USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 111 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 GLU N :NH3+ 145:sc= 0.741 (180deg=-0.465) USER MOD Single : A 7 LYS NZ :NH3+ -154:sc= -0.282 (180deg=-1.13) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= -0.303 K(o=-0.3,f=-2.6!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 2.081 6.181 5.770 1.00 0.00 N ATOM 2 CA GLU A 1 3.504 6.609 5.759 1.00 0.00 C ATOM 3 C GLU A 1 4.114 6.461 4.369 1.00 0.00 C ATOM 4 O GLU A 1 3.427 6.099 3.414 1.00 0.00 O ATOM 5 CB GLU A 1 4.277 5.757 6.767 1.00 0.00 C ATOM 6 CG GLU A 1 4.029 4.265 6.619 1.00 0.00 C ATOM 7 CD GLU A 1 3.090 3.721 7.677 1.00 0.00 C ATOM 8 OE1 GLU A 1 2.169 4.458 8.089 1.00 0.00 O ATOM 9 OE2 GLU A 1 3.275 2.558 8.095 1.00 0.00 O ATOM 0 H1 GLU A 1 1.861 5.730 6.681 1.00 0.00 H new ATOM 0 H2 GLU A 1 1.468 7.011 5.638 1.00 0.00 H new ATOM 0 H3 GLU A 1 1.917 5.503 4.999 1.00 0.00 H new ATOM 0 HA GLU A 1 3.562 7.662 6.033 1.00 0.00 H new ATOM 0 HB2 GLU A 1 5.343 5.953 6.653 1.00 0.00 H new ATOM 0 HB3 GLU A 1 4.002 6.064 7.776 1.00 0.00 H new ATOM 0 HG2 GLU A 1 3.612 4.066 5.632 1.00 0.00 H new ATOM 0 HG3 GLU A 1 4.980 3.735 6.676 1.00 0.00 H new ATOM 18 N LEU A 2 5.408 6.744 4.263 1.00 0.00 N ATOM 19 CA LEU A 2 6.112 6.643 2.990 1.00 0.00 C ATOM 20 C LEU A 2 7.034 5.428 2.973 1.00 0.00 C ATOM 21 O LEU A 2 8.123 5.470 2.401 1.00 0.00 O ATOM 22 CB LEU A 2 6.922 7.915 2.730 1.00 0.00 C ATOM 23 CG LEU A 2 8.093 8.143 3.691 1.00 0.00 C ATOM 24 CD1 LEU A 2 9.409 8.201 2.929 1.00 0.00 C ATOM 25 CD2 LEU A 2 7.886 9.419 4.495 1.00 0.00 C ATOM 0 H LEU A 2 5.991 7.045 5.044 1.00 0.00 H new ATOM 0 HA LEU A 2 5.370 6.524 2.201 1.00 0.00 H new ATOM 0 HB2 LEU A 2 7.309 7.880 1.711 1.00 0.00 H new ATOM 0 HB3 LEU A 2 6.252 8.773 2.787 1.00 0.00 H new ATOM 0 HG LEU A 2 8.134 7.303 4.384 1.00 0.00 H new ATOM 0 HD11 LEU A 2 10.228 8.364 3.629 1.00 0.00 H new ATOM 0 HD12 LEU A 2 9.565 7.261 2.400 1.00 0.00 H new ATOM 0 HD13 LEU A 2 9.378 9.020 2.211 1.00 0.00 H new ATOM 0 HD21 LEU A 2 8.728 9.563 5.172 1.00 0.00 H new ATOM 0 HD22 LEU A 2 7.816 10.269 3.817 1.00 0.00 H new ATOM 0 HD23 LEU A 2 6.965 9.339 5.073 1.00 0.00 H new ATOM 37 N LEU A 3 6.590 4.347 3.606 1.00 0.00 N ATOM 38 CA LEU A 3 7.376 3.120 3.666 1.00 0.00 C ATOM 39 C LEU A 3 7.109 2.241 2.448 1.00 0.00 C ATOM 40 O LEU A 3 6.315 2.594 1.576 1.00 0.00 O ATOM 41 CB LEU A 3 7.057 2.349 4.951 1.00 0.00 C ATOM 42 CG LEU A 3 8.176 2.339 5.993 1.00 0.00 C ATOM 43 CD1 LEU A 3 7.597 2.328 7.399 1.00 0.00 C ATOM 44 CD2 LEU A 3 9.089 1.140 5.781 1.00 0.00 C ATOM 0 H LEU A 3 5.691 