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 -90:sc= 0.143 USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -10.057 -6.550 -12.926 1.00 0.00 N ATOM 2 CA GLU A 1 -9.699 -5.826 -11.687 1.00 0.00 C ATOM 3 C GLU A 1 -8.303 -6.306 -11.203 1.00 0.00 C ATOM 4 O GLU A 1 -8.140 -7.455 -10.776 1.00 0.00 O ATOM 5 CB GLU A 1 -10.823 -6.016 -10.633 1.00 0.00 C ATOM 6 CG GLU A 1 -10.672 -5.148 -9.363 1.00 0.00 C ATOM 7 CD GLU A 1 -11.812 -5.348 -8.363 1.00 0.00 C ATOM 8 OE1 GLU A 1 -11.707 -6.244 -7.496 1.00 0.00 O ATOM 9 OE2 GLU A 1 -12.817 -4.608 -8.438 1.00 0.00 O ATOM 0 H1 GLU A 1 -10.991 -6.233 -13.256 1.00 0.00 H new ATOM 0 H2 GLU A 1 -9.346 -6.355 -13.660 1.00 0.00 H new ATOM 0 H3 GLU A 1 -10.086 -7.572 -12.735 1.00 0.00 H new ATOM 0 HA GLU A 1 -9.620 -4.753 -11.865 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -11.782 -5.789 -11.099 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -10.852 -7.065 -10.338 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -9.725 -5.385 -8.878 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -10.629 -4.098 -9.651 1.00 0.00 H new ATOM 17 N LEU A 2 -7.312 -5.396 -11.241 1.00 0.00 N ATOM 18 CA LEU A 2 -5.999 -5.589 -10.572 1.00 0.00 C ATOM 19 C LEU A 2 -5.672 -4.287 -9.766 1.00 0.00 C ATOM 20 O LEU A 2 -5.810 -4.335 -8.544 1.00 0.00 O ATOM 21 CB LEU A 2 -4.937 -6.193 -11.541 1.00 0.00 C ATOM 22 CG LEU A 2 -3.511 -6.422 -10.970 1.00 0.00 C ATOM 23 CD1 LEU A 2 -3.457 -7.544 -9.915 1.00 0.00 C ATOM 24 CD2 LEU A 2 -2.508 -6.705 -12.105 1.00 0.00 C ATOM 0 H LEU A 2 -7.392 -4.506 -11.733 1.00 0.00 H new ATOM 0 HA LEU A 2 -6.008 -6.371 -9.813 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -5.314 -7.149 -11.904 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -4.854 -5.535 -12.406 1.00 0.00 H new ATOM 0 HG LEU A 2 -3.230 -5.499 -10.463 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -2.434 -7.656 -9.554 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -4.110 -7.290 -9.080 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -3.788 -8.481 -10.363 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -1.516 -6.862 -11.683 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -2.817 -7.598 -12.649 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -2.481 -5.855 -12.787 1.00 0.00 H new ATOM 36 N LEU A 3 -5.296 -3.080 -10.239 1.00 0.00 N ATOM 37 CA LEU A 3 -4.892 -2.758 -11.638 1.00 0.00 C ATOM 38 C LEU A 3 -3.318 -2.648 -11.699 1.00 0.00 C ATOM 39 O LEU A 3 -2.595 -3.080 -10.793 1.00 0.00 O ATOM 40 CB LEU A 3 -5.649 -1.448 -12.069 1.00 0.00 C ATOM 41 CG LEU A 3 -7.155 -1.483 -12.464 1.00 0.00 C ATOM 42 CD1 