USER MOD reduce.3.24.130724 H: found=0, std=0, add=96, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 96 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 Set 1.1: A 4 ASN : amide:sc= 0.619 X(o=1.2,f=1.4) USER MOD Set 1.2: A 7 THR OG1 : rot 180:sc= 0.558 USER MOD Single : A 1 LYS N :NH3+ 138:sc= 0.086 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 150:sc= 0.322 (180deg=0.0943) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.000953) USER MOD Single : A 11 THR OG1 : rot 5:sc= 0.182 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -9.388 2.389 -1.653 1.00 0.00 N ATOM 2 CA LYS A 1 -8.033 1.800 -1.565 1.00 0.00 C ATOM 3 C LYS A 1 -6.974 2.894 -1.707 1.00 0.00 C ATOM 4 O LYS A 1 -7.243 3.890 -2.373 1.00 0.00 O ATOM 5 CB LYS A 1 -7.825 0.669 -2.595 1.00 0.00 C ATOM 6 CG LYS A 1 -7.938 1.107 -4.070 1.00 0.00 C ATOM 7 CD LYS A 1 -7.466 -0.009 -5.014 1.00 0.00 C ATOM 8 CE LYS A 1 -7.314 0.523 -6.444 1.00 0.00 C ATOM 9 NZ LYS A 1 -6.587 -0.443 -7.302 1.00 0.00 N ATOM 0 H1 LYS A 1 -9.995 1.778 -2.236 1.00 0.00 H new ATOM 0 H2 LYS A 1 -9.793 2.471 -0.699 1.00 0.00 H new ATOM 0 H3 LYS A 1 -9.329 3.333 -2.086 1.00 0.00 H new ATOM 0 HA LYS A 1 -7.927 1.343 -0.581 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -6.841 0.229 -2.436 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -8.559 -0.114 -2.406 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -8.972 1.367 -4.297 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -7.340 2.004 -4.234 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -6.514 -0.409 -4.666 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -8.181 -0.831 -5.000 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -8.299 0.720 -6.868 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -6.779 1.472 -6.426 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -6.913 -0.348 -8.285 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -5.566 -0.249 -7.256 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -6.770 -1.411 -6.968 1.00 0.00 H new ATOM 25 N THR A 2 -5.793 2.695 -1.118 1.00 0.00 N ATOM 26 CA THR A 2 -4.644 3.615 -1.143 1.00 0.00 C ATOM 27 C THR A 2 -3.378 2.852 -1.545 1.00 0.00 C ATOM 28 O THR A 2 -3.188 1.706 -1.131 1.00 0.00 O ATOM 29 CB THR A 2 -4.449 4.275 0.234 1.00 0.00 C ATOM 30 OG1 THR A 2 -5.665 4.834 0.680 1.00 0.00 O ATOM 31 CG2 THR A 2 -3.429 5.415 0.191 1.00 0.00 C ATOM 0 H THR A 2 -5.598 1.848 -0.584 1.00 0.00 H new ATOM 0 HA THR A 2 -4.839 4.398 -1.875 1.00 0.00 H new ATOM 0 HB THR A 2 -4.094 3.490 0.902 1.00 0.00 H new ATOM 0 HG1 THR A 2 -5.532 5.250 1.557 1.00 0.00 H new ATOM 0 HG21 THR A 2 -3.326 5.849 1.186 1.00 0.00 H new ATOM 0 HG22 THR A 2 -2.464 5.028 -0.138 1.00 0.00 H new ATOM 0 HG23 THR A 2 -3.769 6.181 -0.506 1.00 0.00 H new ATOM 39 N TRP A 3 -2.521 3.459 -2.372 1.00 0.00 N ATOM 40 CA TRP A 3 -1.242 2.871 -2.771 1.00 0.00 C ATOM 41 C TRP A 3 -0.187 3.062 -1.677 1.00 0.00 C ATOM 42 