4.296 4.084 1.00 0.00 H new ATOM 0 HA LEU A 3 8.431 3.392 3.667 1.00 0.00 H new ATOM 0 HB2 LEU A 3 6.164 2.780 5.403 1.00 0.00 H new ATOM 0 HB3 LEU A 3 6.816 1.319 4.689 1.00 0.00 H new ATOM 0 HG LEU A 3 8.767 3.247 5.873 1.00 0.00 H new ATOM 0 HD11 LEU A 3 8.409 2.321 8.127 1.00 0.00 H new ATOM 0 HD12 LEU A 3 6.984 3.217 7.547 1.00 0.00 H new ATOM 0 HD13 LEU A 3 6.982 1.438 7.532 1.00 0.00 H new ATOM 0 HD21 LEU A 3 9.880 1.148 6.531 1.00 0.00 H new ATOM 0 HD22 LEU A 3 8.510 0.221 5.874 1.00 0.00 H new ATOM 0 HD23 LEU A 3 9.532 1.191 4.786 1.00 0.00 H new ATOM 56 N GLU A 4 7.780 1.094 2.396 1.00 0.00 N ATOM 57 CA GLU A 4 7.618 0.162 1.285 1.00 0.00 C ATOM 58 C GLU A 4 6.453 -0.797 1.528 1.00 0.00 C ATOM 59 O GLU A 4 6.083 -1.569 0.643 1.00 0.00 O ATOM 60 CB GLU A 4 8.910 -0.630 1.068 1.00 0.00 C ATOM 61 CG GLU A 4 9.809 -0.044 -0.008 1.00 0.00 C ATOM 62 CD GLU A 4 9.297 -0.320 -1.408 1.00 0.00 C ATOM 63 OE1 GLU A 4 8.947 -1.485 -1.694 1.00 0.00 O ATOM 64 OE2 GLU A 4 9.247 0.628 -2.220 1.00 0.00 O ATOM 0 H GLU A 4 8.441 0.788 3.110 1.00 0.00 H new ATOM 0 HA GLU A 4 7.397 0.744 0.390 1.00 0.00 H new ATOM 0 HB2 GLU A 4 9.462 -0.673 2.007 1.00 0.00 H new ATOM 0 HB3 GLU A 4 8.657 -1.656 0.799 1.00 0.00 H new ATOM 0 HG2 GLU A 4 9.891 1.033 0.139 1.00 0.00 H new ATOM 0 HG3 GLU A 4 10.812 -0.458 0.096 1.00 0.00 H new ATOM 71 N LEU A 5 5.875 -0.747 2.727 1.00 0.00 N ATOM 72 CA LEU A 5 4.753 -1.615 3.067 1.00 0.00 C ATOM 73 C LEU A 5 3.419 -0.995 2.653 1.00 0.00 C ATOM 74 O LEU A 5 2.356 -1.495 3.018 1.00 0.00 O ATOM 75 CB LEU A 5 4.746 -1.911 4.564 1.00 0.00 C ATOM 76 CG LEU A 5 4.743 -0.668 5.444 1.00 0.00 C ATOM 77 CD1 LEU A 5 3.407 -0.513 6.154 1.00 0.00 C ATOM 78 CD2 LEU A 5 5.884 -0.714 6.450 1.00 0.00 C ATOM 0 H LEU A 5 6.165 -0.117 3.475 1.00 0.00 H new ATOM 0 HA LEU A 5 4.878 -2.547 2.516 1.00 0.00 H new ATOM 0 HB2 LEU A 5 3.868 -2.512 4.800 1.00 0.00 H new ATOM 0 HB3 LEU A 5 5.621 -2.514 4.808 1.00 0.00 H new ATOM 0 HG LEU A 5 4.891 0.201 4.802 1.00 0.00 H new ATOM 0 HD11 LEU A 5 3.428 0.381 6.777 1.00 0.00 H new ATOM 0 HD12 LEU A 5 2.611 -0.422 5.415 1.00 0.00 H new ATOM 0 HD13 LEU A 5 3.224 -1.387 6.779 1.00 0.00 H new ATOM 0 HD21 LEU A 5 5.861 0.184 7.067 1.00 0.00 H new ATOM 0 HD22 LEU A 5 5.774 -1.593 7.085 1.00 0.00 H new ATOM 0 HD23 LEU A 5 6.835 -0.766 5.920 1.00 0.00 H new ATOM 90 N ASP A 6 3.479 0.093 1.888 1.00 0.00 N ATOM 91 CA ASP A 6 2.272 0.771 1.426 1.00 0.00 C ATOM 92 C ASP A 6 1.759 0.170 0.118 1.00 0.00 C ATOM 93 O ASP A 6 0.985 0.802 -0.601 1.00 0.00 O ATOM 94 CB ASP A 6 2.542 2.265 1.240 1.00 0.00 C ATOM 95 CG