LEU A 3 -7.464 -2.453 -13.621 1.00 0.00 C ATOM 43 CD2 LEU A 3 -8.118 -1.684 -11.281 1.00 0.00 C ATOM 0 H LEU A 3 -5.262 -2.260 -9.633 1.00 0.00 H new ATOM 0 HA LEU A 3 -5.170 -3.537 -12.348 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -5.551 -0.738 -11.248 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -5.106 -1.031 -12.917 1.00 0.00 H new ATOM 0 HG LEU A 3 -7.347 -0.476 -12.835 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -8.531 -2.426 -13.843 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -6.901 -2.155 -14.506 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -7.179 -3.465 -13.334 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -9.145 -1.696 -11.646 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -7.897 -2.631 -10.789 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -7.995 -0.868 -10.569 1.00 0.00 H new ATOM 55 N GLU A 4 -2.761 -1.989 -12.737 1.00 0.00 N ATOM 56 CA GLU A 4 -1.450 -1.270 -12.618 1.00 0.00 C ATOM 57 C GLU A 4 -1.370 -0.143 -11.511 1.00 0.00 C ATOM 58 O GLU A 4 -0.269 0.247 -11.115 1.00 0.00 O ATOM 59 CB GLU A 4 -1.117 -0.697 -14.030 1.00 0.00 C ATOM 60 CG GLU A 4 0.346 -0.258 -14.286 1.00 0.00 C ATOM 61 CD GLU A 4 1.339 -1.414 -14.429 1.00 0.00 C ATOM 62 OE1 GLU A 4 1.467 -1.963 -15.546 1.00 0.00 O ATOM 63 OE2 GLU A 4 1.999 -1.774 -13.430 1.00 0.00 O ATOM 0 H GLU A 4 -3.184 -1.933 -13.663 1.00 0.00 H new ATOM 0 HA GLU A 4 -0.713 -1.996 -12.274 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -1.378 -1.452 -14.772 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -1.764 0.162 -14.208 1.00 0.00 H new ATOM 0 HG2 GLU A 4 0.378 0.346 -15.193 1.00 0.00 H new ATOM 0 HG3 GLU A 4 0.669 0.382 -13.465 1.00 0.00 H new ATOM 70 N LEU A 5 -2.522 0.366 -11.022 1.00 0.00 N ATOM 71 CA LEU A 5 -2.617 1.477 -10.045 1.00 0.00 C ATOM 72 C LEU A 5 -2.224 1.007 -8.606 1.00 0.00 C ATOM 73 O LEU A 5 -1.057 1.161 -8.233 1.00 0.00 O ATOM 74 CB LEU A 5 -4.042 2.118 -10.152 1.00 0.00 C ATOM 75 CG LEU A 5 -4.512 2.680 -11.525 1.00 0.00 C ATOM 76 CD1 LEU A 5 -6.028 2.953 -11.510 1.00 0.00 C ATOM 77 CD2 LEU A 5 -3.741 3.944 -11.945 1.00 0.00 C ATOM 0 H LEU A 5 -3.435 0.008 -11.302 1.00 0.00 H new ATOM 0 HA LEU A 5 -1.893 2.257 -10.280 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -4.766 1.366 -9.838 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -4.093 2.931 -9.428 1.00 0.00 H new ATOM 0 HG LEU A 5 -4.294 1.914 -12.269 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -6.337 3.345 -12.479 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -6.563 2.025 -11.307 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -6.259 