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= -0.105 F(o=-2.2,f=-0.11) USER MOD Single : A 10 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.0114) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 TYR OH : rot 128:sc= 1.32 USER MOD Single : A 13 SER OG : rot -170:sc= 0.373 USER MOD ----------------------------------------------------------------- ATOM 10 N ARG A 2 -5.151 3.794 -2.081 1.00 0.00 N ATOM 11 CA ARG A 2 -4.311 2.649 -2.235 1.00 0.00 C ATOM 12 C ARG A 2 -3.073 3.252 -1.668 1.00 0.00 C ATOM 13 O ARG A 2 -3.019 4.480 -1.555 1.00 0.00 O ATOM 14 CB ARG A 2 -4.006 2.263 -3.707 1.00 0.00 C ATOM 15 CG ARG A 2 -5.214 1.717 -4.493 1.00 0.00 C ATOM 16 CD ARG A 2 -4.935 1.533 -5.995 1.00 0.00 C ATOM 17 NE ARG A 2 -3.734 0.649 -6.181 1.00 0.00 N ATOM 18 CZ ARG A 2 -3.805 -0.699 -6.410 1.00 0.00 C ATOM 19 NH1 ARG A 2 -5.003 -1.344 -6.503 1.00 0.00 N ATOM 20 NH2 ARG A 2 -2.645 -1.410 -6.545 1.00 0.00 N ATOM 0 HA ARG A 2 -4.728 1.741 -1.799 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -3.619 3.140 -4.226 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -3.215 1.513 -3.715 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -5.512 0.759 -4.067 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -6.056 2.397 -4.368 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -5.803 1.092 -6.485 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -4.762 2.502 -6.464 1.00 0.00 H new ATOM 0 HE ARG A 2 -2.810 1.079 -6.134 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -5.873 -0.821 -6.401 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -5.029 -2.349 -6.674 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -1.745 -0.935 -6.475 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -2.680 -2.415 -6.716 1.00 0.00 H new ATOM 34 N CYS A 3 -2.056 2.435 -1.322 1.00 0.00 N ATOM 35 CA CYS A 3 -0.756 2.956 -0.989 1.00 0.00 C ATOM 36 C CYS A 3 0.152 2.145 -1.843 1.00 0.00 C ATOM 37 O CYS A 3 0.048 0.922 -1.826 1.00 0.00 O ATOM 38 CB CYS A 3 -0.321 2.756 0.486 1.00 0.00 C ATOM 39 SG CYS A 3 1.286 3.553 0.814 1.00 0.00 S ATOM 0 H CYS A 3 -2.131 1.419 -1.272 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.744 4.035 -1.141 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.078 3.172 1.151 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.253 1.691 0.707 1.00 0.00 H new ATOM 44 N CYS A 4 1.060 2.787 -2.603 1.00 0.00 N ATOM 45 CA CYS A 4 2.040 2.083 -3.386 1.00 0.00 C ATOM 46 C CYS A 4 3.334 2.802 -3.181 1.00 0.00 C ATOM 47 O CYS A 4 3.904 3.362 -4.113 1.00 0.00 O ATOM 48 CB CYS A 4 1.701 1.949 -4.892 1.00 0.00 C ATOM 49 SG CYS A 4 0.457 0.637 -5.141 1.00 