USER MOD reduce.3.24.130724 H: found=0, std=0, add=87, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 87 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 5 HIS :FLIP no HE2:sc= -0.261 F(o=-2.1,f=-0.26) USER MOD Single : A 10 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0595) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot -76:sc= 2.22 USER MOD ----------------------------------------------------------------- ATOM 10 N ARG A 2 -4.828 2.633 -1.650 1.00 0.00 N ATOM 11 CA ARG A 2 -3.854 1.600 -1.821 1.00 0.00 C ATOM 12 C ARG A 2 -2.661 2.421 -1.473 1.00 0.00 C ATOM 13 O ARG A 2 -2.758 3.651 -1.544 1.00 0.00 O ATOM 14 CB ARG A 2 -3.673 1.078 -3.270 1.00 0.00 C ATOM 15 CG ARG A 2 -4.880 0.282 -3.800 1.00 0.00 C ATOM 16 CD ARG A 2 -4.780 -0.079 -5.290 1.00 0.00 C ATOM 17 NE ARG A 2 -3.559 -0.914 -5.522 1.00 0.00 N ATOM 18 CZ ARG A 2 -3.229 -1.402 -6.757 1.00 0.00 C ATOM 19 NH1 ARG A 2 -4.036 -1.191 -7.837 1.00 0.00 N ATOM 20 NH2 ARG A 2 -2.070 -2.106 -6.909 1.00 0.00 N ATOM 0 HA ARG A 2 -4.083 0.694 -1.259 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -3.490 1.925 -3.931 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -2.787 0.445 -3.310 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -4.981 -0.635 -3.220 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -5.787 0.864 -3.637 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -5.671 -0.624 -5.603 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -4.733 0.828 -5.892 1.00 0.00 H new ATOM 0 HE ARG A 2 -2.951 -1.127 -4.731 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -4.902 -0.662 -7.731 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -3.774 -1.562 -8.750 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -1.460 -2.264 -6.107 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -1.814 -2.475 -7.825 1.00 0.00 H new ATOM 34 N CYS A 3 -1.543 1.781 -1.083 1.00 0.00 N ATOM 35 CA CYS A 3 -0.323 2.459 -0.738 1.00 0.00 C ATOM 36 C CYS A 3 0.718 1.827 -1.604 1.00 0.00 C ATOM 37 O CYS A 3 1.002 0.637 -1.465 1.00 0.00 O ATOM 38 CB CYS A 3 0.102 2.277 0.744 1.00 0.00 C ATOM 39 SG CYS A 3 1.648 3.155 1.150 1.00 0.00 S ATOM 0 H CYS A 3 -1.482 0.766 -1.004 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.452 3.532 -0.881 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.696 2.638 1.393 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.227 1.215 0.953 1.00 0.00 H new ATOM 44 N CYS A 4 1.330 2.620 -2.504 1.00 0.00 N ATOM 45 CA CYS A 4 2.442 2.166 -3.287 1.00 0.00 C ATOM 46 C CYS A 4 3.456 3.266 -3.168 1.00 0.00 C ATOM 47 O CYS A 4 3.724 4.013 -4.107 1.00 0.00 O ATOM 48 CB CYS A 4 2.080 1.865 -4.769 1.00 0.00 C ATOM 49 SG CYS