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+ -164:sc= -0.469 (180deg=-1.15) 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 K(o=0,f=-0.78) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 3.060 8.317 4.415 1.00 0.00 N ATOM 2 CA GLU A 1 3.726 7.498 5.463 1.00 0.00 C ATOM 3 C GLU A 1 5.121 7.064 5.022 1.00 0.00 C ATOM 4 O GLU A 1 5.978 6.764 5.854 1.00 0.00 O ATOM 5 CB GLU A 1 2.865 6.265 5.749 1.00 0.00 C ATOM 6 CG GLU A 1 1.371 6.547 5.762 1.00 0.00 C ATOM 7 CD GLU A 1 0.943 7.373 6.958 1.00 0.00 C ATOM 8 OE1 GLU A 1 1.447 8.506 7.108 1.00 0.00 O ATOM 9 OE2 GLU A 1 0.104 6.888 7.746 1.00 0.00 O ATOM 0 H1 GLU A 1 2.249 8.818 4.830 1.00 0.00 H new ATOM 0 H2 GLU A 1 3.736 9.009 4.033 1.00 0.00 H new ATOM 0 H3 GLU A 1 2.729 7.697 3.648 1.00 0.00 H new ATOM 0 HA GLU A 1 3.833 8.101 6.365 1.00 0.00 H new ATOM 0 HB2 GLU A 1 3.075 5.505 4.997 1.00 0.00 H new ATOM 0 HB3 GLU A 1 3.155 5.847 6.713 1.00 0.00 H new ATOM 0 HG2 GLU A 1 1.096 7.071 4.847 1.00 0.00 H new ATOM 0 HG3 GLU A 1 0.827 5.602 5.764 1.00 0.00 H new ATOM 18 N LEU A 2 5.341 7.025 3.711 1.00 0.00 N ATOM 19 CA LEU A 2 6.630 6.618 3.166 1.00 0.00 C ATOM 20 C LEU A 2 6.962 5.190 3.585 1.00 0.00 C ATOM 21 O LEU A 2 8.130 4.828 3.724 1.00 0.00 O ATOM 22 CB LEU A 2 7.732 7.570 3.636 1.00 0.00 C ATOM 23 CG LEU A 2 7.696 8.963 3.006 1.00 0.00 C ATOM 24 CD1 LEU A 2 6.761 9.877 3.785 1.00 0.00 C ATOM 25 CD2 LEU A 2 9.096 9.555 2.945 1.00 0.00 C ATOM 0 H LEU A 2 4.644 7.270 3.008 1.00 0.00 H new ATOM 0 HA LEU A 2 6.569 6.658 2.078 1.00 0.00 H new ATOM 0 HB2 LEU A 2 7.662 7.676 4.719 1.00 0.00 H new ATOM 0 HB3 LEU A 2 8.699 7.116 3.422 1.00 0.00 H new ATOM 0 HG LEU A 2 7.316 8.872 1.988 1.00 0.00 H new ATOM 0 HD11 LEU A 2 6.748 10.864 3.322 1.00 0.00 H new ATOM 0 HD12 LEU A 2 5.754 9.459 3.777 1.00 0.00 H new ATOM 0 HD13 LEU A 2 7.110 9.963 4.814 1.00 0.00 H new ATOM 0 HD21 LEU A 2 9.052 10.546 2.494 1.00 0.00 H new ATOM 0 HD22 LEU A 2 9.502 9.633 3.953 1.00 0.00 H new ATOM 0 HD23 LEU A 2 9.738 8.911 2.344 1.00 0.00 H new ATOM 37 N LEU A 3 5.924 4.385 3.788 1.00 0.00 N ATOM 38 CA LEU A 3 6.101 2.997 4.195 1.00 0.00 C ATOM 39 C LEU A 3 6.402 2.109 2.991 1.00 0.00 C ATOM 40 O LEU A 3 5.988 2.404 1.870 1.00 0.00 O ATOM 41 CB LEU A 3 4.850 2.493 4.917 1.00 0.00 C ATOM 42 CG LEU A 3 5.119 1.646 6.162 1.00 0.00 C ATOM 43 CD1 LEU A 3 5.778 2.485 7.246 1.00 0.00 C ATOM 44 CD2 LEU A 3 3.827 1.028 6.674 1.00 0.00 C ATOM 0 H LEU A 3 4.951 4.671 3.677 1.00 0.00 H new ATOM 0 HA LEU A 3 6.950 2.950 4.877 1.00 0.00 H new ATOM 0 HB2 LEU A 3 4.244 