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 2.179 4.821 3.403 1.00 0.00 N ATOM 11 CA CYS A 2 1.996 3.555 2.734 1.00 0.00 C ATOM 12 C CYS A 2 1.912 3.725 1.215 1.00 0.00 C ATOM 13 O CYS A 2 2.263 2.799 0.498 1.00 0.00 O ATOM 14 CB CYS A 2 0.730 2.910 3.296 1.00 0.00 C ATOM 15 SG CYS A 2 1.049 1.603 4.507 1.00 0.00 S ATOM 0 HA CYS A 2 2.856 2.911 2.917 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.117 3.682 3.762 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.149 2.495 2.472 1.00 0.00 H new ATOM 20 N CYS A 3 1.527 4.900 0.703 1.00 0.00 N ATOM 21 CA CYS A 3 1.568 5.173 -0.730 1.00 0.00 C ATOM 22 C CYS A 3 2.981 5.028 -1.317 1.00 0.00 C ATOM 23 O CYS A 3 3.114 4.780 -2.516 1.00 0.00 O ATOM 24 CB CYS A 3 1.067 6.594 -0.992 1.00 0.00 C ATOM 25 SG CYS A 3 -0.668 6.916 -0.609 1.00 0.00 S ATOM 0 H CYS A 3 1.183 5.677 1.267 1.00 0.00 H new ATOM 0 HA CYS A 3 0.928 4.437 -1.217 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.679 7.285 -0.412 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.234 6.827 -2.044 1.00 0.00 H new ATOM 0 HG CYS A 3 -0.949 8.156 -0.878 1.00 0.00 H new ATOM 30 N SER A 4 4.040 5.234 -0.526 1.00 0.00 N ATOM 31 CA SER A 4 5.414 5.050 -0.985 1.00 0.00 C ATOM 32 C SER A 4 5.718 3.559 -1.145 1.00 0.00 C ATOM 33 O SER A 4 6.200 3.126 -2.198 1.00 0.00 O ATOM 34 CB SER A 4 6.381 5.699 0.012 1.00 0.00 C ATOM 35 OG SER A 4 6.115 7.089 0.141 1.00 0.00 O ATOM 0 H SER A 4 3.965 5.532 0.447 1.00 0.00 H new ATOM 0 HA SER A 4 5.540 5.530 -1.956 1.00 0.00 H new ATOM 0 HB2 SER A 4 6.288 5.215 0.984 1.00 0.00 H new ATOM 0 HB3 SER A 4 7.408 5.550 -0.321 1.00 0.00 H new ATOM 0 HG SER A 4 6.742 7.484 0.783 1.00 0.00 H new ATOM 41 N ASP A 5 5.442 2.798 -0.086 1.00 0.00 N ATOM 42 CA ASP A 5 5.776 1.391 0.081 1.00 0.00 C ATOM 43 C ASP A 5 4.935 0.577 -0.908 1.00 0.00 C ATOM 44 O ASP A 5 3.713 0.594 -0.808 1.00 0.00 O ATOM 45 CB ASP A 5 5.452 1.007 1.530 1.00 0.00 C ATOM 46 CG ASP A 5 5.681 -0.471 1.820 1.00 0.00 C ATOM 47 OD1 ASP A 5 4.762 -1.300 1.667 1.00 0.00 O ATOM 48 OD2 ASP A 5 6.787 -0.801 2.300 1.00 0.00 O ATOM 0 H ASP A 5 4.950 3.174 0.725 1.00 0.00 H new ATOM 0 HA ASP A 5 6.830 1.194 -0.116 1.00 0.00 H new ATOM 0 HB2 ASP A 5 6.067 1.603 2.204 1.00 0.00 H new ATOM 0 HB3 ASP A 5 4.412 1.256 1.742 1.00 0.00 H new ATOM 53 N PRO A 6 5.513 -0.133 -1.891 1.00 0.00 N ATOM 54 CA PRO A 6 4.721 -0.749 -2.954 1.00 0.00 C ATOM 55 C PRO A 6 3.826 -1.863 -2.404 1.00 0.00 C ATOM 56 O PRO A 6 2.718 -2.105 -2.891 1.00 0.00 O ATOM 57 CB PRO A 6 5.745 -1.253 -3.971 1.00 0.00 C ATOM 58 CG PRO A 6 6.994 -1.516 -3.132 1.00 0.00 C ATOM 59 CD PRO A 6 6.920 -0.451 -2.034 1.00 0.00 C ATOM 0 HA PRO A 6 4.029 -0.047 -3.419 1.00 0.00 H new ATOM 0 HB2 PRO A 6 5.401 -2.159 -4.470 1.00 0.00 H new ATOM 0 HB3 PRO A 6 5.934 -0.513 -4.749 1.00 0.00 H new ATOM 0 HG2 PRO A 6 6.992 -2.523 -2.715 1.00 0.00 H new ATOM 0 HG3 PRO A 6 7.903 -1.418 -3.725 1.00 0.00 H new ATOM 0 HD2 PRO A 6 7.334 -0.825 -1.098 1.00 0.00 H new ATOM 0 HD3 PRO A 6 7.496 0.433 -2.307 1.00 0.00 H new ATOM 67 N ARG A 7 4.267 -2.485 -1.312 1.00 0.00 N ATOM 68 CA ARG A 7 3.537 -3.504 -0.581 1.00 0.00 C ATOM 69 C ARG A 7 2.383 -2.918 0.239 1.00 0.00 C ATOM 70 O ARG A 7 1.601 -3.674 0.814 1.00 0.00 O ATOM 71 CB ARG A 7 4.546 -4.304 0.239 1.00 0.00 C ATOM 72 CG ARG A 7 4.157 -5.760 0.529 1.00 0.00 C ATOM 73 CD ARG A 7 3.774 -6.007 1.987 1.00 0.00 C ATOM 74 NE ARG A 7 4.904 -5.771 