USER MOD reduce.3.24.130724 H: found=0, std=0, add=87, rem=0, adj=4 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 : no HD1:sc= -0.386 X(o=-0.39,f=-0.14) USER MOD Single : A 10 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00633) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 TYR OH : rot 76:sc= 1.3 USER MOD Single : A 13 SER OG : rot -160:sc= 0.638 USER MOD ----------------------------------------------------------------- ATOM 10 N ARG A 2 -4.847 3.860 -2.519 1.00 0.00 N ATOM 11 CA ARG A 2 -4.042 2.684 -2.444 1.00 0.00 C ATOM 12 C ARG A 2 -2.892 3.265 -1.704 1.00 0.00 C ATOM 13 O ARG A 2 -2.762 4.491 -1.679 1.00 0.00 O ATOM 14 CB ARG A 2 -3.517 2.183 -3.811 1.00 0.00 C ATOM 15 CG ARG A 2 -4.571 1.440 -4.651 1.00 0.00 C ATOM 16 CD ARG A 2 -4.057 0.973 -6.025 1.00 0.00 C ATOM 17 NE ARG A 2 -3.918 2.160 -6.940 1.00 0.00 N ATOM 18 CZ ARG A 2 -2.732 2.778 -7.238 1.00 0.00 C ATOM 19 NH1 ARG A 2 -1.550 2.349 -6.708 1.00 0.00 N ATOM 20 NH2 ARG A 2 -2.739 3.857 -8.077 1.00 0.00 N ATOM 0 HA ARG A 2 -4.569 1.828 -2.024 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -3.147 3.035 -4.381 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -2.668 1.520 -3.642 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -4.922 0.573 -4.091 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -5.431 2.094 -4.799 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -3.096 0.472 -5.914 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -4.747 0.247 -6.456 1.00 0.00 H new ATOM 0 HE ARG A 2 -4.766 2.530 -7.368 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -1.536 1.550 -6.074 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -0.681 2.827 -6.946 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -3.619 4.191 -8.471 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -1.865 4.328 -8.309 1.00 0.00 H new ATOM 34 N CYS A 3 -2.038 2.407 -1.106 1.00 0.00 N ATOM 35 CA CYS A 3 -0.809 2.836 -0.493 1.00 0.00 C ATOM 36 C CYS A 3 0.214 2.049 -1.248 1.00 0.00 C ATOM 37 O CYS A 3 0.279 0.827 -1.116 1.00 0.00 O ATOM 38 CB CYS A 3 -0.717 2.526 1.026 1.00 0.00 C ATOM 39 SG CYS A 3 0.550 3.512 1.894 1.00 0.00 S ATOM 0 H CYS A 3 -2.201 1.402 -1.046 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.692 3.919 -0.543 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.688 2.710 1.486 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.497 1.467 1.160 1.00 0.00 H new ATOM 44 N CYS A 4 1.015 2.730 -2.087 1.00 0.00 N ATOM 45 CA CYS A 4 2.056 2.116 -2.856 1.00 0.00 C ATOM 46 C CYS A 4 3.115 3.158 -2.839 1.00 0.00 C ATOM 47 O CYS A 4 3.083 4.087 -3.644 1.00 0.00 O ATOM 48 CB CYS A 4 1.722 1.831 -4.341 1.00 0.00 