USER MOD reduce.3.24.130724 H: found=0, std=0, add=77, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 77 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 4 SER OG : rot 180:sc= 0 USER MOD Single : A 8 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 18 N CYS A 3 -1.437 4.575 -0.379 1.00 0.00 N ATOM 19 CA CYS A 3 -1.128 4.117 1.007 1.00 0.00 C ATOM 20 C CYS A 3 -2.408 4.032 1.844 1.00 0.00 C ATOM 21 O CYS A 3 -2.433 4.415 2.996 1.00 0.00 O ATOM 22 CB CYS A 3 -0.191 5.182 1.576 1.00 0.00 C ATOM 23 SG CYS A 3 1.146 4.381 2.496 1.00 0.00 S ATOM 0 HA CYS A 3 -0.678 3.124 1.018 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.221 5.788 0.769 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.744 5.856 2.230 1.00 0.00 H new ATOM 28 N SER A 4 -3.473 3.534 1.275 1.00 0.00 N ATOM 29 CA SER A 4 -4.747 3.431 2.044 1.00 0.00 C ATOM 30 C SER A 4 -5.352 2.028 1.908 1.00 0.00 C ATOM 31 O SER A 4 -6.241 1.655 2.648 1.00 0.00 O ATOM 32 CB SER A 4 -5.669 4.476 1.417 1.00 0.00 C ATOM 33 OG SER A 4 -5.616 5.673 2.185 1.00 0.00 O ATOM 0 H SER A 4 -3.516 3.195 0.314 1.00 0.00 H new ATOM 0 HA SER A 4 -4.596 3.601 3.110 1.00 0.00 H new ATOM 0 HB2 SER A 4 -5.365 4.676 0.390 1.00 0.00 H new ATOM 0 HB3 SER A 4 -6.691 4.100 1.379 1.00 0.00 H new ATOM 0 HG SER A 4 -6.205 6.345 1.784 1.00 0.00 H new ATOM 39 N ASP A 5 -4.883 1.246 0.972 1.00 0.00 N ATOM 40 CA ASP A 5 -5.441 -0.129 0.801 1.00 0.00 C ATOM 41 C ASP A 5 -4.316 -1.164 0.744 1.00 0.00 C ATOM 42 O ASP A 5 -3.151 -0.823 0.767 1.00 0.00 O ATOM 43 CB ASP A 5 -6.219 -0.119 -0.523 1.00 0.00 C ATOM 44 CG ASP A 5 -5.609 0.893 -1.499 1.00 0.00 C ATOM 45 OD1 ASP A 5 -4.549 0.606 -2.033 1.00 0.00 O ATOM 46 OD2 ASP A 5 -6.213 1.934 -1.698 1.00 0.00 O ATOM 0 H ASP A 5 -4.140 1.498 0.320 1.00 0.00 H new ATOM 0 HA ASP A 5 -6.084 -0.396 1.639 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -6.205 -1.114 -0.967 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -7.263 0.132 -0.336 1.00 0.00 H new ATOM 51 N PRO A 6 -4.719 -2.402 0.680 1.00 0.00 N ATOM 52 CA PRO A 6 -3.762 -3.521 0.626 1.00 0.00 C ATOM 53 C PRO A 6 -3.376 -3.824 -0.824 1.00 0.00 C ATOM 54 O PRO A 6 -2.999 -4.929 -1.158 1.00 0.00 O ATOM 55 CB PRO A 6 -4.552 -4.674 1.238 1.00 0.00 C ATOM 56 CG PRO A 6 -6.003 -4.336 1.025 1.00 0.00 C ATOM 57 CD PRO A 6 -6.102 -2.876 0.655 1.00 0.00 C ATOM 0 HA PRO A 6 -2.826 -3.322 1.147 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -4.297 -5.620 0.760 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -4.327 -4.782 2.299 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -6.425 -4.957 0.235 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -6.576 -4.538 1.930 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -6.550 -2.745 -0.330 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -6.723 -2.328 1.363 1.00 0.00 H new ATOM 65 N ARG A 7 -3.472 -2.852 -1.689 1.00 0.00 N ATOM 66 CA ARG A 7 -3.114 -3.087 -3.117 1.00 0.00 C ATOM 67 C ARG A 7 -2.069 -2.069 -3.583 1.00 0.00 C ATOM 68 O ARG A 7 -1.521 -2.181 -4.661 1.00 0.00 O ATOM 69 CB ARG A 7 -4.419 -2.891 -3.894 1.00 0.00 C ATOM 70 CG ARG A 7 -5.571 -3.585 -3.164 1.00 0.00 C ATOM 71 CD ARG A 7 -6.903 -3.148 -3.782 1.00 0.00 