A 4 3.438 1.083 -5.704 1.00 0.00 S ATOM 0 H CYS A 4 1.053 3.584 -2.691 1.00 0.00 H new ATOM 0 HA CYS A 4 2.814 1.209 -2.921 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.207 1.212 -4.796 1.00 0.00 H new ATOM 0 HB3 CYS A 4 1.798 2.795 -5.262 1.00 0.00 H new ATOM 54 N HIS A 5 4.059 3.375 -1.972 1.00 0.00 N ATOM 55 CA HIS A 5 5.300 4.053 -1.778 1.00 0.00 C ATOM 56 C HIS A 5 5.818 3.174 -0.681 1.00 0.00 C ATOM 57 O HIS A 5 4.973 2.494 -0.087 1.00 0.00 O ATOM 58 CB HIS A 5 5.219 5.551 -1.363 1.00 0.00 C ATOM 59 CG HIS A 5 4.449 5.901 -0.108 1.00 0.00 C ATOM 60 ND1 HIS A 5 4.184 5.199 1.021 1.00 0.00 N flip ATOM 61 CD2 HIS A 5 4.004 7.179 0.109 1.00 0.00 C flip ATOM 62 CE1 HIS A 5 3.572 6.053 1.898 1.00 0.00 C flip ATOM 63 NE2 HIS A 5 3.475 7.242 1.323 1.00 0.00 N flip ATOM 0 H HIS A 5 3.671 2.980 -1.115 1.00 0.00 H new ATOM 0 HA HIS A 5 5.902 4.157 -2.681 1.00 0.00 H new ATOM 0 HB2 HIS A 5 6.238 5.920 -1.243 1.00 0.00 H new ATOM 0 HB3 HIS A 5 4.776 6.103 -2.192 1.00 0.00 H new ATOM 0 HD1 HIS A 5 4.401 4.216 1.186 1.00 0.00 H new ATOM 0 HD2 HIS A 5 4.073 7.998 -0.592 1.00 0.00 H new ATOM 0 HE1 HIS A 5 3.227 5.800 2.890 1.00 0.00 H new ATOM 71 N PRO A 6 7.106 3.078 -0.365 1.00 0.00 N ATOM 72 CA PRO A 6 7.566 2.038 0.545 1.00 0.00 C ATOM 73 C PRO A 6 7.224 2.344 1.973 1.00 0.00 C ATOM 74 O PRO A 6 7.241 1.430 2.800 1.00 0.00 O ATOM 75 CB PRO A 6 9.091 2.019 0.371 1.00 0.00 C ATOM 76 CG PRO A 6 9.292 2.482 -1.072 1.00 0.00 C ATOM 77 CD PRO A 6 8.192 3.532 -1.244 1.00 0.00 C ATOM 0 HA PRO A 6 7.092 1.083 0.319 1.00 0.00 H new ATOM 0 HB2 PRO A 6 9.584 2.686 1.079 1.00 0.00 H new ATOM 0 HB3 PRO A 6 9.501 1.022 0.533 1.00 0.00 H new ATOM 0 HG2 PRO A 6 10.284 2.906 -1.227 1.00 0.00 H new ATOM 0 HG3 PRO A 6 9.182 1.661 -1.780 1.00 0.00 H new ATOM 0 HD2 PRO A 6 8.543 4.524 -0.960 1.00 0.00 H new ATOM 0 HD3 PRO A 6 7.863 3.595 -2.281 1.00 0.00 H new ATOM 85 N ALA A 7 6.931 3.627 2.292 1.00 0.00 N ATOM 86 CA ALA A 7 6.722 4.119 3.636 1.00 0.00 C ATOM 87 C ALA A 7 5.343 3.753 4.124 1.00 0.00 C ATOM 88 O ALA A 7 4.555 4.602 4.535 1.00 0.00 O ATOM 89 CB ALA A 7 6.888 5.650 3.739 1.00 0.00 C ATOM 0 H ALA A 7 6.835 4.355 1.584 1.00 0.00 H new ATOM 0 HA ALA A 7 7.485 3.648 4.256 1.00 0.00 H new ATOM 0 HB1 ALA A 7 6.720 5.966 4.769 1.00 0.00 H new ATOM 0 HB2 ALA A 7 7.897 5.928 3.434 1.00 0.00 H new ATOM 0 HB3 ALA A 7 6.164 6.139 3.087 1.00 0.00 H new ATOM 95 N CYS A 8 5.049 2.448 4.086 1.00 0.00 N ATOM 96 CA CYS A 8 3.853 1.848 4.590 1.00 0.00 C ATOM 97 C CYS A 8 4.372 0.587 5.199 1.00 0.00 C ATOM 98 O CYS A 8 4.359 0.410 6.417 1.00 0.00 O ATOM 99 CB CYS A 8 2.822 1.550 3.471 1.00 0.00 C ATOM 100 SG CYS A 8 1.798 3.024 3.164 1.00 0.00 S