USER MOD reduce.3.24.130724 H: found=0, std=0, add=57, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 55 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 3 CYS SG : rot -50:sc= -0.307 USER MOD Single : A 10 HIS : no HD1:sc= -0.0168 X(o=-0.017,f=-0.18) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 17 N CYS A 2 -2.287 4.136 1.761 1.00 0.00 N ATOM 18 CA CYS A 2 -1.227 3.340 1.168 1.00 0.00 C ATOM 19 C CYS A 2 -0.600 4.146 0.029 1.00 0.00 C ATOM 20 O CYS A 2 -1.309 4.666 -0.832 1.00 0.00 O ATOM 21 CB CYS A 2 -1.741 1.980 0.689 1.00 0.00 C ATOM 22 SG CYS A 2 -1.490 0.605 1.870 1.00 0.00 S ATOM 0 HA CYS A 2 -0.468 3.124 1.920 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -2.806 2.065 0.474 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.245 1.730 -0.249 1.00 0.00 H new ATOM 27 N CYS A 3 0.722 4.225 0.060 1.00 0.00 N ATOM 28 CA CYS A 3 1.453 4.960 -0.959 1.00 0.00 C ATOM 29 C CYS A 3 2.937 4.611 -0.831 1.00 0.00 C ATOM 30 O CYS A 3 3.797 5.474 -1.001 1.00 0.00 O ATOM 31 CB CYS A 3 1.209 6.466 -0.854 1.00 0.00 C ATOM 32 SG CYS A 3 1.946 7.459 -2.203 1.00 0.00 S ATOM 0 H CYS A 3 1.307 3.792 0.775 1.00 0.00 H new ATOM 0 HA CYS A 3 1.097 4.669 -1.947 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.134 6.645 -0.836 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.607 6.819 0.097 1.00 0.00 H new ATOM 0 HG CYS A 3 3.193 7.126 -2.356 1.00 0.00 H new ATOM 69 N PRO A 5 5.771 0.933 -1.920 1.00 0.00 N ATOM 70 CA PRO A 5 5.913 -0.358 -2.571 1.00 0.00 C ATOM 71 C PRO A 5 6.039 -1.481 -1.539 1.00 0.00 C ATOM 72 O PRO A 5 6.175 -2.649 -1.901 1.00 0.00 O ATOM 73 CB PRO A 5 7.144 -0.221 -3.452 1.00 0.00 C ATOM 74 CG PRO A 5 7.911 0.976 -2.914 1.00 0.00 C ATOM 75 CD PRO A 5 6.988 1.738 -1.977 1.00 0.00 C ATOM 0 HA PRO A 5 5.041 -0.627 -3.167 1.00 0.00 H new ATOM 0 HB2 PRO A 5 7.753 -1.124 -3.415 1.00 0.00 H new ATOM 0 HB3 PRO A 5 6.863 -0.069 -4.494 1.00 0.00 H new ATOM 0 HG2 PRO A 5 8.807 0.649 -2.385 1.00 0.00 H new ATOM 0 HG3 PRO A 5 8.240 1.618 -3.732 1.00 0.00 H new ATOM 0 HD2 PRO A 5 7.434 1.853 -0.989 1.00 0.00 H new ATOM 0 HD3 PRO A 5 6.782 2.741 -2.352 1.00 0.00 H new ATOM 83 N ALA A 6 5.989 -1.088 -0.275 1.00 0.00 N ATOM 84 CA ALA A 6 6.095 -2.047 0.812 1.00 0.00 C ATOM 85 C ALA A 6 4.702 -2.324 1.380 1.00 0.00 C ATOM 86 O ALA A 6 4.567 -2.977 2.413 1.00 0.00 O ATOM 87 CB ALA A 6 7.061 -1.513 1.871 1.00 0.00 C ATOM 0 H ALA A 6 5.876 -0.118 0.021 1.00 0.00 H new ATOM 0 HA ALA A 6 6.498 -2.993 0.451 1.00 0.00 H new ATOM 0 HB1 ALA A 6 7.141 -2.232 2.686 1.00 0.00 H new ATOM 0 HB2 ALA A 6 8.043 -1.361 1.424 1.00 0.00 H new ATOM 0 HB3 ALA A 6 6.688 -0.565 2.258 1.00 0.00 H new ATOM 93 N CYS A 7 3.700 -1.814 0.679 1.00 0.00 N ATOM 94 CA CYS A 7 2.321 -1.999 1.100 1.00 0.00 C ATOM 95 C CYS A 7 1.818 -3.325 0.529 1.00 0.00 C ATOM 96 O CYS A 7 0.978 -3.988 1.136 1.00 0.00 O ATOM 97 CB CYS A 7 1.438 -0.823 0.677 1.00 0.00 C ATOM 98 SG CYS A 7 0.666 0.093 2.060 1.00 0.00 S ATOM 0 H CYS A 7 3.815 -1.273 -0.178 1.00 0.00 H new ATOM 0 HA CYS A 7 2.272 -2.032 2.188 1.00 0.00 H new ATOM 0 HB2 CYS A 7 2.039 -0.128 0.090 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.650 -1.195 0.022 1.00 0.00 H new ATOM 103 N GLY A 8 2.352 -3.673 -0.633 1.00 0.00 N ATOM 104 CA GLY A 8 1.967 -4.909 -1.293 1.00 0.00 C ATOM 105 C GLY A 8 1.330 -4.627 -2.656 1.00 0.00 C ATOM 106 O GLY A 8 1.998 -4.143 -3.569 1.00 0.00 O ATOM 0 H GLY A 8 3.048 -3.121 -1.134 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.843 -5.545 -1.421 1.00 0.00 H new ATOM 0 HA3 GLY A 8 1.264 -5.457 -0.665 1.00 0.00 H new ATOM 110 N ARG A 9 0.047 -4.942 -2.750 