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 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 2.607 4.820 3.351 1.00 0.00 N ATOM 11 CA CYS A 2 2.035 3.583 2.815 1.00 0.00 C ATOM 12 C CYS A 2 1.899 3.740 1.298 1.00 0.00 C ATOM 13 O CYS A 2 2.412 2.913 0.560 1.00 0.00 O ATOM 14 CB CYS A 2 0.689 3.256 3.484 1.00 0.00 C ATOM 15 SG CYS A 2 0.623 1.667 4.356 1.00 0.00 S ATOM 0 HA CYS A 2 2.692 2.741 3.033 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.451 4.050 4.192 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.089 3.266 2.721 1.00 0.00 H new ATOM 20 N CYS A 3 1.402 4.894 0.837 1.00 0.00 N ATOM 21 CA CYS A 3 1.349 5.321 -0.563 1.00 0.00 C ATOM 22 C CYS A 3 2.693 5.316 -1.321 1.00 0.00 C ATOM 23 O CYS A 3 2.717 5.704 -2.490 1.00 0.00 O ATOM 24 CB CYS A 3 0.798 6.750 -0.581 1.00 0.00 C ATOM 25 SG CYS A 3 -0.940 6.945 -0.125 1.00 0.00 S ATOM 0 H CYS A 3 1.005 5.592 1.466 1.00 0.00 H new ATOM 0 HA CYS A 3 0.724 4.593 -1.080 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.399 7.357 0.096 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.937 7.157 -1.582 1.00 0.00 H new ATOM 0 HG CYS A 3 -1.265 8.202 -0.182 1.00 0.00 H new ATOM 30 N SER A 4 3.798 4.943 -0.674 1.00 0.00 N ATOM 31 CA SER A 4 5.144 4.864 -1.225 1.00 0.00 C ATOM 32 C SER A 4 5.800 3.512 -0.907 1.00 0.00 C ATOM 33 O SER A 4 6.856 3.204 -1.457 1.00 0.00 O ATOM 34 CB SER A 4 5.982 5.997 -0.625 1.00 0.00 C ATOM 35 OG SER A 4 5.291 7.234 -0.662 1.00 0.00 O ATOM 0 H SER A 4 3.771 4.672 0.309 1.00 0.00 H new ATOM 0 HA SER A 4 5.088 4.960 -2.309 1.00 0.00 H new ATOM 0 HB2 SER A 4 6.238 5.754 0.406 1.00 0.00 H new ATOM 0 HB3 SER A 4 6.919 6.087 -1.174 1.00 0.00 H new ATOM 0 HG SER A 4 5.853 7.935 -0.270 1.00 0.00 H new ATOM 41 N ASP A 5 5.209 2.709 -0.019 1.00 0.00 N ATOM 42 CA ASP A 5 5.617 1.339 0.242 1.00 0.00 C ATOM 43 C ASP A 5 5.020 0.487 -0.872 1.00 0.00 C ATOM 44 O ASP A 5 3.799 0.497 -1.033 1.00 0.00 O ATOM 45 CB ASP A 5 5.068 0.863 1.596 1.00 0.00 C ATOM 46 CG ASP A 5 5.155 -0.658 1.732 1.00 0.00 C ATOM 47 OD1 ASP A 5 6.187 -1.239 1.321 1.00 0.00 O ATOM 48 OD2 ASP A 5 4.201 -1.273 2.243 1.00 0.00 O ATOM 0 H ASP A 5 4.415 3.007 0.548 1.00 0.00 H new ATOM 0 HA ASP A 5 6.704 1.261 0.273 1.00 0.00 H new ATOM 0 HB2 ASP A 5 5.629 1.334 2.403 1.00 0.00 H new ATOM 0 HB3 ASP A 5 4.030 1.180 1.701 1.00 0.00 H new ATOM 53 N PRO A 6 5.807 -0.276 -1.644 1.00 0.00 N ATOM 54 CA PRO A 6 5.248 -1.082 -2.717 1.00 0.00 C ATOM 55 C PRO A 6 4.322 -2.206 -2.223 1.00 0.00 C ATOM 56 O PRO A 6 3.621 -2.803 -3.042 1.00 0.00 O ATOM 57 CB PRO A 6 6.457 -1.569 -3.517 1.00 0.00 C ATOM 58 CG PRO A 6 7.587 -1.592 -2.490 1.00 0.00 C ATOM 59 CD PRO A 6 7.258 -0.390 -1.607 1.00 0.00 C ATOM 0 HA PRO A 6 4.575 -0.501 -3.347 1.00 0.00 H new ATOM 0 HB2 PRO A 6 6.283 -2.557 -3.943 1.00 0.00 H new ATOM 0 HB3 PRO A 6 6.684 -0.900 -4.347 1.00 0.00 H new ATOM 0 HG2 PRO A 6 7.599 -2.522 -1.921 1.00 0.00 H new ATOM 0 HG3 PRO A 6 8.565 -1.494 -2.961 1.00 0.00 H new ATOM 0 HD2 PRO A 6 7.615 -0.540 -0.588 1.00 0.00 H new ATOM 0 HD3 PRO A 6 7.734 0.516 -1.982 1.00 0.00 H new ATOM 67 N ARG A 7 4.262 -2.490 -0.915 1.00 0.00 N ATOM 68 CA ARG A 7 3.294 -3.397 -0.303 1.00 0.00 C ATOM 69 C ARG A 7 2.002 -2.695 0.137 1.00 0.00 C ATOM 70 O ARG A 7 1.064 -3.374 0.556 1.00 0.00 O ATOM 71 CB ARG A 7 3.971 -4.089 0.896 1.00 0.00 C ATOM 72 CG ARG A 7 4.072 -5.616 0.759 1.00 0.00 C ATOM 73 CD ARG A 7 5.130 -6.076 -0.251 1.00 0.00 C ATOM 74 NE