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 -1.353 4.142 -0.049 1.00 0.00 N ATOM 19 CA CYS A 3 -1.256 3.539 1.312 1.00 0.00 C ATOM 20 C CYS A 3 -2.634 3.508 1.976 1.00 0.00 C ATOM 21 O CYS A 3 -2.756 3.284 3.164 1.00 0.00 O ATOM 22 CB CYS A 3 -0.309 4.454 2.087 1.00 0.00 C ATOM 23 SG CYS A 3 0.844 3.445 3.049 1.00 0.00 S ATOM 0 HA CYS A 3 -0.894 2.511 1.282 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.239 5.096 1.398 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.877 5.108 2.749 1.00 0.00 H new ATOM 28 N SER A 4 -3.671 3.729 1.219 1.00 0.00 N ATOM 29 CA SER A 4 -5.038 3.710 1.808 1.00 0.00 C ATOM 30 C SER A 4 -5.648 2.314 1.667 1.00 0.00 C ATOM 31 O SER A 4 -6.583 1.962 2.359 1.00 0.00 O ATOM 32 CB SER A 4 -5.831 4.730 0.994 1.00 0.00 C ATOM 33 OG SER A 4 -6.080 5.877 1.795 1.00 0.00 O ATOM 0 H SER A 4 -3.631 3.922 0.218 1.00 0.00 H new ATOM 0 HA SER A 4 -5.038 3.951 2.871 1.00 0.00 H new ATOM 0 HB2 SER A 4 -5.275 5.010 0.099 1.00 0.00 H new ATOM 0 HB3 SER A 4 -6.772 4.294 0.660 1.00 0.00 H new ATOM 0 HG SER A 4 -6.587 6.535 1.275 1.00 0.00 H new ATOM 39 N ASP A 5 -5.123 1.513 0.779 1.00 0.00 N ATOM 40 CA ASP A 5 -5.675 0.137 0.602 1.00 0.00 C ATOM 41 C ASP A 5 -4.560 -0.904 0.675 1.00 0.00 C ATOM 42 O ASP A 5 -3.392 -0.575 0.754 1.00 0.00 O ATOM 43 CB ASP A 5 -6.338 0.109 -0.782 1.00 0.00 C ATOM 44 CG ASP A 5 -5.641 1.087 -1.735 1.00 0.00 C ATOM 45 OD1 ASP A 5 -4.498 0.834 -2.081 1.00 0.00 O ATOM 46 OD2 ASP A 5 -6.263 2.069 -2.104 1.00 0.00 O ATOM 0 H ASP A 5 -4.339 1.750 0.171 1.00 0.00 H new ATOM 0 HA ASP A 5 -6.390 -0.100 1.390 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -6.294 -0.900 -1.192 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -7.392 0.370 -0.691 1.00 0.00 H new ATOM 51 N PRO A 6 -4.977 -2.137 0.655 1.00 0.00 N ATOM 52 CA PRO A 6 -4.045 -3.275 0.730 1.00 0.00 C ATOM 53 C PRO A 6 -3.588 -3.689 -0.674 1.00 0.00 C ATOM 54 O PRO A 6 -3.294 -4.841 -0.926 1.00 0.00 O ATOM 55 CB PRO A 6 -4.897 -4.365 1.374 1.00 0.00 C ATOM 56 CG PRO A 6 -6.326 -4.010 1.056 1.00 0.00 C ATOM 57 CD PRO A 6 -6.363 -2.585 0.565 1.00 0.00 C ATOM 0 HA PRO A 6 -3.133 -3.059 1.286 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -4.641 -5.347 0.977 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -4.734 -4.404 2.451 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -6.724 -4.683 0.297 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -6.951 -4.123 1.942 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -6.734 -2.526 -0.458 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.021 -1.970 1.179 1.00 0.00 H new ATOM 65 N ARG A 7 -3.527 -2.760 -1.588 1.00 0.00 N ATOM 66 CA ARG A 7 -3.088 -3.102 -2.973 1.00 0.00 C ATOM 67 C ARG A 7 -1.891 -2.233 -3.379 1.00 0.00 C ATOM 68 O ARG A 7 -1.090 -2.610 -4.211 1.00 0.00 O ATOM 69 CB ARG A 7 -4.297 -2.801 -3.863 1.00 0.00 C ATOM 70 CG ARG A 7 -5.567 -3.342 -3.202 1.00 0.00 C ATOM 71 CD ARG A 7 -6.716 -3.321 -4.213 1.00 0.00 C ATOM 72 NE ARG A 7 -6.819 -4.723 -4.705 1.00 0.00 N ATOM 73 CZ ARG A 7 -7.338 -5.648 -3.943 1.00 0.00 C ATOM 74 NH1 