USER MOD reduce.3.24.130724 H: found=0, std=0, add=68, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 68 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 -115:sc= 0.247 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 31 N SER A 4 2.363 2.383 0.729 1.00 0.00 N ATOM 32 CA SER A 4 3.818 2.368 0.668 1.00 0.00 C ATOM 33 C SER A 4 4.347 0.953 0.875 1.00 0.00 C ATOM 34 O SER A 4 5.484 0.650 0.512 1.00 0.00 O ATOM 35 CB SER A 4 4.396 3.293 1.740 1.00 0.00 C ATOM 36 OG SER A 4 4.308 2.658 3.008 1.00 0.00 O ATOM 0 HA SER A 4 4.125 2.719 -0.317 1.00 0.00 H new ATOM 0 HB2 SER A 4 5.435 3.529 1.511 1.00 0.00 H new ATOM 0 HB3 SER A 4 3.850 4.236 1.755 1.00 0.00 H new ATOM 0 HG SER A 4 4.679 3.249 3.696 1.00 0.00 H new ATOM 42 N ASP A 5 3.515 0.090 1.463 1.00 0.00 N ATOM 43 CA ASP A 5 3.919 -1.287 1.717 1.00 0.00 C ATOM 44 C ASP A 5 3.272 -2.263 0.704 1.00 0.00 C ATOM 45 O ASP A 5 2.120 -2.075 0.309 1.00 0.00 O ATOM 46 CB ASP A 5 3.516 -1.684 3.137 1.00 0.00 C ATOM 47 CG ASP A 5 4.230 -0.796 4.150 1.00 0.00 C ATOM 48 OD1 ASP A 5 5.169 -0.123 3.761 1.00 0.00 O ATOM 49 OD2 ASP A 5 3.827 -0.803 5.301 1.00 0.00 O ATOM 0 H ASP A 5 2.569 0.320 1.768 1.00 0.00 H new ATOM 0 HA ASP A 5 5.001 -1.349 1.604 1.00 0.00 H new ATOM 0 HB2 ASP A 5 2.437 -1.591 3.257 1.00 0.00 H new ATOM 0 HB3 ASP A 5 3.768 -2.729 3.316 1.00 0.00 H new ATOM 54 N PRO A 6 3.988 -3.299 0.285 1.00 0.00 N ATOM 55 CA PRO A 6 3.464 -4.310 -0.689 1.00 0.00 C ATOM 56 C PRO A 6 2.384 -5.194 -0.074 1.00 0.00 C ATOM 57 O PRO A 6 1.552 -5.762 -0.782 1.00 0.00 O ATOM 58 CB PRO A 6 4.701 -5.133 -1.058 1.00 0.00 C ATOM 59 CG PRO A 6 5.643 -4.986 0.087 1.00 0.00 C ATOM 60 CD PRO A 6 5.367 -3.621 0.701 1.00 0.00 C ATOM 0 HA PRO A 6 2.987 -3.841 -1.550 1.00 0.00 H new ATOM 0 HB2 PRO A 6 4.441 -6.179 -1.218 1.00 0.00 H new ATOM 0 HB3 PRO A 6 5.150 -4.771 -1.983 1.00 0.00 H new ATOM 0 HG2 PRO A 6 5.490 -5.779 0.819 1.00 0.00 H new ATOM 0 HG3 PRO A 6 6.677 -5.058 -0.250 1.00 0.00 H new ATOM 0 HD2 PRO A 6 5.457 -3.649 1.787 1.00 0.00 H new ATOM 0 HD3 PRO A 6 6.074 -2.874 0.341 1.00 0.00 H new ATOM 68 N ARG A 7 2.406 -5.307 1.248 1.00 0.00 N ATOM 69 CA ARG A 7 1.429 -6.128 1.953 1.00 0.00 C ATOM 70 C ARG A 7 0.088 -5.403 2.058 1.00 0.00 C ATOM 71 O ARG A 7 -0.911 -5.988 2.479 1.00 0.00 O ATOM 72 CB ARG A 7 1.942 -6.463 3.355 1.00 0.00 C ATOM 73 CG ARG A 7 3.188 -7.342 3.246 1.00 0.00 C ATOM 74 CD ARG A 7 3.823 -7.505 4.628 1.00 0.00 C ATOM 75 NE ARG A 7 4.337 -6.225 5.101 1.00 0.00 N ATOM 76 CZ ARG A 7 4.874 -6.105 6.311 1.00 0.00 C ATOM 77 NH1 ARG A 7 4.947 -7.143 7.099 1.00 0.00 N ATOM 78 NH2 ARG A 7 5.330 -4.950 6.711 1.00 0.00 N ATOM 0 H ARG A 7 3.085 -4.843 1.851 1.00 0.00 H new ATOM 0 HA ARG A 7 1.285 -7.049 