USER MOD reduce.3.24.130724 H: found=0, std=0, add=56, rem=0, adj=3 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 4 CYS SG : rot 180:sc= 0 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 169:sc= -0.0104 (180deg=-0.21) USER MOD Single : A 11 HIS : no HD1:sc= -0.264 K(o=-0.26,f=-1.4) USER MOD ----------------------------------------------------------------- ATOM 40 N CYS A 4 -2.376 3.497 0.886 1.00 0.00 N ATOM 41 CA CYS A 4 -2.962 2.502 0.006 1.00 0.00 C ATOM 42 C CYS A 4 -2.334 1.148 0.299 1.00 0.00 C ATOM 43 O CYS A 4 -1.165 1.079 0.668 1.00 0.00 O ATOM 44 CB CYS A 4 -2.727 2.889 -1.458 1.00 0.00 C ATOM 45 SG CYS A 4 -3.291 4.571 -1.889 1.00 0.00 S ATOM 0 HA CYS A 4 -4.037 2.449 0.180 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -1.662 2.808 -1.677 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -3.240 2.171 -2.098 1.00 0.00 H new ATOM 0 HG CYS A 4 -3.046 4.802 -3.145 1.00 0.00 H new ATOM 50 N CYS A 5 -3.084 0.070 0.152 1.00 0.00 N ATOM 51 CA CYS A 5 -2.525 -1.241 0.426 1.00 0.00 C ATOM 52 C CYS A 5 -3.274 -2.329 -0.323 1.00 0.00 C ATOM 53 O CYS A 5 -4.503 -2.331 -0.383 1.00 0.00 O ATOM 54 CB CYS A 5 -2.539 -1.534 1.929 1.00 0.00 C ATOM 55 SG CYS A 5 -1.446 -2.911 2.410 1.00 0.00 S ATOM 0 H CYS A 5 -4.059 0.074 -0.148 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.492 -1.236 0.078 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -2.239 -0.636 2.469 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.559 -1.765 2.237 1.00 0.00 H new ATOM 60 N GLY A 6 -2.511 -3.253 -0.886 1.00 0.00 N ATOM 61 CA GLY A 6 -3.085 -4.359 -1.622 1.00 0.00 C ATOM 62 C GLY A 6 -2.751 -5.679 -0.964 1.00 0.00 C ATOM 63 O GLY A 6 -3.185 -5.949 0.155 1.00 0.00 O ATOM 0 H GLY A 6 -1.492 -3.255 -0.845 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -4.167 -4.240 -1.679 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -2.710 -4.353 -2.645 1.00 0.00 H new ATOM 67 N TYR A 7 -1.957 -6.494 -1.644 1.00 0.00 N ATOM 68 CA TYR A 7 -1.542 -7.785 -1.109 1.00 0.00 C ATOM 69 C TYR A 7 -0.429 -7.586 -0.078 1.00 0.00 C ATOM 70 O TYR A 7 0.703 -8.022 -0.277 1.00 0.00 O ATOM 71 CB TYR A 7 -1.078 -8.716 -2.236 1.00 0.00 C ATOM 72 CG TYR A 7 -0.795 -10.132 -1.778 1.00 0.00 C ATOM 73 CD1 TYR A 7 -1.697 -10.813 -0.968 1.00 0.00 C ATOM 74 CD2 TYR A 7 0.375 -10.783 -2.149 1.00 0.00 C ATOM 75 CE1 TYR A 7 -1.440 -12.102 -0.541 1.00 0.00 C ATOM 76 CE2 TYR A 7 0.640 -12.072 -1.725 1.00 0.00 C ATOM 77 CZ TYR A 7 -0.271 -12.726 -0.921 1.00 0.00 C ATOM 78 OH TYR A 7 -0.011 -14.007 -0.493 1.00 0.00 O ATOM 0 H TYR A 7 -1.586 -6.284 -2.571 1.00 0.00 H new ATOM 0 HA TYR A 7 -2.396 -8.253 -0.619 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -1.842 -8.741 -3.013 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -0.177 -8.303 -2.689 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -2.613 -10.327 -0.668 1.00 0.00 H new ATOM 0 HD2 TYR A 7 1.089 -10.274 -2.779 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -2.151 -12.618 0.087 1.00 0.00 H new ATOM 0 HE2 TYR A 7 1.555 -12.564 -2.021 1.00 0.00 H new ATOM 0 HH TYR A 7 0.853 -14.302 -0.850 1.00 0.00 H new ATOM 88 N LYS A 8 -0.775 -6.886 1.005 1.00 0.00 N ATOM 89 CA LYS A 8 0.154 -6.567 2.103 1.00 0.00 C ATOM 90 C LYS A 8 1.125 -5.458 1.699 1.00 0.00 C ATOM 91 O LYS A 8 1.892 -4.957 2.521 1.00 0.00 O ATOM 92 CB LYS A 8 0.930 -7.808 2.570 1.00 0.00 C ATOM 93 CG LYS A 8 0.042 -8.954 3.034 1.00 0.00 C ATOM 94 CD LYS A 8 -0.790 -8.571 4.247 1.00 0.00 C ATOM 95 CE LYS A 8 -1.728 -9.697 