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= 0.179 USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 2.007 4.787 3.529 1.00 0.00 N ATOM 11 CA CYS A 2 1.982 3.446 2.959 1.00 0.00 C ATOM 12 C CYS A 2 1.854 3.487 1.433 1.00 0.00 C ATOM 13 O CYS A 2 2.403 2.619 0.765 1.00 0.00 O ATOM 14 CB CYS A 2 0.831 2.644 3.596 1.00 0.00 C ATOM 15 SG CYS A 2 1.332 1.210 4.596 1.00 0.00 S ATOM 0 HA CYS A 2 2.927 2.951 3.182 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.248 3.317 4.225 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.170 2.297 2.801 1.00 0.00 H new ATOM 20 N CYS A 3 1.219 4.525 0.876 1.00 0.00 N ATOM 21 CA CYS A 3 1.030 4.716 -0.552 1.00 0.00 C ATOM 22 C CYS A 3 2.347 4.635 -1.337 1.00 0.00 C ATOM 23 O CYS A 3 2.349 4.239 -2.504 1.00 0.00 O ATOM 24 CB CYS A 3 0.393 6.090 -0.778 1.00 0.00 C ATOM 25 SG CYS A 3 -0.824 6.649 0.444 1.00 0.00 S ATOM 0 H CYS A 3 0.812 5.276 1.433 1.00 0.00 H new ATOM 0 HA CYS A 3 0.387 3.914 -0.916 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.192 6.830 -0.822 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.089 6.083 -1.756 1.00 0.00 H new ATOM 0 HG CYS A 3 -1.265 7.826 0.111 1.00 0.00 H new ATOM 30 N SER A 4 3.463 5.036 -0.720 1.00 0.00 N ATOM 31 CA SER A 4 4.780 4.998 -1.332 1.00 0.00 C ATOM 32 C SER A 4 5.376 3.588 -1.327 1.00 0.00 C ATOM 33 O SER A 4 6.119 3.234 -2.247 1.00 0.00 O ATOM 34 CB SER A 4 5.715 5.922 -0.547 1.00 0.00 C ATOM 35 OG SER A 4 5.208 7.242 -0.454 1.00 0.00 O ATOM 0 H SER A 4 3.469 5.400 0.233 1.00 0.00 H new ATOM 0 HA SER A 4 4.677 5.320 -2.368 1.00 0.00 H new ATOM 0 HB2 SER A 4 5.863 5.520 0.455 1.00 0.00 H new ATOM 0 HB3 SER A 4 6.692 5.943 -1.030 1.00 0.00 H new ATOM 0 HG SER A 4 5.834 7.798 0.056 1.00 0.00 H new ATOM 41 N ASP A 5 5.137 2.811 -0.269 1.00 0.00 N ATOM 42 CA ASP A 5 5.794 1.524 -0.071 1.00 0.00 C ATOM 43 C ASP A 5 5.247 0.532 -1.093 1.00 0.00 C ATOM 44 O ASP A 5 4.031 0.339 -1.140 1.00 0.00 O ATOM 45 CB ASP A 5 5.558 0.987 1.345 1.00 0.00 C ATOM 46 CG ASP A 5 6.075 -0.449 1.476 1.00 0.00 C ATOM 47 OD1 ASP A 5 7.245 -0.718 1.131 1.00 0.00 O ATOM 48 OD2 ASP A 5 5.316 -1.335 1.922 1.00 0.00 O ATOM 0 H ASP A 5 4.482 3.059 0.473 1.00 0.00 H new ATOM 0 HA ASP A 5 6.868 1.656 -0.203 1.00 0.00 H new ATOM 0 HB2 ASP A 5 6.061 1.627 2.070 1.00 0.00 H new ATOM 0 HB3 ASP A 5 4.494 1.018 1.578 1.00 0.00 H new ATOM 53 N PRO A 6 6.084 -0.139 -1.900 1.00 0.00 N ATOM 54 CA PRO A 6 5.583 -1.042 -2.925 1.00 0.00 C ATOM 55 C PRO A 6 4.825 -2.266 -2.389 1.00 0.00 C ATOM 56 O PRO A 6 4.238 -2.995 -3.188 1.00 0.00 O ATOM 57 CB PRO A 6 6.800 -1.412 -3.778 1.00 0.00 C ATOM 58 CG PRO A 6 8.003 -1.129 -2.888 1.00 0.00 C ATOM 59 CD PRO A 6 7.527 0.031 -2.023 1.00 0.00 C ATOM 0 HA PRO A 6 4.814 -0.545 -3.516 1.00 0.00 H new ATOM 0 HB2 PRO A 6 6.768 -2.459 -4.078 1.00 0.00 H new ATOM 0 HB3 PRO A 6 6.837 -0.819 -4.692 1.00 0.00 H new ATOM 0 HG2 PRO A 6 8.272 -1.997 -2.286 1.00 0.00 H new ATOM 0 HG3 PRO A 6 8.883 -0.861 -3.473 1.00 0.00 H new ATOM 0 HD2 PRO A 6 8.009 0.014 -1.045 1.00 0.00 H new ATOM 0 HD3 PRO A 6 7.771 0.989 -2.482 1.00 0.00 H new ATOM 67 N ARG A 7 4.808 -2.525 -1.076 1.00 0.00 N ATOM 68 CA ARG A 7 3.964 -3.532 -0.443 1.00 0.00 C ATOM 69 C ARG A 7 2.669 -2.961 0.128 1.00 0.00 C ATOM 70 O ARG A 7 1.840 -3.725 0.630 1.00 0.00 O ATOM 71 CB ARG A 7 4.783 -4.197 0.668 1.00 0.00 C ATOM 72 CG ARG A 7 5.071 -5.677 0.392 1.00 0.00 C ATOM 73 CD ARG A 7 6.195 -5.826 -0.640 