USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 94 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 1 ASP N :NH3+ 173:sc=-0.00957 (180deg=-0.106) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= 0 X(o=0,f=-0.033) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -2.555 -3.528 3.376 1.00 99.99 N ATOM 2 CA ASP A 1 -4.030 -3.698 3.471 1.00 99.99 C ATOM 3 C ASP A 1 -4.681 -3.025 2.263 1.00 99.99 C ATOM 4 O ASP A 1 -4.923 -3.695 1.256 1.00 99.99 O ATOM 5 CB ASP A 1 -4.517 -3.239 4.893 1.00 99.99 C ATOM 6 CG ASP A 1 -5.982 -3.609 5.183 1.00 99.99 C ATOM 7 OD1 ASP A 1 -6.267 -4.822 5.378 1.00 99.99 O ATOM 8 OD2 ASP A 1 -6.831 -2.675 5.231 1.00 99.99 O ATOM 0 H1 ASP A 1 -2.109 -3.876 4.248 1.00 99.99 H new ATOM 0 H2 ASP A 1 -2.195 -4.068 2.563 1.00 99.99 H new ATOM 0 H3 ASP A 1 -2.329 -2.521 3.250 1.00 99.99 H new ATOM 0 HA ASP A 1 -4.344 -4.740 3.409 1.00 99.99 H new ATOM 0 HB2 ASP A 1 -3.878 -3.691 5.652 1.00 99.99 H new ATOM 0 HB3 ASP A 1 -4.398 -2.159 4.979 1.00 99.99 H new ATOM 15 N LYS A 2 -4.963 -1.681 2.339 1.00 99.99 N ATOM 16 CA LYS A 2 -5.560 -0.821 1.322 1.00 99.99 C ATOM 17 C LYS A 2 -4.608 0.374 1.159 1.00 99.99 C ATOM 18 O LYS A 2 -3.881 0.423 0.169 1.00 99.99 O ATOM 19 CB LYS A 2 -7.059 -0.461 1.648 1.00 99.99 C ATOM 20 CG LYS A 2 -7.927 0.171 0.519 1.00 99.99 C ATOM 21 CD LYS A 2 -7.734 1.689 0.268 1.00 99.99 C ATOM 22 CE LYS A 2 -8.685 2.308 -0.773 1.00 99.99 C ATOM 23 NZ LYS A 2 -8.398 3.753 -0.955 1.00 99.99 N ATOM 0 H LYS A 2 -4.753 -1.156 3.188 1.00 99.99 H new ATOM 0 HA LYS A 2 -5.653 -1.324 0.360 1.00 99.99 H new ATOM 0 HB2 LYS A 2 -7.556 -1.373 1.979 1.00 99.99 H new ATOM 0 HB3 LYS A 2 -7.060 0.227 2.493 1.00 99.99 H new ATOM 0 HG2 LYS A 2 -7.717 -0.358 -0.410 1.00 99.99 H new ATOM 0 HG3 LYS A 2 -8.976 -0.005 0.756 1.00 99.99 H new ATOM 0 HD2 LYS A 2 -7.863 2.216 1.213 1.00 99.99 H new ATOM 0 HD3 LYS A 2 -6.707 1.860 -0.055 1.00 99.99 H new ATOM 0 HE2 LYS A 2 -8.577 1.788 -1.725 1.00 99.99 H new ATOM 0 HE3 LYS A 2 -9.718 2.175 -0.453 1.00 99.99 H new ATOM 0 HZ1 LYS A 2 -9.050 4.150 -1.661 1.00 99.99 H new ATOM 0 HZ2 LYS A 2 -8.524 4.249 -0.049 1.00 99.99 H new ATOM 0 HZ3 LYS A 2 -7.418 3.874 -1.282 1.00 99.99 H new ATOM 37 N ASN A 3 -4.623 1.343 2.125 1.00 99.99 N ATOM 38 CA ASN A 3 -3.768 2.504 2.173 1.00 99.99 C ATOM 39 C ASN A 3 -2.415 2.047 2.696 1.00 99.99 C ATOM 40 O ASN A 3 -1.432 2.582 2.174 1.00 99.99 O ATOM 41 CB ASN A 3 -4.350 3.712 2.990 1.00 99.99 C ATOM 42 CG ASN A 3 -5.647 4.260 2.353 1.00 99.99 C ATOM 43 OD1 ASN A 3 -6.750 3.999 2.851 1.00 99.99 O ATOM 44 ND2 ASN A 3 -5.499 5.036 1.239 