USER MOD reduce.3.24.130724 H: found=0, std=0, add=56, rem=0, adj=4 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+ 168:sc= -0.0409 (180deg=-0.263) USER MOD Single : A 11 HIS : no HE2:sc= -0.172 K(o=-0.17,f=-1.8) USER MOD ----------------------------------------------------------------- ATOM 40 N CYS A 4 -2.474 3.400 0.817 1.00 0.00 N ATOM 41 CA CYS A 4 -3.117 2.539 -0.158 1.00 0.00 C ATOM 42 C CYS A 4 -2.448 1.171 -0.187 1.00 0.00 C ATOM 43 O CYS A 4 -1.509 0.936 -0.950 1.00 0.00 O ATOM 44 CB CYS A 4 -3.067 3.190 -1.543 1.00 0.00 C ATOM 45 SG CYS A 4 -3.909 4.803 -1.634 1.00 0.00 S ATOM 0 HA CYS A 4 -4.160 2.402 0.129 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -2.025 3.319 -1.835 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -3.520 2.514 -2.268 1.00 0.00 H new ATOM 0 HG CYS A 4 -3.812 5.276 -2.841 1.00 0.00 H new ATOM 50 N CYS A 5 -2.923 0.273 0.657 1.00 0.00 N ATOM 51 CA CYS A 5 -2.360 -1.061 0.724 1.00 0.00 C ATOM 52 C CYS A 5 -2.903 -1.912 -0.418 1.00 0.00 C ATOM 53 O CYS A 5 -4.109 -1.947 -0.657 1.00 0.00 O ATOM 54 CB CYS A 5 -2.671 -1.708 2.075 1.00 0.00 C ATOM 55 SG CYS A 5 -1.394 -2.883 2.628 1.00 0.00 S ATOM 0 H CYS A 5 -3.694 0.443 1.303 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.277 -0.991 0.624 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -2.784 -0.926 2.826 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.627 -2.227 2.009 1.00 0.00 H new ATOM 60 N GLY A 6 -2.004 -2.574 -1.131 1.00 0.00 N ATOM 61 CA GLY A 6 -2.401 -3.402 -2.250 1.00 0.00 C ATOM 62 C GLY A 6 -2.381 -4.876 -1.912 1.00 0.00 C ATOM 63 O GLY A 6 -3.063 -5.321 -0.989 1.00 0.00 O ATOM 0 H GLY A 6 -1.000 -2.552 -0.952 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -3.404 -3.119 -2.570 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -1.733 -3.216 -3.091 1.00 0.00 H new ATOM 67 N TYR A 7 -1.591 -5.635 -2.661 1.00 0.00 N ATOM 68 CA TYR A 7 -1.468 -7.068 -2.449 1.00 0.00 C ATOM 69 C TYR A 7 -0.589 -7.359 -1.237 1.00 0.00 C ATOM 70 O TYR A 7 0.509 -7.899 -1.366 1.00 0.00 O ATOM 71 CB TYR A 7 -0.912 -7.764 -3.698 1.00 0.00 C ATOM 72 CG TYR A 7 -0.929 -9.275 -3.600 1.00 0.00 C ATOM 73 CD1 TYR A 7 -2.060 -9.945 -3.150 1.00 0.00 C ATOM 74 CD2 TYR A 7 0.187 -10.029 -3.941 1.00 0.00 C ATOM 75 CE1 TYR A 7 -2.081 -11.322 -3.046 1.00 0.00 C ATOM 76 CE2 TYR A 7 0.174 -11.407 -3.837 1.00 0.00 C ATOM 77 CZ TYR A 7 -0.962 -12.048 -3.389 1.00 0.00 C ATOM 78 OH TYR A 7 -0.978 -13.419 -3.276 1.00 0.00 O ATOM 0 H TYR A 7 -1.022 -5.276 -3.427 1.00 0.00 H new ATOM 0 HA TYR A 7 -2.464 -7.466 -2.256 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -1.495 -7.457 -4.566 1.00 0.00 H new ATOM 0 HB3 TYR A 7 0.112 -7.429 -3.866 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -2.938 -9.379 -2.877 1.00 0.00 H new ATOM 0 HD2 TYR A 7 1.078 -9.531 -4.293 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -2.970 -11.827 -2.698 1.00 0.00 H new ATOM 0 HE2 TYR A 7 1.050 -11.979 -4.105 1.00 0.00 H new ATOM 0 HH TYR A 7 -0.112 -13.781 -3.558 1.00 0.00 H new ATOM 88 N LYS A 8 -1.093 -6.960 -0.070 1.00 0.00 N ATOM 89 CA LYS A 8 -0.418 -7.126 1.228 1.00 0.00 C ATOM 90 C LYS A 8 0.590 -6.010 1.460 1.00 0.00 C ATOM 91 O LYS A 8 0.944 -5.706 2.597 1.00 0.00 O ATOM 92 CB LYS A 8 0.273 -8.494 1.357 1.00 0.00 C ATOM 93 CG LYS A 8 -0.654 -9.685 1.145 1.00 0.00 C ATOM 94 CD LYS A 8 -1.724 -9.773 2.220 1.00 0.00 C ATOM 95 CE LYS A 8 -2.685 -10.922 1.950 1.00 0.00 C ATOM 96 NZ LYS A 8 -1.976 -12.228 