USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=2 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+ -158:sc= -0.0596 (180deg=-0.774) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 50:sc= -0.59 USER MOD Single : A 13 ASN : amide:sc= -1.46 K(o=-1.5,f=-12!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -8.260 -0.016 -2.820 1.00 0.00 N ATOM 2 CA GLU A 1 -9.322 -0.649 -1.986 1.00 0.00 C ATOM 3 C GLU A 1 -9.582 -2.079 -2.462 1.00 0.00 C ATOM 4 O GLU A 1 -9.351 -3.033 -1.742 1.00 0.00 O ATOM 5 CB GLU A 1 -10.565 0.221 -2.187 1.00 0.00 C ATOM 6 CG GLU A 1 -10.345 1.587 -1.526 1.00 0.00 C ATOM 7 CD GLU A 1 -11.582 2.479 -1.716 1.00 0.00 C ATOM 8 OE1 GLU A 1 -12.485 2.082 -2.436 1.00 0.00 O ATOM 9 OE2 GLU A 1 -11.606 3.549 -1.127 1.00 0.00 O ATOM 0 H1 GLU A 1 -7.829 0.771 -2.294 1.00 0.00 H new ATOM 0 H2 GLU A 1 -7.530 -0.721 -3.047 1.00 0.00 H new ATOM 0 H3 GLU A 1 -8.679 0.344 -3.701 1.00 0.00 H new ATOM 0 HA GLU A 1 -9.039 -0.710 -0.935 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -10.765 0.348 -3.251 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -11.438 -0.268 -1.755 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -10.143 1.456 -0.463 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -9.470 2.071 -1.959 1.00 0.00 H new ATOM 18 N LEU A 2 -10.057 -2.236 -3.673 1.00 0.00 N ATOM 19 CA LEU A 2 -10.333 -3.607 -4.205 1.00 0.00 C ATOM 20 C LEU A 2 -9.040 -4.434 -4.220 1.00 0.00 C ATOM 21 O LEU A 2 -9.044 -5.606 -3.893 1.00 0.00 O ATOM 22 CB LEU A 2 -10.858 -3.390 -5.627 1.00 0.00 C ATOM 23 CG LEU A 2 -12.184 -2.629 -5.571 1.00 0.00 C ATOM 24 CD1 LEU A 2 -12.637 -2.290 -6.991 1.00 0.00 C ATOM 25 CD2 LEU A 2 -13.248 -3.499 -4.894 1.00 0.00 C ATOM 0 H LEU A 2 -10.266 -1.473 -4.317 1.00 0.00 H new ATOM 0 HA LEU A 2 -11.051 -4.152 -3.593 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -10.130 -2.830 -6.213 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -10.998 -4.350 -6.125 1.00 0.00 H new ATOM 0 HG LEU A 2 -12.049 -1.710 -5.000 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -13.582 -1.748 -6.952 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -11.883 -1.670 -7.475 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -12.770 -3.210 -7.560 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -14.192 -2.955 -4.855 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -13.382 -4.419 -5.464 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -12.928 -3.743 -3.881 1.00 0.00 H new ATOM 37 N LEU A 3 -7.937 -3.826 -4.582 1.00 0.00 N ATOM 38 CA LEU A 3 -6.645 -4.561 -4.605 1.00 0.00 C ATOM 39 C LEU A 3 -5.841 -4.221 -3.348 1.00 0.00 C ATOM 