1.00 99.99 N ATOM 0 H ASN A 3 -5.271 1.306 2.912 1.00 99.99 H new ATOM 0 HA ASN A 3 -3.679 2.911 1.166 1.00 99.99 H new ATOM 0 HB2 ASN A 3 -4.552 3.396 4.013 1.00 99.99 H new ATOM 0 HB3 ASN A 3 -3.606 4.507 3.043 1.00 99.99 H new ATOM 0 HD21 ASN A 3 -6.320 5.430 0.779 1.00 99.99 H new ATOM 0 HD22 ASN A 3 -4.568 5.222 0.867 1.00 99.99 H new ATOM 51 N PRO A 4 -2.249 1.071 3.670 1.00 99.99 N ATOM 52 CA PRO A 4 -0.952 0.389 3.958 1.00 99.99 C ATOM 53 C PRO A 4 -0.306 -0.484 2.849 1.00 99.99 C ATOM 54 O PRO A 4 0.900 -0.728 2.949 1.00 99.99 O ATOM 55 CB PRO A 4 -1.242 -0.462 5.223 1.00 99.99 C ATOM 56 CG PRO A 4 -2.353 0.296 5.949 1.00 99.99 C ATOM 57 CD PRO A 4 -3.191 0.856 4.796 1.00 99.99 C ATOM 0 HA PRO A 4 -0.194 1.165 4.067 1.00 99.99 H new ATOM 0 HB2 PRO A 4 -1.558 -1.471 4.958 1.00 99.99 H new ATOM 0 HB3 PRO A 4 -0.354 -0.559 5.848 1.00 99.99 H new ATOM 0 HG2 PRO A 4 -2.938 -0.362 6.592 1.00 99.99 H new ATOM 0 HG3 PRO A 4 -1.955 1.089 6.582 1.00 99.99 H new ATOM 0 HD2 PRO A 4 -3.982 0.160 4.515 1.00 99.99 H new ATOM 0 HD3 PRO A 4 -3.675 1.790 5.083 1.00 99.99 H new ATOM 65 N PHE A 5 -1.085 -0.885 1.797 1.00 99.99 N ATOM 66 CA PHE A 5 -0.646 -1.458 0.543 1.00 99.99 C ATOM 67 C PHE A 5 0.031 -0.343 -0.267 1.00 99.99 C ATOM 68 O PHE A 5 1.068 -0.611 -0.871 1.00 99.99 O ATOM 69 CB PHE A 5 -1.819 -2.228 -0.185 1.00 99.99 C ATOM 70 CG PHE A 5 -1.760 -2.305 -1.710 1.00 99.99 C ATOM 71 CD1 PHE A 5 -0.680 -2.934 -2.362 1.00 99.99 C ATOM 72 CD2 PHE A 5 -2.722 -1.622 -2.485 1.00 99.99 C ATOM 73 CE1 PHE A 5 -0.526 -2.808 -3.746 1.00 99.99 C ATOM 74 CE2 PHE A 5 -2.577 -1.519 -3.871 1.00 99.99 C ATOM 75 CZ PHE A 5 -1.465 -2.087 -4.494 1.00 99.99 C ATOM 0 H PHE A 5 -2.101 -0.798 1.835 1.00 99.99 H new ATOM 0 HA PHE A 5 0.098 -2.240 0.692 1.00 99.99 H new ATOM 0 HB2 PHE A 5 -1.848 -3.246 0.204 1.00 99.99 H new ATOM 0 HB3 PHE A 5 -2.760 -1.753 0.094 1.00 99.99 H new ATOM 0 HD1 PHE A 5 0.030 -3.514 -1.791 1.00 99.99 H new ATOM 0 HD2 PHE A 5 -3.578 -1.175 -2.002 1.00 99.99 H new ATOM 0 HE1 PHE A 5 0.318 -3.267 -4.239 1.00 99.99 H new ATOM 0 HE2 PHE A 5 -3.322 -1.002 -4.457 1.00 99.99 H new ATOM 0 HZ PHE A 5 -1.328 -1.970 -5.559 1.00 99.99 H new ATOM 85 N LYS A 6 -0.557 0.894 -0.332 1.00 99.99 N ATOM 86 CA LYS A 6 -0.032 2.050 -1.061 1.00 99.99 C ATOM 87 C LYS A 6 1.297 2.515 -0.466 1.00 99.99 C ATOM 88 O LYS A 6 2.191 2.898 -1.222 1.00 99.99 O ATOM 89 CB LYS A 6 -1.033 3.256 -1.201 1.00 99.99 C ATOM 90 CG LYS A 6 -2.436 2.959 -1.814 1.00 99.99 C ATOM 91 CD LYS A 6 -2.497 2.169 -3.146 1.00 99.99 C ATOM 92 CE LYS A 6 -1.908 2.868 -4.385 1.00 99.99 C ATOM 