USER MOD reduce.3.24.130724 H: found=0, std=0, add=78, rem=0, adj=1 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 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 9 N CYS A 2 12.073 17.147 -2.680 1.00 0.00 N ATOM 10 CA CYS A 2 13.350 17.491 -1.998 1.00 0.00 C ATOM 11 C CYS A 2 13.624 16.638 -0.713 1.00 0.00 C ATOM 12 O CYS A 2 13.269 17.021 0.408 1.00 0.00 O ATOM 13 CB CYS A 2 13.266 19.009 -1.737 1.00 0.00 C ATOM 14 SG CYS A 2 14.814 19.617 -1.046 1.00 0.00 S ATOM 0 HA CYS A 2 14.212 17.247 -2.619 1.00 0.00 H new ATOM 0 HB2 CYS A 2 13.046 19.532 -2.668 1.00 0.00 H new ATOM 0 HB3 CYS A 2 12.446 19.221 -1.051 1.00 0.00 H new ATOM 19 N CYS A 3 14.280 15.480 -0.875 1.00 0.00 N ATOM 20 CA CYS A 3 14.751 14.640 0.261 1.00 0.00 C ATOM 21 C CYS A 3 16.230 14.959 0.681 1.00 0.00 C ATOM 22 O CYS A 3 17.120 15.028 -0.174 1.00 0.00 O ATOM 23 CB CYS A 3 14.583 13.172 -0.183 1.00 0.00 C ATOM 24 SG CYS A 3 15.832 12.739 -1.405 1.00 0.00 S ATOM 0 H CYS A 3 14.504 15.091 -1.791 1.00 0.00 H new ATOM 0 HA CYS A 3 14.162 14.850 1.154 1.00 0.00 H new ATOM 0 HB2 CYS A 3 14.666 12.512 0.681 1.00 0.00 H new ATOM 0 HB3 CYS A 3 13.588 13.024 -0.603 1.00 0.00 H new ATOM 29 N SER A 4 16.522 15.106 1.986 1.00 0.00 N ATOM 30 CA SER A 4 17.912 15.362 2.486 1.00 0.00 C ATOM 31 C SER A 4 18.818 14.084 2.549 1.00 0.00 C ATOM 32 O SER A 4 19.134 13.536 3.608 1.00 0.00 O ATOM 33 CB SER A 4 17.811 16.177 3.799 1.00 0.00 C ATOM 34 OG SER A 4 17.047 15.538 4.829 1.00 0.00 O ATOM 0 H SER A 4 15.822 15.054 2.726 1.00 0.00 H new ATOM 0 HA SER A 4 18.456 15.965 1.759 1.00 0.00 H new ATOM 0 HB2 SER A 4 18.817 16.368 4.173 1.00 0.00 H new ATOM 0 HB3 SER A 4 17.364 17.146 3.578 1.00 0.00 H new ATOM 0 HG SER A 4 17.029 16.109 5.625 1.00 0.00 H new ATOM 40 N ASP A 5 19.202 13.593 1.359 1.00 0.00 N ATOM 41 CA ASP A 5 19.818 12.254 1.160 1.00 0.00 C ATOM 42 C ASP A 5 20.469 12.209 -0.269 1.00 0.00 C ATOM 43 O ASP A 5 19.835 12.548 -1.274 1.00 0.00 O ATOM 44 CB ASP A 5 18.727 11.165 1.390 1.00 0.00 C ATOM 45 CG ASP A 5 19.078 9.733 1.002 1.00 0.00 C ATOM 46 OD1 ASP A 5 18.813 9.234 -0.087 1.00 0.00 O ATOM 47 OD2 ASP A 5 19.727 9.073 1.992 1.00 0.00 O ATOM 0 H ASP A 5 19.095 14.117 0.490 1.00 0.00 H new ATOM 0 HA ASP A 5 20.616 12.057 1.876 1.00 0.00 H new ATOM 0 HB2 ASP A 5 18.460 11.173 