0.00 S ATOM 0 H CYS A 4 1.118 3.803 -2.677 1.00 0.00 H new ATOM 0 HA CYS A 4 2.080 1.048 -3.046 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.322 2.897 -5.273 1.00 0.00 H new ATOM 0 HB3 CYS A 4 2.604 1.717 -5.457 1.00 0.00 H new ATOM 54 N HIS A 5 3.849 2.761 -1.935 1.00 0.00 N ATOM 55 CA HIS A 5 5.238 2.968 -1.661 1.00 0.00 C ATOM 56 C HIS A 5 5.352 2.195 -0.380 1.00 0.00 C ATOM 57 O HIS A 5 4.317 2.063 0.275 1.00 0.00 O ATOM 58 CB HIS A 5 5.696 4.445 -1.482 1.00 0.00 C ATOM 59 CG HIS A 5 4.947 5.303 -0.487 1.00 0.00 C ATOM 60 ND1 HIS A 5 4.185 5.001 0.593 1.00 0.00 N flip ATOM 61 CD2 HIS A 5 5.048 6.668 -0.528 1.00 0.00 C flip ATOM 62 CE1 HIS A 5 3.822 6.183 1.179 1.00 0.00 C flip ATOM 63 NE2 HIS A 5 4.359 7.174 0.484 1.00 0.00 N flip ATOM 0 H HIS A 5 3.288 2.580 -1.103 1.00 0.00 H new ATOM 0 HA HIS A 5 5.877 2.660 -2.488 1.00 0.00 H new ATOM 0 HB2 HIS A 5 6.747 4.436 -1.192 1.00 0.00 H new ATOM 0 HB3 HIS A 5 5.638 4.933 -2.455 1.00 0.00 H new ATOM 0 HD1 HIS A 5 3.930 4.066 0.910 1.00 0.00 H new ATOM 0 HD2 HIS A 5 5.598 7.237 -1.263 1.00 0.00 H new ATOM 0 HE1 HIS A 5 3.203 6.289 2.058 1.00 0.00 H new ATOM 71 N PRO A 6 6.493 1.653 0.034 1.00 0.00 N ATOM 72 CA PRO A 6 6.583 0.814 1.226 1.00 0.00 C ATOM 73 C PRO A 6 6.775 1.655 2.465 1.00 0.00 C ATOM 74 O PRO A 6 7.195 1.121 3.489 1.00 0.00 O ATOM 75 CB PRO A 6 7.822 -0.060 0.970 1.00 0.00 C ATOM 76 CG PRO A 6 8.703 0.778 0.041 1.00 0.00 C ATOM 77 CD PRO A 6 7.671 1.501 -0.826 1.00 0.00 C ATOM 0 HA PRO A 6 5.679 0.229 1.394 1.00 0.00 H new ATOM 0 HB2 PRO A 6 8.339 -0.296 1.900 1.00 0.00 H new ATOM 0 HB3 PRO A 6 7.549 -1.009 0.508 1.00 0.00 H new ATOM 0 HG2 PRO A 6 9.329 1.477 0.596 1.00 0.00 H new ATOM 0 HG3 PRO A 6 9.371 0.157 -0.555 1.00 0.00 H new ATOM 0 HD2 PRO A 6 8.044 2.469 -1.159 1.00 0.00 H new ATOM 0 HD3 PRO A 6 7.435 0.926 -1.721 1.00 0.00 H new ATOM 85 N ALA A 7 6.466 2.968 2.412 1.00 0.00 N ATOM 86 CA ALA A 7 6.639 3.859 3.537 1.00 0.00 C ATOM 87 C ALA A 7 5.369 3.893 4.336 1.00 0.00 C ATOM 88 O ALA A 7 5.294 4.544 5.372 1.00 0.00 O ATOM 89 CB ALA A 7 6.972 5.302 3.109 1.00 0.00 C ATOM 0 H ALA A 7 6.091 3.423 1.580 1.00 0.00 H new ATOM 0 HA ALA A 7 7.476 3.477 4.121 1.00 0.00 H new ATOM 0 HB1 ALA A 7 7.091 5.926 3.995 1.00 0.00 H new ATOM 0 HB2 ALA A 7 7.899 5.307 2.535 1.00 0.00 H new ATOM 0 HB3 ALA A 7 6.162 5.695 2.494 1.00 0.00 H new ATOM 95 N CYS A 8 4.334 3.174 3.866 1.00 0.00 N ATOM 96 CA CYS A 8 3.082 3.013 4.567 1.00 0.00 C ATOM 97 C CYS A 8 3.255 1.946 5.606 1.00 0.00 C ATOM 98 O CYS A 8 2.930 2.126 6.775 1.00 0.00 O ATOM 99 CB CYS A 8 1.943 2.584 3.611 1.00 0.00 C ATOM 100 SG CYS A 8 1.245 4.035 