2.902 1.00 0.00 N ATOM 75 CZ ARG A 7 4.948 -6.147 4.182 1.00 0.00 C ATOM 76 NH1 ARG A 7 3.934 -6.823 4.709 1.00 0.00 N ATOM 77 NH2 ARG A 7 6.000 -5.849 4.935 1.00 0.00 N ATOM 0 H ARG A 7 5.178 -2.281 -0.901 1.00 0.00 H new ATOM 0 HA ARG A 7 3.038 -4.185 -1.271 1.00 0.00 H new ATOM 0 HB2 ARG A 7 5.500 -4.299 -0.287 1.00 0.00 H new ATOM 0 HB3 ARG A 7 4.703 -3.792 1.189 1.00 0.00 H new ATOM 0 HG2 ARG A 7 3.320 -6.039 -0.111 1.00 0.00 H new ATOM 0 HG3 ARG A 7 4.991 -6.411 0.265 1.00 0.00 H new ATOM 0 HD2 ARG A 7 2.945 -5.354 2.259 1.00 0.00 H new ATOM 0 HD3 ARG A 7 3.423 -7.033 2.101 1.00 0.00 H new ATOM 0 HE ARG A 7 5.717 -5.282 2.528 1.00 0.00 H new ATOM 0 HH11 ARG A 7 3.123 -7.054 4.136 1.00 0.00 H new ATOM 0 HH12 ARG A 7 3.966 -7.111 5.687 1.00 0.00 H new ATOM 0 HH21 ARG A 7 6.782 -5.329 4.536 1.00 0.00 H new ATOM 0 HH22 ARG A 7 6.026 -6.140 5.912 1.00 0.00 H new ATOM 91 N CYS A 8 2.233 -1.594 0.261 1.00 0.00 N ATOM 92 CA CYS A 8 1.185 -0.828 0.928 1.00 0.00 C ATOM 93 C CYS A 8 0.510 0.235 0.077 1.00 0.00 C ATOM 94 O CYS A 8 -0.320 1.008 0.559 1.00 0.00 O ATOM 95 CB CYS A 8 1.720 -0.206 2.216 1.00 0.00 C ATOM 96 SG CYS A 8 0.496 -0.083 3.529 1.00 0.00 S ATOM 0 H CYS A 8 2.892 -0.985 -0.224 1.00 0.00 H new ATOM 0 HA CYS A 8 0.404 -1.556 1.145 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.562 -0.799 2.572 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.103 0.790 1.995 1.00 0.00 H new ATOM 101 N ALA A 9 0.826 0.224 -1.203 1.00 0.00 N ATOM 102 CA ALA A 9 0.318 1.189 -2.166 1.00 0.00 C ATOM 103 C ALA A 9 -1.146 0.914 -2.509 1.00 0.00 C ATOM 104 O ALA A 9 -1.807 1.776 -3.092 1.00 0.00 O ATOM 105 CB ALA A 9 1.202 1.183 -3.413 1.00 0.00 C ATOM 0 H ALA A 9 1.454 -0.467 -1.613 1.00 0.00 H new ATOM 0 HA ALA A 9 0.354 2.184 -1.722 1.00 0.00 H new ATOM 0 HB1 ALA A 9 0.820 1.906 -4.133 1.00 0.00 H new ATOM 0 HB2 ALA A 9 2.222 1.450 -3.137 1.00 0.00 H new ATOM 0 HB3 ALA A 9 1.195 0.189 -3.859 1.00 0.00 H new ATOM 111 N TRP A 10 -1.673 -0.262 -2.146 1.00 0.00 N ATOM 112 CA TRP A 10 -3.088 -0.527 -2.242 1.00 0.00 C ATOM 113 C TRP A 10 -3.849 0.504 -1.418 1.00 0.00 C ATOM 114 O TRP A 10 -3.371 0.957 -0.372 1.00 0.00 O ATOM 115 CB TRP A 10 -3.393 -1.957 -1.798 1.00 0.00 C ATOM 116 CG TRP A 10 -3.992 -2.160 -0.434 1.00 0.00 C ATOM 117 CD1 TRP A 10 -3.464 -1.751 0.744 1.00 0.00 C ATOM 118 CD2 TRP A 10 -5.308 -2.698 -0.106 1.00 0.00 C ATOM 119 NE1 TRP A 10 -4.390 -1.923 1.752 1.00 0.00 N ATOM 120 CE2 TRP A 10 -5.551 -2.490 1.283 1.00 0.00 C ATOM 121 CE3 TRP A 10 -6.346 -3.297 -0.853 1.00 0.00 C ATOM 122 CZ2 TRP A 10 -6.767 -2.830 1.894 1.00 0.00 C ATOM 123 CZ3 TRP A 10 -7.567 -3.650 -0.250 1.00 0.00 C ATOM 124 CH2 TRP A 10 -7.783 -3.411 1.117 1.00 0.00 C ATOM 0 H TRP A 10 -1.124 -1.041 -1.782 1.00 0.00 H new ATOM 0 HA TRP A 10 -3.413 -0.440 -3.279 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -4.071 -2.396 -2.529 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -2.464 -2.526 -1.843 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -2.469 -1.351 0.875 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -4.233 -1.662 2.725 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -6.200 -3.487 -1.906 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -6.920 -2.648 2.947 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -8.345 -4.108 -0.843 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -8.728 -3.673 1.570 1.00 0.00 H new