ARG A 7 -7.771 -5.349 -2.748 1.00 0.00 N ATOM 75 NH2 ARG A 7 -7.424 -6.875 -4.377 1.00 0.00 N ATOM 0 H ARG A 7 -3.762 -1.779 -1.437 1.00 0.00 H new ATOM 0 HA ARG A 7 -2.770 -4.141 -3.059 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -4.387 -1.726 -4.021 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -4.162 -3.257 -4.844 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -5.400 -4.359 -2.846 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -5.823 -2.738 -2.332 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -7.646 -2.996 -3.747 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -6.511 -2.630 -5.030 1.00 0.00 H new ATOM 0 HE ARG A 7 -6.484 -4.961 -5.638 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -7.705 -4.390 -2.407 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -8.176 -6.074 -2.156 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -7.086 -7.111 -5.310 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -7.829 -7.599 -3.783 1.00 0.00 H new ATOM 89 N CYS A 8 -1.767 -1.072 -2.795 1.00 0.00 N ATOM 90 CA CYS A 8 -0.625 -0.174 -3.140 1.00 0.00 C ATOM 91 C CYS A 8 0.175 0.152 -1.878 1.00 0.00 C ATOM 92 O CYS A 8 0.800 1.187 -1.771 1.00 0.00 O ATOM 93 CB CYS A 8 -1.280 1.084 -3.704 1.00 0.00 C ATOM 94 SG CYS A 8 -0.252 1.769 -5.025 1.00 0.00 S ATOM 0 H CYS A 8 -2.408 -0.705 -2.092 1.00 0.00 H new ATOM 0 HA CYS A 8 0.069 -0.625 -3.850 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.272 0.848 -4.088 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.412 1.822 -2.913 1.00 0.00 H new ATOM 0 HG CYS A 8 -0.815 2.839 -5.503 1.00 0.00 H new ATOM 99 N ARG A 9 0.148 -0.732 -0.922 1.00 0.00 N ATOM 100 CA ARG A 9 0.895 -0.498 0.352 1.00 0.00 C ATOM 101 C ARG A 9 2.234 -1.239 0.336 1.00 0.00 C ATOM 102 O ARG A 9 2.705 -1.705 1.354 1.00 0.00 O ATOM 103 CB ARG A 9 -0.005 -1.069 1.451 1.00 0.00 C ATOM 104 CG ARG A 9 -0.441 -2.482 1.062 1.00 0.00 C ATOM 105 CD ARG A 9 -0.189 -3.447 2.222 1.00 0.00 C ATOM 106 NE ARG A 9 0.863 -4.370 1.711 1.00 0.00 N ATOM 107 CZ ARG A 9 0.886 -5.627 2.076 1.00 0.00 C ATOM 108 NH1 ARG A 9 0.025 -6.089 2.944 1.00 0.00 N ATOM 109 NH2 ARG A 9 1.791 -6.425 1.578 1.00 0.00 N ATOM 0 H ARG A 9 -0.362 -1.614 -0.965 1.00 0.00 H new ATOM 0 HA ARG A 9 1.117 0.559 0.503 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.529 -1.089 2.401 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.878 -0.432 1.590 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -1.499 -2.485 0.799 1.00 0.00 H new ATOM 0 HG3 ARG A 9 0.108 -2.810 0.179 1.00 0.00 H new ATOM 0 HD2 ARG A 9 0.145 -2.918 3.114 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -1.095 -3.988 2.493 1.00 0.00 H new ATOM 0 HE ARG A 9 1.574 -4.018 1.069 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -0.677 -5.468 3.346 1.00 0.00 H new ATOM 0 HH12 ARG A 9 0.055 -7.071 3.219 1.00 0.00 H new ATOM 0 HH21 ARG A 9 2.474 -6.068 0.910 1.00 0.00 H new ATOM 0 HH22 ARG A 9 1.816 -7.406 1.857 1.00 0.00 H new ATOM 123 N TRP A 10 2.852 -1.358 -0.808 1.00 0.00 N ATOM 124 CA TRP A 10 4.159 -2.078 -0.871 1.00 0.00 C ATOM 125 