40 O LEU A 3 -5.859 -3.098 -2.881 1.00 0.00 O ATOM 41 CB LEU A 3 -5.927 -4.075 -5.865 1.00 0.00 C ATOM 42 CG LEU A 3 -6.717 -4.506 -7.105 1.00 0.00 C ATOM 43 CD1 LEU A 3 -6.069 -3.914 -8.359 1.00 0.00 C ATOM 44 CD2 LEU A 3 -6.715 -6.033 -7.205 1.00 0.00 C ATOM 0 H LEU A 3 -7.881 -2.847 -4.863 1.00 0.00 H new ATOM 0 HA LEU A 3 -6.776 -5.643 -4.619 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -5.828 -2.990 -5.844 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -4.918 -4.487 -5.903 1.00 0.00 H new ATOM 0 HG LEU A 3 -7.743 -4.146 -7.023 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -6.633 -4.222 -9.240 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -6.070 -2.826 -8.290 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -5.043 -4.272 -8.442 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -7.277 -6.341 -8.087 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -5.689 -6.391 -7.286 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -7.178 -6.457 -6.314 1.00 0.00 H new ATOM 56 N GLU A 4 -5.159 -5.188 -2.777 1.00 0.00 N ATOM 57 CA GLU A 4 -4.382 -4.923 -1.531 1.00 0.00 C ATOM 58 C GLU A 4 -3.431 -3.721 -1.690 1.00 0.00 C ATOM 59 O GLU A 4 -3.298 -2.921 -0.783 1.00 0.00 O ATOM 60 CB GLU A 4 -3.612 -6.221 -1.219 1.00 0.00 C ATOM 61 CG GLU A 4 -3.023 -6.055 0.157 1.00 0.00 C ATOM 62 CD GLU A 4 -2.471 -7.389 0.684 1.00 0.00 C ATOM 63 OE1 GLU A 4 -2.722 -8.410 0.061 1.00 0.00 O ATOM 64 OE2 GLU A 4 -1.804 -7.364 1.705 1.00 0.00 O ATOM 0 H GLU A 4 -5.110 -6.146 -3.123 1.00 0.00 H new ATOM 0 HA GLU A 4 -5.047 -4.655 -0.710 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -4.278 -7.084 -1.254 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -2.829 -6.393 -1.957 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -2.225 -5.313 0.128 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -3.784 -5.677 0.839 1.00 0.00 H new ATOM 71 N LEU A 5 -2.782 -3.570 -2.821 1.00 0.00 N ATOM 72 CA LEU A 5 -1.875 -2.425 -3.020 1.00 0.00 C ATOM 73 C LEU A 5 -2.184 -1.776 -4.365 1.00 0.00 C ATOM 74 O LEU A 5 -2.816 -2.370 -5.215 1.00 0.00 O ATOM 75 CB LEU A 5 -0.491 -3.029 -3.015 1.00 0.00 C ATOM 76 CG LEU A 5 0.559 -1.942 -2.839 1.00 0.00 C ATOM 77 CD1 LEU A 5 0.515 -1.418 -1.395 1.00 0.00 C ATOM 78 CD2 LEU A 5 1.931 -2.546 -3.146 1.00 0.00 C ATOM 0 H LEU A 5 -2.852 -4.206 -3.616 1.00 0.00 H new ATOM 0 HA LEU A 5 -1.976 -1.654 -2.256 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -0.408 -3.758 -2.209 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -0.317 -3.564 -3.948 1.00 0.00 H new ATOM 0 HG LEU A 5 0.366 -1.109 -3.515 1.00 0.00 H new ATOM 0 HD11 LEU A 5 1.267 -0.639 -1.268 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -0.473 -1.006 -1.187 1.00 0.00 H new ATOM 0 HD13 LEU A 5 0.720 -2.236 -0.705 1.00 0.00 H new ATOM 0 HD21 LEU A 5 2.700 -1.783 -3.026 1.00 0.00 H new ATOM 0 HD22 LEU A 5 2.127 -3.370 -2.460 1.00 0.00 H new ATOM 0 HD23 LEU A 5 1.944 -2.916 -4.171 1.00 0.00 H new ATOM 90 N ASP A 6 -1.756 -0.558 -4.559 1.00 0.00 N ATOM 91 CA ASP A 6 -2.044 0.148 -5.864 1.00 0.00 C ATOM 92 C ASP A 6 -1.306 1.476 -5.887 1.00 0.00 C ATOM 93 O ASP A 6 -0.320 1.637 -6.578 1.00 0.00 O ATOM 94 CB ASP A 6 -3.580 0.275 -5.899 1.00 0.00 C ATOM 95 CG ASP A 6 -4.053 1.585 -6.555 1.00 0.00 C ATOM 96 OD1 ASP A 6 -3.473 1.962 -7.561 1.00 0.00 O ATOM 97 OD2 ASP A 6 -4.984 2.181 -6.042 1.00 0.00 O ATOM 0 H ASP A 6 -1.221 -0.015 -3.881 1.00 0.00 H new ATOM 0 HA ASP A 6 -1.699 -0.379 -6.754 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -3.998 -0.571 -6.444 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -3.968 0.222 -4.882 1.00 0.00 H new ATOM 102 N LYS A 7 -1.743 2.395 -5.081 1.00 0.00 N ATOM 103 CA LYS A 7 -1.055 3.700 -4.950 1.00 0.00 C ATOM 104 C LYS A 7 0.426 3.412 -4.687 1.00 0.00 C ATOM 105 O LYS A 7 1.321 4.108 -5.124 1.00 0.00 O ATOM 106 CB LYS A 7 -1.737 4.317 -3.689 1.00 0.00 C ATOM 107 CG LYS A 7 -0.779 5.211 -2.934 1.00 0.00 C ATOM 108 CD LYS A 7 -0.311 6.367 -3.820 1.00 0.00 C ATOM 109 CE LYS A 7 0.412 7.409 -2.967 1.00 0.00 C ATOM 110 NZ LYS A 7 0.896 8.424 -3.942 1.00 0.00 N ATOM 0 H LYS A 7 -2.570 2.292 -4.493 1.00 0.00 H new ATOM 0 HA LYS A 7 -1.119 4.356 -5.818 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -2.614 4.890 -3.990 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -2.087 3.519 -3.034 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -1.266 5.604 -2.041 1.00 0.00 H new ATOM 0 HG3 LYS A 7 0.081 4.631 -2.599 1.00 0.00 H new ATOM 0 HD2 LYS A 7 0.355 5.995 -4.599 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -1.165 6.822 -4.322 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -0.259 7.854 -2.232 1.00 0.00 H new ATOM 0 HE3 LYS A 7 1.240 6.964 -2.415 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 1.405 9.177 -3.436 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 1.537 7.972 -4.625 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 0.085 8.834 -4.448 1.00 0.00 H new ATOM 124 N TRP A 8 0.637 2.385 -3.934 1.00 0.00 N ATOM 125 CA TRP A 8 2.001 1.997 -3.555 1.00 0.00 C ATOM 126 C TRP A 8 2.642 1.094 -4.600 1.00 0.00 C ATOM 127 O TRP A 8 3.837 1.151 -4.818 1.00 0.00 O ATOM 128 CB TRP A 8 1.838 1.279 -2.208 1.00 0.00 C ATOM 129 CG TRP A 8 2.776 1.852 -1.260 1.00 0.00 C ATOM 130 CD1 TRP