C ATOM 49 SG CYS A 4 0.617 0.410 -4.546 1.00 0.00 S ATOM 0 H CYS A 4 0.938 3.736 -2.236 1.00 0.00 H new ATOM 0 HA CYS A 4 2.293 1.140 -2.432 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.258 2.714 -4.781 1.00 0.00 H new ATOM 0 HB3 CYS A 4 2.646 1.650 -4.889 1.00 0.00 H new ATOM 54 N HIS A 5 4.055 3.042 -1.896 1.00 0.00 N ATOM 55 CA HIS A 5 5.250 3.817 -1.835 1.00 0.00 C ATOM 56 C HIS A 5 5.904 3.059 -0.716 1.00 0.00 C ATOM 57 O HIS A 5 5.203 2.230 -0.124 1.00 0.00 O ATOM 58 CB HIS A 5 5.064 5.329 -1.517 1.00 0.00 C ATOM 59 CG HIS A 5 3.885 5.674 -0.641 1.00 0.00 C ATOM 60 ND1 HIS A 5 2.684 6.110 -1.140 1.00 0.00 N ATOM 61 CD2 HIS A 5 3.783 5.695 0.706 1.00 0.00 C ATOM 62 CE1 HIS A 5 1.885 6.389 -0.121 1.00 0.00 C ATOM 63 NE2 HIS A 5 2.529 6.150 1.012 1.00 0.00 N ATOM 0 H HIS A 5 3.979 2.370 -1.132 1.00 0.00 H new ATOM 0 HA HIS A 5 5.792 3.897 -2.777 1.00 0.00 H new ATOM 0 HB2 HIS A 5 5.971 5.694 -1.034 1.00 0.00 H new ATOM 0 HB3 HIS A 5 4.964 5.870 -2.458 1.00 0.00 H new ATOM 0 HD2 HIS A 5 4.549 5.406 1.411 1.00 0.00 H new ATOM 0 HE1 HIS A 5 0.871 6.753 -0.201 1.00 0.00 H new ATOM 0 HE2 HIS A 5 2.154 6.282 1.951 1.00 0.00 H new ATOM 71 N PRO A 6 7.181 3.232 -0.381 1.00 0.00 N ATOM 72 CA PRO A 6 7.816 2.421 0.649 1.00 0.00 C ATOM 73 C PRO A 6 7.293 2.781 2.010 1.00 0.00 C ATOM 74 O PRO A 6 7.275 1.935 2.903 1.00 0.00 O ATOM 75 CB PRO A 6 9.308 2.777 0.557 1.00 0.00 C ATOM 76 CG PRO A 6 9.506 3.174 -0.908 1.00 0.00 C ATOM 77 CD PRO A 6 8.175 3.835 -1.275 1.00 0.00 C ATOM 0 HA PRO A 6 7.623 1.358 0.505 1.00 0.00 H new ATOM 0 HB2 PRO A 6 9.565 3.595 1.230 1.00 0.00 H new ATOM 0 HB3 PRO A 6 9.938 1.930 0.829 1.00 0.00 H new ATOM 0 HG2 PRO A 6 10.344 3.861 -1.029 1.00 0.00 H new ATOM 0 HG3 PRO A 6 9.711 2.307 -1.536 1.00 0.00 H new ATOM 0 HD2 PRO A 6 8.222 4.915 -1.138 1.00 0.00 H new ATOM 0 HD3 PRO A 6 7.923 3.657 -2.320 1.00 0.00 H new ATOM 85 N ALA A 7 6.869 4.048 2.190 1.00 0.00 N ATOM 86 CA ALA A 7 6.417 4.574 3.454 1.00 0.00 C ATOM 87 C ALA A 7 4.973 4.208 3.645 1.00 0.00 C ATOM 88 O ALA A 7 4.107 5.073 3.754 1.00 0.00 O ATOM 89 CB ALA A 7 6.546 6.111 3.528 1.00 0.00 C ATOM 0 H ALA A 7 6.838 4.732 1.434 1.00 0.00 H new ATOM 0 HA ALA A 7 7.045 4.144 4.234 1.00 0.00 H new ATOM 0 HB1 ALA A 7 6.193 6.459 4.499 1.00 0.00 H new ATOM 0 HB2 ALA A 7 7.590 6.395 3.398 1.00 0.00 H new ATOM 0 HB3 ALA A 7 5.946 6.565 2.739 1.00 0.00 H new ATOM 95 N CYS A 8 4.692 2.897 3.672 1.00 0.00 N ATOM 96 CA CYS A 8 3.378 2.378 3.915 1.00 0.00 C ATOM 97 C CYS A 8 3.553 1.454 5.073 1.00 0.00 C ATOM 98 O CYS A 8 3.303 1.834 6.213 1.00 0.00 O ATOM 99 CB CYS A 8 2.781 1.619 2.709 1.00 0.00 C ATOM 100 SG CYS A 8 2.338 2.727 