C TRP A 10 5.324 -1.108 -0.652 1.00 0.00 C ATOM 126 O TRP A 10 6.091 -1.246 0.280 1.00 0.00 O ATOM 127 CB TRP A 10 4.226 -2.675 -2.276 1.00 0.00 C ATOM 128 CG TRP A 10 3.116 -3.657 -2.455 1.00 0.00 C ATOM 129 CD1 TRP A 10 1.799 -3.352 -2.449 1.00 0.00 C ATOM 130 CD2 TRP A 10 3.204 -5.095 -2.671 1.00 0.00 C ATOM 131 NE1 TRP A 10 1.071 -4.514 -2.644 1.00 0.00 N ATOM 132 CE2 TRP A 10 1.894 -5.614 -2.787 1.00 0.00 C ATOM 133 CE3 TRP A 10 4.285 -5.990 -2.775 1.00 0.00 C ATOM 134 CZ2 TRP A 10 1.662 -6.974 -2.999 1.00 0.00 C ATOM 135 CZ3 TRP A 10 4.056 -7.360 -2.987 1.00 0.00 C ATOM 136 CH2 TRP A 10 2.747 -7.850 -3.100 1.00 0.00 C ATOM 0 H TRP A 10 2.512 -0.991 -1.697 1.00 0.00 H new ATOM 0 HA TRP A 10 4.233 -2.842 -0.097 1.00 0.00 H new ATOM 0 HB2 TRP A 10 4.150 -1.884 -3.022 1.00 0.00 H new ATOM 0 HB3 TRP A 10 5.187 -3.165 -2.428 1.00 0.00 H new ATOM 0 HD1 TRP A 10 1.383 -2.365 -2.314 1.00 0.00 H new ATOM 0 HE1 TRP A 10 0.052 -4.553 -2.678 1.00 0.00 H new ATOM 0 HE3 TRP A 10 5.297 -5.622 -2.691 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 0.652 -7.347 -3.084 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 4.892 -8.039 -3.063 1.00 0.00 H new ATOM 0 HH2 TRP A 10 2.577 -8.904 -3.265 1.00 0.00 H new ATOM 147 N ARG A 11 5.471 -0.134 -1.511 1.00 0.00 N ATOM 148 CA ARG A 11 6.596 0.835 -1.354 1.00 0.00 C ATOM 149 C ARG A 11 6.185 1.993 -0.440 1.00 0.00 C ATOM 150 O ARG A 11 6.662 3.102 -0.577 1.00 0.00 O ATOM 151 CB ARG A 11 6.886 1.345 -2.768 1.00 0.00 C ATOM 152 CG ARG A 11 6.871 0.176 -3.758 1.00 0.00 C ATOM 153 CD ARG A 11 7.856 -0.901 -3.300 1.00 0.00 C ATOM 154 NE ARG A 11 7.326 -2.167 -3.882 1.00 0.00 N ATOM 155 CZ ARG A 11 7.692 -2.561 -5.077 1.00 0.00 C ATOM 156 NH1 ARG A 11 8.498 -1.830 -5.801 1.00 0.00 N ATOM 157 NH2 ARG A 11 7.234 -3.686 -5.555 1.00 0.00 N ATOM 0 H ARG A 11 4.863 0.033 -2.313 1.00 0.00 H new ATOM 0 HA ARG A 11 7.472 0.372 -0.900 1.00 0.00 H new ATOM 0 HB2 ARG A 11 6.141 2.086 -3.056 1.00 0.00 H new ATOM 0 HB3 ARG A 11 7.856 1.841 -2.793 1.00 0.00 H new ATOM 0 HG2 ARG A 11 5.867 -0.242 -3.827 1.00 0.00 H new ATOM 0 HG3 ARG A 11 7.139 0.527 -4.754 1.00 0.00 H new ATOM 0 HD2 ARG A 11 8.865 -0.693 -3.656 1.00 0.00 H new ATOM 0 HD3 ARG A 11 7.907 -0.955 -2.213 1.00 0.00 H new ATOM 0 HE ARG A 11 6.671 -2.733 -3.344 1.00 0.00 H new ATOM 0 HH11 ARG A 11 8.848 -0.944 -5.437 1.00 0.00 H new ATOM 0 HH12 ARG A 11 8.777 -2.146 -6.730 1.00 0.00 H new ATOM 0 HH21 ARG A 11 6.594 -4.254 -4.999 1.00 0.00 H new ATOM 0 HH22 ARG A 11 7.516 -3.997 -6.485 1.00 0.00 H new ATOM 171 N CYS A 12 5.306 1.745 0.491 1.00 0.00 N ATOM 172 CA CYS A 12 4.871 2.835 1.413 1.00 0.00 C ATOM 173 C CYS A 12 5.593 2.711 2.757 1.00 0.00 C ATOM 174 O CYS A 12 5.308 3.429 3.695 1.00 0.00 O ATOM 175 CB CYS A 12 3.368 2.632 1.591 1.00 0.00 C ATOM 176 SG CYS A 12 2.668 4.066 2.444 1.00 0.00 S ATOM 0 H CYS A 12 4.870 0.837 0.654 1.00 0.00 H new ATOM 0 HA CYS A 12 5.103 3.824 1.018 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.889 2.502 0.620 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.177 1.725 2.164 1.00 0.00 H new