2.447 1.00 0.00 H new ATOM 0 HB3 ASP A 5 17.836 11.457 0.834 1.00 0.00 H new ATOM 53 N LYS A 6 21.717 11.719 -0.353 1.00 0.00 N ATOM 54 CA LYS A 6 22.457 11.558 -1.643 1.00 0.00 C ATOM 55 C LYS A 6 21.782 10.678 -2.761 1.00 0.00 C ATOM 56 O LYS A 6 21.797 11.046 -3.939 1.00 0.00 O ATOM 57 CB LYS A 6 23.889 11.083 -1.255 1.00 0.00 C ATOM 58 CG LYS A 6 24.940 10.957 -2.387 1.00 0.00 C ATOM 59 CD LYS A 6 25.345 12.261 -3.110 1.00 0.00 C ATOM 60 CE LYS A 6 26.161 13.230 -2.244 1.00 0.00 C ATOM 61 NZ LYS A 6 26.552 14.406 -3.043 1.00 0.00 N ATOM 0 H LYS A 6 22.252 11.420 0.463 1.00 0.00 H new ATOM 0 HA LYS A 6 22.462 12.521 -2.154 1.00 0.00 H new ATOM 0 HB2 LYS A 6 24.281 11.775 -0.510 1.00 0.00 H new ATOM 0 HB3 LYS A 6 23.800 10.110 -0.771 1.00 0.00 H new ATOM 0 HG2 LYS A 6 25.840 10.508 -1.967 1.00 0.00 H new ATOM 0 HG3 LYS A 6 24.555 10.261 -3.132 1.00 0.00 H new ATOM 0 HD2 LYS A 6 25.925 12.007 -3.997 1.00 0.00 H new ATOM 0 HD3 LYS A 6 24.444 12.768 -3.453 1.00 0.00 H new ATOM 0 HE2 LYS A 6 25.573 13.544 -1.381 1.00 0.00 H new ATOM 0 HE3 LYS A 6 27.049 12.729 -1.859 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 27.105 15.059 -2.452 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 27.129 14.100 -3.852 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 25.699 14.890 -3.389 1.00 0.00 H new ATOM 74 N ARG A 7 21.204 9.520 -2.406 1.00 0.00 N ATOM 75 CA ARG A 7 20.546 8.593 -3.372 1.00 0.00 C ATOM 76 C ARG A 7 19.189 9.085 -3.972 1.00 0.00 C ATOM 77 O ARG A 7 19.072 9.187 -5.197 1.00 0.00 O ATOM 78 CB ARG A 7 20.465 7.193 -2.703 1.00 0.00 C ATOM 79 CG ARG A 7 21.807 6.432 -2.773 1.00 0.00 C ATOM 80 CD ARG A 7 21.892 5.133 -1.955 1.00 0.00 C ATOM 81 NE ARG A 7 22.042 5.326 -0.483 1.00 0.00 N ATOM 82 CZ ARG A 7 23.132 5.793 0.128 1.00 0.00 C ATOM 83 NH1 ARG A 7 24.202 6.203 -0.478 1.00 0.00 N ATOM 84 NH2 ARG A 7 23.125 5.850 1.409 1.00 0.00 N ATOM 0 H ARG A 7 21.174 9.189 -1.442 1.00 0.00 H new ATOM 0 HA ARG A 7 21.165 8.548 -4.268 1.00 0.00 H new ATOM 0 HB2 ARG A 7 20.169 7.308 -1.660 1.00 0.00 H new ATOM 0 HB3 ARG A 7 19.689 6.603 -3.192 1.00 0.00 H new ATOM 0 HG2 ARG A 7 22.012 6.194 -3.817 1.00 0.00 H new ATOM 0 HG3 ARG A 7 22.599 7.101 -2.437 1.00 0.00 H new ATOM 0 HD2 ARG A 7 20.993 4.545 -2.140 1.00 0.00 H new ATOM 0 HD3 ARG A 7 22.736 4.547 -2.318 1.00 0.00 H new ATOM 0 HE ARG A 7 21.245 5.081 0.105 1.00 0.00 H new ATOM 0 HH11 ARG A 7 24.251 6.182 -1.497 1.00 0.00 H new ATOM 0 HH12 ARG A 7 24.995 6.547 0.064 1.00 0.00 H new ATOM 0 HH21 ARG A 7 22.303 5.543 1.929 1.00 0.00 H new ATOM 0 HH22 ARG A 7 23.942 6.202 1.908 1.00 0.00 H new ATOM 97 N CYS A 8 18.178 9.403 -3.148 1.00 0.00 N ATOM 98 CA CYS A 8 16.834 9.807 -3.637 1.00 0.00 C ATOM 99 C CYS A 8 16.734 11.115 -4.497 1.00 0.00 C ATOM 100 O CYS A 8 16.155 11.061 -5.584 1.00 0.00 O ATOM 101 CB CYS A 8 15.891 9.769 -2.418 1.00 0.00 C ATOM 102 SG CYS A 8 16.472 10.870 -1.121 1.00 0.00 S ATOM 0 H CYS A 8 18.259 9.390 -2.131 1.00 0.00 H new ATOM 0 HA CYS A 8 16.529 9.090 -4.399 1.00 0.00 H new ATOM 0 HB2 CYS A 8 14.885 10.058 -2.722 1.00 0.00 H new ATOM 0 HB3 CYS A 8 15.827 8.751 -2.034 1.00 0.00 H new ATOM 107 N ALA A 9 17.290 12.263 -4.066 1.00 0.00 N ATOM 108 CA ALA A 9 17.220 13.541 -4.828 1.00 0.00 C ATOM 109 C ALA A 9 18.512 14.399 -4.650 1.00 0.00 C ATOM 110 O ALA A 9 18.589 15.237 -3.747 1.00 0.00 O ATOM 111 CB ALA A 9 15.944 14.292 -4.388 1.00 0.00 C ATOM 0 H ALA A 9 17.799 12.339 -3.186 1.00 0.00 H new ATOM 0 HA ALA A 9 17.163 13.332 -5.896 1.00 0.00 H new ATOM 0 HB1 ALA A 9 15.870 15.233 -4.933 1.00 0.00 H new ATOM 0 HB2 ALA A 9 15.069 13.679 -4.602 1.00 0.00 H new ATOM 0 HB3 ALA A 9 15.992 14.495 -3.318 1.00 0.00 H new ATOM 117 N TRP A 10 19.518 14.203 -5.526 1.00 0.00 N ATOM 118 CA TRP A 10 20.796 14.985 -5.535 1.00 0.00 C ATOM 119 C TRP A 10 21.591 15.026 -4.181 1.00 0.00 C ATOM 120 O TRP A 10 22.319 14.079 -3.885 1.00 0.00 O ATOM 121 CB TRP A 10 20.719 16.276 -6.410 1.00 0.00 C ATOM 122 CG TRP A 10 19.663 17.350 -6.097 1.00 0.00 C ATOM 123 CD1 TRP A 10 18.342 17.352 -6.596 1.00 0.00 C ATOM 124 CD2 TRP A 10 19.793 18.541 -5.406 1.00 0.00 C ATOM 125 NE1 TRP A 10 17.641 18.512 -6.225 1.00 0.00 N ATOM 126 CE2 TRP A 10 18.560 19.237 -5.498 1.00 0.00 C ATOM 127 CE3 TRP A 10 20.888 19.118 -4.715 1.00 0.00 C ATOM 128 CZ2 TRP A 10 18.416 20.510 -4.910 1.00 0.00 C ATOM 129 CZ3 TRP A 10 20.718 20.373 -4.130 1.00 0.00 C ATOM 130 CH2 TRP A 10 19.506 21.065 -4.239 1.00 0.00 C ATOM 0 H TRP A 10 19.477 13.494 -6.258 1.00 0.00 H new ATOM 0 HA TRP A 10 21.515 14.385 -6.093 1.00 0.00 H new ATOM 0 HB2 TRP A 10 21.696 16.758 -6.365 1.00 0.00 H new ATOM 