1.389 1.00 0.00 H new ATOM 0 HB2 ARG A 7 2.177 -5.547 3.896 1.00 0.00 H new ATOM 0 HB3 ARG A 7 1.168 -6.979 3.923 1.00 0.00 H new ATOM 0 HG2 ARG A 7 2.923 -8.318 2.839 1.00 0.00 H new ATOM 0 HG3 ARG A 7 3.903 -6.893 2.557 1.00 0.00 H new ATOM 0 HD2 ARG A 7 3.086 -7.891 5.332 1.00 0.00 H new ATOM 0 HD3 ARG A 7 4.631 -8.235 4.581 1.00 0.00 H new ATOM 0 HE ARG A 7 4.284 -5.408 4.493 1.00 0.00 H new ATOM 0 HH11 ARG A 7 4.592 -8.047 6.786 1.00 0.00 H new ATOM 0 HH12 ARG A 7 5.359 -7.051 8.027 1.00 0.00 H new ATOM 0 HH21 ARG A 7 5.274 -4.139 6.095 1.00 0.00 H new ATOM 0 HH22 ARG A 7 5.742 -4.858 7.640 1.00 0.00 H new ATOM 92 N CYS A 8 0.075 -4.126 1.681 1.00 0.00 N ATOM 93 CA CYS A 8 -1.148 -3.333 1.747 1.00 0.00 C ATOM 94 C CYS A 8 -2.230 -3.943 0.874 1.00 0.00 C ATOM 95 O CYS A 8 -1.963 -4.439 -0.220 1.00 0.00 O ATOM 96 CB CYS A 8 -0.869 -1.914 1.267 1.00 0.00 C ATOM 97 SG CYS A 8 -2.191 -0.813 1.835 1.00 0.00 S ATOM 0 H CYS A 8 0.890 -3.623 1.330 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.490 -3.317 2.782 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.093 -1.572 1.649 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.806 -1.893 0.179 1.00 0.00 H new ATOM 0 HG CYS A 8 -2.846 -0.356 0.809 1.00 0.00 H new ATOM 102 N ARG A 9 -3.460 -3.912 1.376 1.00 0.00 N ATOM 103 CA ARG A 9 -4.589 -4.476 0.648 1.00 0.00 C ATOM 104 C ARG A 9 -4.773 -3.760 -0.686 1.00 0.00 C ATOM 105 O ARG A 9 -5.111 -4.387 -1.691 1.00 0.00 O ATOM 106 CB ARG A 9 -5.867 -4.349 1.485 1.00 0.00 C ATOM 107 CG ARG A 9 -5.795 -5.296 2.689 1.00 0.00 C ATOM 108 CD ARG A 9 -6.343 -6.674 2.301 1.00 0.00 C ATOM 109 NE ARG A 9 -6.281 -7.585 3.439 1.00 0.00 N ATOM 110 CZ ARG A 9 -6.767 -8.819 3.359 1.00 0.00 C ATOM 111 NH1 ARG A 9 -7.312 -9.234 2.247 1.00 0.00 N ATOM 112 NH2 ARG A 9 -6.699 -9.615 4.390 1.00 0.00 N ATOM 0 H ARG A 9 -3.699 -3.504 2.280 1.00 0.00 H new ATOM 0 HA ARG A 9 -4.388 -5.530 0.456 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -5.989 -3.321 1.826 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -6.738 -4.588 0.874 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -4.764 -5.388 3.030 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -6.370 -4.887 3.520 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -7.373 -6.579 1.959 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -5.767 -7.081 1.470 1.00 0.00 H new ATOM 0 HE ARG A 9 -5.857 -7.269 4.311 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -7.364 -8.611 1.441 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -7.685 -10.181 2.184 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -6.273 -9.290 5.258 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -7.072 -10.562 4.328 1.00 0.00 H new