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=0.27) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -0.672 -6.712 -16.888 1.00 0.00 N ATOM 2 CA GLU A 1 -1.550 -5.534 -16.662 1.00 0.00 C ATOM 3 C GLU A 1 -2.277 -5.620 -15.271 1.00 0.00 C ATOM 4 O GLU A 1 -2.924 -6.617 -14.933 1.00 0.00 O ATOM 5 CB GLU A 1 -2.501 -5.397 -17.884 1.00 0.00 C ATOM 6 CG GLU A 1 -3.263 -4.048 -17.985 1.00 0.00 C ATOM 7 CD GLU A 1 -4.136 -3.916 -19.222 1.00 0.00 C ATOM 8 OE1 GLU A 1 -3.629 -3.439 -20.259 1.00 0.00 O ATOM 9 OE2 GLU A 1 -5.329 -4.271 -19.160 1.00 0.00 O ATOM 0 H1 GLU A 1 -0.207 -6.626 -17.814 1.00 0.00 H new ATOM 0 H2 GLU A 1 0.050 -6.756 -16.140 1.00 0.00 H new ATOM 0 H3 GLU A 1 -1.244 -7.580 -16.868 1.00 0.00 H new ATOM 0 HA GLU A 1 -0.965 -4.616 -16.598 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -1.918 -5.535 -18.794 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -3.231 -6.206 -17.848 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -3.887 -3.929 -17.099 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -2.539 -3.233 -17.976 1.00 0.00 H new ATOM 17 N LEU A 2 -2.159 -4.559 -14.453 1.00 0.00 N ATOM 18 CA LEU A 2 -2.883 -4.451 -13.150 1.00 0.00 C ATOM 19 C LEU A 2 -4.339 -3.941 -13.338 1.00 0.00 C ATOM 20 O LEU A 2 -4.481 -2.849 -13.903 1.00 0.00 O ATOM 21 CB LEU A 2 -2.098 -3.433 -12.271 1.00 0.00 C ATOM 22 CG LEU A 2 -2.685 -3.149 -10.861 1.00 0.00 C ATOM 23 CD1 LEU A 2 -2.736 -4.408 -9.985 1.00 0.00 C ATOM 24 CD2 LEU A 2 -1.878 -2.054 -10.155 1.00 0.00 C ATOM 0 H LEU A 2 -1.568 -3.754 -14.663 1.00 0.00 H new ATOM 0 HA LEU A 2 -2.939 -5.436 -12.686 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -1.078 -3.799 -12.150 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -2.036 -2.489 -12.813 1.00 0.00 H new ATOM 0 HG LEU A 2 -3.710 -2.809 -11.007 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -3.154 -4.156 -9.010 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -3.362 -5.160 -10.465 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -1.728 -4.803 -9.857 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -2.303 -1.868 -9.169 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -0.842 -2.377 -10.049 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -1.914 -1.138 -10.745 1.00 0.00 H new ATOM 36 N LEU A 3 -5.414 -4.645 -12.878 1.00 0.00 N ATOM 37 CA LEU A 3 -6.807 -4.209 -13.247 1.00 0.00 C ATOM 38 C LEU A 3 -7.488 -2.914 -12.663 1.00 0.00 C ATOM 39 O LEU A 3 -7.973 -2.117 -13.478 1.00 0.00 O ATOM 40 CB LEU A 3 -7.708 -5.256 -13.983 1.00 0.00 C ATOM 41 CG LEU A 3 -7.566 -5.312 -15.551 1.00 0.00 C ATOM 42 CD1 LEU A 3 -7.632 -3.932 -16.265 1.00 0.00 C ATOM 43 CD2 LEU A 3 -6.256 -5.994 -15.977 1.00 0.00 C ATOM 0 H LEU A 3 -5.359 -5.472 -12.284 1.00 0.00 H new ATOM 0 HA LEU A 3 -6.390 -3.520 -13.981 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -7.482 -6.244 -13.583 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -8.749 -5.044 -13.740 1.00 0.00 H new ATOM 0 HG LEU A 3 -8.435 -5.891 -15.864 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -7.525 -4.073 -17.340 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -8.591 -3.459 -16.055 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -6.826 -3.295 -15.901 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -6.193 -6.014 -17.065 