ASP A 6 2.645 3.003 2.561 1.00 0.00 C ATOM 96 OD1 ASP A 6 1.594 3.426 3.088 1.00 0.00 O ATOM 97 OD2 ASP A 6 3.776 3.157 3.068 1.00 0.00 O ATOM 0 H ASP A 6 4.350 0.523 1.576 1.00 0.00 H new ATOM 0 HA ASP A 6 1.503 0.634 2.187 1.00 0.00 H new ATOM 0 HB2 ASP A 6 3.468 2.397 0.680 1.00 0.00 H new ATOM 0 HB3 ASP A 6 1.743 2.704 0.643 1.00 0.00 H new ATOM 102 N LYS A 7 2.193 -1.051 -0.190 1.00 0.00 N ATOM 103 CA LYS A 7 1.770 -1.724 -1.414 1.00 0.00 C ATOM 104 C LYS A 7 0.344 -2.261 -1.295 1.00 0.00 C ATOM 105 O LYS A 7 -0.203 -2.804 -2.255 1.00 0.00 O ATOM 106 CB LYS A 7 2.731 -2.868 -1.747 1.00 0.00 C ATOM 107 CG LYS A 7 4.173 -2.420 -1.919 1.00 0.00 C ATOM 108 CD LYS A 7 4.531 -2.243 -3.386 1.00 0.00 C ATOM 109 CE LYS A 7 5.750 -1.352 -3.559 1.00 0.00 C ATOM 110 NZ LYS A 7 5.573 -0.033 -2.890 1.00 0.00 N ATOM 0 H LYS A 7 2.835 -1.592 0.390 1.00 0.00 H new ATOM 0 HA LYS A 7 1.788 -0.990 -2.219 1.00 0.00 H new ATOM 0 HB2 LYS A 7 2.683 -3.614 -0.954 1.00 0.00 H new ATOM 0 HB3 LYS A 7 2.399 -3.355 -2.664 1.00 0.00 H new ATOM 0 HG2 LYS A 7 4.329 -1.480 -1.390 1.00 0.00 H new ATOM 0 HG3 LYS A 7 4.840 -3.154 -1.467 1.00 0.00 H new ATOM 0 HD2 LYS A 7 4.725 -3.217 -3.834 1.00 0.00 H new ATOM 0 HD3 LYS A 7 3.684 -1.810 -3.918 1.00 0.00 H new ATOM 0 HE2 LYS A 7 6.627 -1.853 -3.148 1.00 0.00 H new ATOM 0 HE3 LYS A 7 5.939 -1.198 -4.621 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 6.167 0.678 -3.362 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 4.575 0.255 -2.948 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 5.853 -0.110 -1.891 1.00 0.00 H new ATOM 124 N TRP A 8 -0.257 -2.106 -0.118 1.00 0.00 N ATOM 125 CA TRP A 8 -1.619 -2.576 0.111 1.00 0.00 C ATOM 126 C TRP A 8 -2.642 -1.679 -0.586 1.00 0.00 C ATOM 127 O TRP A 8 -3.831 -1.995 -0.624 1.00 0.00 O ATOM 128 CB TRP A 8 -1.914 -2.636 1.612 1.00 0.00 C ATOM 129 CG TRP A 8 -1.769 -4.010 2.191 1.00 0.00 C ATOM 130 CD1 TRP A 8 -1.122 -4.349 3.345 1.00 0.00 C ATOM 131 CD2 TRP A 8 -2.280 -5.229 1.642 1.00 0.00 C ATOM 132 NE1 TRP A 8 -1.201 -5.706 3.547 1.00 0.00 N ATOM 133 CE2 TRP A 8 -1.907 -6.268 2.515 1.00 0.00 C ATOM 134 CE3 TRP A 8 -3.018 -5.543 0.498 1.00 0.00 C ATOM 135 CZ2 TRP A 8 -2.247 -7.598 2.279 1.00 0.00 C ATOM 136 CZ3 TRP A 8 -3.355 -6.863 0.264 1.00 0.00 C ATOM 137 CH2 TRP A 8 -2.970 -7.876 1.151 1.00 0.00 C ATOM 0 H TRP A 8 0.177 -1.660 0.690 1.00 0.00 H new ATOM 0 HA TRP A 8 -1.702 -3.577 -0.312 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -1.241 -1.956 2.135 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -2.929 -2.280 1.790 