1.339 1.00 0.00 S ATOM 0 H CYS A 8 5.395 2.174 3.521 1.00 0.00 H new ATOM 0 HA CYS A 8 2.676 3.190 4.104 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.501 0.880 2.356 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.895 1.072 3.031 1.00 0.00 H new ATOM 105 N GLY A 9 4.001 0.209 4.835 1.00 0.00 N ATOM 106 CA GLY A 9 4.081 -0.764 5.870 1.00 0.00 C ATOM 107 C GLY A 9 4.441 -1.950 5.056 1.00 0.00 C ATOM 108 O GLY A 9 4.726 -1.792 3.867 1.00 0.00 O ATOM 0 H GLY A 9 4.308 -0.121 3.920 1.00 0.00 H new ATOM 0 HA2 GLY A 9 4.838 -0.522 6.616 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.138 -0.890 6.401 1.00 0.00 H new ATOM 112 N LYS A 10 4.411 -3.151 5.667 1.00 0.00 N ATOM 113 CA LYS A 10 4.872 -4.378 5.056 1.00 0.00 C ATOM 114 C LYS A 10 3.690 -5.157 4.555 1.00 0.00 C ATOM 115 O LYS A 10 3.753 -6.368 4.353 1.00 0.00 O ATOM 116 CB LYS A 10 5.634 -5.267 6.067 1.00 0.00 C ATOM 117 CG LYS A 10 6.772 -4.532 6.800 1.00 0.00 C ATOM 118 CD LYS A 10 7.580 -5.426 7.764 1.00 0.00 C ATOM 119 CE LYS A 10 6.780 -6.032 8.931 1.00 0.00 C ATOM 120 NZ LYS A 10 6.171 -4.985 9.785 1.00 0.00 N ATOM 0 H LYS A 10 4.057 -3.280 6.615 1.00 0.00 H new ATOM 0 HA LYS A 10 5.545 -4.109 4.242 1.00 0.00 H new ATOM 0 HB2 LYS A 10 4.928 -5.652 6.803 1.00 0.00 H new ATOM 0 HB3 LYS A 10 6.048 -6.128 5.541 1.00 0.00 H new ATOM 0 HG2 LYS A 10 7.451 -4.106 6.061 1.00 0.00 H new ATOM 0 HG3 LYS A 10 6.350 -3.699 7.362 1.00 0.00 H new ATOM 0 HD2 LYS A 10 8.026 -6.239 7.191 1.00 0.00 H new ATOM 0 HD3 LYS A 10 8.401 -4.838 8.175 1.00 0.00 H new ATOM 0 HE2 LYS A 10 5.997 -6.680 8.537 1.00 0.00 H new ATOM 0 HE3 LYS A 10 7.437 -6.657 9.536 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 5.669 -5.433 10.578 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 6.917 -4.361 10.154 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 5.499 -4.425 9.222 1.00 0.00 H new ATOM 134 N TYR A 11 2.577 -4.447 4.345 1.00 0.00 N ATOM 135 CA TYR A 11 1.357 -4.917 3.793 1.00 0.00 C ATOM 136 C TYR A 11 1.042 -3.576 3.267 1.00 0.00 C ATOM 137 O TYR A 11 1.183 -2.598 4.002 1.00 0.00 O ATOM 138 CB TYR A 11 0.240 -5.305 4.793 1.00 0.00 C ATOM 139 CG TYR A 11 0.462 -6.696 5.314 1.00 0.00 C ATOM 140 CD1 TYR A 11 1.255 -6.924 6.452 1.00 0.00 C ATOM 141 CD2 TYR A 11 -0.135 -7.796 4.672 1.00 0.00 C ATOM 142 CE1 TYR A 11 1.454 -8.222 6.937 1.00 0.00 C ATOM 143 CE2 TYR A 11 0.050 -9.094 5.161 1.00 0.00 C ATOM 144 CZ TYR A 11 0.848 -9.310 6.293 1.00 0.00 C ATOM 145 OH TYR A 11 1.030 -10.626 6.773 1.00 0.00 O ATOM 0 H TYR A 11 2.529 -3.456 4.584 1.00 0.00 H new ATOM 0 HA TYR A 11 1.425 -5.815 3.178 1.00 0.00 H new ATOM 0 HB2 TYR A 11 0.224 -4.598 5.622 