USER MOD reduce.3.24.130724 H: found=0, std=0, add=56, 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 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 HIS : no HD1:sc= -1.02 K(o=-1,f=0.082) USER MOD ----------------------------------------------------------------- ATOM 40 N CYS A 4 -2.390 3.357 0.703 1.00 0.00 N ATOM 41 CA CYS A 4 -3.075 2.318 -0.040 1.00 0.00 C ATOM 42 C CYS A 4 -2.370 0.985 0.167 1.00 0.00 C ATOM 43 O CYS A 4 -1.145 0.912 0.128 1.00 0.00 O ATOM 44 CB CYS A 4 -3.116 2.695 -1.522 1.00 0.00 C ATOM 45 SG CYS A 4 -4.011 4.248 -1.858 1.00 0.00 S ATOM 0 HA CYS A 4 -4.099 2.219 0.321 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -2.095 2.787 -1.893 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -3.587 1.886 -2.081 1.00 0.00 H new ATOM 0 HG CYS A 4 -3.994 4.491 -3.135 1.00 0.00 H new ATOM 50 N CYS A 5 -3.125 -0.071 0.411 1.00 0.00 N ATOM 51 CA CYS A 5 -2.516 -1.367 0.638 1.00 0.00 C ATOM 52 C CYS A 5 -3.298 -2.473 -0.053 1.00 0.00 C ATOM 53 O CYS A 5 -4.506 -2.604 0.128 1.00 0.00 O ATOM 54 CB CYS A 5 -2.418 -1.649 2.139 1.00 0.00 C ATOM 55 SG CYS A 5 -1.302 -3.030 2.556 1.00 0.00 S ATOM 0 H CYS A 5 -4.144 -0.058 0.457 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.513 -1.347 0.212 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -2.072 -0.749 2.647 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.414 -1.870 2.524 1.00 0.00 H new ATOM 60 N GLY A 6 -2.584 -3.269 -0.835 1.00 0.00 N ATOM 61 CA GLY A 6 -3.195 -4.376 -1.540 1.00 0.00 C ATOM 62 C GLY A 6 -2.864 -5.691 -0.870 1.00 0.00 C ATOM 63 O GLY A 6 -3.277 -5.938 0.263 1.00 0.00 O ATOM 0 H GLY A 6 -1.582 -3.166 -0.995 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -4.276 -4.241 -1.570 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -2.847 -4.392 -2.573 1.00 0.00 H new ATOM 67 N TYR A 7 -2.088 -6.522 -1.555 1.00 0.00 N ATOM 68 CA TYR A 7 -1.664 -7.810 -1.015 1.00 0.00 C ATOM 69 C TYR A 7 -0.544 -7.590 0.004 1.00 0.00 C ATOM 70 O TYR A 7 0.585 -8.041 -0.182 1.00 0.00 O ATOM 71 CB TYR A 7 -1.199 -8.736 -2.146 1.00 0.00 C ATOM 72 CG TYR A 7 -0.942 -10.163 -1.709 1.00 0.00 C ATOM 73 CD1 TYR A 7 -1.858 -10.844 -0.916 1.00 0.00 C ATOM 74 CD2 TYR A 7 0.215 -10.828 -2.092 1.00 0.00 C ATOM 75 CE1 TYR A 7 -1.626 -12.146 -0.516 1.00 0.00 C ATOM 76 CE2 TYR A 7 0.454 -12.131 -1.696 1.00 0.00 C ATOM 77 CZ TYR A 7 -0.469 -12.785 -0.909 1.00 0.00 C ATOM 78 OH TYR A 7 -0.235 -14.082 -0.512 1.00 0.00 O ATOM 0 H TYR A 7 -1.737 -6.326 -2.492 1.00 0.00 H new ATOM 0 HA TYR A 7 -2.507 -8.288 -0.516 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -1.953 -8.738 -2.933 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -0.286 -8.330 -2.581 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -2.766 -10.347 -0.607 1.00 0.00 H new ATOM 0 HD2 TYR A 7 0.940 -10.319 -2.709 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -2.347 -12.661 0.101 1.00 0.00 H new ATOM 0 HE2 TYR A 7 1.360 -12.634 -2.002 1.00 0.00 H new ATOM 0 HH TYR A 7 0.623 -14.385 -0.875 1.00 0.00 H new ATOM 88 N LYS A 8 -0.877 -6.846 1.059 1.00 0.00 N ATOM 89 CA LYS A 8 0.055 -6.488 2.133 1.00 0.00 C ATOM 90 C LYS A 8 1.055 -5.429 1.683 1.00 0.00 C ATOM 91 O LYS A 8 1.846 -4.931 2.486 1.00 0.00 O ATOM 92 CB LYS A 8 0.784 -7.713 2.699 1.00 0.00 C ATOM 93 CG LYS A 8 -0.064 -8.526 3.666 1.00 0.00 C ATOM 94 CD LYS A 8 -0.677 -7.640 4.745 1.00 0.00 C ATOM 95 CE LYS A 8 0.386 -6.878 5.525 1.00 0.00 C ATOM 