93 NZ LYS A 6 -2.022 1.997 -5.579 1.00 99.99 N ATOM 0 H LYS A 6 -1.436 1.098 0.143 1.00 99.99 H new ATOM 0 HA LYS A 6 0.128 1.692 -2.078 1.00 99.99 H new ATOM 0 HB2 LYS A 6 -1.183 3.686 -0.211 1.00 99.99 H new ATOM 0 HB3 LYS A 6 -0.554 4.022 -1.812 1.00 99.99 H new ATOM 0 HG2 LYS A 6 -3.014 2.408 -1.072 1.00 99.99 H new ATOM 0 HG3 LYS A 6 -2.941 3.912 -1.968 1.00 99.99 H new ATOM 0 HD2 LYS A 6 -1.973 1.223 -3.006 1.00 99.99 H new ATOM 0 HD3 LYS A 6 -3.540 1.929 -3.353 1.00 99.99 H new ATOM 0 HE2 LYS A 6 -2.431 3.808 -4.562 1.00 99.99 H new ATOM 0 HE3 LYS A 6 -0.861 3.115 -4.207 1.00 99.99 H new ATOM 0 HZ1 LYS A 6 -1.620 2.485 -6.404 1.00 99.99 H new ATOM 0 HZ2 LYS A 6 -1.503 1.111 -5.413 1.00 99.99 H new ATOM 0 HZ3 LYS A 6 -3.024 1.783 -5.758 1.00 99.99 H new ATOM 107 N GLU A 7 1.446 2.462 0.896 1.00 99.99 N ATOM 108 CA GLU A 7 2.638 2.741 1.681 1.00 99.99 C ATOM 109 C GLU A 7 3.746 1.740 1.327 1.00 99.99 C ATOM 110 O GLU A 7 4.899 2.156 1.224 1.00 99.99 O ATOM 111 CB GLU A 7 2.315 2.753 3.222 1.00 99.99 C ATOM 112 CG GLU A 7 3.413 3.246 4.207 1.00 99.99 C ATOM 113 CD GLU A 7 3.793 4.715 3.992 1.00 99.99 C ATOM 114 OE1 GLU A 7 4.648 4.991 3.104 1.00 99.99 O ATOM 115 OE2 GLU A 7 3.245 5.581 4.726 1.00 99.99 O ATOM 0 H GLU A 7 0.662 2.201 1.494 1.00 99.99 H new ATOM 0 HA GLU A 7 2.999 3.739 1.433 1.00 99.99 H new ATOM 0 HB2 GLU A 7 1.433 3.375 3.371 1.00 99.99 H new ATOM 0 HB3 GLU A 7 2.042 1.738 3.511 1.00 99.99 H new ATOM 0 HG2 GLU A 7 3.062 3.113 5.230 1.00 99.99 H new ATOM 0 HG3 GLU A 7 4.302 2.626 4.092 1.00 99.99 H new ATOM 122 N LEU A 8 3.400 0.434 1.149 1.00 99.99 N ATOM 123 CA LEU A 8 4.282 -0.684 0.857 1.00 99.99 C ATOM 124 C LEU A 8 4.891 -0.501 -0.530 1.00 99.99 C ATOM 125 O LEU A 8 6.103 -0.672 -0.680 1.00 99.99 O ATOM 126 CB LEU A 8 3.526 -2.046 1.049 1.00 99.99 C ATOM 127 CG LEU A 8 4.281 -3.400 0.805 1.00 99.99 C ATOM 128 CD1 LEU A 8 5.567 -3.573 1.660 1.00 99.99 C ATOM 129 CD2 LEU A 8 3.325 -4.610 0.951 1.00 99.99 C ATOM 0 H LEU A 8 2.426 0.137 1.215 1.00 99.99 H new ATOM 0 HA LEU A 8 5.112 -0.710 1.563 1.00 99.99 H new ATOM 0 HB2 LEU A 8 3.146 -2.065 2.070 1.00 99.99 H new ATOM 0 HB3 LEU A 8 2.660 -2.033 0.387 1.00 99.99 H new ATOM 0 HG LEU A 8 4.630 -3.362 -0.227 1.00 99.99 H new ATOM 0 HD11 LEU A 8 6.029 -4.534 1.432 1.00 99.99 H new ATOM 0 HD12 LEU A 8 6.267 -2.770 1.430 1.00 99.99 H new ATOM 0 HD13 LEU A 8 5.308 -3.537 2.718 1.00 99.99 H new ATOM 0 HD21 LEU A 8 3.877 -5.533 0.776 1.00 99.99 H new ATOM 0 HD22 LEU A 8 2.906 -4.623 1.957 1.00 99.99 H new ATOM 0 HD23 LEU A 8 2.518 -4.526 0.223 1.00 99.99 H new ATOM 141 N