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -0.732 -5.244 4.303 1.00 0.00 H new ATOM 0 HD1 TYR A 11 1.716 -6.088 6.958 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -0.742 -7.637 3.793 1.00 0.00 H new ATOM 0 HE1 TYR A 11 2.074 -8.385 7.806 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -0.422 -9.930 4.666 1.00 0.00 H new ATOM 0 HH TYR A 11 0.536 -11.253 6.204 1.00 0.00 H new ATOM 155 N TYR A 12 0.732 -3.487 1.978 1.00 0.00 N ATOM 156 CA TYR A 12 0.488 -2.258 1.302 1.00 0.00 C ATOM 157 C TYR A 12 0.059 -2.794 -0.022 1.00 0.00 C ATOM 158 O TYR A 12 0.015 -4.019 -0.178 1.00 0.00 O ATOM 159 CB TYR A 12 1.673 -1.245 1.240 1.00 0.00 C ATOM 160 CG TYR A 12 2.847 -1.577 0.352 1.00 0.00 C ATOM 161 CD1 TYR A 12 3.448 -2.850 0.304 1.00 0.00 C ATOM 162 CD2 TYR A 12 3.370 -0.557 -0.459 1.00 0.00 C ATOM 163 CE1 TYR A 12 4.470 -3.116 -0.612 1.00 0.00 C ATOM 164 CE2 TYR A 12 4.399 -0.812 -1.366 1.00 0.00 C ATOM 165 CZ TYR A 12 4.922 -2.104 -1.467 1.00 0.00 C ATOM 166 OH TYR A 12 5.797 -2.425 -2.521 1.00 0.00 O ATOM 0 H TYR A 12 0.646 -4.304 1.374 1.00 0.00 H new ATOM 0 HA TYR A 12 -0.232 -1.616 1.809 1.00 0.00 H new ATOM 0 HB2 TYR A 12 1.273 -0.284 0.918 1.00 0.00 H new ATOM 0 HB3 TYR A 12 2.050 -1.110 2.254 1.00 0.00 H new ATOM 0 HD1 TYR A 12 3.117 -3.625 0.979 1.00 0.00 H new ATOM 0 HD2 TYR A 12 2.969 0.442 -0.379 1.00 0.00 H new ATOM 0 HE1 TYR A 12 4.910 -4.101 -0.660 1.00 0.00 H new ATOM 0 HE2 TYR A 12 4.788 -0.017 -1.985 1.00 0.00 H new ATOM 0 HH TYR A 12 5.294 -2.854 -3.244 1.00 0.00 H new ATOM 176 N SER A 13 -0.291 -1.919 -0.987 1.00 0.00 N ATOM 177 CA SER A 13 -1.162 -2.308 -2.072 1.00 0.00 C ATOM 178 C SER A 13 -0.392 -2.720 -3.282 1.00 0.00 C ATOM 179 O SER A 13 -0.960 -3.056 -4.320 1.00 0.00 O ATOM 180 CB SER A 13 -2.113 -1.152 -2.470 1.00 0.00 C ATOM 181 OG SER A 13 -2.610 -0.471 -1.317 1.00 0.00 O ATOM 0 H SER A 13 0.023 -0.949 -1.022 1.00 0.00 H new ATOM 0 HA SER A 13 -1.741 -3.157 -1.708 1.00 0.00 H new ATOM 0 HB2 SER A 13 -1.584 -0.447 -3.112 1.00 0.00 H new ATOM 0 HB3 SER A 13 -2.947 -1.547 -3.050 1.00 0.00 H new ATOM 0 HG SER A 13 -3.423 0.022 -1.554 1.00 0.00 H new ATOM 187 N CYS A 14 0.934 -2.703 -3.141 1.00 0.00 N ATOM 188 CA CYS A 14 1.862 -3.094 -4.174 1.00 0.00 C ATOM 189 C CYS A 14 2.843 -4.093 -3.531 1.00 0.00 C ATOM 190 O CYS A 14 4.066 -4.003 -3.703 1.00 0.00 O ATOM 191 CB CYS A 14 2.652 -1.903 -4.782 1.00 0.00 C ATOM 192 SG CYS A 14 1.615 -0.818 -5.824 1.00 0.00 S ATOM 0 H CYS A 14 1.392 -2.408 -2.279 1.00 0.00 H new ATOM 0 HA CYS A 14 1.302 -3.529 -5.002 1.00 0.00 H new ATOM 0 HB2 CYS A 14 3.089 -1.314 -3.975 1.00 0.00 H new ATOM 0 HB3 CYS A 14 3.479 -2.289 -5.379 1.00 0.00 H new