3.352 5.205 1.00 0.00 H new ATOM 0 HB3 LEU A 3 4.257 1.905 4.217 1.00 0.00 H new ATOM 0 HG LEU A 3 5.801 0.840 5.891 1.00 0.00 H new ATOM 0 HD11 LEU A 3 5.962 1.866 8.124 1.00 0.00 H new ATOM 0 HD12 LEU A 3 6.724 2.880 6.876 1.00 0.00 H new ATOM 0 HD13 LEU A 3 5.121 3.312 7.516 1.00 0.00 H new ATOM 0 HD21 LEU A 3 4.036 0.429 7.560 1.00 0.00 H new ATOM 0 HD22 LEU A 3 3.122 1.819 6.929 1.00 0.00 H new ATOM 0 HD23 LEU A 3 3.396 0.393 5.900 1.00 0.00 H new ATOM 56 N GLU A 4 7.125 1.020 3.232 1.00 0.00 N ATOM 57 CA GLU A 4 7.480 0.087 2.170 1.00 0.00 C ATOM 58 C GLU A 4 6.378 -0.949 1.965 1.00 0.00 C ATOM 59 O GLU A 4 6.202 -1.473 0.865 1.00 0.00 O ATOM 60 CB GLU A 4 8.804 -0.610 2.496 1.00 0.00 C ATOM 61 CG GLU A 4 9.907 -0.323 1.490 1.00 0.00 C ATOM 62 CD GLU A 4 10.153 1.161 1.302 1.00 0.00 C ATOM 63 OE1 GLU A 4 10.464 1.842 2.302 1.00 0.00 O ATOM 64 OE2 GLU A 4 10.035 1.642 0.156 1.00 0.00 O ATOM 0 H GLU A 4 7.476 0.762 4.154 1.00 0.00 H new ATOM 0 HA GLU A 4 7.596 0.653 1.245 1.00 0.00 H new ATOM 0 HB2 GLU A 4 9.136 -0.296 3.486 1.00 0.00 H new ATOM 0 HB3 GLU A 4 8.637 -1.686 2.542 1.00 0.00 H new ATOM 0 HG2 GLU A 4 10.829 -0.801 1.821 1.00 0.00 H new ATOM 0 HG3 GLU A 4 9.644 -0.768 0.531 1.00 0.00 H new ATOM 71 N LEU A 5 5.636 -1.237 3.031 1.00 0.00 N ATOM 72 CA LEU A 5 4.550 -2.209 2.966 1.00 0.00 C ATOM 73 C LEU A 5 3.239 -1.557 2.524 1.00 0.00 C ATOM 74 O LEU A 5 2.172 -2.162 2.631 1.00 0.00 O ATOM 75 CB LEU A 5 4.362 -2.883 4.322 1.00 0.00 C ATOM 76 CG LEU A 5 4.234 -1.911 5.487 1.00 0.00 C ATOM 77 CD1 LEU A 5 2.880 -2.056 6.166 1.00 0.00 C ATOM 78 CD2 LEU A 5 5.361 -2.116 6.488 1.00 0.00 C ATOM 0 H LEU A 5 5.767 -0.811 3.949 1.00 0.00 H new ATOM 0 HA LEU A 5 4.822 -2.959 2.223 1.00 0.00 H new ATOM 0 HB2 LEU A 5 3.470 -3.508 4.284 1.00 0.00 H new ATOM 0 HB3 LEU A 5 5.208 -3.546 4.507 1.00 0.00 H new ATOM 0 HG LEU A 5 4.310 -0.898 5.091 1.00 0.00 H new ATOM 0 HD11 LEU A 5 2.811 -1.352 6.995 1.00 0.00 H new ATOM 0 HD12 LEU A 5 2.088 -1.848 5.447 1.00 0.00 H new ATOM 0 HD13 LEU A 5 2.769 -3.073 6.543 1.00 0.00 H new ATOM 0 HD21 LEU A 5 5.249 -1.411 7.312 1.00 0.00 H new ATOM 0 HD22 LEU A 5 5.323 -3.134 6.875 1.00 0.00 H new ATOM 0 HD23 LEU A 5 6.319 -1.950 5.996 1.00 0.00 H new ATOM 90 N ASP A 6 3.320 -0.323 2.028 1.00 0.00 N ATOM 91 CA ASP A 6 2.135 0.398 1.575 1.00 0.00 C ATOM 92 C ASP A 6 1.813 0.083 0.113 1.00 0.00 C ATOM 93 O ASP A 6 1.004 0.770 -0.511 1.00 0.00 O ATOM 94 CB ASP A 6 2.334 1.905 1.747 1.00 0.00 C ATOM 95 CG ASP A 6 1.938 2.387 3.129 1.00 0.00 C ATOM 96 OD1 ASP A 6 1.880 1.552 