ARG A 7 6.485 -5.680 0.162 1.00 0.00 N ATOM 75 CZ ARG A 7 7.639 -6.253 -0.188 1.00 0.00 C ATOM 76 NH1 ARG A 7 7.691 -7.271 -1.038 1.00 0.00 N ATOM 77 NH2 ARG A 7 8.760 -5.786 0.336 1.00 0.00 N ATOM 0 H ARG A 7 4.906 -2.081 -0.238 1.00 0.00 H new ATOM 0 HA ARG A 7 2.992 -4.128 -1.053 1.00 0.00 H new ATOM 0 HB2 ARG A 7 4.973 -3.678 1.021 1.00 0.00 H new ATOM 0 HB3 ARG A 7 3.413 -3.852 1.802 1.00 0.00 H new ATOM 0 HG2 ARG A 7 4.303 -6.045 1.734 1.00 0.00 H new ATOM 0 HG3 ARG A 7 3.101 -6.010 0.459 1.00 0.00 H new ATOM 0 HD2 ARG A 7 5.084 -7.160 -0.358 1.00 0.00 H new ATOM 0 HD3 ARG A 7 4.909 -5.650 -1.229 1.00 0.00 H new ATOM 0 HE ARG A 7 6.550 -4.876 0.787 1.00 0.00 H new ATOM 0 HH11 ARG A 7 6.832 -7.639 -1.446 1.00 0.00 H new ATOM 0 HH12 ARG A 7 8.590 -7.685 -1.283 1.00 0.00 H new ATOM 0 HH21 ARG A 7 8.730 -5.005 0.992 1.00 0.00 H new ATOM 0 HH22 ARG A 7 9.655 -6.207 0.085 1.00 0.00 H new ATOM 91 N CYS A 8 1.929 -1.372 0.043 1.00 0.00 N ATOM 92 CA CYS A 8 0.856 -0.501 0.529 1.00 0.00 C ATOM 93 C CYS A 8 0.477 0.608 -0.451 1.00 0.00 C ATOM 94 O CYS A 8 -0.109 1.625 -0.080 1.00 0.00 O ATOM 95 CB CYS A 8 1.216 0.058 1.908 1.00 0.00 C ATOM 96 SG CYS A 8 -0.166 0.332 3.034 1.00 0.00 S ATOM 0 H CYS A 8 2.671 -0.837 -0.408 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.038 -1.118 0.619 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.917 -0.627 2.384 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.739 1.004 1.770 1.00 0.00 H new ATOM 101 N ALA A 9 0.804 0.390 -1.720 1.00 0.00 N ATOM 102 CA ALA A 9 0.318 1.223 -2.804 1.00 0.00 C ATOM 103 C ALA A 9 -1.197 1.063 -2.935 1.00 0.00 C ATOM 104 O ALA A 9 -1.894 2.047 -3.183 1.00 0.00 O ATOM 105 CB ALA A 9 1.018 0.838 -4.104 1.00 0.00 C ATOM 0 H ALA A 9 1.414 -0.370 -2.022 1.00 0.00 H new ATOM 0 HA ALA A 9 0.539 2.269 -2.590 1.00 0.00 H new ATOM 0 HB1 ALA A 9 0.650 1.466 -4.915 1.00 0.00 H new ATOM 0 HB2 ALA A 9 2.093 0.980 -3.994 1.00 0.00 H new ATOM 0 HB3 ALA A 9 0.812 -0.208 -4.332 1.00 0.00 H new ATOM 111 N TRP A 10 -1.720 -0.159 -2.775 1.00 0.00 N ATOM 112 CA TRP A 10 -3.130 -0.393 -2.624 1.00 0.00 C ATOM 113 C TRP A 10 -3.613 0.281 -1.344 1.00 0.00 C ATOM 114 O TRP A 10 -2.866 0.406 -0.375 1.00 0.00 O ATOM 115 CB TRP A 10 -3.354 -1.904 -2.574 1.00 0.00 C ATOM 116 CG TRP A 10 -3.091 -2.586 -1.265 1.00 0.00 C ATOM 117 CD1 TRP A 10 -1.897 -3.048 -0.834 1.00 0.00 C ATOM 118 CD2 TRP A 10 -4.036 -2.862 -0.186 1.00 0.00 C ATOM 119 NE1 TRP A 10 -2.031 -3.559 0.440 1.00 0.00 N ATOM 120 CE2 TRP A 10 -3.328 -3.460 0.896 1.00 0.00 C ATOM 121 CE3 TRP A 10 -5.425 -2.678 -0.018 1.00 0.00 C ATOM 122 CZ2 TRP A 10 -3.965 -3.824 2.091 1.00 0.00 C ATOM 123 CZ3 TRP A 10 -6.067 -3.028 1.185 1.00 0.00 C ATOM 124 CH2 TRP A 10 -5.341 -3.602 2.240 1.00 0.00 C ATOM 0 H TRP A 10 -1.157 -1.009 -2.749 1.00 0.00 H new ATOM 0 HA TRP A 10 -3.693 0.025 -3.458 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -4.387 -2.103 -2.859 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -2.720 -2.366 -3.331 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -0.978 -3.021 -1.401 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -1.264 -3.961 0.979 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -6.006 -2.261 -0.827 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -3.398 -4.273 2.893 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -7.127 -2.853 1.297 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -5.839 -3.871 3.160 1.00 0.00 H new