USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 110 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 1.837 2.647 -20.444 1.00 0.00 N ATOM 2 CA GLU A 1 1.032 1.536 -19.892 1.00 0.00 C ATOM 3 C GLU A 1 1.100 1.593 -18.343 1.00 0.00 C ATOM 4 O GLU A 1 2.129 1.259 -17.745 1.00 0.00 O ATOM 5 CB GLU A 1 1.521 0.190 -20.492 1.00 0.00 C ATOM 6 CG GLU A 1 0.651 -1.031 -20.120 1.00 0.00 C ATOM 7 CD GLU A 1 1.167 -2.337 -20.733 1.00 0.00 C ATOM 8 OE1 GLU A 1 2.047 -2.984 -20.121 1.00 0.00 O ATOM 9 OE2 GLU A 1 0.696 -2.722 -21.826 1.00 0.00 O ATOM 0 H1 GLU A 1 1.800 2.620 -21.483 1.00 0.00 H new ATOM 0 H2 GLU A 1 1.454 3.554 -20.107 1.00 0.00 H new ATOM 0 H3 GLU A 1 2.824 2.550 -20.130 1.00 0.00 H new ATOM 0 HA GLU A 1 -0.018 1.628 -20.170 1.00 0.00 H new ATOM 0 HB2 GLU A 1 1.552 0.281 -21.578 1.00 0.00 H new ATOM 0 HB3 GLU A 1 2.542 0.008 -20.158 1.00 0.00 H new ATOM 0 HG2 GLU A 1 0.619 -1.132 -19.035 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -0.372 -0.858 -20.454 1.00 0.00 H new ATOM 17 N LEU A 2 -0.027 1.983 -17.710 1.00 0.00 N ATOM 18 CA LEU A 2 -0.242 1.917 -16.234 1.00 0.00 C ATOM 19 C LEU A 2 0.577 2.964 -15.413 1.00 0.00 C ATOM 20 O LEU A 2 1.759 3.222 -15.667 1.00 0.00 O ATOM 21 CB LEU A 2 -0.158 0.459 -15.675 1.00 0.00 C ATOM 22 CG LEU A 2 -0.675 0.192 -14.230 1.00 0.00 C ATOM 23 CD1 LEU A 2 -2.169 0.528 -14.029 1.00 0.00 C ATOM 24 CD2 LEU A 2 -0.415 -1.271 -13.828 1.00 0.00 C ATOM 0 H LEU A 2 -0.831 2.360 -18.212 1.00 0.00 H new ATOM 0 HA LEU A 2 -1.275 2.229 -16.083 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -0.714 -0.189 -16.352 1.00 0.00 H new ATOM 0 HB3 LEU A 2 0.885 0.146 -15.718 1.00 0.00 H new ATOM 0 HG LEU A 2 -0.114 0.868 -13.585 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -2.454 0.316 -12.999 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -2.336 1.584 -14.242 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -2.772 -0.078 -14.705 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -0.782 -1.441 -12.816 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -0.934 -1.936 -14.519 1.00 0.00 H new ATOM 0 HD23 LEU A 2 0.655 -1.474 -13.865 1.00 0.00 H new ATOM 36 N LEU A 3 -0.090 3.528 -14.393 1.00 0.00 N ATOM 37 CA LEU A 3 0.525 4.421 -13.372 1.00 0.00 C ATOM 38 C LEU A 3 0.031 4.017 -11.945 1.00 0.00 C ATOM 39 O LEU A 3 -0.995 3.346 -11.789 1.00 0.00 O ATOM 40 CB LEU A 3 0.332 5.926 -13.753 1.00 0.00 C ATOM 41 CG LEU A 3 -1.069 6.471 -14.174 1.00 0.00 C ATOM 42 CD1 LEU A 3 -2.071 6.596 -13.011 1.00 0.00 C ATOM 43 CD2 LEU A 3 -0.937 7.838 -14.877 1.00 0.00 C ATOM 0 H LEU A 3 -1.088 