4.056 1.00 0.00 O ATOM 97 OD2 ASP A 6 1.685 3.600 3.283 1.00 0.00 O ATOM 0 H ASP A 6 4.193 0.196 1.930 1.00 0.00 H new ATOM 0 HA ASP A 6 1.295 0.071 2.187 1.00 0.00 H new ATOM 0 HB2 ASP A 6 3.379 2.154 1.564 1.00 0.00 H new ATOM 0 HB3 ASP A 6 1.745 2.434 0.998 1.00 0.00 H new ATOM 102 N LYS A 7 2.445 -0.955 -0.429 1.00 0.00 N ATOM 103 CA LYS A 7 2.221 -1.350 -1.812 1.00 0.00 C ATOM 104 C LYS A 7 0.891 -2.089 -1.979 1.00 0.00 C ATOM 105 O LYS A 7 0.518 -2.462 -3.091 1.00 0.00 O ATOM 106 CB LYS A 7 3.371 -2.232 -2.292 1.00 0.00 C ATOM 107 CG LYS A 7 3.311 -2.545 -3.774 1.00 0.00 C ATOM 108 CD LYS A 7 4.697 -2.778 -4.354 1.00 0.00 C ATOM 109 CE LYS A 7 4.982 -4.260 -4.538 1.00 0.00 C ATOM 110 NZ LYS A 7 6.264 -4.495 -5.258 1.00 0.00 N ATOM 0 H LYS A 7 3.117 -1.537 0.072 1.00 0.00 H new ATOM 0 HA LYS A 7 2.177 -0.444 -2.417 1.00 0.00 H new ATOM 0 HB2 LYS A 7 4.316 -1.736 -2.071 1.00 0.00 H new ATOM 0 HB3 LYS A 7 3.362 -3.166 -1.730 1.00 0.00 H new ATOM 0 HG2 LYS A 7 2.695 -3.430 -3.935 1.00 0.00 H new ATOM 0 HG3 LYS A 7 2.829 -1.721 -4.301 1.00 0.00 H new ATOM 0 HD2 LYS A 7 4.781 -2.268 -5.314 1.00 0.00 H new ATOM 0 HD3 LYS A 7 5.447 -2.341 -3.694 1.00 0.00 H new ATOM 0 HE2 LYS A 7 5.019 -4.746 -3.563 1.00 0.00 H new ATOM 0 HE3 LYS A 7 4.165 -4.720 -5.093 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 6.421 -5.518 -5.363 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 6.220 -4.053 -6.199 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 7.048 -4.078 -4.716 1.00 0.00 H new ATOM 124 N TRP A 8 0.179 -2.297 -0.873 1.00 0.00 N ATOM 125 CA TRP A 8 -1.106 -2.989 -0.911 1.00 0.00 C ATOM 126 C TRP A 8 -2.214 -2.084 -1.451 1.00 0.00 C ATOM 127 O TRP A 8 -3.349 -2.524 -1.633 1.00 0.00 O ATOM 128 CB TRP A 8 -1.478 -3.491 0.485 1.00 0.00 C ATOM 129 CG TRP A 8 -0.767 -4.751 0.877 1.00 0.00 C ATOM 130 CD1 TRP A 8 0.402 -5.229 0.356 1.00 0.00 C ATOM 131 CD2 TRP A 8 -1.179 -5.694 1.873 1.00 0.00 C ATOM 132 NE1 TRP A 8 0.741 -6.411 0.968 1.00 0.00 N ATOM 133 CE2 TRP A 8 -0.213 -6.718 1.902 1.00 0.00 C ATOM 134 CE3 TRP A 8 -2.270 -5.773 2.743 1.00 0.00 C ATOM 135 CZ2 TRP A 8 -0.305 -7.805 2.768 1.00 0.00 C ATOM 136 CZ3 TRP A 8 -2.361 -6.853 3.601 1.00 0.00 C ATOM 137 CH2 TRP A 8 -1.383 -7.855 3.608 1.00 0.00 C ATOM 0 H TRP A 8 0.470 -1.997 0.057 1.00 0.00 H new ATOM 0 HA TRP A 8 -1.005 -3.839 -1.586 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -1.251 -2.713 1.214 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -2.554 -3.662 0.526 1.00 0.00 H new ATOM 0 HD1 TRP A 8 0.975 -4.748 -0.423 1.00 