A 8 2.451 2.659 -0.253 1.00 0.00 C ATOM 131 CD2 TRP A 8 4.189 1.671 -1.246 1.00 0.00 C ATOM 132 NE1 TRP A 8 3.619 2.986 0.431 1.00 0.00 N ATOM 133 CE2 TRP A 8 4.728 2.386 -0.163 1.00 0.00 C ATOM 134 CE3 TRP A 8 5.031 0.942 -2.083 1.00 0.00 C ATOM 135 CZ2 TRP A 8 6.100 2.374 0.094 1.00 0.00 C ATOM 136 CZ3 TRP A 8 6.414 0.921 -1.839 1.00 0.00 C ATOM 137 CH2 TRP A 8 6.948 1.636 -0.750 1.00 0.00 C ATOM 0 H TRP A 8 -0.098 1.786 -3.558 1.00 0.00 H new ATOM 0 HA TRP A 8 2.665 2.858 -3.483 1.00 0.00 H new ATOM 0 HB2 TRP A 8 0.817 1.388 -1.843 1.00 0.00 H new ATOM 0 HB3 TRP A 8 2.023 0.211 -2.324 1.00 0.00 H new ATOM 0 HD1 TRP A 8 1.456 3.000 -0.009 1.00 0.00 H new ATOM 0 HE1 TRP A 8 3.658 3.584 1.256 1.00 0.00 H new ATOM 0 HE3 TRP A 8 4.621 0.394 -2.918 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 6.505 2.925 0.930 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 7.068 0.356 -2.487 1.00 0.00 H new ATOM 0 HH2 TRP A 8 8.011 1.617 -0.563 1.00 0.00 H new ATOM 148 N ALA A 9 1.878 0.261 -5.238 1.00 0.00 N ATOM 149 CA ALA A 9 2.489 -0.648 -6.256 1.00 0.00 C ATOM 150 C ALA A 9 2.919 0.114 -7.498 1.00 0.00 C ATOM 151 O ALA A 9 4.083 0.142 -7.852 1.00 0.00 O ATOM 152 CB ALA A 9 1.414 -1.670 -6.531 1.00 0.00 C ATOM 0 H ALA A 9 0.871 0.165 -5.107 1.00 0.00 H new ATOM 0 HA ALA A 9 3.407 -1.121 -5.907 1.00 0.00 H new ATOM 0 HB1 ALA A 9 1.773 -2.385 -7.272 1.00 0.00 H new ATOM 0 HB2 ALA A 9 1.167 -2.196 -5.609 1.00 0.00 H new ATOM 0 HB3 ALA A 9 0.524 -1.169 -6.912 1.00 0.00 H new ATOM 158 N SER A 10 2.000 0.749 -8.137 1.00 0.00 N ATOM 159 CA SER A 10 2.329 1.550 -9.344 1.00 0.00 C ATOM 160 C SER A 10 2.991 2.850 -8.894 1.00 0.00 C ATOM 161 O SER A 10 2.452 3.930 -9.044 1.00 0.00 O ATOM 162 CB SER A 10 0.993 1.830 -10.021 1.00 0.00 C ATOM 163 OG SER A 10 0.000 2.083 -9.034 1.00 0.00 O ATOM 0 H SER A 10 1.014 0.752 -7.876 1.00 0.00 H new ATOM 0 HA SER A 10 3.011 1.041 -10.025 1.00 0.00 H new ATOM 0 HB2 SER A 10 1.084 2.688 -10.687 1.00 0.00 H new ATOM 0 HB3 SER A 10 0.700 0.979 -10.636 1.00 0.00 H new ATOM 0 HG SER A 10 0.334 2.749 -8.397 1.00 0.00 H new ATOM 169 N LEU A 11 4.158 2.733 -8.331 1.00 0.00 N ATOM 170 CA LEU A 11 4.894 3.940 -7.844 1.00 0.00 C ATOM 171 C LEU A 11 6.244 4.056 -8.535 1.00 0.00 C ATOM 172 O LEU A 11 6.789 5.133 -8.684 1.00 0.00 O ATOM 173 CB LEU A 11 5.104 3.745 -6.319 1.00 0.00 C ATOM 174 CG LEU A 11 4.401 4.865 -5.548 1.00 0.00 C ATOM 175 CD1 LEU A 11 4.565 4.632 -4.045 1.00 0.00 C ATOM 176 CD2 LEU A 11 5.011 6.218 -5.927 1.00 0.00 C ATOM 0 H LEU A 11 4.642 1.847 -8.184 1.00 0.00 H new ATOM 0 HA LEU A 11 4.331 4.848 -8.059 1.00 0.00 H new ATOM 0 HB2 LEU A 11 4.710 