LYS A 9 4.047 -0.177 -1.551 1.00 99.99 N ATOM 142 CA LYS A 9 4.387 -0.137 -2.960 1.00 99.99 C ATOM 143 C LYS A 9 5.232 1.107 -3.203 1.00 99.99 C ATOM 144 O LYS A 9 6.340 0.990 -3.739 1.00 99.99 O ATOM 145 CB LYS A 9 3.100 -0.228 -3.868 1.00 99.99 C ATOM 146 CG LYS A 9 3.294 -0.390 -5.405 1.00 99.99 C ATOM 147 CD LYS A 9 4.136 -1.596 -5.895 1.00 99.99 C ATOM 148 CE LYS A 9 3.544 -2.994 -5.639 1.00 99.99 C ATOM 149 NZ LYS A 9 4.451 -4.053 -6.147 1.00 99.99 N ATOM 0 H LYS A 9 3.072 0.071 -1.381 1.00 99.99 H new ATOM 0 HA LYS A 9 4.978 -1.009 -3.242 1.00 99.99 H new ATOM 0 HB2 LYS A 9 2.504 -1.070 -3.517 1.00 99.99 H new ATOM 0 HB3 LYS A 9 2.510 0.673 -3.700 1.00 99.99 H new ATOM 0 HG2 LYS A 9 2.308 -0.460 -5.863 1.00 99.99 H new ATOM 0 HG3 LYS A 9 3.758 0.521 -5.784 1.00 99.99 H new ATOM 0 HD2 LYS A 9 4.299 -1.485 -6.967 1.00 99.99 H new ATOM 0 HD3 LYS A 9 5.114 -1.546 -5.417 1.00 99.99 H new ATOM 0 HE2 LYS A 9 3.378 -3.133 -4.571 1.00 99.99 H new ATOM 0 HE3 LYS A 9 2.572 -3.077 -6.126 1.00 99.99 H new ATOM 0 HZ1 LYS A 9 4.031 -4.987 -5.964 1.00 99.99 H new ATOM 0 HZ2 LYS A 9 4.589 -3.930 -7.171 1.00 99.99 H new ATOM 0 HZ3 LYS A 9 5.369 -3.985 -5.663 1.00 99.99 H new ATOM 163 N GLY A 10 4.691 2.295 -2.826 1.00 99.99 N ATOM 164 CA GLY A 10 5.189 3.596 -3.173 1.00 99.99 C ATOM 165 C GLY A 10 6.378 3.903 -2.324 1.00 99.99 C ATOM 166 O GLY A 10 7.453 4.190 -2.856 1.00 99.99 O ATOM 0 H GLY A 10 3.855 2.343 -2.243 1.00 99.99 H new ATOM 0 HA2 GLY A 10 5.462 3.626 -4.228 1.00 99.99 H new ATOM 0 HA3 GLY A 10 4.415 4.348 -3.023 1.00 99.99 H new ATOM 170 N GLY A 11 6.157 3.900 -0.979 1.00 99.99 N ATOM 171 CA GLY A 11 7.052 4.432 0.023 1.00 99.99 C ATOM 172 C GLY A 11 8.214 3.516 0.190 1.00 99.99 C ATOM 173 O GLY A 11 9.366 3.934 0.041 1.00 99.99 O ATOM 0 H GLY A 11 5.308 3.505 -0.574 1.00 99.99 H new ATOM 0 HA2 GLY A 11 7.397 5.423 -0.272 1.00 99.99 H new ATOM 0 HA3 GLY A 11 6.526 4.546 0.971 1.00 99.99 H new ATOM 177 N CYS A 12 7.917 2.233 0.538 1.00 99.99 N ATOM 178 CA CYS A 12 8.876 1.211 0.972 1.00 99.99 C ATOM 179 C CYS A 12 9.587 0.559 -0.239 1.00 99.99 C ATOM 180 O CYS A 12 10.848 0.618 -0.263 1.00 99.99 O ATOM 181 CB CYS A 12 8.249 0.098 1.864 1.00 99.99 C ATOM 182 SG CYS A 12 7.404 0.724 3.354 1.00 99.99 S ATOM 183 OXT CYS A 12 8.906 0.007 -1.150 1.00 99.99 O ATOM 0 H CYS A 12 6.960 1.881 0.519 1.00 99.99 H new ATOM 0 HA CYS A 12 9.601 1.744 1.586 1.00 99.99 H new ATOM 0 HB2 CYS A 12 7.536 -0.472 1.268 1.00 99.99 H new ATOM 0 HB3 CYS A 12 9.034 -0.594 2.169 1.00 99.99 H new ATOM 0 HG CYS A 12 6.915 -0.275 4.027 1.00 99.99 H new TER 188 CYS A 12