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -5.409 -5.438 -15.575 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -6.235 -7.014 -15.594 1.00 0.00 H new ATOM 55 N GLU A 4 -7.515 -2.602 -11.353 1.00 0.00 N ATOM 56 CA GLU A 4 -7.736 -1.182 -10.917 1.00 0.00 C ATOM 57 C GLU A 4 -6.377 -0.464 -10.605 1.00 0.00 C ATOM 58 O GLU A 4 -5.720 0.021 -11.534 1.00 0.00 O ATOM 59 CB GLU A 4 -8.907 -1.098 -9.899 1.00 0.00 C ATOM 60 CG GLU A 4 -9.410 0.350 -9.628 1.00 0.00 C ATOM 61 CD GLU A 4 -10.545 0.458 -8.630 1.00 0.00 C ATOM 62 OE1 GLU A 4 -10.266 0.599 -7.422 1.00 0.00 O ATOM 63 OE2 GLU A 4 -11.719 0.450 -9.051 1.00 0.00 O ATOM 0 H GLU A 4 -7.393 -3.273 -10.594 1.00 0.00 H new ATOM 0 HA GLU A 4 -8.110 -0.558 -11.728 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -9.739 -1.697 -10.268 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -8.588 -1.543 -8.956 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -8.572 0.948 -9.269 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -9.733 0.789 -10.572 1.00 0.00 H new ATOM 70 N LEU A 5 -5.956 -0.334 -9.334 1.00 0.00 N ATOM 71 CA LEU A 5 -4.755 0.465 -8.949 1.00 0.00 C ATOM 72 C LEU A 5 -4.291 0.154 -7.483 1.00 0.00 C ATOM 73 O LEU A 5 -5.081 -0.044 -6.556 1.00 0.00 O ATOM 74 CB LEU A 5 -5.021 1.992 -9.206 1.00 0.00 C ATOM 75 CG LEU A 5 -3.951 3.040 -8.787 1.00 0.00 C ATOM 76 CD1 LEU A 5 -2.633 2.903 -9.571 1.00 0.00 C ATOM 77 CD2 LEU A 5 -4.509 4.457 -8.989 1.00 0.00 C ATOM 0 H LEU A 5 -6.427 -0.772 -8.543 1.00 0.00 H new ATOM 0 HA LEU A 5 -3.918 0.171 -9.582 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -5.199 2.117 -10.274 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -5.949 2.252 -8.696 1.00 0.00 H new ATOM 0 HG LEU A 5 -3.726 2.856 -7.737 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -1.928 3.662 -9.233 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -2.210 1.913 -9.401 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -2.827 3.037 -10.635 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -3.757 5.189 -8.695 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -4.765 4.601 -10.039 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -5.402 4.587 -8.377 1.00 0.00 H new ATOM 89 N ASP A 6 -2.968 0.235 -7.302 1.00 0.00 N ATOM 90 CA ASP A 6 -2.283 0.096 -5.994 1.00 0.00 C ATOM 91 C ASP A 6 -1.325 1.322 -5.872 1.00 0.00 C ATOM 92 O ASP A 6 -0.375 1.500 -6.645 1.00 0.00 O ATOM 93 CB ASP A 6 -1.472 -1.216 -5.933 1.00 0.00 C ATOM 94 CG ASP A 6 -2.270 -2.482 -5.682 1.00 0.00 C ATOM 95 OD1 ASP A 6 -2.805 -3.062 -6.647 1.00 0.00 O ATOM 96 OD2 ASP A 6 -2.329 -2.920 -4.513 1.00 0.00 O ATOM 0 H ASP A 6 -2.321 0.403 -8.073 1.00 0.00 H new ATOM 0 HA ASP A 6 -3.006 0.065 -5.179 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -0.933 -1.331 -6.874 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -0.723 -1.121 -5.147 1.00 0.00 H new ATOM 101 N LYS A 7 -1.591 2.220 -4.920 1.00 0.00 N ATOM 102 CA LYS A 7 -0.974 3.581 -4.922 1.00 0.00 C ATOM 103 C LYS A 7 0.474 3.748 -4.330 1.00 0.00 C ATOM 104 O LYS A 7 0.755 4.747 -3.663 1.00 0.00 O ATOM 105 CB LYS A 7 -2.066 4.519 -4.301 1.00 0.00 C ATOM 106 CG LYS A 7 -2.502 5.570 -5.336 1.00 0.00 C ATOM 107 CD LYS A 7 -3.645 6.477 -4.864 1.00 0.00 C ATOM 108 CE LYS A 7 -4.004 7.448 -6.001 1.00 0.00 C ATOM 109 NZ LYS A 7 -5.101 8.340 -5.544 1.00 