O TRP A 3 -0.040 4.163 -1.148 1.00 0.00 O ATOM 43 CB TRP A 3 -0.761 3.514 -4.075 1.00 0.00 C ATOM 44 CG TRP A 3 0.538 2.966 -4.584 1.00 0.00 C ATOM 45 CD1 TRP A 3 1.739 3.585 -4.513 1.00 0.00 C ATOM 46 CD2 TRP A 3 0.787 1.680 -5.229 1.00 0.00 C ATOM 47 NE1 TRP A 3 2.705 2.786 -5.096 1.00 0.00 N ATOM 48 CE2 TRP A 3 2.167 1.611 -5.577 1.00 0.00 C ATOM 49 CE3 TRP A 3 -0.018 0.571 -5.564 1.00 0.00 C ATOM 50 CZ2 TRP A 3 2.711 0.517 -6.266 1.00 0.00 C ATOM 51 CZ3 TRP A 3 0.519 -0.540 -6.242 1.00 0.00 C ATOM 52 CH2 TRP A 3 1.878 -0.564 -6.601 1.00 0.00 C ATOM 0 H TRP A 3 -2.697 4.375 -2.784 1.00 0.00 H new ATOM 0 HA TRP A 3 -1.387 1.802 -2.924 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -1.526 3.376 -4.839 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -0.655 4.588 -3.921 1.00 0.00 H new ATOM 0 HD1 TRP A 3 1.916 4.554 -4.069 1.00 0.00 H new ATOM 0 HE1 TRP A 3 3.692 3.035 -5.162 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -1.064 0.574 -5.296 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 3.757 0.506 -6.536 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -0.116 -1.378 -6.488 1.00 0.00 H new ATOM 0 HH2 TRP A 3 2.281 -1.412 -7.134 1.00 0.00 H new ATOM 63 N ASN A 4 0.577 2.008 -1.376 1.00 0.00 N ATOM 64 CA ASN A 4 1.682 2.037 -0.427 1.00 0.00 C ATOM 65 C ASN A 4 3.039 2.080 -1.159 1.00 0.00 C ATOM 66 O ASN A 4 3.555 1.020 -1.535 1.00 0.00 O ATOM 67 CB ASN A 4 1.582 0.835 0.524 1.00 0.00 C ATOM 68 CG ASN A 4 2.625 0.944 1.627 1.00 0.00 C ATOM 69 OD1 ASN A 4 2.902 2.014 2.144 1.00 0.00 O ATOM 70 ND2 ASN A 4 3.276 -0.135 2.000 1.00 0.00 N ATOM 0 H ASN A 4 0.437 1.090 -1.799 1.00 0.00 H new ATOM 0 HA ASN A 4 1.616 2.947 0.169 1.00 0.00 H new ATOM 0 HB2 ASN A 4 0.584 0.791 0.961 1.00 0.00 H new ATOM 0 HB3 ASN A 4 1.727 -0.091 -0.033 1.00 0.00 H new ATOM 0 HD21 ASN A 4 4.002 -0.071 2.713 1.00 0.00 H new ATOM 0 HD22 ASN A 4 3.055 -1.036 1.576 1.00 0.00 H new ATOM 77 N PRO A 5 3.659 3.265 -1.341 1.00 0.00 N ATOM 78 CA PRO A 5 4.942 3.393 -2.035 1.00 0.00 C ATOM 79 C PRO A 5 6.109 2.724 -1.292 1.00 0.00 C ATOM 80 O PRO A 5 7.125 2.432 -1.914 1.00 0.00 O ATOM 81 CB PRO A 5 5.167 4.901 -2.204 1.00 0.00 C ATOM 82 CG PRO A 5 4.404 5.507 -1.030 1.00 0.00 C ATOM 83 CD PRO A 5 3.202 4.575 -0.892 1.00 0.00 C ATOM 0 HA PRO A 5 4.908 2.873 -2.992 1.00 0.00 H new ATOM 0 HB2 PRO A 5 6.226 5.155 -2.169 1.00 0.00 H new ATOM 0 HB3 PRO A 5 4.785 5.260 -3.160 1.00 0.00 H new ATOM 0 HG2 PRO A 5 5.007 5.527 -0.122 1.00 0.00 H new ATOM 0 HG3 PRO A 5 4.099 6.534 -1.232 1.00 0.00 H new ATOM 0 HD2 PRO A 5 2.855 4.535 0.141 1.00 0.00 H new ATOM 0 HD3 PRO A 5 2.365 4.925 -1.496 1.00 0.00 H new ATOM 91 N ALA A 6 5.964 2.439 0.011 1.00 0.00 N ATOM 92 CA ALA A 6 6.968 1.732 0.803 1.00 0.00 C ATOM 93 C ALA A 6 7.134 0.250 0.413 1.00 0.00 C ATOM 94 O ALA A 6 8.220 -0.296 0.595 1.00 0.00 O ATOM 95 CB ALA A 6 6.591 1.860 2.283 1.00 0.00 C ATOM 0 H ALA A 6 5.135 2.698 0.546 