4.657 1.00 0.00 C ATOM 96 NZ LYS A 8 -0.991 -10.956 4.957 1.00 0.00 N ATOM 0 H LYS A 8 -1.716 -6.519 1.150 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.450 -6.213 2.939 1.00 0.00 H new ATOM 0 HB2 LYS A 8 1.561 -8.158 1.753 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.594 -7.523 3.386 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -0.619 -9.254 2.221 1.00 0.00 H new ATOM 0 HG3 LYS A 8 0.661 -9.818 3.276 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -0.130 -8.324 5.079 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -1.370 -7.676 4.024 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -2.298 -9.393 5.535 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.447 -9.879 3.858 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -1.636 -11.637 5.407 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -0.622 -11.361 4.073 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -0.200 -10.750 5.600 1.00 0.00 H new ATOM 110 N LEU A 9 1.079 -5.078 0.431 1.00 0.00 N ATOM 111 CA LEU A 9 1.939 -4.030 -0.099 1.00 0.00 C ATOM 112 C LEU A 9 1.389 -2.656 0.259 1.00 0.00 C ATOM 113 O LEU A 9 0.873 -1.933 -0.596 1.00 0.00 O ATOM 114 CB LEU A 9 2.066 -4.173 -1.616 1.00 0.00 C ATOM 115 CG LEU A 9 2.643 -5.507 -2.084 1.00 0.00 C ATOM 116 CD1 LEU A 9 2.543 -5.633 -3.596 1.00 0.00 C ATOM 117 CD2 LEU A 9 4.088 -5.649 -1.632 1.00 0.00 C ATOM 0 H LEU A 9 0.447 -5.486 -0.258 1.00 0.00 H new ATOM 0 HA LEU A 9 2.928 -4.131 0.348 1.00 0.00 H new ATOM 0 HB2 LEU A 9 1.081 -4.041 -2.064 1.00 0.00 H new ATOM 0 HB3 LEU A 9 2.697 -3.368 -1.992 1.00 0.00 H new ATOM 0 HG LEU A 9 2.060 -6.310 -1.634 1.00 0.00 H new ATOM 0 HD11 LEU A 9 2.959 -6.590 -3.910 1.00 0.00 H new ATOM 0 HD12 LEU A 9 1.497 -5.576 -3.897 1.00 0.00 H new ATOM 0 HD13 LEU A 9 3.101 -4.823 -4.066 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.484 -6.605 -1.974 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.682 -4.839 -2.054 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.135 -5.605 -0.544 1.00 0.00 H new ATOM 129 N CYS A 10 1.485 -2.313 1.530 1.00 0.00 N ATOM 130 CA CYS A 10 0.988 -1.035 2.017 1.00 0.00 C ATOM 131 C CYS A 10 1.964 0.088 1.671 1.00 0.00 C ATOM 132 O CYS A 10 3.154 0.005 1.971 1.00 0.00 O ATOM 133 CB CYS A 10 0.764 -1.083 3.532 1.00 0.00 C ATOM 134 SG CYS A 10 -0.527 -2.251 4.099 1.00 0.00 S ATOM 0 H CYS A 10 1.904 -2.903 2.249 1.00 0.00 H new ATOM 0 HA CYS A 10 0.034 -0.836 1.528 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.706 -1.347 4.013 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.501 -0.082 3.875 1.00 0.00 H new ATOM 139 N HIS A 11 1.443 1.132 1.033 1.00 0.00 N ATOM 140 CA HIS A 11 2.232 2.292 0.625 1.00 0.00 C ATOM 141 C HIS A 11 1.316 3.311 -0.040 1.00 0.00 C ATOM 142 O HIS A 11 0.341 2.930 -0.684 1.00 0.00 O ATOM 143 CB HIS A 11 3.366 1.890 -0.341 1.00 0.00 C ATOM 144 CG HIS A 11 2.906 1.344 -1.667 1.00 0.00 C ATOM 145 ND1 HIS A 11 2.336 2.124 -2.658 1.00 0.00 N ATOM 146 CD2 HIS A 11 2.930 0.082 -2.157 1.00 0.00 C ATOM 147 CE1 HIS A 11 2.034 1.365 -3.693 1.00 0.00 C ATOM 148 NE2 HIS A 11 2.384 0.122 -3.416 1.00 0.00 N ATOM 0 H HIS A 11 0.456 1.198 0.783 1.00 0.00 H new ATOM 0 HA HIS A 11 2.692 2.728 1.512 1.00 0.00 H new ATOM 0 HB2 HIS A 11 3.995 2.761 -0.522 1.00 0.00 H new ATOM 0 HB3 HIS A 11 3.991 1.142 0.147 1.00 0.00 H new ATOM 0 HD2 HIS A 11 3.309 -0.794 -1.651 1.00 0.00 H new ATOM 0 HE1 HIS A 11 1.578 1.703 -4.612 1.00 0.00 H new ATOM 0 HE2 HIS A 11 2.267 -0.679 -4.037 1.00 0.00 H new