0.00 N ATOM 0 H LYS A 7 -2.222 2.047 -4.137 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.724 3.854 -5.947 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -2.926 3.930 -3.983 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -1.672 5.012 -3.413 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -1.643 6.190 -5.592 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -2.811 5.060 -6.248 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -4.514 5.879 -4.589 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -3.345 7.031 -3.974 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -3.132 8.037 -6.283 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -4.314 6.893 -6.887 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -5.351 9.001 -6.307 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -5.933 7.768 -5.295 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -4.788 8.876 -4.710 1.00 0.00 H new ATOM 123 N TRP A 8 1.399 2.796 -4.574 1.00 0.00 N ATOM 124 CA TRP A 8 2.159 2.168 -3.454 1.00 0.00 C ATOM 125 C TRP A 8 2.763 3.056 -2.297 1.00 0.00 C ATOM 126 O TRP A 8 3.874 3.596 -2.305 1.00 0.00 O ATOM 127 CB TRP A 8 3.057 0.957 -3.868 1.00 0.00 C ATOM 128 CG TRP A 8 2.618 -0.337 -3.143 1.00 0.00 C ATOM 129 CD1 TRP A 8 1.727 -1.286 -3.684 1.00 0.00 C ATOM 130 CD2 TRP A 8 2.789 -0.712 -1.815 1.00 0.00 C ATOM 131 NE1 TRP A 8 1.322 -2.237 -2.729 1.00 0.00 N ATOM 132 CE2 TRP A 8 2.000 -1.864 -1.580 1.00 0.00 C ATOM 133 CE3 TRP A 8 3.625 -0.192 -0.791 1.00 0.00 C ATOM 134 CZ2 TRP A 8 2.055 -2.530 -0.335 1.00 0.00 C ATOM 135 CZ3 TRP A 8 3.686 -0.886 0.424 1.00 0.00 C ATOM 136 CH2 TRP A 8 2.920 -2.028 0.648 1.00 0.00 C ATOM 0 H TRP A 8 1.638 2.449 -5.503 1.00 0.00 H new ATOM 0 HA TRP A 8 1.302 1.768 -2.913 1.00 0.00 H new ATOM 0 HB2 TRP A 8 3.000 0.810 -4.947 1.00 0.00 H new ATOM 0 HB3 TRP A 8 4.098 1.175 -3.631 1.00 0.00 H new ATOM 0 HD1 TRP A 8 1.394 -1.284 -4.711 1.00 0.00 H new ATOM 0 HE1 TRP A 8 0.679 -3.019 -2.854 1.00 0.00 H new ATOM 0 HE3 TRP A 8 4.196 0.711 -0.945 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 1.447 -3.402 -0.146 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 4.341 -0.528 1.204 1.00 0.00 H new ATOM 0 HH2 TRP A 8 2.994 -2.537 1.598 1.00 0.00 H new ATOM 147 N ALA A 9 1.893 3.137 -1.293 1.00 0.00 N ATOM 148 CA ALA A 9 2.016 3.930 -0.073 1.00 0.00 C ATOM 149 C ALA A 9 2.104 2.992 1.171 1.00 0.00 C ATOM 150 O ALA A 9 1.402 1.979 1.282 1.00 0.00 O ATOM 151 CB ALA A 9 0.677 4.705 -0.094 1.00 0.00 C ATOM 0 H ALA A 9 1.019 2.611 -1.313 1.00 0.00 H new ATOM 0 HA ALA A 9 2.900 4.566 -0.022 1.00 0.00 H new ATOM 0 HB1 ALA A 9 0.620 5.357 0.778 1.00 0.00 H new ATOM 0 HB2 ALA A 9 0.619 5.306 -1.001 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -0.153 3.998 -0.073 1.00 0.00 H new ATOM 157 N SER A 10 2.926 3.378 2.149 1.00 0.00 N ATOM 158 CA SER A 10 2.861 2.801 3.518 1.00 0.00 C ATOM 159 C SER A 10 3.012 3.963 4.546 1.00 0.00 C ATOM 160 O SER A 10 4.108 4.435 4.861 1.00 0.00 O ATOM 161 CB SER A 10 3.914 1.686 3.663 1.00 0.00 C ATOM 162 OG SER A 10 3.740 0.982 4.894 1.00 0.00 O ATOM 0 H SER A 10 3.649 4.087 2.031 1.00 0.00 H new ATOM 0 HA SER A 10 1.901 2.324 3.713 1.00 0.00 H new ATOM 0 HB2 SER A 10 3.833 0.992 2.827 1.00 0.00 H new ATOM 0 HB3 SER A 10 4.914 2.117 3.623 1.00 0.00 H new ATOM 0 HG SER A 