ATOM 0 H CYS A 8 5.686 1.764 3.677 1.00 0.00 H new ATOM 0 HA CYS A 8 3.312 2.491 5.284 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.339 1.258 2.557 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.190 0.711 3.761 1.00 0.00 H new ATOM 105 N GLY A 9 4.874 -0.336 4.348 1.00 0.00 N ATOM 106 CA GLY A 9 5.447 -1.587 4.790 1.00 0.00 C ATOM 107 C GLY A 9 4.331 -2.559 4.989 1.00 0.00 C ATOM 108 O GLY A 9 4.184 -3.535 4.256 1.00 0.00 O ATOM 0 H GLY A 9 4.884 -0.215 3.335 1.00 0.00 H new ATOM 0 HA2 GLY A 9 6.154 -1.964 4.052 1.00 0.00 H new ATOM 0 HA3 GLY A 9 6.000 -1.446 5.719 1.00 0.00 H new ATOM 112 N LYS A 10 3.474 -2.269 5.985 1.00 0.00 N ATOM 113 CA LYS A 10 2.252 -2.979 6.217 1.00 0.00 C ATOM 114 C LYS A 10 1.268 -2.282 5.330 1.00 0.00 C ATOM 115 O LYS A 10 1.308 -1.060 5.213 1.00 0.00 O ATOM 116 CB LYS A 10 1.777 -2.938 7.693 1.00 0.00 C ATOM 117 CG LYS A 10 1.794 -1.541 8.345 1.00 0.00 C ATOM 118 CD LYS A 10 1.190 -1.509 9.762 1.00 0.00 C ATOM 119 CE LYS A 10 1.984 -2.280 10.827 1.00 0.00 C ATOM 120 NZ LYS A 10 3.353 -1.736 10.986 1.00 0.00 N ATOM 0 H LYS A 10 3.637 -1.515 6.652 1.00 0.00 H new ATOM 0 HA LYS A 10 2.371 -4.042 6.005 1.00 0.00 H new ATOM 0 HB2 LYS A 10 0.763 -3.333 7.743 1.00 0.00 H new ATOM 0 HB3 LYS A 10 2.408 -3.604 8.281 1.00 0.00 H new ATOM 0 HG2 LYS A 10 2.823 -1.184 8.391 1.00 0.00 H new ATOM 0 HG3 LYS A 10 1.244 -0.847 7.710 1.00 0.00 H new ATOM 0 HD2 LYS A 10 1.101 -0.470 10.079 1.00 0.00 H new ATOM 0 HD3 LYS A 10 0.180 -1.916 9.719 1.00 0.00 H new ATOM 0 HE2 LYS A 10 1.459 -2.230 11.781 1.00 0.00 H new ATOM 0 HE3 LYS A 10 2.040 -3.332 10.549 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 3.820 -2.200 11.791 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 3.900 -1.914 10.120 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 3.302 -0.712 11.159 1.00 0.00 H new ATOM 134 N TYR A 11 0.406 -3.061 4.638 1.00 0.00 N ATOM 135 CA TYR A 11 -0.593 -2.572 3.705 1.00 0.00 C ATOM 136 C TYR A 11 0.046 -2.014 2.462 1.00 0.00 C ATOM 137 O TYR A 11 -0.587 -1.276 1.706 1.00 0.00 O ATOM 138 CB TYR A 11 -1.604 -1.536 4.269 1.00 0.00 C ATOM 139 CG TYR A 11 -2.253 -2.064 5.517 1.00 0.00 C ATOM 140 CD1 TYR A 11 -3.182 -3.116 5.443 1.00 0.00 C ATOM 141 CD2 TYR A 11 -1.930 -1.526 6.774 1.00 0.00 C ATOM 142 CE1 TYR A 11 -3.771 -3.627 6.607 1.00 0.00 C ATOM 143 CE2 TYR A 11 -2.519 -2.032 7.939 1.00 0.00 C ATOM 144 CZ TYR A 11 -3.440 -3.087 7.855 1.00 0.00 C ATOM 145 OH TYR A 11 -4.043 -3.610 9.018 1.00 0.00 O ATOM 0 H TYR A 11 0.399 -4.077 4.728 1.00 0.00 H new ATOM 0 HA TYR A 11 -1.180 -3.462 3.477 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -1.091 -0.599 4.487 