3.682 -10.733 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -4.111 4.292 -12.910 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -3.887 4.724 -11.198 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -2.679 3.712 -12.025 1.00 0.00 H new ATOM 89 N ASP A 6 -3.175 0.470 -7.802 1.00 0.00 N ATOM 90 CA ASP A 6 -2.989 0.148 -6.354 1.00 0.00 C ATOM 91 C ASP A 6 -2.577 1.415 -5.539 1.00 0.00 C ATOM 92 O ASP A 6 -3.437 2.283 -5.352 1.00 0.00 O ATOM 93 CB ASP A 6 -2.215 -1.178 -6.101 1.00 0.00 C ATOM 94 CG ASP A 6 -2.915 -2.440 -6.631 1.00 0.00 C ATOM 95 OD1 ASP A 6 -3.945 -2.846 -6.050 1.00 0.00 O ATOM 96 OD2 ASP A 6 -2.443 -3.022 -7.631 1.00 0.00 O ATOM 0 H ASP A 6 -4.110 0.243 -8.141 1.00 0.00 H new ATOM 0 HA ASP A 6 -3.955 -0.117 -5.923 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -1.231 -1.103 -6.564 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -2.055 -1.291 -5.029 1.00 0.00 H new ATOM 101 N LYS A 7 -1.292 1.582 -5.146 1.00 0.00 N ATOM 102 CA LYS A 7 -0.728 2.935 -4.867 1.00 0.00 C ATOM 103 C LYS A 7 0.827 2.997 -4.836 1.00 0.00 C ATOM 104 O LYS A 7 1.398 3.865 -5.504 1.00 0.00 O ATOM 105 CB LYS A 7 -1.324 3.662 -3.615 1.00 0.00 C ATOM 106 CG LYS A 7 -1.393 5.194 -3.804 1.00 0.00 C ATOM 107 CD LYS A 7 -2.098 5.935 -2.655 1.00 0.00 C ATOM 108 CE LYS A 7 -2.322 7.421 -2.991 1.00 0.00 C ATOM 109 NZ LYS A 7 -3.059 8.110 -1.915 1.00 0.00 N ATOM 0 H LYS A 7 -0.632 0.815 -5.015 1.00 0.00 H new ATOM 0 HA LYS A 7 -1.061 3.492 -5.743 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -2.324 3.277 -3.416 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -0.715 3.433 -2.741 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -0.380 5.583 -3.906 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -1.914 5.412 -4.737 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.057 5.460 -2.449 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -1.500 5.853 -1.747 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -1.360 7.910 -3.146 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -2.877 7.505 -3.926 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -3.194 9.109 -2.171 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -3.986 7.658 -1.785 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -2.517 8.050 -1.029 1.00 0.00 H new ATOM 123 N TRP A 8 1.502 2.217 -3.964 1.00 0.00 N ATOM 124 CA TRP A 8 2.619 2.761 -3.147 1.00 0.00 C ATOM 125 C TRP A 8 3.954 3.005 -3.921 1.00 0.00 C ATOM 126 O TRP A 8 4.733 2.079 -4.167 1.00 0.00 O ATOM 127 CB TRP A 8 2.815 1.862 -1.891 1.00 0.00 C ATOM 128 CG TRP A 8 3.507 2.568 -0.715 1.00 0.00 C ATOM 129 CD1 TRP