3.380 -14.244 1.00 0.00 H new ATOM 0 HA LEU A 3 1.607 4.289 -13.351 1.00 0.00 H new ATOM 0 HB2 LEU A 3 0.662 6.517 -12.899 1.00 0.00 H new ATOM 0 HB3 LEU A 3 1.018 6.139 -14.573 1.00 0.00 H new ATOM 0 HG LEU A 3 -1.470 5.725 -14.861 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -3.019 6.981 -13.387 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -2.230 5.616 -12.561 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -1.674 7.279 -12.260 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -1.926 8.198 -15.161 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -0.472 8.553 -14.198 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -0.320 7.730 -15.769 1.00 0.00 H new ATOM 55 N GLU A 4 0.786 4.428 -10.898 1.00 0.00 N ATOM 56 CA GLU A 4 0.440 4.202 -9.454 1.00 0.00 C ATOM 57 C GLU A 4 0.930 2.839 -8.859 1.00 0.00 C ATOM 58 O GLU A 4 1.634 2.838 -7.845 1.00 0.00 O ATOM 59 CB GLU A 4 -1.035 4.497 -9.027 1.00 0.00 C ATOM 60 CG GLU A 4 -1.573 5.916 -9.324 1.00 0.00 C ATOM 61 CD GLU A 4 -3.104 6.087 -9.315 1.00 0.00 C ATOM 62 OE1 GLU A 4 -3.855 5.111 -9.084 1.00 0.00 O ATOM 63 OE2 GLU A 4 -3.563 7.226 -9.552 1.00 0.00 O ATOM 0 H GLU A 4 1.664 4.932 -11.022 1.00 0.00 H new ATOM 0 HA GLU A 4 1.035 4.992 -8.996 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -1.684 3.776 -9.524 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -1.121 4.318 -7.955 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -1.149 6.602 -8.591 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -1.201 6.224 -10.301 1.00 0.00 H new ATOM 70 N LEU A 5 0.484 1.696 -9.431 1.00 0.00 N ATOM 71 CA LEU A 5 0.526 0.332 -8.814 1.00 0.00 C ATOM 72 C LEU A 5 -0.066 0.268 -7.370 1.00 0.00 C ATOM 73 O LEU A 5 0.675 0.431 -6.394 1.00 0.00 O ATOM 74 CB LEU A 5 1.871 -0.463 -8.873 1.00 0.00 C ATOM 75 CG LEU A 5 2.845 -0.341 -10.073 1.00 0.00 C ATOM 76 CD1 LEU A 5 4.028 -1.312 -9.869 1.00 0.00 C ATOM 77 CD2 LEU A 5 2.201 -0.586 -11.449 1.00 0.00 C ATOM 0 H LEU A 5 0.071 1.688 -10.363 1.00 0.00 H new ATOM 0 HA LEU A 5 -0.133 -0.194 -9.505 1.00 0.00 H new ATOM 0 HB2 LEU A 5 2.436 -0.192 -7.981 1.00 0.00 H new ATOM 0 HB3 LEU A 5 1.616 -1.519 -8.781 1.00 0.00 H new ATOM 0 HG LEU A 5 3.181 0.696 -10.087 1.00 0.00 H new ATOM 0 HD11 LEU A 5 4.716 -1.230 -10.711 1.00 0.00 H new ATOM 0 HD12 LEU A 5 4.551 -1.059 -8.947 1.00 0.00 H new ATOM 0 HD13 LEU A 5 3.653 -2.334 -9.805 1.00 0.00 H new ATOM 0 HD21 LEU A 5 2.956 -0.480 -12.228 1.00 0.00 H new ATOM 0 HD22 LEU A 5 1.785 -1.593 -11.482 1.00 0.00 H new ATOM 0 HD23 LEU A 5 1.406 0.141 -11.613 1.00 0.00 H new ATOM 89 N