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+ 150:sc= -0.339 (180deg=-2.71!) USER MOD Single : A 11 HIS : no HD1:sc= -0.315 K(o=-0.32,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 40 N CYS A 4 -2.452 3.203 0.918 1.00 0.00 N ATOM 41 CA CYS A 4 -3.264 2.206 0.245 1.00 0.00 C ATOM 42 C CYS A 4 -2.483 0.904 0.113 1.00 0.00 C ATOM 43 O CYS A 4 -1.373 0.884 -0.429 1.00 0.00 O ATOM 44 CB CYS A 4 -3.688 2.704 -1.144 1.00 0.00 C ATOM 45 SG CYS A 4 -4.896 4.074 -1.135 1.00 0.00 S ATOM 0 HA CYS A 4 -4.160 2.029 0.839 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -2.799 3.027 -1.685 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -4.113 1.868 -1.699 1.00 0.00 H new ATOM 0 HG CYS A 4 -5.178 4.412 -2.358 1.00 0.00 H new ATOM 50 N CYS A 5 -3.052 -0.179 0.612 1.00 0.00 N ATOM 51 CA CYS A 5 -2.400 -1.476 0.542 1.00 0.00 C ATOM 52 C CYS A 5 -2.763 -2.173 -0.764 1.00 0.00 C ATOM 53 O CYS A 5 -3.936 -2.398 -1.051 1.00 0.00 O ATOM 54 CB CYS A 5 -2.799 -2.331 1.746 1.00 0.00 C ATOM 55 SG CYS A 5 -2.517 -1.513 3.354 1.00 0.00 S ATOM 0 H CYS A 5 -3.963 -0.187 1.070 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.319 -1.335 0.567 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.854 -2.592 1.661 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.237 -3.264 1.720 1.00 0.00 H new ATOM 60 N GLY A 6 -1.750 -2.499 -1.556 1.00 0.00 N ATOM 61 CA GLY A 6 -1.976 -3.156 -2.829 1.00 0.00 C ATOM 62 C GLY A 6 -1.921 -4.666 -2.720 1.00 0.00 C ATOM 63 O GLY A 6 -2.644 -5.267 -1.925 1.00 0.00 O ATOM 0 H GLY A 6 -0.770 -2.319 -1.338 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -2.949 -2.858 -3.220 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -1.227 -2.819 -3.546 1.00 0.00 H new ATOM 67 N TYR A 7 -1.050 -5.274 -3.519 1.00 0.00 N ATOM 68 CA TYR A 7 -0.867 -6.723 -3.533 1.00 0.00 C ATOM 69 C TYR A 7 -0.119 -7.174 -2.281 1.00 0.00 C ATOM 70 O TYR A 7 1.012 -7.656 -2.349 1.00 0.00 O ATOM 71 CB TYR A 7 -0.108 -7.146 -4.797 1.00 0.00 C ATOM 72 CG TYR A 7 -0.085 -8.644 -5.031 1.00 0.00 C ATOM 73 CD1 TYR A 7 -1.241 -9.405 -4.908 1.00 0.00 C ATOM 74 CD2 TYR A 7 1.093 -9.293 -5.379 1.00 0.00 C ATOM 75 CE1 TYR A 7 -1.223 -10.770 -5.123 1.00 0.00 C ATOM 76 CE2 TYR A 7 1.119 -10.657 -5.597 1.00 0.00 C ATOM 77 CZ TYR A 7 -0.041 -11.391 -5.468 1.00 0.00 C ATOM 78 OH TYR A 7 -0.020 -12.749 -5.685 1.00 0.00 O ATOM 0 H TYR A 7 -0.450 -4.776 -4.176 1.00 0.00 H new ATOM 0 HA TYR A 7 -1.846 -7.202 -3.539 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -0.563 -6.661 -5.661 1.00 0.00 H new ATOM 0 HB3 TYR A 7 0.918 -6.783 -4.731 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -2.169 -8.922 -4.640 1.00 0.00 H new ATOM 0 HD2 TYR A 7 2.004 -8.722 -5.481 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -2.130 -11.347 -5.021 1.00 0.00 H new ATOM 0 HE2 TYR A 7 2.043 -11.146 -5.867 1.00 0.00 H new ATOM 0 HH TYR A 7 0.889 -13.029 -5.921 1.00 0.00 H new ATOM 88 N LYS A 8 -0.765 -6.976 -1.141 1.00 0.00 N ATOM 89 CA LYS A 8 -0.205 -7.322 0.161 1.00 0.00 C ATOM 90 C LYS A 8 1.003 -6.437 0.453 1.00 0.00 C ATOM 91 O LYS A 8 2.014 -6.890 0.995 1.00 0.00 O ATOM 92 CB LYS A 8 0.176 -8.811 0.214 1.00 0.00 C ATOM 93 CG LYS A 8 -0.299 -9.530 1.472 1.00 0.00 C ATOM 94 CD LYS A 8 0.447 -9.077 2.722 1.00 0.00 C ATOM 95 CE LYS A 8 1.805 -9.760 2.865 1.00 0.00 C ATOM 96 NZ LYS A 8 2.776 -9.330 1.821 1.00 0.00 N ATOM 0 H LYS A 8 -1.699 -6.568 -1.091 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.960 -7.148 0.928 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.242 -9.313 -0.658 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.260 -8.900 0.145 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -1.366 -9.353 1.606 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.167 -10.604 1.344 1.00 0.00 H new ATOM 0 HD2 LYS A 8 0.588 -7.997 2.687 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -0.159 -9.291 3.602 1.00 0.00 H new ATOM 0 HE2 LYS A 8 2.216 -9.540 3.850 1.00 0.00 H new ATOM 0 HE3 LYS A 8 1.672 -10.840 2.809 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 3.742 -9.380 2.204 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 2.698 -9.957 0.995 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 2.567 -8.352 1.534 1.00 0.00 H new ATOM 110 N LEU A 9 0.878 -5.169 0.090 1.00 0.00 N ATOM 111 CA LEU A 9 1.934 -4.192 0.301 1.00 0.00 C ATOM 112 C LEU A 9 1.326 -2.803 0.433 1.00 0.00 C ATOM 113 O LEU A 9 0.797 -2.248 -0.534 1.00 0.00 O ATOM 114 CB LEU A 9 2.933 -4.222 -0.861 1.00 0.00 C ATOM 115 CG LEU A 9 4.108 -3.249 -0.736 1.00 0.00 C ATOM 116 CD1 LEU A 9 4.970 -3.599 0.468 1.00 0.00 C ATOM 117 CD2 LEU A 9 4.938 -3.255 -2.010 1.00 0.00 C ATOM 0 H LEU A 9 0.044 -4.790 -0.358 1.00 0.00 H new ATOM 0 HA LEU A 9 2.467 -4.441 1.219 1.00 0.00 H new ATOM 0 HB2 LEU A 9 3.328 -5.234 -0.953 1.00 0.00 H new ATOM 0 HB3 LEU A 9 2.398 -4.003 -1.785 1.00 0.00 H new ATOM 0 HG LEU A 9 3.710 -2.245 -0.588 1.00 0.00 H new ATOM 0 HD11 LEU A 9 5.799 -2.895 0.539 1.00 0.00 H new ATOM 0 HD12 LEU A 9 4.368 -3.543 1.375 1.00 0.00 H new ATOM 0 HD13 LEU A 9 5.361 -4.610 0.354 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.770 -2.558 -1.906 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.325 -4.258 -2.187 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.315 -2.953 -2.852 1.00 0.00 H new ATOM 129 N CYS A 10 1.390 -2.256 1.631 1.00 0.00 N ATOM 130 CA CYS A 10 0.837 -0.941 1.899 1.00 0.00 C ATOM 131 C CYS A 10 1.825 0.150 1.510 1.00 0.00 C ATOM 132 O CYS A 10 3.022 0.041 1.767 1.00 0.00 O ATOM 133 CB CYS A 10 0.452 -0.831 3.374 1.00 0.00 C ATOM 134 SG CYS A 10 -0.675 -2.152 3.932 1.00 0.00 S ATOM 0 H CYS A 10 1.822 -2.704 2.439 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.060 -0.806 1.294 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.357 -0.856 3.981 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.020 0.136 3.547 1.00 0.00 H new ATOM 139 N HIS A 11 1.314 1.195 0.875 1.00 0.00 N ATOM 140 CA HIS A 11 2.133 2.315 0.426 1.00 0.00 C ATOM 141 C HIS A 11 1.236 3.509 0.147 1.00 0.00 C ATOM 142 O HIS A 11 0.033 3.335 -0.023 1.00 0.00 O ATOM 143 CB HIS A 11 2.924 1.940 -0.840 1.00 0.00 C ATOM 144 CG HIS A 11 2.070 1.488 -1.995 1.00 0.00 C ATOM 145 ND1 HIS A 11 1.204 2.324 -2.678 1.00 0.00 N ATOM 146 CD2 HIS A 11 1.946 0.271 -2.576 1.00 0.00 C ATOM 147 CE1 HIS A 11 0.589 1.639 -3.623 1.00 0.00 C ATOM 148 NE2 HIS A 11 1.021 0.393 -3.583 1.00 0.00 N ATOM 0 H HIS A 11 0.322 1.292 0.656 1.00 0.00 H new ATOM 0 HA HIS A 11 2.848 2.568 1.209 1.00 0.00 H new ATOM 0 HB2 HIS A 11 3.513 2.802 -1.154 1.00 0.00 H new ATOM 0 HB3 HIS A 11 3.628 1.146 -0.592 1.00 0.00 H new ATOM 0 HD2 HIS A 11 2.476 -0.628 -2.299 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -0.144 2.032 -4.312 1.00 0.00 H new ATOM 0 HE2 HIS A 11 0.717 -0.359 -4.201 1.00 0.00 H new