0.00 H new ATOM 0 HE1 TRP A 8 1.569 -6.970 0.761 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -3.028 -5.004 2.745 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 0.447 -8.580 2.776 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -3.200 -6.925 4.277 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -1.482 -8.685 4.292 1.00 0.00 H new ATOM 148 N ALA A 9 -1.882 -0.820 -1.706 1.00 0.00 N ATOM 149 CA ALA A 9 -2.855 0.135 -2.225 1.00 0.00 C ATOM 150 C ALA A 9 -3.354 -0.270 -3.611 1.00 0.00 C ATOM 151 O ALA A 9 -4.371 0.237 -4.085 1.00 0.00 O ATOM 152 CB ALA A 9 -2.248 1.530 -2.270 1.00 0.00 C ATOM 0 H ALA A 9 -0.948 -0.435 -1.562 1.00 0.00 H new ATOM 0 HA ALA A 9 -3.712 0.139 -1.551 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -2.983 2.234 -2.659 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -1.953 1.831 -1.265 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -1.372 1.525 -2.919 1.00 0.00 H new ATOM 158 N SER A 10 -2.634 -1.185 -4.258 1.00 0.00 N ATOM 159 CA SER A 10 -3.009 -1.652 -5.589 1.00 0.00 C ATOM 160 C SER A 10 -4.404 -2.273 -5.592 1.00 0.00 C ATOM 161 O SER A 10 -5.023 -2.425 -6.645 1.00 0.00 O ATOM 162 CB SER A 10 -1.985 -2.666 -6.104 1.00 0.00 C ATOM 163 OG SER A 10 -1.761 -2.506 -7.494 1.00 0.00 O ATOM 0 H SER A 10 -1.790 -1.616 -3.882 1.00 0.00 H new ATOM 0 HA SER A 10 -3.023 -0.786 -6.251 1.00 0.00 H new ATOM 0 HB2 SER A 10 -1.045 -2.544 -5.565 1.00 0.00 H new ATOM 0 HB3 SER A 10 -2.338 -3.678 -5.904 1.00 0.00 H new ATOM 0 HG SER A 10 -1.102 -3.165 -7.797 1.00 0.00 H new ATOM 169 N LEU A 11 -4.894 -2.628 -4.411 1.00 0.00 N ATOM 170 CA LEU A 11 -6.217 -3.231 -4.283 1.00 0.00 C ATOM 171 C LEU A 11 -7.314 -2.169 -4.311 1.00 0.00 C ATOM 172 O LEU A 11 -8.502 -2.491 -4.280 1.00 0.00 O ATOM 173 CB LEU A 11 -6.311 -4.041 -2.989 1.00 0.00 C ATOM 174 CG LEU A 11 -5.050 -4.823 -2.620 1.00 0.00 C ATOM 175 CD1 LEU A 11 -5.033 -5.138 -1.132 1.00 0.00 C ATOM 176 CD2 LEU A 11 -4.957 -6.102 -3.439 1.00 0.00 C ATOM 0 H LEU A 11 -4.397 -2.509 -3.528 1.00 0.00 H new ATOM 0 HA LEU A 11 -6.363 -3.897 -5.134 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -6.551 -3.362 -2.171 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -7.142 -4.741 -3.077 1.00 0.00 H new ATOM 0 HG LEU A 11 -4.182 -4.205 -2.849 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -4.128 -5.695 -0.888 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -5.051 -4.208 -0.563 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -5.907 -5.737 -0.877 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -4.053 -6.646 -3.163 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -5.830 -6.725 -3.242 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -4.921 -5.853 -4.500 1.00 0.00 H new ATOM 188 N TRP A 12 -6.910 -0.905 -4.373 1.00 0.00 N ATOM 189 CA TRP A 12 -7.859 0.201 -4.407 1.00 0.00 C ATOM 190 C TRP A 12 -7.847 0.885 -5.771 1.00 0.00 C ATOM 191 O TRP A 12 -7.682 2.102 -5.869 1.00 0.00 O ATOM 192 CB TRP A 12 -7.534 1.214 -3.306 1.00 0.00 C ATOM 193 CG TRP A 12 -8.748 1.723 -2.590 1.00 0.00 C ATOM 194 CD1 TRP A 12 -9.306 1.207 -1.455 1.00 0.00 C ATOM 195 CD2 TRP A 12 -9.556 2.846 -2.961 1.00 0.00 C ATOM 196 NE1 TRP A 12 -10.411 1.941 -1.098 1.00 0.00 N ATOM 197 CE2 TRP A 12 -10.585 2.953 -2.006 1.00 0.00 C ATOM 198 CE3 TRP A 12 -9.509 3.773 -4.007 1.00 0.00 C ATOM 199 CZ2 TRP A 12 -11.557 3.948 -2.067 1.00 0.00 C ATOM 200 CZ3 TRP A 12 -10.474 4.761 -4.066 1.00 0.00 C ATOM 201 CH2 TRP A 12 -11.486 4.842 -3.101 1.00 0.00 C ATOM 0 H TRP A 12 -5.931 -0.621 -4.401 1.00 0.00 H new ATOM 0 HA TRP A 12 -8.857 -0.201 -4.234 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -6.862 0.751 -2.583 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -6.999 2.057 -3.744 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -8.933 0.348 -0.917 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -11.005 1.762 -0.289 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -8.732 3.718 -4.756 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -12.339 4.012 -1.325 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -10.447 5.482 -4.869 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -12.225 5.626 -3.174 1.00 0.00 H new ATOM 212 N ASN A 13 -8.023 0.094 -6.825 1.00 0.00 N ATOM 213 CA ASN A 13 -8.032 0.622 -8.184 1.00 0.00 C ATOM 214 C ASN A 13 -9.306 0.215 -8.917 1.00 0.00 C ATOM 215 O ASN A 13 -9.642 0.872 -9.925 1.00 0.00 O ATOM 216 CB ASN A 13 -6.806 0.127 -8.954 1.00 0.00 C ATOM 217 CG ASN A 13 -5.517 0.741 -8.446 1.00 0.00 C ATOM 218 OD1 ASN A 13 -5.128 0.535 -7.296 1.00 0.00 O ATOM 219 ND2 ASN A 13 -4.847 1.503 -9.302 1.00 0.00 N ATOM 220 OXT ASN A 13 -9.956 -0.757 -8.478 1.00 0.00 O ATOM 0 H ASN A 13 -8.161 -0.915 -6.764 1.00 0.00 H new ATOM 0 HA ASN A 13 -8.000 1.710 -8.125 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -6.744 -0.958 -8.874 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -6.925 0.363 -10.012 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -3.973 1.945 -9.016 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -5.206 1.647 -10.246 1.00 0.00 H new TER 227 ASN A 13