A 8 2.869 3.449 0.184 1.00 0.00 C ATOM 130 CD2 TRP A 8 4.831 2.518 -0.308 1.00 0.00 C ATOM 131 NE1 TRP A 8 3.761 3.951 1.145 1.00 0.00 N ATOM 132 CE2 TRP A 8 4.970 3.357 0.828 1.00 0.00 C ATOM 133 CE3 TRP A 8 5.955 1.827 -0.830 1.00 0.00 C ATOM 134 CZ2 TRP A 8 6.230 3.509 1.451 1.00 0.00 C ATOM 135 CZ3 TRP A 8 7.190 1.995 -0.198 1.00 0.00 C ATOM 136 CH2 TRP A 8 7.325 2.821 0.924 1.00 0.00 C ATOM 0 H TRP A 8 1.302 1.229 -3.806 1.00 0.00 H new ATOM 0 HA TRP A 8 2.326 3.766 -2.843 1.00 0.00 H new ATOM 0 HB2 TRP A 8 1.841 1.500 -1.561 1.00 0.00 H new ATOM 0 HB3 TRP A 8 3.402 0.987 -2.172 1.00 0.00 H new ATOM 0 HD1 TRP A 8 1.821 3.706 0.138 1.00 0.00 H new ATOM 0 HE1 TRP A 8 3.563 4.604 1.903 1.00 0.00 H new ATOM 0 HE3 TRP A 8 5.858 1.187 -1.695 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 6.343 4.144 2.317 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 8.057 1.478 -0.582 1.00 0.00 H new ATOM 0 HH2 TRP A 8 8.293 2.928 1.390 1.00 0.00 H new ATOM 147 N ALA A 9 4.212 4.288 -4.227 1.00 0.00 N ATOM 148 CA ALA A 9 5.562 4.785 -4.620 1.00 0.00 C ATOM 149 C ALA A 9 6.251 5.705 -3.550 1.00 0.00 C ATOM 150 O ALA A 9 7.065 6.561 -3.912 1.00 0.00 O ATOM 151 CB ALA A 9 5.370 5.502 -5.976 1.00 0.00 C ATOM 0 H ALA A 9 3.498 5.017 -4.212 1.00 0.00 H new ATOM 0 HA ALA A 9 6.254 3.946 -4.699 1.00 0.00 H new ATOM 0 HB1 ALA A 9 6.328 5.891 -6.321 1.00 0.00 H new ATOM 0 HB2 ALA A 9 4.981 4.796 -6.709 1.00 0.00 H new ATOM 0 HB3 ALA A 9 4.666 6.325 -5.856 1.00 0.00 H new ATOM 157 N SER A 10 5.964 5.516 -2.238 1.00 0.00 N ATOM 158 CA SER A 10 6.470 6.356 -1.117 1.00 0.00 C ATOM 159 C SER A 10 5.845 7.782 -1.048 1.00 0.00 C ATOM 160 O SER A 10 4.947 7.999 -0.228 1.00 0.00 O ATOM 161 CB SER A 10 8.003 6.273 -0.905 1.00 0.00 C ATOM 162 OG SER A 10 8.360 6.811 0.364 1.00 0.00 O ATOM 0 H SER A 10 5.360 4.758 -1.920 1.00 0.00 H new ATOM 0 HA SER A 10 6.078 5.887 -0.215 1.00 0.00 H new ATOM 0 HB2 SER A 10 8.330 5.235 -0.972 1.00 0.00 H new ATOM 0 HB3 SER A 10 8.516 6.820 -1.696 1.00 0.00 H new ATOM 0 HG SER A 10 8.540 7.770 0.274 1.00 0.00 H new ATOM 168 N LEU A 11 6.334 8.741 -1.870 1.00 0.00 N ATOM 169 CA LEU A 11 5.979 10.193 -1.800 1.00 0.00 C ATOM 170 C LEU A 11 6.712 10.932 -0.638 1.00 0.00 C ATOM 171 O LEU A 11 7.545 11.806 -0.897 1.00 0.00 O ATOM 172 CB LEU A 11 4.452 10.499 -1.967 1.00 0.00 C ATOM 173 CG LEU A 11 3.976 11.938 -2.325 1.00 0.00 C ATOM 174 CD1 LEU A 11 4.072 12.940 -1.158 1.00 0.00 C ATOM 175 CD2 LEU A 11 4.627 12.512 -3.598 1.00 0.00 C ATOM 0 H LEU A 11 6.998 8.532 -2.615 1.00 0.00 H new ATOM 0 HA LEU A 11 6.387 10.652 -2.701 1.00 0.00 H new ATOM 0 HB2 LEU A 11 