10 4.417 0.277 4.966 1.00 0.00 H new ATOM 168 N LEU A 11 1.864 4.482 4.976 1.00 0.00 N ATOM 169 CA LEU A 11 1.749 5.631 5.912 1.00 0.00 C ATOM 170 C LEU A 11 0.849 5.159 7.093 1.00 0.00 C ATOM 171 O LEU A 11 -0.057 4.343 6.873 1.00 0.00 O ATOM 172 CB LEU A 11 1.043 6.811 5.166 1.00 0.00 C ATOM 173 CG LEU A 11 1.822 7.699 4.159 1.00 0.00 C ATOM 174 CD1 LEU A 11 2.990 8.440 4.821 1.00 0.00 C ATOM 175 CD2 LEU A 11 2.310 6.965 2.901 1.00 0.00 C ATOM 0 H LEU A 11 0.958 4.116 4.684 1.00 0.00 H new ATOM 0 HA LEU A 11 2.725 5.961 6.269 1.00 0.00 H new ATOM 0 HB2 LEU A 11 0.195 6.387 4.628 1.00 0.00 H new ATOM 0 HB3 LEU A 11 0.637 7.475 5.930 1.00 0.00 H new ATOM 0 HG LEU A 11 1.082 8.425 3.824 1.00 0.00 H new ATOM 0 HD11 LEU A 11 3.504 9.048 4.076 1.00 0.00 H new ATOM 0 HD12 LEU A 11 2.610 9.083 5.615 1.00 0.00 H new ATOM 0 HD13 LEU A 11 3.687 7.716 5.243 1.00 0.00 H new ATOM 0 HD21 LEU A 11 2.843 7.663 2.256 1.00 0.00 H new ATOM 0 HD22 LEU A 11 2.979 6.154 3.189 1.00 0.00 H new ATOM 0 HD23 LEU A 11 1.455 6.556 2.364 1.00 0.00 H new ATOM 187 N TRP A 12 1.005 5.681 8.327 1.00 0.00 N ATOM 188 CA TRP A 12 -0.060 5.465 9.359 1.00 0.00 C ATOM 189 C TRP A 12 -1.122 6.629 9.418 1.00 0.00 C ATOM 190 O TRP A 12 -1.842 6.743 8.414 1.00 0.00 O ATOM 191 CB TRP A 12 0.331 4.287 10.307 1.00 0.00 C ATOM 192 CG TRP A 12 -0.466 3.987 11.573 1.00 0.00 C ATOM 193 CD1 TRP A 12 0.144 3.487 12.742 1.00 0.00 C ATOM 194 CD2 TRP A 12 -1.835 3.887 11.798 1.00 0.00 C ATOM 195 NE1 TRP A 12 -0.799 3.142 13.725 1.00 0.00 N ATOM 196 CE2 TRP A 12 -2.017 3.409 13.121 1.00 0.00 C ATOM 197 CE3 TRP A 12 -2.960 4.096 10.953 1.00 0.00 C ATOM 198 CZ2 TRP A 12 -3.316 3.179 13.622 1.00 0.00 C ATOM 199 CZ3 TRP A 12 -4.236 3.869 11.476 1.00 0.00 C ATOM 200 CH2 TRP A 12 -4.411 3.427 12.791 1.00 0.00 C ATOM 0 H TRP A 12 1.809 6.229 8.635 1.00 0.00 H new ATOM 0 HA TRP A 12 -1.046 5.026 9.511 1.00 0.00 H new ATOM 0 HB2 TRP A 12 0.323 3.379 9.704 1.00 0.00 H new ATOM 0 HB3 TRP A 12 1.363 4.456 10.614 1.00 0.00 H new ATOM 0 HD1 TRP A 12 1.212 3.382 12.867 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -0.627 2.780 14.663 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -2.831 4.422 9.932 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -3.461 2.818 14.629 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -5.102 4.038 10.853 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -5.410 3.275 13.171 1.00 0.00 H new ATOM 211 N ASN A 13 -1.320 7.472 10.445 1.00 0.00 N ATOM 212 CA ASN A 13 -2.481 8.431 10.447 1.00 0.00 C ATOM 213 C ASN A 13 -2.105 9.898 10.798 1.00 0.00 C ATOM 214 O ASN A 13 -1.673 10.175 11.940 1.00 0.00 O ATOM 215 CB ASN A 13 -3.693 7.832 11.216 1.00 0.00 C ATOM 216 CG ASN A 13 -3.529 7.654 12.727 1.00 0.00 C ATOM 217 OD1 ASN A 13 -2.896 6.726 13.215 1.00 0.00 O ATOM 218 ND2 ASN A 13 -4.337 8.322 13.505 1.00 0.00 N ATOM 219 OXT ASN A 13 -2.363 10.796 9.960 1.00 0.00 O ATOM 0 H ASN A 13 -0.722 7.524 11.269 1.00 0.00 H new ATOM 0 HA ASN A 13 -2.816 8.543 9.416 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -4.557 8.473 11.041 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -3.924 6.859 10.782 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -4.427 8.065 14.488 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -4.879 9.101 13.130 1.00 0.00 H new TER 226 ASN A 13