2.774 1.00 0.00 S ATOM 0 H CYS A 8 4.362 2.686 2.971 1.00 0.00 H new ATOM 0 HA CYS A 8 2.813 3.970 5.014 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.325 1.878 2.873 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.163 2.069 4.171 1.00 0.00 H new ATOM 105 N GLY A 9 3.778 0.791 5.187 1.00 0.00 N ATOM 106 CA GLY A 9 3.948 -0.344 6.025 1.00 0.00 C ATOM 107 C GLY A 9 4.533 -1.226 4.992 1.00 0.00 C ATOM 108 O GLY A 9 4.637 -0.803 3.837 1.00 0.00 O ATOM 0 H GLY A 9 4.095 0.640 4.229 1.00 0.00 H new ATOM 0 HA2 GLY A 9 4.616 -0.163 6.867 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.012 -0.722 6.436 1.00 0.00 H new ATOM 112 N LYS A 10 4.919 -2.465 5.351 1.00 0.00 N ATOM 113 CA LYS A 10 5.577 -3.347 4.418 1.00 0.00 C ATOM 114 C LYS A 10 4.580 -4.334 3.897 1.00 0.00 C ATOM 115 O LYS A 10 4.939 -5.378 3.363 1.00 0.00 O ATOM 116 CB LYS A 10 6.774 -4.091 5.054 1.00 0.00 C ATOM 117 CG LYS A 10 7.778 -3.150 5.752 1.00 0.00 C ATOM 118 CD LYS A 10 8.429 -2.099 4.831 1.00 0.00 C ATOM 119 CE LYS A 10 9.331 -1.099 5.574 1.00 0.00 C ATOM 120 NZ LYS A 10 10.461 -1.778 6.250 1.00 0.00 N ATOM 0 H LYS A 10 4.779 -2.860 6.281 1.00 0.00 H new ATOM 0 HA LYS A 10 5.976 -2.741 3.605 1.00 0.00 H new ATOM 0 HB2 LYS A 10 6.400 -4.814 5.779 1.00 0.00 H new ATOM 0 HB3 LYS A 10 7.294 -4.656 4.280 1.00 0.00 H new ATOM 0 HG2 LYS A 10 7.266 -2.633 6.564 1.00 0.00 H new ATOM 0 HG3 LYS A 10 8.565 -3.753 6.204 1.00 0.00 H new ATOM 0 HD2 LYS A 10 9.019 -2.611 4.070 1.00 0.00 H new ATOM 0 HD3 LYS A 10 7.645 -1.550 4.310 1.00 0.00 H new ATOM 0 HE2 LYS A 10 9.718 -0.364 4.868 1.00 0.00 H new ATOM 0 HE3 LYS A 10 8.741 -0.554 6.311 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 11.075 -1.068 6.697 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 10.093 -2.425 6.977 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 11.009 -2.319 5.551 1.00 0.00 H new ATOM 134 N TYR A 11 3.290 -3.983 3.998 1.00 0.00 N ATOM 135 CA TYR A 11 2.184 -4.676 3.447 1.00 0.00 C ATOM 136 C TYR A 11 1.513 -3.397 3.098 1.00 0.00 C ATOM 137 O TYR A 11 1.487 -2.487 3.929 1.00 0.00 O ATOM 138 CB TYR A 11 1.334 -5.480 4.462 1.00 0.00 C ATOM 139 CG TYR A 11 2.142 -6.631 5.005 1.00 0.00 C ATOM 140 CD1 TYR A 11 2.556 -7.679 4.163 1.00 0.00 C ATOM 141 CD2 TYR A 11 2.514 -6.669 6.362 1.00 0.00 C ATOM 142 CE1 TYR A 11 3.329 -8.736 4.660 1.00 0.00 C ATOM 143 CE2 TYR A 11 3.283 -7.726 6.863 1.00 0.00 C ATOM 144 CZ TYR A 11 3.692 -8.762 6.015 1.00 0.00 C ATOM 145 OH TYR A 11 4.472 -9.817 6.541 1.00 0.00 O ATOM 0 H TYR A 11 3.004 -3.147 4.507 1.00 0.00 H new ATOM 0 HA TYR A 11 2.387 -5.443 2.700 1.00 0.00 H new ATOM 0 HB2 TYR A 11 