1.00 0.00 H new ATOM 0 HA ALA A 6 7.935 2.194 0.603 1.00 0.00 H new ATOM 0 HB1 ALA A 6 7.329 1.338 2.893 1.00 0.00 H new ATOM 0 HB2 ALA A 6 6.568 2.913 2.563 1.00 0.00 H new ATOM 0 HB3 ALA A 6 5.608 1.420 2.447 1.00 0.00 H new ATOM 101 N THR A 7 6.086 -0.401 -0.122 1.00 0.00 N ATOM 102 CA THR A 7 6.120 -1.823 -0.523 1.00 0.00 C ATOM 103 C THR A 7 5.739 -2.077 -1.981 1.00 0.00 C ATOM 104 O THR A 7 6.185 -3.073 -2.544 1.00 0.00 O ATOM 105 CB THR A 7 5.206 -2.700 0.352 1.00 0.00 C ATOM 106 OG1 THR A 7 3.860 -2.265 0.286 1.00 0.00 O ATOM 107 CG2 THR A 7 5.638 -2.752 1.816 1.00 0.00 C ATOM 0 H THR A 7 5.185 0.046 -0.290 1.00 0.00 H new ATOM 0 HA THR A 7 7.166 -2.096 -0.385 1.00 0.00 H new ATOM 0 HB THR A 7 5.294 -3.706 -0.058 1.00 0.00 H new ATOM 0 HG1 THR A 7 3.302 -2.840 0.850 1.00 0.00 H new ATOM 0 HG21 THR A 7 4.951 -3.387 2.376 1.00 0.00 H new ATOM 0 HG22 THR A 7 6.646 -3.160 1.884 1.00 0.00 H new ATOM 0 HG23 THR A 7 5.625 -1.746 2.235 1.00 0.00 H new ATOM 115 N GLY A 8 4.914 -1.222 -2.596 1.00 0.00 N ATOM 116 CA GLY A 8 4.439 -1.406 -3.968 1.00 0.00 C ATOM 117 C GLY A 8 3.154 -2.238 -4.072 1.00 0.00 C ATOM 118 O GLY A 8 3.029 -3.086 -4.961 1.00 0.00 O ATOM 0 H GLY A 8 4.556 -0.377 -2.150 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.265 -0.428 -4.417 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.222 -1.890 -4.552 1.00 0.00 H new ATOM 122 N LYS A 9 2.189 -2.000 -3.172 1.00 0.00 N ATOM 123 CA LYS A 9 0.851 -2.608 -3.212 1.00 0.00 C ATOM 124 C LYS A 9 -0.246 -1.608 -2.845 1.00 0.00 C ATOM 125 O LYS A 9 0.018 -0.557 -2.267 1.00 0.00 O ATOM 126 CB LYS A 9 0.803 -3.856 -2.301 1.00 0.00 C ATOM 127 CG LYS A 9 1.162 -5.183 -2.996 1.00 0.00 C ATOM 128 CD LYS A 9 0.075 -5.705 -3.960 1.00 0.00 C ATOM 129 CE LYS A 9 0.263 -5.292 -5.429 1.00 0.00 C ATOM 130 NZ LYS A 9 1.391 -6.008 -6.068 1.00 0.00 N ATOM 0 H LYS A 9 2.319 -1.368 -2.382 1.00 0.00 H new ATOM 0 HA LYS A 9 0.657 -2.920 -4.238 1.00 0.00 H new ATOM 0 HB2 LYS A 9 1.487 -3.704 -1.466 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -0.199 -3.943 -1.881 1.00 0.00 H new ATOM 0 HG2 LYS A 9 2.091 -5.050 -3.551 1.00 0.00 H new ATOM 0 HG3 LYS A 9 1.351 -5.940 -2.235 1.00 0.00 H new ATOM 0 HD2 LYS A 9 0.052 -6.793 -3.903 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -0.896 -5.347 -3.618 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -0.654 -5.494 -5.982 1.00 0.00 H new ATOM 0 HE3 LYS A 9 0.438 -4.218 -5.484 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 1.472 -5.712 -7.062 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 2.274 -5.782 -5.567 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 1.221 -7.033 -6.025 1.00 0.00 H new ATOM 144 N TRP A 10 -1.486 -1.964 -3.184 1.00 0.00 N ATOM 145 CA TRP A 10 -2.691 -1.296 -2.702 1.00 0.00 C ATOM 146 C TRP A 10 -3.067 -1.811 -1.302 1.00 0.00 C ATOM 147 O TRP A 10 -2.763 -2.950 -0.949 1.00 0.00 O ATOM 148 CB TRP A 10 -3.823 -1.514 -3.719 