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -2.365 -1.316 3.520 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -3.444 -3.534 4.482 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -1.221 -0.714 6.842 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -4.481 -4.438 6.541 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -2.265 -1.611 8.901 1.00 0.00 H new ATOM 0 HH TYR A 11 -3.709 -3.130 9.804 1.00 0.00 H new ATOM 155 N TYR A 12 1.312 -2.409 2.198 1.00 0.00 N ATOM 156 CA TYR A 12 2.061 -2.064 1.011 1.00 0.00 C ATOM 157 C TYR A 12 1.415 -2.813 -0.125 1.00 0.00 C ATOM 158 O TYR A 12 1.376 -4.043 -0.123 1.00 0.00 O ATOM 159 CB TYR A 12 3.549 -2.479 1.163 1.00 0.00 C ATOM 160 CG TYR A 12 4.439 -2.088 0.009 1.00 0.00 C ATOM 161 CD1 TYR A 12 4.511 -0.763 -0.453 1.00 0.00 C ATOM 162 CD2 TYR A 12 5.266 -3.059 -0.581 1.00 0.00 C ATOM 163 CE1 TYR A 12 5.404 -0.421 -1.478 1.00 0.00 C ATOM 164 CE2 TYR A 12 6.160 -2.718 -1.604 1.00 0.00 C ATOM 165 CZ TYR A 12 6.237 -1.391 -2.048 1.00 0.00 C ATOM 166 OH TYR A 12 7.147 -1.009 -3.061 1.00 0.00 O ATOM 0 H TYR A 12 1.842 -2.997 2.841 1.00 0.00 H new ATOM 0 HA TYR A 12 2.049 -0.989 0.834 1.00 0.00 H new ATOM 0 HB2 TYR A 12 3.944 -2.032 2.075 1.00 0.00 H new ATOM 0 HB3 TYR A 12 3.598 -3.560 1.291 1.00 0.00 H new ATOM 0 HD1 TYR A 12 3.876 -0.006 -0.017 1.00 0.00 H new ATOM 0 HD2 TYR A 12 5.211 -4.083 -0.241 1.00 0.00 H new ATOM 0 HE1 TYR A 12 5.450 0.599 -1.831 1.00 0.00 H new ATOM 0 HE2 TYR A 12 6.788 -3.475 -2.049 1.00 0.00 H new ATOM 0 HH TYR A 12 7.656 -1.793 -3.356 1.00 0.00 H new ATOM 176 N SER A 13 0.816 -2.068 -1.075 1.00 0.00 N ATOM 177 CA SER A 13 -0.213 -2.597 -1.922 1.00 0.00 C ATOM 178 C SER A 13 0.029 -2.061 -3.303 1.00 0.00 C ATOM 179 O SER A 13 -0.849 -1.485 -3.942 1.00 0.00 O ATOM 180 CB SER A 13 -1.626 -2.228 -1.386 1.00 0.00 C ATOM 181 OG SER A 13 -1.625 -0.983 -0.682 1.00 0.00 O ATOM 0 H SER A 13 1.047 -1.091 -1.258 1.00 0.00 H new ATOM 0 HA SER A 13 -0.180 -3.686 -1.939 1.00 0.00 H new ATOM 0 HB2 SER A 13 -2.326 -2.172 -2.219 1.00 0.00 H new ATOM 0 HB3 SER A 13 -1.980 -3.018 -0.724 1.00 0.00 H new ATOM 0 HG SER A 13 -1.235 -1.111 0.208 1.00 0.00 H new ATOM 187 N CYS A 14 1.249 -2.297 -3.829 1.00 0.00 N ATOM 188 CA CYS A 14 1.541 -2.038 -5.227 1.00 0.00 C ATOM 189 C CYS A 14 1.012 -3.175 -6.135 1.00 0.00 C ATOM 190 O CYS A 14 0.970 -3.018 -7.360 1.00 0.00 O ATOM 191 CB CYS A 14 3.054 -1.936 -5.534 1.00 0.00 C ATOM 192 SG CYS A 14 3.893 -0.591 -4.647 1.00 0.00 S ATOM 0 H CYS A 14 2.037 -2.666 -3.296 1.00 0.00 H new ATOM 0 HA CYS A 14 1.051 -1.085 -5.428 1.00 0.00 H new ATOM 0 HB2 CYS A 14 3.532 -2.881 -5.277 1.00 0.00 H new ATOM 0 HB3 CYS A 14 3.189 -1.791 -6.606 1.00 0.00 H new