ATOM 126 N TYR A 10 -4.546 -2.447 -0.687 1.00 0.00 N ATOM 127 CA TYR A 10 -4.690 -1.652 -1.903 1.00 0.00 C ATOM 128 C TYR A 10 -3.407 -0.877 -2.191 1.00 0.00 C ATOM 129 O TYR A 10 -2.608 -0.626 -1.289 1.00 0.00 O ATOM 130 CB TYR A 10 -5.858 -0.679 -1.753 1.00 0.00 C ATOM 131 CG TYR A 10 -5.596 0.243 -0.588 1.00 0.00 C ATOM 132 CD1 TYR A 10 -5.987 -0.132 0.703 1.00 0.00 C ATOM 133 CD2 TYR A 10 -4.965 1.475 -0.797 1.00 0.00 C ATOM 134 CE1 TYR A 10 -5.747 0.724 1.785 1.00 0.00 C ATOM 135 CE2 TYR A 10 -4.724 2.331 0.285 1.00 0.00 C ATOM 136 CZ TYR A 10 -5.116 1.956 1.575 1.00 0.00 C ATOM 137 OH TYR A 10 -4.880 2.800 2.641 1.00 0.00 O ATOM 0 H TYR A 10 -4.263 -1.915 0.136 1.00 0.00 H new ATOM 0 HA TYR A 10 -4.886 -2.326 -2.737 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -5.983 -0.100 -2.668 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -6.786 -1.229 -1.594 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -6.474 -1.082 0.865 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -4.664 1.765 -1.793 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -6.048 0.434 2.781 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -4.236 3.281 0.124 1.00 0.00 H new ATOM 0 HH TYR A 10 -4.433 3.612 2.323 1.00 0.00 H new ATOM 147 N ARG A 11 -3.214 -0.507 -3.456 1.00 0.00 N ATOM 148 CA ARG A 11 -2.019 0.233 -3.858 1.00 0.00 C ATOM 149 C ARG A 11 -2.343 1.703 -4.126 1.00 0.00 C ATOM 150 O ARG A 11 -3.456 2.041 -4.528 1.00 0.00 O ATOM 151 CB ARG A 11 -1.424 -0.392 -5.121 1.00 0.00 C ATOM 152 CG ARG A 11 -1.003 -1.833 -4.831 1.00 0.00 C ATOM 153 CD ARG A 11 -0.418 -2.453 -6.100 1.00 0.00 C ATOM 154 NE ARG A 11 0.837 -1.779 -6.456 1.00 0.00 N ATOM 155 CZ ARG A 11 0.882 -0.840 -7.396 1.00 0.00 C ATOM 156 NH1 ARG A 11 -0.209 -0.491 -8.023 1.00 0.00 N ATOM 157 NH2 ARG A 11 2.015 -0.265 -7.691 1.00 0.00 N ATOM 0 H ARG A 11 -3.865 -0.706 -4.216 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.299 0.181 -3.041 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -2.156 -0.372 -5.928 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -0.564 0.188 -5.456 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -0.265 -1.854 -4.029 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -1.861 -2.413 -4.491 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -0.238 -3.517 -5.945 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -1.132 -2.367 -6.919 1.00 0.00 H new ATOM 0 HE ARG A 11 1.696 -2.038 -5.970 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -1.096 -0.939 -7.792 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -0.174 0.229 -8.744 1.00 0.00 H new ATOM 0 HH21 ARG A 11 2.867 -0.536 -7.200 1.00 0.00 H new ATOM 0 HH22 ARG A 11 2.049 0.455 -8.412 1.00 0.00 H new