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -0.622 -3.653 4.002 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -0.800 -6.213 4.336 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -3.320 -4.768 -0.191 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -1.951 -8.381 2.961 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -3.925 -7.117 -0.618 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -3.249 -8.898 0.940 1.00 0.00 H new ATOM 148 N ALA A 9 -2.174 -0.563 -1.138 1.00 0.00 N ATOM 149 CA ALA A 9 -3.052 0.371 -1.833 1.00 0.00 C ATOM 150 C ALA A 9 -3.287 -0.051 -3.283 1.00 0.00 C ATOM 151 O ALA A 9 -3.969 0.646 -4.035 1.00 0.00 O ATOM 152 CB ALA A 9 -2.469 1.775 -1.780 1.00 0.00 C ATOM 0 H ALA A 9 -1.193 -0.284 -1.117 1.00 0.00 H new ATOM 0 HA ALA A 9 -4.017 0.364 -1.326 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -3.133 2.464 -2.302 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -2.366 2.087 -0.741 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -1.490 1.781 -2.259 1.00 0.00 H new ATOM 158 N SER A 10 -2.724 -1.193 -3.672 1.00 0.00 N ATOM 159 CA SER A 10 -2.882 -1.696 -5.033 1.00 0.00 C ATOM 160 C SER A 10 -4.281 -2.268 -5.254 1.00 0.00 C ATOM 161 O SER A 10 -4.651 -2.607 -6.378 1.00 0.00 O ATOM 162 CB SER A 10 -1.829 -2.765 -5.329 1.00 0.00 C ATOM 163 OG SER A 10 -2.193 -4.011 -4.759 1.00 0.00 O ATOM 0 H SER A 10 -2.156 -1.785 -3.066 1.00 0.00 H new ATOM 0 HA SER A 10 -2.745 -0.858 -5.716 1.00 0.00 H new ATOM 0 HB2 SER A 10 -1.711 -2.875 -6.407 1.00 0.00 H new ATOM 0 HB3 SER A 10 -0.864 -2.449 -4.933 1.00 0.00 H new ATOM 0 HG SER A 10 -1.505 -4.678 -4.964 1.00 0.00 H new ATOM 169 N LEU A 11 -5.057 -2.373 -4.178 1.00 0.00 N ATOM 170 CA LEU A 11 -6.414 -2.903 -4.264 1.00 0.00 C ATOM 171 C LEU A 11 -7.416 -1.801 -4.606 1.00 0.00 C ATOM 172 O LEU A 11 -8.615 -2.054 -4.718 1.00 0.00 O ATOM 173 CB LEU A 11 -6.811 -3.573 -2.946 1.00 0.00 C ATOM 174 CG LEU A 11 -5.671 -4.274 -2.204 1.00 0.00 C ATOM 175 CD1 LEU A 11 -6.123 -4.702 -0.816 1.00 0.00 C ATOM 176 CD2 LEU A 11 -5.175 -5.472 -2.999 1.00 0.00 C ATOM 0 H LEU A 11 -4.770 -2.099 -3.239 1.00 0.00 H new ATOM 0 HA LEU A 11 -6.431 -3.645 -5.062 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -7.242 -2.818 -2.288 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -7.594 -4.303 -3.149 1.00 0.00 H new ATOM 0 HG LEU A 11 -4.846 -3.570 -2.094 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -5.300 -5.199 -0.302 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -6.429 -3.825 -0.246 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -6.964 -5.390 -0.903 