1.00 0.00 C ATOM 149 CG TRP A 10 -3.673 -0.718 -4.987 1.00 0.00 C ATOM 150 CD1 TRP A 10 -3.183 -1.166 -6.166 1.00 0.00 C ATOM 151 CD2 TRP A 10 -3.972 0.695 -5.197 1.00 0.00 C ATOM 152 NE1 TRP A 10 -3.135 -0.123 -7.076 1.00 0.00 N ATOM 153 CE2 TRP A 10 -3.602 1.052 -6.525 1.00 0.00 C ATOM 154 CE3 TRP A 10 -4.533 1.706 -4.393 1.00 0.00 C ATOM 155 CZ2 TRP A 10 -3.748 2.357 -7.019 1.00 0.00 C ATOM 156 CZ3 TRP A 10 -4.708 3.014 -4.882 1.00 0.00 C ATOM 157 CH2 TRP A 10 -4.305 3.344 -6.187 1.00 0.00 C ATOM 0 H TRP A 10 -1.682 -2.741 -3.815 1.00 0.00 H new ATOM 0 HA TRP A 10 -2.513 -0.225 -2.608 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -3.871 -2.573 -3.971 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -4.772 -1.255 -3.250 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -2.876 -2.182 -6.367 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -2.797 -0.213 -8.034 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -4.835 1.473 -3.382 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -3.437 2.600 -8.024 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -5.154 3.768 -4.251 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -4.423 4.354 -6.550 1.00 0.00 H new ATOM 168 N THR A 11 -3.728 -0.952 -0.524 1.00 0.00 N ATOM 169 CA THR A 11 -4.305 -1.212 0.804 1.00 0.00 C ATOM 170 C THR A 11 -5.721 -0.644 0.874 1.00 0.00 C ATOM 171 O THR A 11 -6.063 0.271 0.122 1.00 0.00 O ATOM 172 CB THR A 11 -3.454 -0.582 1.930 1.00 0.00 C ATOM 173 OG1 THR A 11 -2.906 0.665 1.546 1.00 0.00 O ATOM 174 CG2 THR A 11 -2.325 -1.505 2.395 1.00 0.00 C ATOM 0 H THR A 11 -3.887 0.010 -0.822 1.00 0.00 H new ATOM 0 HA THR A 11 -4.323 -2.292 0.949 1.00 0.00 H new ATOM 0 HB THR A 11 -4.141 -0.427 2.762 1.00 0.00 H new ATOM 0 HG1 THR A 11 -3.241 0.910 0.658 1.00 0.00 H new ATOM 0 HG21 THR A 11 -1.757 -1.015 3.186 1.00 0.00 H new ATOM 0 HG22 THR A 11 -2.748 -2.435 2.774 1.00 0.00 H new ATOM 0 HG23 THR A 11 -1.664 -1.723 1.556 1.00 0.00 H new ATOM 182 N GLU A 12 -6.531 -1.154 1.804 1.00 0.00 N ATOM 183 CA GLU A 12 -7.952 -0.826 1.964 1.00 0.00 C ATOM 184 C GLU A 12 -8.219 -0.105 3.287 1.00 0.00 C ATOM 185 O GLU A 12 -7.817 -0.644 4.342 1.00 0.00 O ATOM 186 CB GLU A 12 -8.806 -2.099 1.814 1.00 0.00 C ATOM 187 CG GLU A 12 -8.858 -2.644 0.373 1.00 0.00 C ATOM 188 CD GLU A 12 -7.550 -3.300 -0.103 1.00 0.00 C ATOM 189 OE1 GLU A 12 -7.165 -4.333 0.481 1.00 0.00 O ATOM 190 OE2 GLU A 12 -6.954 -2.762 -1.074 1.00 0.00 O ATOM 191 OXT GLU A 12 -8.808 0.995 3.193 1.00 0.00 O ATOM 0 H GLU A 12 -6.205 -1.832 2.493 1.00 0.00 H new ATOM 0 HA GLU A 12 -8.239 -0.132 1.175 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -8.408 -2.872 2.471 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -9.821 -1.887 2.150 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -9.664 -3.374 0.302 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -9.108 -1.827 -0.303 1.00 0.00 H new TER 198 GLU A 12