2.777 -6.010 1.00 0.00 H new ATOM 0 HB3 LEU A 11 6.169 3.745 -6.087 1.00 0.00 H new ATOM 0 HG LEU A 11 3.341 4.866 -5.802 1.00 0.00 H new ATOM 0 HD11 LEU A 11 4.064 5.430 -3.496 1.00 0.00 H new ATOM 0 HD12 LEU A 11 4.123 3.673 -3.775 1.00 0.00 H new ATOM 0 HD13 LEU A 11 5.625 4.627 -3.791 1.00 0.00 H new ATOM 0 HD21 LEU A 11 4.507 7.012 -5.375 1.00 0.00 H new ATOM 0 HD22 LEU A 11 6.072 6.221 -5.679 1.00 0.00 H new ATOM 0 HD23 LEU A 11 4.888 6.385 -6.997 1.00 0.00 H new ATOM 188 N TRP A 12 6.801 2.947 -8.909 1.00 0.00 N ATOM 189 CA TRP A 12 8.147 2.951 -9.540 1.00 0.00 C ATOM 190 C TRP A 12 8.076 2.485 -11.004 1.00 0.00 C ATOM 191 O TRP A 12 9.095 2.260 -11.633 1.00 0.00 O ATOM 192 CB TRP A 12 8.975 1.961 -8.695 1.00 0.00 C ATOM 193 CG TRP A 12 8.694 2.149 -7.207 1.00 0.00 C ATOM 194 CD1 TRP A 12 8.443 1.163 -6.297 1.00 0.00 C ATOM 195 CD2 TRP A 12 8.603 3.400 -6.459 1.00 0.00 C ATOM 196 NE1 TRP A 12 8.254 1.735 -5.054 1.00 0.00 N ATOM 197 CE2 TRP A 12 8.338 3.107 -5.100 1.00 0.00 C ATOM 198 CE3 TRP A 12 8.738 4.742 -6.826 1.00 0.00 C ATOM 199 CZ2 TRP A 12 8.215 4.116 -4.144 1.00 0.00 C ATOM 200 CZ3 TRP A 12 8.612 5.764 -5.871 1.00 0.00 C ATOM 201 CH2 TRP A 12 8.354 5.450 -4.531 1.00 0.00 C ATOM 0 H TRP A 12 6.378 2.025 -8.804 1.00 0.00 H new ATOM 0 HA TRP A 12 8.584 3.949 -9.561 1.00 0.00 H new ATOM 0 HB2 TRP A 12 8.737 0.939 -8.988 1.00 0.00 H new ATOM 0 HB3 TRP A 12 10.037 2.109 -8.890 1.00 0.00 H new ATOM 0 HD1 TRP A 12 8.399 0.106 -6.514 1.00 0.00 H new ATOM 0 HE1 TRP A 12 8.073 1.203 -4.203 1.00 0.00 H new ATOM 0 HE3 TRP A 12 8.942 4.996 -7.856 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 8.014 3.867 -3.113 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 8.715 6.796 -6.171 1.00 0.00 H new ATOM 0 HH2 TRP A 12 8.263 6.238 -3.798 1.00 0.00 H new ATOM 212 N ASN A 13 6.892 2.341 -11.556 1.00 0.00 N ATOM 213 CA ASN A 13 6.774 1.895 -12.978 1.00 0.00 C ATOM 214 C ASN A 13 5.675 2.686 -13.695 1.00 0.00 C ATOM 215 O ASN A 13 5.081 2.140 -14.612 1.00 0.00 O ATOM 216 CB ASN A 13 6.421 0.402 -12.899 1.00 0.00 C ATOM 217 CG ASN A 13 5.070 0.212 -12.200 1.00 0.00 C ATOM 218 OD1 ASN A 13 4.566 1.118 -11.568 1.00 0.00 O ATOM 219 ND2 ASN A 13 4.458 -0.939 -12.289 1.00 0.00 N ATOM 220 OXT ASN A 13 5.443 3.823 -13.316 1.00 0.00 O ATOM 0 H ASN A 13 6.006 2.513 -11.082 1.00 0.00 H new ATOM 0 HA ASN A 13 7.691 2.061 -13.543 1.00 0.00 H new ATOM 0 HB2 ASN A 13 6.382 -0.023 -13.902 1.00 0.00 H new ATOM 0 HB3 ASN A 13 7.198 -0.134 -12.355 1.00 0.00 H new ATOM 0 HD21 ASN A 13 3.558 -1.075 -11.828 1.00 0.00 H new ATOM 0 HD22 ASN A 13 4.880 -1.701 -12.820 1.00 0.00 H new TER 227 ASN A 13