96 NZ LYS A 8 -0.209 -5.818 6.384 1.00 0.00 N ATOM 0 H LYS A 8 -1.815 -6.469 1.195 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.549 -6.064 2.935 1.00 0.00 H new ATOM 0 HB2 LYS A 8 1.097 -8.354 1.875 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.690 -7.384 3.209 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -0.856 -9.036 3.118 1.00 0.00 H new ATOM 0 HG3 LYS A 8 0.550 -9.297 4.131 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.367 -6.932 4.285 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -1.260 -8.254 5.431 1.00 0.00 H new ATOM 0 HE2 LYS A 8 0.950 -7.574 6.146 1.00 0.00 H new ATOM 0 HE3 LYS A 8 1.093 -6.427 4.829 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 0.547 -5.323 6.898 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -0.726 -5.139 5.790 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -0.865 -6.251 7.065 1.00 0.00 H new ATOM 110 N LEU A 9 0.995 -5.072 0.409 1.00 0.00 N ATOM 111 CA LEU A 9 1.870 -4.054 -0.152 1.00 0.00 C ATOM 112 C LEU A 9 1.342 -2.671 0.201 1.00 0.00 C ATOM 113 O LEU A 9 0.779 -1.967 -0.642 1.00 0.00 O ATOM 114 CB LEU A 9 1.966 -4.219 -1.668 1.00 0.00 C ATOM 115 CG LEU A 9 2.510 -5.570 -2.129 1.00 0.00 C ATOM 116 CD1 LEU A 9 2.383 -5.712 -3.637 1.00 0.00 C ATOM 117 CD2 LEU A 9 3.961 -5.735 -1.699 1.00 0.00 C ATOM 0 H LEU A 9 0.342 -5.477 -0.262 1.00 0.00 H new ATOM 0 HA LEU A 9 2.868 -4.168 0.270 1.00 0.00 H new ATOM 0 HB2 LEU A 9 0.975 -4.075 -2.099 1.00 0.00 H new ATOM 0 HB3 LEU A 9 2.604 -3.430 -2.066 1.00 0.00 H new ATOM 0 HG LEU A 9 1.919 -6.356 -1.659 1.00 0.00 H new ATOM 0 HD11 LEU A 9 2.776 -6.681 -3.946 1.00 0.00 H new ATOM 0 HD12 LEU A 9 1.334 -5.638 -3.922 1.00 0.00 H new ATOM 0 HD13 LEU A 9 2.948 -4.919 -4.126 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.332 -6.703 -2.036 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.564 -4.941 -2.141 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.027 -5.679 -0.612 1.00 0.00 H new ATOM 129 N CYS A 10 1.497 -2.307 1.460 1.00 0.00 N ATOM 130 CA CYS A 10 1.017 -1.027 1.956 1.00 0.00 C ATOM 131 C CYS A 10 1.961 0.101 1.550 1.00 0.00 C ATOM 132 O CYS A 10 3.168 0.022 1.769 1.00 0.00 O ATOM 133 CB CYS A 10 0.882 -1.062 3.484 1.00 0.00 C ATOM 134 SG CYS A 10 -0.238 -2.354 4.150 1.00 0.00 S ATOM 0 H CYS A 10 1.956 -2.884 2.165 1.00 0.00 H new ATOM 0 HA CYS A 10 0.038 -0.841 1.514 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.872 -1.207 3.915 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.527 -0.089 3.822 1.00 0.00 H new ATOM 139 N HIS A 11 1.397 1.146 0.954 1.00 0.00 N ATOM 140 CA HIS A 11 2.165 2.302 0.506 1.00 0.00 C ATOM 141 C HIS A 11 1.220 3.421 0.079 1.00 0.00 C ATOM 142 O HIS A 11 0.192 3.161 -0.542 1.00 0.00 O ATOM 143 CB HIS A 11 3.127 1.937 -0.647 1.00 0.00 C ATOM 144 CG HIS A 11 2.487 1.314 -1.864 1.00 0.00 C ATOM 145 ND1 HIS A 11 3.193 1.044 -3.019 1.00 0.00 N ATOM 146 CD2 HIS A 11 1.218 0.896 -2.102 1.00 0.00 C ATOM 147 CE1 HIS A 11 2.389 0.492 -3.909 1.00 0.00 C ATOM 148 NE2 HIS A 11 1.187 0.389 -3.378 1.00 0.00 N ATOM 0 H HIS A 11 0.396 1.216 0.768 1.00 0.00 H new ATOM 0 HA HIS A 11 2.774 2.646 1.342 1.00 0.00 H new ATOM 0 HB2 HIS A 11 3.651 2.841 -0.958 1.00 0.00 H new ATOM 0 HB3 HIS A 11 3.880 1.248 -0.263 1.00 0.00 H new ATOM 0 HD2 HIS A 11 0.386 0.952 -1.415 1.00 0.00 H new ATOM 0 HE1 HIS A 11 2.669 0.178 -4.904 1.00 0.00 H new ATOM 0 HE2 HIS A 11 0.367 -0.004 -3.840 1.00 0.00 H new