1.00 0.00 C ATOM 74 NE ARG A 7 7.461 -5.316 -0.085 1.00 0.00 N ATOM 75 CZ ARG A 7 8.286 -5.981 0.726 1.00 0.00 C ATOM 76 NH1 ARG A 7 8.201 -7.300 0.845 1.00 0.00 N ATOM 77 NH2 ARG A 7 9.186 -5.315 1.430 1.00 0.00 N ATOM 0 H ARG A 7 5.398 -2.024 -0.412 1.00 0.00 H new ATOM 0 HA ARG A 7 3.662 -4.252 -1.203 1.00 0.00 H new ATOM 0 HB2 ARG A 7 5.727 -3.664 0.785 1.00 0.00 H new ATOM 0 HB3 ARG A 7 4.246 -4.106 1.612 1.00 0.00 H new ATOM 0 HG2 ARG A 7 5.353 -6.177 1.319 1.00 0.00 H new ATOM 0 HG3 ARG A 7 4.168 -6.167 0.027 1.00 0.00 H new ATOM 0 HD2 ARG A 7 6.307 -6.874 -0.919 1.00 0.00 H new ATOM 0 HD3 ARG A 7 5.941 -5.280 -1.548 1.00 0.00 H new ATOM 0 HE ARG A 7 7.732 -4.367 -0.345 1.00 0.00 H new ATOM 0 HH11 ARG A 7 7.500 -7.816 0.313 1.00 0.00 H new ATOM 0 HH12 ARG A 7 8.837 -7.798 1.468 1.00 0.00 H new ATOM 0 HH21 ARG A 7 9.246 -4.300 1.351 1.00 0.00 H new ATOM 0 HH22 ARG A 7 9.820 -5.817 2.052 1.00 0.00 H new ATOM 91 N CYS A 8 2.492 -1.646 0.110 1.00 0.00 N ATOM 92 CA CYS A 8 1.438 -0.938 0.827 1.00 0.00 C ATOM 93 C CYS A 8 0.724 0.136 0.025 1.00 0.00 C ATOM 94 O CYS A 8 -0.097 0.878 0.564 1.00 0.00 O ATOM 95 CB CYS A 8 1.964 -0.420 2.169 1.00 0.00 C ATOM 96 SG CYS A 8 0.744 -0.399 3.501 1.00 0.00 S ATOM 0 H CYS A 8 3.098 -1.022 -0.422 1.00 0.00 H new ATOM 0 HA CYS A 8 0.655 -1.673 1.016 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.807 -1.039 2.477 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.346 0.591 2.028 1.00 0.00 H new ATOM 101 N ALA A 9 0.954 0.139 -1.279 1.00 0.00 N ATOM 102 CA ALA A 9 0.290 1.008 -2.241 1.00 0.00 C ATOM 103 C ALA A 9 -1.111 0.482 -2.580 1.00 0.00 C ATOM 104 O ALA A 9 -1.465 0.298 -3.745 1.00 0.00 O ATOM 105 CB ALA A 9 1.157 1.186 -3.485 1.00 0.00 C ATOM 0 H ALA A 9 1.633 -0.486 -1.713 1.00 0.00 H new ATOM 0 HA ALA A 9 0.158 1.992 -1.792 1.00 0.00 H new ATOM 0 HB1 ALA A 9 0.647 1.838 -4.194 1.00 0.00 H new ATOM 0 HB2 ALA A 9 2.111 1.632 -3.203 1.00 0.00 H new ATOM 0 HB3 ALA A 9 1.334 0.215 -3.947 1.00 0.00 H new ATOM 111 N TRP A 10 -1.901 0.185 -1.550 1.00 0.00 N ATOM 112 CA TRP A 10 -3.311 -0.110 -1.590 1.00 0.00 C ATOM 113 C TRP A 10 -4.104 1.138 -2.025 1.00 0.00 C ATOM 114 O TRP A 10 -3.659 1.957 -2.830 1.00 0.00 O ATOM 115 CB TRP A 10 -3.659 -0.675 -0.197 1.00 0.00 C ATOM 116 CG TRP A 10 -3.991 0.292 0.901 1.00 0.00 C ATOM 117 CD1 TRP A 10 -3.248 1.360 1.263 1.00 0.00 C ATOM 118 CD2 TRP A 10 -5.223 0.384 1.685 1.00 0.00 C ATOM 119 NE1 TRP A 10 -3.911 2.069 2.234 1.00 0.00 N ATOM 120 CE2 TRP A 10 -5.136 1.529 2.528 1.00 0.00 C ATOM 121 CE3 TRP A 10 -6.430 -0.345 1.728 1.00 0.00 C ATOM 122 CZ2 TRP A 10 -6.169 1.922 3.386 1.00 0.00 C ATOM 123 CZ3 TRP A 10 -7.485 0.056 2.570 1.00 0.00 C ATOM 124 CH2 TRP A 10 -7.353 1.175 3.408 1.00 0.00 C ATOM 0 H TRP A 10 -1.533 0.144 -0.599 1.00 0.00 H new ATOM 0 HA TRP A 10 -3.585 -0.856 -2.336 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -4.508 -1.349 -0.314 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -2.816 -1.280 0.136 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -2.283 1.616 0.853 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -3.535 2.903 2.685 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -6.546 -1.221 1.108 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -6.055 2.788 4.021 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -8.408 -0.505 2.571 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -8.161 1.458 4.066 1.00 0.00 H new