ASP A 6 -1.394 0.072 -7.228 1.00 0.00 N ATOM 90 CA ASP A 6 -2.094 0.081 -5.897 1.00 0.00 C ATOM 91 C ASP A 6 -1.968 1.400 -5.037 1.00 0.00 C ATOM 92 O ASP A 6 -2.183 1.368 -3.823 1.00 0.00 O ATOM 93 CB ASP A 6 -1.745 -1.198 -5.065 1.00 0.00 C ATOM 94 CG ASP A 6 -2.144 -2.542 -5.695 1.00 0.00 C ATOM 95 OD1 ASP A 6 -3.297 -2.983 -5.500 1.00 0.00 O ATOM 96 OD2 ASP A 6 -1.304 -3.157 -6.388 1.00 0.00 O ATOM 0 H ASP A 6 -2.019 -0.097 -8.016 1.00 0.00 H new ATOM 0 HA ASP A 6 -3.152 0.065 -6.160 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -0.670 -1.208 -4.886 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -2.230 -1.118 -4.092 1.00 0.00 H new ATOM 101 N LYS A 7 -1.603 2.553 -5.651 1.00 0.00 N ATOM 102 CA LYS A 7 -1.071 3.768 -4.951 1.00 0.00 C ATOM 103 C LYS A 7 0.068 3.495 -3.905 1.00 0.00 C ATOM 104 O LYS A 7 -0.011 3.894 -2.742 1.00 0.00 O ATOM 105 CB LYS A 7 -2.249 4.704 -4.527 1.00 0.00 C ATOM 106 CG LYS A 7 -2.869 5.438 -5.747 1.00 0.00 C ATOM 107 CD LYS A 7 -4.216 6.158 -5.563 1.00 0.00 C ATOM 108 CE LYS A 7 -5.432 5.209 -5.535 1.00 0.00 C ATOM 109 NZ LYS A 7 -6.700 5.951 -5.657 1.00 0.00 N ATOM 0 H LYS A 7 -1.668 2.675 -6.662 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.490 4.352 -5.665 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -3.019 4.116 -4.027 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -1.889 5.438 -3.806 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -2.144 6.174 -6.094 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -2.990 4.708 -6.547 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -4.189 6.726 -4.633 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -4.347 6.877 -6.372 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -5.351 4.488 -6.349 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -5.430 4.641 -4.605 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -7.497 5.283 -5.635 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -6.788 6.621 -4.866 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -6.711 6.473 -6.556 1.00 0.00 H new ATOM 123 N TRP A 8 1.114 2.771 -4.365 1.00 0.00 N ATOM 124 CA TRP A 8 2.067 1.995 -3.521 1.00 0.00 C ATOM 125 C TRP A 8 1.387 0.814 -2.742 1.00 0.00 C ATOM 126 O TRP A 8 1.414 -0.336 -3.187 1.00 0.00 O ATOM 127 CB TRP A 8 3.211 2.849 -2.869 1.00 0.00 C ATOM 128 CG TRP A 8 3.254 3.017 -1.343 1.00 0.00 C ATOM 129 CD1 TRP A 8 3.750 2.052 -0.438 1.00 0.00 C ATOM 130 CD2 TRP A 8 2.831 4.075 -0.558 1.00 0.00 C ATOM 131 NE1 TRP A 8 3.611 2.465 0.897 1.00 0.00 N ATOM 132 CE2 TRP A 8 3.053 3.728 0.800 1.00 0.00 C ATOM 133 CE3 TRP A 8 