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= -0.0215 USER MOD Single : A 8 CYS SG : rot -159:sc= -4.39! USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 31 N SER A 4 2.789 2.742 0.813 1.00 0.00 N ATOM 32 CA SER A 4 4.188 2.486 0.500 1.00 0.00 C ATOM 33 C SER A 4 4.504 0.996 0.599 1.00 0.00 C ATOM 34 O SER A 4 5.266 0.459 -0.204 1.00 0.00 O ATOM 35 CB SER A 4 5.088 3.260 1.462 1.00 0.00 C ATOM 36 OG SER A 4 4.893 2.773 2.783 1.00 0.00 O ATOM 0 HA SER A 4 4.373 2.816 -0.522 1.00 0.00 H new ATOM 0 HB2 SER A 4 6.132 3.147 1.171 1.00 0.00 H new ATOM 0 HB3 SER A 4 4.858 4.324 1.417 1.00 0.00 H new ATOM 0 HG SER A 4 5.470 3.267 3.402 1.00 0.00 H new ATOM 42 N ASP A 5 3.911 0.335 1.590 1.00 0.00 N ATOM 43 CA ASP A 5 4.139 -1.094 1.786 1.00 0.00 C ATOM 44 C ASP A 5 3.257 -1.946 0.841 1.00 0.00 C ATOM 45 O ASP A 5 2.072 -1.663 0.673 1.00 0.00 O ATOM 46 CB ASP A 5 3.849 -1.473 3.239 1.00 0.00 C ATOM 47 CG ASP A 5 4.799 -0.726 4.171 1.00 0.00 C ATOM 48 OD1 ASP A 5 5.783 -0.198 3.682 1.00 0.00 O ATOM 49 OD2 ASP A 5 4.526 -0.694 5.360 1.00 0.00 O ATOM 0 H ASP A 5 3.275 0.761 2.264 1.00 0.00 H new ATOM 0 HA ASP A 5 5.183 -1.300 1.552 1.00 0.00 H new ATOM 0 HB2 ASP A 5 2.816 -1.230 3.488 1.00 0.00 H new ATOM 0 HB3 ASP A 5 3.965 -2.548 3.373 1.00 0.00 H new ATOM 54 N PRO A 6 3.815 -2.982 0.224 1.00 0.00 N ATOM 55 CA PRO A 6 3.070 -3.875 -0.711 1.00 0.00 C ATOM 56 C PRO A 6 2.059 -4.750 0.019 1.00 0.00 C ATOM 57 O PRO A 6 1.199 -5.374 -0.604 1.00 0.00 O ATOM 58 CB PRO A 6 4.166 -4.730 -1.368 1.00 0.00 C ATOM 59 CG PRO A 6 5.299 -4.731 -0.397 1.00 0.00 C ATOM 60 CD PRO A 6 5.221 -3.414 0.361 1.00 0.00 C ATOM 0 HA PRO A 6 2.485 -3.307 -1.435 1.00 0.00 H new ATOM 0 HB2 PRO A 6 3.812 -5.743 -1.561 1.00 0.00 H new ATOM 0 HB3 PRO A 6 4.470 -4.311 -2.327 1.00 0.00 H new ATOM 0 HG2 PRO A 6 5.223 -5.577 0.286 1.00 0.00 H new ATOM 0 HG3 PRO A 6 6.254 -4.824 -0.915 1.00 0.00 H new ATOM 0 HD2 PRO A 6 5.495 -3.544 1.408 1.00 0.00 H new ATOM 0 HD3 PRO A 6 5.904 -2.675 -0.058 1.00 0.00 H new ATOM 68 N ARG A 7 2.173 -4.795 1.342 1.00 0.00 N ATOM 69 CA ARG A 7 1.268 -5.601 2.148 1.00 0.00 C ATOM 70 C ARG A 7 -0.143 -5.015 2.122 1.00 0.00 C ATOM 71 O ARG A 7 -1.116 -5.710 2.414 1.00 0.00 O ATOM 72 CB ARG A 7 1.772 -5.661 3.594 1.00 0.00 C ATOM 73 CG ARG A 7 3.138 -6.358 3.637 1.00 0.00 C ATOM 74 CD ARG A 7 2.945 -7.875 3.742 1.00 0.00 C ATOM 75 NE ARG A 7 4.238 -8.547 3.814 1.00 0.00 N ATOM 76 CZ ARG A 7 4.319 -9.867 3.942 1.00 0.00 C ATOM 77 NH1 ARG A 7 3.231 -10.585 4.005 1.00 0.00 N ATOM 78 NH2 ARG A 7 5.486 -10.447 4.005 1.00 0.00 N ATOM 0 H ARG A 7 2.879 -4.286 1.875 1.00 0.00 H new ATOM 0 HA ARG A 7 1.237 -6.607 1.730 1.00 0.00 H new ATOM 0 HB2 ARG A 7 1.854 -4.654 4.003 1.00 0.00 H new ATOM 0 HB3 ARG A 7 1.058 -6.201 4.216 1.00 0.00 H new ATOM 0 HG2 ARG A 7 3.708 -6.116 2.740 1.00 0.00 H new ATOM 0 HG3 ARG A 7 3.714 -5.996 4.488 1.00 0.00 H new ATOM 0 HD2 ARG A 7 2.354 -8.113 4.627 1.00 0.00 H new ATOM 0 HD3 ARG A 7 2.387 -8.238 2.879 1.00 0.00 H new ATOM 0 HE ARG A 7 5.094 -7.994 3.765 1.00 0.00 H new ATOM 0 HH11 ARG A 7 2.318 -10.133 3.956 1.00 0.00 H new ATOM 0 HH12 ARG A 7 3.294 -11.598 4.103 1.00 0.00 H new ATOM 0 HH21 ARG A 7 6.337 -9.887 3.956 1.00 0.00 H new ATOM 0 HH22 ARG A 7 5.547 -11.460 4.103 1.00 0.00 H new ATOM 92 N CYS A 8 -0.246 -3.731 1.772 1.00 0.00 N ATOM 93 CA CYS A 8 -1.548 -3.065 1.720 1.00 0.00 C ATOM 94 C CYS A 8 -2.495 -3.821 0.788 1.00 0.00 C ATOM 95 O CYS A 8 -2.097 -4.250 -0.295 1.00 0.00 O ATOM 96 CB CYS A 8 -1.380 -1.624 1.230 1.00 0.00 C ATOM 97 SG CYS A 8 -2.854 -0.657 1.654 1.00 0.00 S ATOM 0 H CYS A 8 0.546 -3.138 1.523 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.974 -3.055 2.723 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.496 -1.176 1.685 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.224 -1.613 0.151 1.00 0.00 H new ATOM 0 HG CYS A 8 -2.925 0.387 0.882 1.00 0.00 H new ATOM 102 N ARG A 9 -3.740 -3.997 1.220 1.00 0.00 N ATOM 103 CA ARG A 9 -4.726 -4.718 0.421 1.00 0.00 C ATOM 104 C ARG A 9 -5.027 -3.964 -0.876 1.00 0.00 C ATOM 105 O ARG A 9 -5.676 -4.494 -1.778 1.00 0.00 O ATOM 106 CB ARG A 9 -6.018 -4.905 1.228 1.00 0.00 C ATOM 107 CG ARG A 9 -6.679 -3.544 1.467 1.00 0.00 C ATOM 108 CD ARG A 9 -7.885 -3.713 2.393 1.00 0.00 C ATOM 109 NE ARG A 9 -8.896 -4.551 1.759 1.00 0.00 N ATOM 110 CZ ARG A 9 -9.951 -4.988 2.440 1.00 0.00 C ATOM 111 NH1 ARG A 9 -10.094 -4.669 3.698 1.00 0.00 N ATOM 112 NH2 ARG A 9 -10.844 -5.736 1.851 1.00 0.00 N ATOM 0 H ARG A 9 -4.089 -3.652 2.114 1.00 0.00 H new ATOM 0 HA ARG A 9 -4.316 -5.695 0.166 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -6.702 -5.563 0.691 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -5.797 -5.385 2.181 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -5.962 -2.853 1.910 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -6.995 -3.110 0.518 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -7.569 -4.162 3.335 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -8.309 -2.737 2.631 1.00 0.00 H new ATOM 0 HE ARG A 9 -8.792 -4.806 0.777 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -9.396 -4.084 4.158 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -10.903 -5.004 4.220 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -10.732 -5.985 0.868 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -11.653 -6.071 2.374 1.00 0.00 H new ATOM 126 N TYR A 10 -4.552 -2.723 -0.961 1.00 0.00 N ATOM 127 CA TYR A 10 -4.780 -1.905 -2.152 1.00 0.00 C ATOM 128 C TYR A 10 -3.499 -1.179 -2.553 1.00 0.00 C ATOM 129 O TYR A 10 -2.604 -0.983 -1.732 1.00 0.00 O ATOM 130 CB TYR A 10 -5.885 -0.877 -1.883 1.00 0.00 C ATOM 131 CG TYR A 10 -5.423 0.097 -0.824 1.00 0.00 C ATOM 132 CD1 TYR A 10 -4.588 1.165 -1.175 1.00 0.00 C ATOM 133 CD2 TYR A 10 -5.830 -0.067 0.506 1.00 0.00 C ATOM 134 CE1 TYR A 10 -4.159 2.068 -0.196 1.00 0.00 C ATOM 135 CE2 TYR A 10 -5.400 0.838 1.484 1.00 0.00 C ATOM 136 CZ TYR A 10 -4.565 1.905 1.134 1.00 0.00 C ATOM 137 OH TYR A 10 -4.142 2.796 2.099 1.00 0.00 O ATOM 0 H TYR A 10 -4.012 -2.264 -0.227 1.00 0.00 H new ATOM 0 HA TYR A 10 -5.087 -2.562 -2.966 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -6.130 -0.343 -2.801 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -6.794 -1.382 -1.556 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -4.275 1.292 -2.201 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -6.474 -0.890 0.777 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -3.514 2.891 -0.466 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -5.713 0.712 2.510 1.00 0.00 H new ATOM 0 HH TYR A 10 -4.515 2.539 2.968 1.00 0.00 H new ATOM 147 N ARG A 11 -3.419 -0.785 -3.825 1.00 0.00 N ATOM 148 CA ARG A 11 -2.240 -0.085 -4.326 1.00 0.00 C ATOM 149 C ARG A 11 -2.413 1.424 -4.194 1.00 0.00 C ATOM 150 O ARG A 11 -3.518 1.946 -4.342 1.00 0.00 O ATOM 151 CB ARG A 11 -2.003 -0.445 -5.795 1.00 0.00 C ATOM 152 CG ARG A 11 -1.750 -1.948 -5.920 1.00 0.00 C ATOM 153 CD ARG A 11 -1.623 -2.324 -7.396 1.00 0.00 C ATOM 154 NE ARG A 11 -0.434 -1.706 -7.975 1.00 0.00 N ATOM 155 CZ ARG A 11 -0.189 -1.777 -9.278 1.00 0.00 C ATOM 156 NH1 ARG A 11 -1.018 -2.407 -10.066 1.00 0.00 N ATOM 157 NH2 ARG A 11 0.880 -1.215 -9.773 1.00 0.00 N ATOM 0 H ARG A 11 -4.150 -0.938 -4.520 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.380 -0.394 -3.732 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -2.868 -0.161 -6.394 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -1.150 0.111 -6.183 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -0.840 -2.220 -5.385 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -2.567 -2.504 -5.461 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -1.565 -3.408 -7.499 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -2.511 -2.000 -7.939 1.00 0.00 H new ATOM 0 HE ARG A 11 0.220 -1.211 -7.368 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -1.855 -2.845 -9.681 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -0.829 -2.461 -11.067 1.00 0.00 H new ATOM 0 HH21 ARG A 11 1.527 -0.721 -9.159 1.00 0.00 H new ATOM 0 HH22 ARG A 11 1.068 -1.270 -10.774 1.00 0.00 H new