1.014 -4.831 5.277 1.00 0.00 H new ATOM 0 HB3 TYR A 11 0.431 -5.853 3.979 1.00 0.00 H new ATOM 0 HD1 TYR A 11 2.274 -7.668 3.120 1.00 0.00 H new ATOM 0 HD2 TYR A 11 2.203 -5.874 7.024 1.00 0.00 H new ATOM 0 HE1 TYR A 11 3.645 -9.531 4.001 1.00 0.00 H new ATOM 0 HE2 TYR A 11 3.561 -7.742 7.906 1.00 0.00 H new ATOM 0 HH TYR A 11 4.625 -9.665 7.497 1.00 0.00 H new ATOM 155 N TYR A 12 1.110 -3.251 1.836 1.00 0.00 N ATOM 156 CA TYR A 12 0.618 -2.042 1.241 1.00 0.00 C ATOM 157 C TYR A 12 0.247 -2.600 -0.108 1.00 0.00 C ATOM 158 O TYR A 12 0.376 -3.814 -0.301 1.00 0.00 O ATOM 159 CB TYR A 12 1.613 -0.836 1.196 1.00 0.00 C ATOM 160 CG TYR A 12 2.874 -1.115 0.426 1.00 0.00 C ATOM 161 CD1 TYR A 12 3.903 -1.919 0.937 1.00 0.00 C ATOM 162 CD2 TYR A 12 3.012 -0.580 -0.858 1.00 0.00 C ATOM 163 CE1 TYR A 12 5.006 -2.259 0.145 1.00 0.00 C ATOM 164 CE2 TYR A 12 4.119 -0.888 -1.650 1.00 0.00 C ATOM 165 CZ TYR A 12 5.096 -1.762 -1.161 1.00 0.00 C ATOM 166 OH TYR A 12 6.095 -2.223 -2.037 1.00 0.00 O ATOM 0 H TYR A 12 1.125 -4.029 1.176 1.00 0.00 H new ATOM 0 HA TYR A 12 -0.184 -1.558 1.799 1.00 0.00 H new ATOM 0 HB2 TYR A 12 1.109 0.022 0.750 1.00 0.00 H new ATOM 0 HB3 TYR A 12 1.876 -0.556 2.216 1.00 0.00 H new ATOM 0 HD1 TYR A 12 3.844 -2.280 1.953 1.00 0.00 H new ATOM 0 HD2 TYR A 12 2.250 0.082 -1.243 1.00 0.00 H new ATOM 0 HE1 TYR A 12 5.782 -2.900 0.538 1.00 0.00 H new ATOM 0 HE2 TYR A 12 4.221 -0.455 -2.634 1.00 0.00 H new ATOM 0 HH TYR A 12 5.683 -2.520 -2.875 1.00 0.00 H new ATOM 176 N SER A 13 -0.231 -1.765 -1.064 1.00 0.00 N ATOM 177 CA SER A 13 -1.041 -2.222 -2.171 1.00 0.00 C ATOM 178 C SER A 13 -0.237 -2.492 -3.401 1.00 0.00 C ATOM 179 O SER A 13 -0.777 -2.828 -4.450 1.00 0.00 O ATOM 180 CB SER A 13 -2.125 -1.179 -2.554 1.00 0.00 C ATOM 181 OG SER A 13 -2.682 -0.555 -1.393 1.00 0.00 O ATOM 0 H SER A 13 -0.054 -0.760 -1.070 1.00 0.00 H new ATOM 0 HA SER A 13 -1.500 -3.147 -1.822 1.00 0.00 H new ATOM 0 HB2 SER A 13 -1.688 -0.420 -3.203 1.00 0.00 H new ATOM 0 HB3 SER A 13 -2.917 -1.667 -3.122 1.00 0.00 H new ATOM 0 HG SER A 13 -3.464 -0.024 -1.651 1.00 0.00 H new ATOM 187 N CYS A 14 1.083 -2.367 -3.271 1.00 0.00 N ATOM 188 CA CYS A 14 2.017 -2.769 -4.296 1.00 0.00 C ATOM 189 C CYS A 14 3.183 -3.443 -3.545 1.00 0.00 C ATOM 190 O CYS A 14 4.360 -3.151 -3.803 1.00 0.00 O ATOM 191 CB CYS A 14 2.599 -1.602 -5.145 1.00 0.00 C ATOM 192 SG CYS A 14 1.412 -0.770 -6.260 1.00 0.00 S ATOM 0 H CYS A 14 1.528 -1.979 -2.439 1.00 0.00 H new ATOM 0 HA CYS A 14 1.492 -3.411 -5.003 1.00 0.00 H new ATOM 0 HB2 CYS A 14 3.018 -0.857 -4.468 1.00 0.00 H new ATOM 0 HB3 CYS A 14 3.424 -1.988 -5.744 1.00 0.00 H new