2.297 5.343 -0.896 1.00 0.00 C ATOM 134 CZ2 TRP A 8 2.744 4.651 1.828 1.00 0.00 C ATOM 135 CZ3 TRP A 8 2.015 6.242 0.135 1.00 0.00 C ATOM 136 CH2 TRP A 8 2.239 5.901 1.474 1.00 0.00 C ATOM 0 H TRP A 8 1.329 2.705 -5.360 1.00 0.00 H new ATOM 0 HA TRP A 8 2.714 1.407 -4.172 1.00 0.00 H new ATOM 0 HB2 TRP A 8 4.161 2.411 -3.176 1.00 0.00 H new ATOM 0 HB3 TRP A 8 3.164 3.846 -3.306 1.00 0.00 H new ATOM 0 HD1 TRP A 8 4.184 1.109 -0.737 1.00 0.00 H new ATOM 0 HE1 TRP A 8 3.863 1.953 1.742 1.00 0.00 H new ATOM 0 HE3 TRP A 8 2.112 5.608 -1.927 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 2.896 4.392 2.865 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 1.617 7.217 -0.105 1.00 0.00 H new ATOM 0 HH2 TRP A 8 2.016 6.621 2.248 1.00 0.00 H new ATOM 147 N ALA A 9 0.751 1.138 -1.605 1.00 0.00 N ATOM 148 CA ALA A 9 -0.225 0.269 -0.886 1.00 0.00 C ATOM 149 C ALA A 9 -1.424 1.100 -0.287 1.00 0.00 C ATOM 150 O ALA A 9 -2.003 0.730 0.739 1.00 0.00 O ATOM 151 CB ALA A 9 0.562 -0.457 0.231 1.00 0.00 C ATOM 0 H ALA A 9 0.898 2.033 -1.139 1.00 0.00 H new ATOM 0 HA ALA A 9 -0.674 -0.445 -1.577 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -0.113 -1.108 0.787 1.00 0.00 H new ATOM 0 HB2 ALA A 9 1.358 -1.055 -0.214 1.00 0.00 H new ATOM 0 HB3 ALA A 9 0.996 0.279 0.908 1.00 0.00 H new ATOM 157 N SER A 10 -1.780 2.241 -0.916 1.00 0.00 N ATOM 158 CA SER A 10 -2.330 3.450 -0.254 1.00 0.00 C ATOM 159 C SER A 10 -1.535 4.001 0.980 1.00 0.00 C ATOM 160 O SER A 10 -0.792 4.971 0.800 1.00 0.00 O ATOM 161 CB SER A 10 -3.877 3.538 -0.309 1.00 0.00 C ATOM 162 OG SER A 10 -4.449 4.065 0.881 1.00 0.00 O ATOM 0 H SER A 10 -1.691 2.352 -1.926 1.00 0.00 H new ATOM 0 HA SER A 10 -2.079 4.298 -0.891 1.00 0.00 H new ATOM 0 HB2 SER A 10 -4.169 4.163 -1.153 1.00 0.00 H new ATOM 0 HB3 SER A 10 -4.285 2.544 -0.492 1.00 0.00 H new ATOM 0 HG SER A 10 -5.424 4.099 0.788 1.00 0.00 H new ATOM 168 N LEU A 11 -1.666 3.433 2.204 1.00 0.00 N ATOM 169 CA LEU A 11 -0.940 3.948 3.409 1.00 0.00 C ATOM 170 C LEU A 11 -0.673 2.797 4.426 1.00 0.00 C ATOM 171 O LEU A 11 -1.573 2.026 4.774 1.00 0.00 O ATOM 172 CB LEU A 11 -1.705 5.176 4.008 1.00 0.00 C ATOM 173 CG LEU A 11 -1.052 6.071 5.103 1.00 0.00 C ATOM 174 CD1 LEU A 11 -1.183 5.506 6.526 1.00 0.00 C ATOM 175 CD2 LEU A 11 0.402 6.492 4.807 1.00 0.00 C ATOM 0 H LEU A 11 -2.260 2.625 2.390 1.00 0.00 H new ATOM 0 HA LEU A 11 0.047 4.314 3.125 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -1.964 5.829 3.174 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -2.641 4.799 4.420 1.00 0.00 H new ATOM 0 HG LEU A 11 -1.649 6.982 