0 HB3 TRP A 10 20.566 15.961 -7.442 1.00 0.00 H new ATOM 0 HD1 TRP A 10 17.920 16.556 -7.192 1.00 0.00 H new ATOM 0 HE1 TRP A 10 16.676 18.760 -6.443 1.00 0.00 H new ATOM 0 HE3 TRP A 10 21.832 18.598 -4.643 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 17.480 21.045 -4.978 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 21.536 20.819 -3.583 1.00 0.00 H new ATOM 0 HH2 TRP A 10 19.413 22.046 -3.796 1.00 0.00 H new ATOM 141 N ARG A 11 21.421 16.063 -3.354 1.00 0.00 N ATOM 142 CA ARG A 11 21.447 15.923 -1.868 1.00 0.00 C ATOM 143 C ARG A 11 20.571 17.074 -1.249 1.00 0.00 C ATOM 144 O ARG A 11 21.092 18.047 -0.692 1.00 0.00 O ATOM 145 CB ARG A 11 22.907 15.890 -1.323 1.00 0.00 C ATOM 146 CG ARG A 11 23.027 15.378 0.136 1.00 0.00 C ATOM 147 CD ARG A 11 24.400 15.690 0.747 1.00 0.00 C ATOM 148 NE ARG A 11 24.529 15.054 2.090 1.00 0.00 N ATOM 149 CZ ARG A 11 25.406 15.426 3.025 1.00 0.00 C ATOM 150 NH1 ARG A 11 26.261 16.388 2.885 1.00 0.00 N ATOM 151 NH2 ARG A 11 25.434 14.774 4.130 1.00 0.00 N ATOM 0 H ARG A 11 21.262 17.018 -3.676 1.00 0.00 H new ATOM 0 HA ARG A 11 21.016 14.968 -1.568 1.00 0.00 H new ATOM 0 HB2 ARG A 11 23.511 15.254 -1.971 1.00 0.00 H new ATOM 0 HB3 ARG A 11 23.327 16.894 -1.380 1.00 0.00 H new ATOM 0 HG2 ARG A 11 22.247 15.835 0.745 1.00 0.00 H new ATOM 0 HG3 ARG A 11 22.858 14.301 0.157 1.00 0.00 H new ATOM 0 HD2 ARG A 11 25.189 15.327 0.088 1.00 0.00 H new ATOM 0 HD3 ARG A 11 24.529 16.769 0.835 1.00 0.00 H new ATOM 0 HE ARG A 11 23.902 14.280 2.310 1.00 0.00 H new ATOM 0 HH11 ARG A 11 26.294 16.918 2.014 1.00 0.00 H new ATOM 0 HH12 ARG A 11 26.902 16.616 3.645 1.00 0.00 H new ATOM 0 HH21 ARG A 11 24.796 13.992 4.277 1.00 0.00 H new ATOM 0 HH22 ARG A 11 26.095 15.038 4.861 1.00 0.00 H new ATOM 164 N CYS A 12 19.235 16.991 -1.369 1.00 0.00 N ATOM 165 CA CYS A 12 18.339 18.166 -1.188 1.00 0.00 C ATOM 166 C CYS A 12 17.855 18.413 0.283 1.00 0.00 C ATOM 167 O CYS A 12 16.718 18.172 0.686 1.00 0.00 O ATOM 168 CB CYS A 12 17.203 17.948 -2.211 1.00 0.00 C ATOM 169 SG CYS A 12 16.266 19.472 -2.415 1.00 0.00 S ATOM 0 H CYS A 12 18.743 16.125 -1.591 1.00 0.00 H new ATOM 0 HA CYS A 12 18.873 19.098 -1.374 1.00 0.00 H new ATOM 0 HB2 CYS A 12 17.619 17.635 -3.169 1.00 0.00 H new ATOM 0 HB3 CYS A 12 16.545 17.148 -1.872 1.00 0.00 H new