C ATOM 72 NE ARG A 7 -7.581 -4.413 -4.185 1.00 0.00 N ATOM 73 CZ ARG A 7 -7.273 -4.999 -5.312 1.00 0.00 C ATOM 74 NH1 ARG A 7 -6.354 -4.493 -6.090 1.00 0.00 N ATOM 75 NH2 ARG A 7 -7.884 -6.098 -5.662 1.00 0.00 N ATOM 0 H ARG A 7 -3.783 -1.906 -1.469 1.00 0.00 H new ATOM 0 HA ARG A 7 -2.686 -4.078 -3.269 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -4.633 -1.827 -4.000 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -4.318 -3.298 -4.900 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -5.462 -4.667 -3.236 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -5.549 -3.332 -2.104 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -7.505 -2.590 -3.065 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -6.743 -2.496 -4.641 1.00 0.00 H new ATOM 0 HE ARG A 7 -8.290 -4.824 -3.577 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -5.872 -3.636 -5.819 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -6.118 -4.955 -6.968 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -8.601 -6.498 -5.056 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -7.645 -6.557 -6.541 1.00 0.00 H new ATOM 89 N CYS A 8 -1.794 -1.072 -2.788 1.00 0.00 N ATOM 90 CA CYS A 8 -0.792 -0.048 -3.203 1.00 0.00 C ATOM 91 C CYS A 8 0.105 0.343 -2.024 1.00 0.00 C ATOM 92 O CYS A 8 0.903 1.254 -2.120 1.00 0.00 O ATOM 93 CB CYS A 8 -1.626 1.149 -3.658 1.00 0.00 C ATOM 94 SG CYS A 8 -1.054 1.708 -5.281 1.00 0.00 S ATOM 0 H CYS A 8 -2.217 -0.922 -1.872 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.131 -0.416 -3.988 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.679 0.873 -3.708 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.543 1.959 -2.933 1.00 0.00 H new ATOM 0 HG CYS A 8 -1.767 2.725 -5.666 1.00 0.00 H new ATOM 99 N ARG A 9 -0.017 -0.332 -0.915 1.00 0.00 N ATOM 100 CA ARG A 9 0.834 0.017 0.258 1.00 0.00 C ATOM 101 C ARG A 9 2.029 -0.935 0.351 1.00 0.00 C ATOM 102 O ARG A 9 2.422 -1.348 1.424 1.00 0.00 O ATOM 103 CB ARG A 9 -0.078 -0.137 1.475 1.00 0.00 C ATOM 104 CG ARG A 9 -0.393 -1.616 1.704 1.00 0.00 C ATOM 105 CD ARG A 9 -1.370 -1.748 2.874 1.00 0.00 C ATOM 106 NE ARG A 9 -0.737 -2.728 3.799 1.00 0.00 N ATOM 107 CZ ARG A 9 -1.334 -3.057 4.913 1.00 0.00 C ATOM 108 NH1 ARG A 9 -2.493 -2.536 5.213 1.00 0.00 N ATOM 109 NH2 ARG A 9 -0.774 -3.910 5.726 1.00 0.00 N ATOM 0 H ARG A 9 -0.665 -1.106 -0.770 1.00 0.00 H new ATOM 0 HA ARG A 9 1.242 1.025 0.184 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.405 0.282 2.358 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -1.002 0.421 1.322 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -0.825 -2.052 0.803 1.00 0.00 H new ATOM 0 HG3 ARG A 9 0.523 -2.167 1.916 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -1.529 -0.788 3.365 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -2.345 -2.098 2.536 1.00 0.00 H new ATOM 0 HE ARG A 9 0.164 -3.143 3.562 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -2.933 -1.871 4.577 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -2.958 -2.794 6.083 1.00 0.00 H new ATOM 0 HH21 ARG A 9 0.130 -4.320 5.492 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -1.240 -4.167 6.596 1.00 0.00 H new ATOM 123 N TRP A 10 2.615 -1.280 -0.763 1.00 0.00 N ATOM 124 CA TRP A 10 3.789 -2.198 -0.733 1.00 0.00 C ATOM 125 C TRP A 10 5.055 -1.413 -0.384 1.00 0.00 C ATOM 126 O TRP A 10 5.679 -1.641 0.634 1.00 0.00 O ATOM 127 CB TRP A 10 3.882 -2.774 -2.146 1.00 0.00 C ATOM 128 CG TRP A 10 2.640 -3.548 -2.448 1.00 0.00 C ATOM 129 CD1 TRP A 10 1.531 -3.040 -3.031 1.00 0.00 C ATOM 130 CD2 TRP A 10 2.358 -4.955 -2.189 1.00 0.00 C ATOM 131 NE1 TRP A 10 0.587 -4.045 -3.149 1.00 0.00 N ATOM 132 CE2 TRP A 10 1.050 -5.243 -2.644 1.00 0.00 C ATOM 133 CE3 TRP A 10 3.104 -5.997 -1.610 1.00 0.00 C ATOM 134 CZ2 TRP A 10 0.501 -6.521 -2.529 1.00 0.00 C ATOM 135 CZ3 TRP A 10 2.555 -7.284 -1.492 1.00 0.00 C ATOM 136 CH2 TRP A 10 1.256 -7.545 -1.951 1.00 0.00 C ATOM 0 H TRP A 10 2.332 -0.966 -1.691 1.00 0.00 H new ATOM 0 HA TRP A 10 3.684 -2.984 0.015 1.00 0.00 H new ATOM 0 HB2 TRP A 10 4.008 -1.970 -2.871 1.00 0.00 H new ATOM 0 HB3 TRP A 10 4.756 -3.420 -2.231 1.00 0.00 H new ATOM 0 HD1 TRP A 10 1.403 -2.017 -3.352 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -0.338 -3.916 -3.559 1.00 0.00 H new ATOM 0 HE3 TRP A 10 4.106 -5.806 -1.254 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -0.500 -6.717 -2.884 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 3.136 -8.077 -1.045 1.00 0.00 H new ATOM 0 HH2 TRP A 10 0.839 -8.537 -1.858 1.00 0.00 H new ATOM 147 N ARG A 11 5.437 -0.483 -1.217 1.00 0.00 N ATOM 148 CA ARG A 11 6.659 0.322 -0.928 1.00 0.00 C ATOM 149 C ARG A 11 6.282 1.564 -0.118 1.00 0.00 C ATOM 150 O ARG A 11 6.883 2.612 -0.252 1.00 0.00 O ATOM 151 CB ARG A 11 7.215 0.724 -2.297 1.00 0.00 C ATOM 152 CG ARG A 11 7.134 -0.463 -3.261 1.00 0.00 C ATOM 153 CD ARG A 11 7.849 -1.672 -2.653 1.00 0.00 C ATOM 154 NE ARG A 11 6.970 -2.833 -2.962 1.00 0.00 N ATOM 155 CZ ARG A 11 7.091 -3.944 -2.290 1.00 0.00 C ATOM 156 NH1 ARG A 11 7.987 -4.046 -1.344 1.00 0.00 N ATOM 157 NH2 ARG A 11 6.316 -4.958 -2.563 1.00 0.00 N ATOM 0 H ARG A 11 4.956 -0.246 -2.085 1.00 0.00 H new ATOM 0 HA ARG A 11 7.392 -0.236 -0.345 1.00 0.00 H new ATOM 0 HB2 ARG A 11 6.650 1.567 -2.696 1.00 0.00 H new ATOM 0 HB3 ARG A 11 8.249 1.053 -2.197 1.00 0.00 H new ATOM 0 HG2 ARG A 11 6.092 -0.709 -3.463 1.00 0.00 H new ATOM 0 HG3 ARG A 11 7.591 -0.201 -4.215 1.00 0.00 H new ATOM 0 HD2 ARG A 11 8.841 -1.802 -3.085 1.00 0.00 H new ATOM 0 HD3 ARG A 11 7.982 -1.553 -1.578 1.00 0.00 H new ATOM 0 HE ARG A 11 6.271 -2.759 -3.701 1.00 0.00 H new ATOM 0 HH11 ARG A 11 8.594 -3.255 -1.129 1.00 0.00 H new ATOM 0 HH12 ARG A 11 8.079 -4.916 -0.820 1.00 0.00 H new ATOM 0 HH21 ARG A 11 5.617 -4.881 -3.301 1.00 0.00 H new ATOM 0 HH22 ARG A 11 6.410 -5.827 -2.038 1.00 0.00 H new ATOM 171 N CYS A 12 5.289 1.454 0.721 1.00 0.00 N ATOM 172 CA CYS A 12 4.867 2.626 1.539 1.00 0.00 C ATOM 173 C CYS A 12 5.526 2.572 2.920 1.00 0.00 C ATOM 174 O CYS A 12 4.894 2.256 3.908 1.00 0.00 O ATOM 175 CB CYS A 12 3.350 2.491 1.661 1.00 0.00 C ATOM 176 SG CYS A 12 2.561 4.020 1.102 1.00 0.00 S ATOM 0 H CYS A 12 4.751 0.602 0.876 1.00 0.00 H new ATOM 0 HA CYS A 12 5.158 3.575 1.088 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.000 1.649 1.064 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.075 2.284 2.695 1.00 0.00 H new