5.061 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -0.704 6.184 7.232 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -2.238 5.402 6.781 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -0.700 4.530 6.576 1.00 0.00 H new ATOM 0 HD21 LEU A 11 0.774 7.112 5.622 1.00 0.00 H new ATOM 0 HD22 LEU A 11 1.026 5.603 4.713 1.00 0.00 H new ATOM 0 HD23 LEU A 11 0.434 7.058 3.876 1.00 0.00 H new ATOM 187 N TRP A 12 0.586 2.713 4.912 1.00 0.00 N ATOM 188 CA TRP A 12 1.059 1.639 5.833 1.00 0.00 C ATOM 189 C TRP A 12 0.473 1.715 7.280 1.00 0.00 C ATOM 190 O TRP A 12 0.419 2.784 7.893 1.00 0.00 O ATOM 191 CB TRP A 12 2.620 1.556 5.827 1.00 0.00 C ATOM 192 CG TRP A 12 3.474 2.806 6.153 1.00 0.00 C ATOM 193 CD1 TRP A 12 3.450 3.570 7.344 1.00 0.00 C ATOM 194 CD2 TRP A 12 4.486 3.374 5.388 1.00 0.00 C ATOM 195 NE1 TRP A 12 4.383 4.622 7.322 1.00 0.00 N ATOM 196 CE2 TRP A 12 5.019 4.477 6.102 1.00 0.00 C ATOM 197 CE3 TRP A 12 5.041 3.001 4.135 1.00 0.00 C ATOM 198 CZ2 TRP A 12 6.095 5.226 5.565 1.00 0.00 C ATOM 199 CZ3 TRP A 12 6.095 3.759 3.620 1.00 0.00 C ATOM 200 CH2 TRP A 12 6.612 4.852 4.321 1.00 0.00 C ATOM 0 H TRP A 12 1.312 3.390 4.678 1.00 0.00 H new ATOM 0 HA TRP A 12 0.659 0.706 5.436 1.00 0.00 H new ATOM 0 HB2 TRP A 12 2.904 0.778 6.536 1.00 0.00 H new ATOM 0 HB3 TRP A 12 2.920 1.210 4.838 1.00 0.00 H new ATOM 0 HD1 TRP A 12 2.790 3.368 8.175 1.00 0.00 H new ATOM 0 HE1 TRP A 12 4.552 5.328 8.039 1.00 0.00 H new ATOM 0 HE3 TRP A 12 4.657 2.150 3.592 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 6.506 6.067 6.104 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 6.518 3.496 2.662 1.00 0.00 H new ATOM 0 HH2 TRP A 12 7.426 5.418 3.894 1.00 0.00 H new ATOM 211 N ASN A 13 0.042 0.558 7.819 1.00 0.00 N ATOM 212 CA ASN A 13 -0.539 0.466 9.187 1.00 0.00 C ATOM 213 C ASN A 13 -0.274 -0.942 9.768 1.00 0.00 C ATOM 214 O ASN A 13 0.342 -1.033 10.854 1.00 0.00 O ATOM 215 CB ASN A 13 -2.032 0.902 9.267 1.00 0.00 C ATOM 216 CG ASN A 13 -3.065 0.127 8.415 1.00 0.00 C ATOM 217 OD1 ASN A 13 -3.591 -0.903 8.832 1.00 0.00 O ATOM 218 ND2 ASN A 13 -3.411 0.633 7.241 1.00 0.00 N ATOM 219 OXT ASN A 13 -0.717 -1.955 9.178 1.00 0.00 O ATOM 0 H ASN A 13 0.083 -0.336 7.329 1.00 0.00 H new ATOM 0 HA ASN A 13 -0.030 1.195 9.817 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -2.343 0.836 10.310 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -2.088 1.953 8.984 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -4.120 0.168 6.674 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -2.969 1.488 6.904 1.00 0.00 H new TER 226 ASN A 13