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -4.364 -5.958 -2.456 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -5.993 -6.179 -3.140 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -4.812 -5.138 -3.971 1.00 0.00 H new ATOM 188 N TRP A 12 -6.917 -0.579 -4.770 1.00 0.00 N ATOM 189 CA TRP A 12 -7.771 0.557 -5.098 1.00 0.00 C ATOM 190 C TRP A 12 -7.766 0.827 -6.600 1.00 0.00 C ATOM 191 O TRP A 12 -7.918 1.969 -7.036 1.00 0.00 O ATOM 192 CB TRP A 12 -7.306 1.805 -4.345 1.00 0.00 C ATOM 193 CG TRP A 12 -7.530 1.725 -2.865 1.00 0.00 C ATOM 194 CD1 TRP A 12 -7.459 0.608 -2.084 1.00 0.00 C ATOM 195 CD2 TRP A 12 -7.862 2.808 -1.989 1.00 0.00 C ATOM 196 NE1 TRP A 12 -7.726 0.930 -0.775 1.00 0.00 N ATOM 197 CE2 TRP A 12 -7.976 2.274 -0.691 1.00 0.00 C ATOM 198 CE3 TRP A 12 -8.072 4.178 -2.175 1.00 0.00 C ATOM 199 CZ2 TRP A 12 -8.292 3.062 0.413 1.00 0.00 C ATOM 200 CZ3 TRP A 12 -8.386 4.958 -1.078 1.00 0.00 C ATOM 201 CH2 TRP A 12 -8.492 4.399 0.202 1.00 0.00 C ATOM 0 H TRP A 12 -5.927 -0.351 -4.681 1.00 0.00 H new ATOM 0 HA TRP A 12 -8.789 0.313 -4.793 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -6.244 1.961 -4.536 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -7.832 2.675 -4.738 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -7.227 -0.384 -2.442 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -7.736 0.275 0.007 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -7.990 4.618 -3.158 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -8.376 2.633 1.401 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -8.553 6.017 -1.210 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -8.736 5.036 1.039 1.00 0.00 H new ATOM 212 N ASN A 13 -7.590 -0.229 -7.388 1.00 0.00 N ATOM 213 CA ASN A 13 -7.566 -0.105 -8.840 1.00 0.00 C ATOM 214 C ASN A 13 -8.808 -0.738 -9.461 1.00 0.00 C ATOM 215 O ASN A 13 -9.591 -0.002 -10.098 1.00 0.00 O ATOM 216 CB ASN A 13 -6.304 -0.759 -9.408 1.00 0.00 C ATOM 217 CG ASN A 13 -5.264 0.260 -9.830 1.00 0.00 C ATOM 218 OD1 ASN A 13 -5.574 1.436 -10.023 1.00 0.00 O ATOM 219 ND2 ASN A 13 -4.023 -0.187 -9.977 1.00 0.00 N ATOM 220 OXT ASN A 13 -8.987 -1.964 -9.305 1.00 0.00 O ATOM 0 H ASN A 13 -7.462 -1.181 -7.044 1.00 0.00 H new ATOM 0 HA ASN A 13 -7.559 0.956 -9.090 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -5.874 -1.424 -8.659 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -6.573 -1.376 -10.265 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -3.281 0.453 -10.261 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -3.811 -1.170 -9.806 1.00 0.00 H new TER 227 ASN A 13