1.833 1.00 0.00 N ATOM 0 H LYS A 8 -2.001 -6.502 0.007 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.193 -7.075 1.993 1.00 0.00 H new ATOM 0 HB2 LYS A 8 1.086 -8.547 0.633 1.00 0.00 H new ATOM 0 HB3 LYS A 8 0.722 -8.569 2.347 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -1.129 -9.605 0.167 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.068 -10.604 1.141 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.254 -9.910 3.194 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -2.278 -8.835 2.263 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -3.418 -10.978 2.755 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -3.236 -10.725 1.030 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -2.670 -13.003 1.853 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -1.449 -12.258 0.937 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -1.313 -12.336 2.627 1.00 0.00 H new ATOM 110 N LEU A 9 1.049 -5.402 0.380 1.00 0.00 N ATOM 111 CA LEU A 9 2.013 -4.319 0.480 1.00 0.00 C ATOM 112 C LEU A 9 1.316 -2.973 0.545 1.00 0.00 C ATOM 113 O LEU A 9 0.617 -2.566 -0.386 1.00 0.00 O ATOM 114 CB LEU A 9 3.005 -4.340 -0.681 1.00 0.00 C ATOM 115 CG LEU A 9 4.161 -5.332 -0.537 1.00 0.00 C ATOM 116 CD1 LEU A 9 4.760 -5.263 0.861 1.00 0.00 C ATOM 117 CD2 LEU A 9 3.713 -6.749 -0.866 1.00 0.00 C ATOM 0 H LEU A 9 0.772 -5.638 -0.573 1.00 0.00 H new ATOM 0 HA LEU A 9 2.570 -4.470 1.405 1.00 0.00 H new ATOM 0 HB2 LEU A 9 2.462 -4.571 -1.597 1.00 0.00 H new ATOM 0 HB3 LEU A 9 3.420 -3.339 -0.801 1.00 0.00 H new ATOM 0 HG LEU A 9 4.934 -5.053 -1.253 1.00 0.00 H new ATOM 0 HD11 LEU A 9 5.580 -5.977 0.941 1.00 0.00 H new ATOM 0 HD12 LEU A 9 5.135 -4.257 1.047 1.00 0.00 H new ATOM 0 HD13 LEU A 9 3.994 -5.506 1.597 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.555 -7.432 -0.755 1.00 0.00 H new ATOM 0 HD22 LEU A 9 2.914 -7.045 -0.186 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.349 -6.786 -1.893 1.00 0.00 H new ATOM 129 N CYS A 10 1.524 -2.286 1.648 1.00 0.00 N ATOM 130 CA CYS A 10 0.933 -0.975 1.864 1.00 0.00 C ATOM 131 C CYS A 10 1.841 0.111 1.295 1.00 0.00 C ATOM 132 O CYS A 10 3.062 0.022 1.404 1.00 0.00 O ATOM 133 CB CYS A 10 0.691 -0.737 3.358 1.00 0.00 C ATOM 134 SG CYS A 10 -0.460 -1.915 4.155 1.00 0.00 S ATOM 0 H CYS A 10 2.104 -2.615 2.419 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.026 -0.936 1.348 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.649 -0.781 3.877 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.303 0.273 3.491 1.00 0.00 H new ATOM 139 N HIS A 11 1.247 1.132 0.685 1.00 0.00 N ATOM 140 CA HIS A 11 2.017 2.225 0.100 1.00 0.00 C ATOM 141 C HIS A 11 1.118 3.425 -0.160 1.00 0.00 C ATOM 142 O HIS A 11 0.009 3.275 -0.664 1.00 0.00 O ATOM 143 CB HIS A 11 2.715 1.780 -1.201 1.00 0.00 C ATOM 144 CG HIS A 11 1.811 1.132 -2.216 1.00 0.00 C ATOM 145 ND1 HIS A 11 0.776 1.790 -2.847 1.00 0.00 N ATOM 146 CD2 HIS A 11 1.803 -0.130 -2.707 1.00 0.00 C ATOM 147 CE1 HIS A 11 0.172 0.963 -3.682 1.00 0.00 C ATOM 148 NE2 HIS A 11 0.777 -0.208 -3.616 1.00 0.00 N ATOM 0 H HIS A 11 0.236 1.226 0.583 1.00 0.00 H new ATOM 0 HA HIS A 11 2.790 2.514 0.812 1.00 0.00 H new ATOM 0 HB2 HIS A 11 3.187 2.650 -1.659 1.00 0.00 H new ATOM 0 HB3 HIS A 11 3.512 1.081 -0.948 1.00 0.00 H new ATOM 0 HD1 HIS A 11 0.517 2.764 -2.693 1.00 0.00 H new ATOM 0 HD2 HIS A 11 2.478 -0.927 -2.434 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -0.672 1.204 -4.311 1.00 0.00 H new