4.071 9.831 -2.740 1.00 0.00 H new ATOM 0 HB3 LEU A 11 3.962 10.219 -1.034 1.00 0.00 H new ATOM 0 HG LEU A 11 2.916 11.806 -2.541 1.00 0.00 H new ATOM 0 HD11 LEU A 11 3.722 13.918 -1.488 1.00 0.00 H new ATOM 0 HD12 LEU A 11 3.453 12.594 -0.330 1.00 0.00 H new ATOM 0 HD13 LEU A 11 5.108 13.017 -0.829 1.00 0.00 H new ATOM 0 HD21 LEU A 11 4.245 13.516 -3.781 1.00 0.00 H new ATOM 0 HD22 LEU A 11 5.708 12.553 -3.467 1.00 0.00 H new ATOM 0 HD23 LEU A 11 4.389 11.873 -4.448 1.00 0.00 H new ATOM 187 N TRP A 12 6.416 10.569 0.623 1.00 0.00 N ATOM 188 CA TRP A 12 7.152 11.048 1.825 1.00 0.00 C ATOM 189 C TRP A 12 8.663 10.648 1.870 1.00 0.00 C ATOM 190 O TRP A 12 9.078 9.634 1.296 1.00 0.00 O ATOM 191 CB TRP A 12 6.385 10.594 3.105 1.00 0.00 C ATOM 192 CG TRP A 12 6.125 9.085 3.315 1.00 0.00 C ATOM 193 CD1 TRP A 12 7.099 8.082 3.526 1.00 0.00 C ATOM 194 CD2 TRP A 12 4.906 8.425 3.361 1.00 0.00 C ATOM 195 NE1 TRP A 12 6.520 6.813 3.695 1.00 0.00 N ATOM 196 CE2 TRP A 12 5.160 7.050 3.601 1.00 0.00 C ATOM 197 CE3 TRP A 12 3.572 8.898 3.249 1.00 0.00 C ATOM 198 CZ2 TRP A 12 4.084 6.144 3.747 1.00 0.00 C ATOM 199 CZ3 TRP A 12 2.528 7.982 3.387 1.00 0.00 C ATOM 200 CH2 TRP A 12 2.779 6.628 3.633 1.00 0.00 C ATOM 0 H TRP A 12 5.654 9.929 0.847 1.00 0.00 H new ATOM 0 HA TRP A 12 7.177 12.136 1.772 1.00 0.00 H new ATOM 0 HB2 TRP A 12 6.940 10.958 3.970 1.00 0.00 H new ATOM 0 HB3 TRP A 12 5.420 11.100 3.109 1.00 0.00 H new ATOM 0 HD1 TRP A 12 8.162 8.269 3.554 1.00 0.00 H new ATOM 0 HE1 TRP A 12 6.993 5.923 3.851 1.00 0.00 H new ATOM 0 HE3 TRP A 12 3.370 9.942 3.061 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 4.268 5.098 3.943 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 1.507 8.325 3.302 1.00 0.00 H new ATOM 0 HH2 TRP A 12 1.949 5.945 3.737 1.00 0.00 H new ATOM 211 N ASN A 13 9.465 11.460 2.581 1.00 0.00 N ATOM 212 CA ASN A 13 10.919 11.211 2.772 1.00 0.00 C ATOM 213 C ASN A 13 11.335 11.622 4.204 1.00 0.00 C ATOM 214 O ASN A 13 11.142 12.796 4.601 1.00 0.00 O ATOM 215 CB ASN A 13 11.796 11.846 1.654 1.00 0.00 C ATOM 216 CG ASN A 13 11.708 13.374 1.439 1.00 0.00 C ATOM 217 OD1 ASN A 13 10.841 13.869 0.720 1.00 0.00 O ATOM 218 ND2 ASN A 13 12.636 14.139 1.988 1.00 0.00 N ATOM 219 OXT ASN A 13 11.906 10.774 4.925 1.00 0.00 O ATOM 0 H ASN A 13 9.132 12.307 3.041 1.00 0.00 H new ATOM 0 HA ASN A 13 11.103 10.141 2.671 1.00 0.00 H new ATOM 0 HB2 ASN A 13 12.836 11.598 1.865 1.00 0.00 H new ATOM 0 HB3 ASN A 13 11.538 11.361 0.712 1.00 0.00 H new ATOM 0 HD21 ASN A 13 12.635 15.144 1.816 1.00 0.00 H new ATOM 0 HD22 ASN A 13 13.353 13.724 2.583 1.00 0.00 H new TER 226 ASN A 13