1.00 0.00 N ATOM 111 CA ARG A 9 -0.687 -4.729 -3.986 1.00 0.00 C ATOM 112 C ARG A 9 -1.782 -3.681 -3.779 1.00 0.00 C ATOM 113 O ARG A 9 -2.592 -3.439 -4.673 1.00 0.00 O ATOM 114 CB ARG A 9 -1.323 -6.030 -4.480 1.00 0.00 C ATOM 115 CG ARG A 9 -2.448 -6.480 -3.545 1.00 0.00 C ATOM 116 CD ARG A 9 -3.284 -7.589 -4.187 1.00 0.00 C ATOM 117 NE ARG A 9 -2.790 -8.913 -3.750 1.00 0.00 N ATOM 118 CZ ARG A 9 -2.767 -9.326 -2.464 1.00 0.00 C ATOM 119 NH1 ARG A 9 -3.212 -8.519 -1.478 1.00 0.00 N ATOM 120 NH2 ARG A 9 -2.304 -10.530 -2.187 1.00 0.00 N ATOM 0 H ARG A 9 -0.503 -5.343 -1.991 1.00 0.00 H new ATOM 0 HA ARG A 9 0.021 -4.376 -4.736 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -1.717 -5.887 -5.486 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.564 -6.809 -4.543 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -2.025 -6.836 -2.606 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -3.087 -5.631 -3.304 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -4.332 -7.473 -3.909 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -3.232 -7.513 -5.273 1.00 0.00 H new ATOM 0 HE ARG A 9 -2.445 -9.554 -4.464 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -3.569 -7.590 -1.701 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -3.191 -8.838 -0.509 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -1.970 -11.133 -2.939 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -2.280 -10.857 -1.221 1.00 0.00 H new ATOM 133 N HIS A 10 -1.771 -3.086 -2.595 1.00 0.00 N ATOM 134 CA HIS A 10 -2.753 -2.069 -2.259 1.00 0.00 C ATOM 135 C HIS A 10 -2.087 -0.691 -2.264 1.00 0.00 C ATOM 136 O HIS A 10 -2.606 0.255 -1.674 1.00 0.00 O ATOM 137 CB HIS A 10 -3.437 -2.392 -0.930 1.00 0.00 C ATOM 138 CG HIS A 10 -4.946 -2.408 -1.004 1.00 0.00 C ATOM 139 ND1 HIS A 10 -5.678 -1.396 -1.601 1.00 0.00 N ATOM 140 CD2 HIS A 10 -5.851 -3.322 -0.550 1.00 0.00 C ATOM 141 CE1 HIS A 10 -6.964 -1.698 -1.504 1.00 0.00 C ATOM 142 NE2 HIS A 10 -7.069 -2.892 -0.853 1.00 0.00 N ATOM 0 H HIS A 10 -1.097 -3.289 -1.856 1.00 0.00 H new ATOM 0 HA HIS A 10 -3.541 -2.056 -3.012 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -3.090 -3.365 -0.582 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -3.128 -1.658 -0.186 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -5.616 -4.240 -0.032 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -7.785 -1.103 -1.875 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -7.941 -3.375 -0.635 1.00 0.00 H new ATOM 150 N TYR A 11 -0.947 -0.623 -2.936 1.00 0.00 N ATOM 151 CA TYR A 11 -0.205 0.623 -3.025 1.00 0.00 C ATOM 152 C TYR A 11 -0.948 1.644 -3.890 1.00 0.00 C ATOM 153 O TYR A 11 -1.134 1.430 -5.087 1.00 0.00 O ATOM 154 CB TYR A 11 1.125 0.275 -3.698 1.00 0.00 C ATOM 155 CG TYR A 11 1.796 1.457 -4.399 1.00 0.00 C ATOM 156 CD1 TYR A 11 2.602 2.318 -3.682 1.00 0.00 C ATOM 157 CD2 TYR A 11 1.595 1.663 -5.749 1.00 0.00 C ATOM 158 CE1 TYR A 11 3.234 3.430 -4.343 1.00 0.00 C ATOM 159 CE2 TYR A 11 2.226 2.776 -6.409 1.00 0.00 C ATOM 160 CZ TYR A 11 3.015 3.605 -5.674 1.00 0.00 C ATOM 161 OH TYR A 11 3.611 4.656 -6.297 1.00 0.00 O ATOM 0 H TYR A 11 -0.519 -1.410 -3.424 1.00 0.00 H new ATOM 0 HA TYR A 11 -0.072 1.061 -2.036 1.00 0.00 H new ATOM 0 HB2 TYR A 11 1.807 -0.123 -2.947 1.00 0.00 H new ATOM 0 HB3 TYR A 11 0.955 -0.518 -4.427 1.00 0.00 H new ATOM 0 HD1 TYR A 11 2.759 2.158 -2.626 1.00 0.00 H new ATOM 0 HD2 TYR A 11 0.964 0.989 -6.310 1.00 0.00 H new ATOM 0 HE1 TYR A 11 3.868 4.110 -3.794 1.00 0.00 H new ATOM 0 HE2 TYR A 11 2.076 2.949 -7.464 1.00 0.00 H new ATOM 0 HH TYR A 11 3.366 4.656 -7.246 1.00 0.00 H new