941 1.00 0.00 C ATOM 126 C CYS A 10 3.820 -2.423 6.877 1.00 0.00 C ATOM 127 O CYS A 10 2.912 -2.293 7.725 1.00 0.00 O ATOM 128 CB CYS A 10 2.793 -0.614 5.483 1.00 0.00 C ATOM 129 SG CYS A 10 2.807 1.208 5.496 1.00 0.00 S ATOM 130 OXT CYS A 10 4.506 -3.459 6.753 1.00 0.00 O ATOM 0 H CYS A 10 4.936 -2.700 4.672 1.00 0.00 H new ATOM 0 HA CYS A 10 4.690 -0.510 6.486 1.00 0.00 H new ATOM 0 HB2 CYS A 10 2.567 -0.958 4.474 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.987 -0.965 6.127 1.00 0.00 H new TER 135 CYS A 10