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 9 LYS NZ :NH3+ -171:sc= 0.81 (180deg=0) USER MOD Set 1.2: A 11 THR OG1 : rot 170:sc= 0.712 USER MOD Set 2.1: A 4 ASN : amide:sc= 0.917 X(o=1.7,f=1.7) USER MOD Set 2.2: A 7 THR OG1 : rot 170:sc= 0.784 USER MOD Single : A 1 LYS N :NH3+ 136:sc= 0.0606 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ -169:sc= 1.16 (180deg=1.08) USER MOD Single : A 2 THR OG1 : rot 36:sc= 0.118 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -9.093 3.318 -2.554 1.00 0.00 N ATOM 2 CA LYS A 1 -7.883 2.467 -2.441 1.00 0.00 C ATOM 3 C LYS A 1 -6.704 3.352 -2.049 1.00 0.00 C ATOM 4 O LYS A 1 -6.604 4.457 -2.574 1.00 0.00 O ATOM 5 CB LYS A 1 -7.550 1.764 -3.773 1.00 0.00 C ATOM 6 CG LYS A 1 -8.552 0.701 -4.264 1.00 0.00 C ATOM 7 CD LYS A 1 -8.052 -0.759 -4.182 1.00 0.00 C ATOM 8 CE LYS A 1 -8.152 -1.348 -2.757 1.00 0.00 C ATOM 9 NZ LYS A 1 -8.433 -2.811 -2.739 1.00 0.00 N ATOM 0 H1 LYS A 1 -9.621 3.059 -3.412 1.00 0.00 H new ATOM 0 H2 LYS A 1 -9.697 3.175 -1.719 1.00 0.00 H new ATOM 0 H3 LYS A 1 -8.811 4.317 -2.610 1.00 0.00 H new ATOM 0 HA LYS A 1 -8.073 1.700 -1.691 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -7.457 2.527 -4.546 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -6.573 1.290 -3.673 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -9.467 0.789 -3.678 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -8.814 0.921 -5.299 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -8.634 -1.376 -4.867 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -7.015 -0.802 -4.516 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -7.218 -1.159 -2.227 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -8.939 -0.828 -2.211 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -8.671 -3.107 -1.771 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -9.232 -3.019 -3.371 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -7.592 -3.330 -3.062 1.00 0.00 H new ATOM 25 N THR A 2 -5.818 2.873 -1.175 1.00 0.00 N ATOM 26 CA THR A 2 -4.602 3.577 -0.736 1.00 0.00 C ATOM 27 C THR A 2 -3.359 2.780 -1.124 1.00 0.00 C ATOM 28 O THR A 2 -3.092 1.716 -0.555 1.00 0.00 O ATOM 29 CB THR A 2 -4.601 3.835 0.779 1.00 0.00 C ATOM 30 OG1 THR A 2 -4.847 2.630 1.458 1.00 0.00 O ATOM 31 CG2 THR A 2 -5.634 4.881 1.193 1.00 0.00 C ATOM 0 H THR A 2 -5.925 1.958 -0.737 1.00 0.00 H new ATOM 0 HA THR A 2 -4.589 4.544 -1.239 1.00 0.00 H new ATOM 0 HB THR A 2 -3.620 4.227 1.046 1.00 0.00 H new ATOM 0 HG1 THR A 2 -4.416 1.891 0.980 1.00 0.00 H new ATOM 0 HG21 THR A 2 -5.592 5.026 2.272 1.00 0.00 H new ATOM 0 HG22 THR A 2 -5.418 5.824 0.691 1.00 0.00 H new ATOM 0 HG23 THR A 2 -6.630 4.540 0.911 1.00 0.00 H new ATOM 39 N TRP A 3 -2.622 3.277 -2.121 1.00 0.00 N ATOM 40 CA TRP A 3 -1.328 2.739 -2.537 1.00 0.00 C ATOM 41 C TRP A 3 -0.276 2.934 -1.439 1.00 0.00 C ATOM 42 O TRP A 3 -0.283 3.954 -0.750 1.00 0.00 O ATOM 43 CB TRP A 3 -0.884 3.455 -3.820 1.00 0.00 C ATOM 44 CG TRP A 3 0.427 3.004 -4.383 1.00 0.00 C ATOM 45 CD1 TRP A 3 1.548 3.754 -4.452 1.00 0.00 C ATOM 46 CD2 TRP A 3 0.766 1.722 -4.991 1.00 0.00 C ATOM 47 NE1 TRP A 3 2.563 3.020 -5.036 1.00 0.00 N ATOM 48 CE2 TRP A 3 2.129 1.765 -5.406 1.00 0.00 C ATOM 49 CE3 TRP A 3 0.051 0.536 -5.256 1.00 0.00 C ATOM 50 CZ2 TRP A 3 2.748 0.688 -6.057 1.00 0.00 C ATOM 51 CZ3 TRP A 3 0.658 -0.550 -5.913 1.00 0.00 C ATOM 52 CH2 TRP A 3 2.003 -0.476 -6.314 1.00 0.00 C ATOM 0 H TRP A 3 -2.917 4.083 -2.673 1.00 0.00 H new ATOM 0 HA TRP A 3 -1.428 1.669 -2.720 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -1.654 3.316 -4.579 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -0.825 4.524 -3.618 1.00 0.00 H new ATOM 0 HD1 TRP A 3 1.638 4.772 -4.104 1.00 0.00 H new ATOM 0 HE1 TRP A 3 3.513 3.364 -5.176 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -0.982 0.460 -4.949 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 3.784 0.752 -6.357 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 0.087 -1.445 -6.110 1.00 0.00 H new ATOM 0 HH2 TRP A 3 2.464 -1.312 -6.819 1.00 0.00 H new ATOM 63 N ASN A 4 0.657 1.985 -1.316 1.00 0.00 N ATOM 64 CA ASN A 4 1.776 2.057 -0.383 1.00 0.00 C ATOM 65 C ASN A 4 3.122 2.039 -1.137 1.00 0.00 C ATOM 66 O ASN A 4 3.667 0.952 -1.364 1.00 0.00 O ATOM 67 CB ASN A 4 1.645 0.924 0.647 1.00 0.00 C ATOM 68 CG ASN A 4 2.653 1.095 1.774 1.00 0.00 C ATOM 69 OD1 ASN A 4 2.821 2.171 2.322 1.00 0.00 O ATOM 70 ND2 ASN A 4 3.373 0.062 2.151 1.00 0.00 N ATOM 0 H ASN A 4 0.652 1.131 -1.874 1.00 0.00 H new ATOM 0 HA ASN A 4 1.752 3.002 0.159 1.00 0.00 H new ATOM 0 HB2 ASN A 4 0.635 0.914 1.056 1.00 0.00 H new ATOM 0 HB3 ASN A 4 1.800 -0.037 0.158 1.00 0.00 H new ATOM 0 HD21 ASN A 4 4.063 0.166 2.895 1.00 0.00 H new ATOM 0 HD22 ASN A 4 3.241 -0.843 1.700 1.00 0.00 H new ATOM 77 N PRO A 5 3.682 3.212 -1.515 1.00 0.00 N ATOM 78 CA PRO A 5 4.964 3.311 -2.221 1.00 0.00 C ATOM 79 C PRO A 5 6.125 2.591 -1.523 1.00 0.00 C ATOM 80 O PRO A 5 7.032 2.109 -2.193 1.00 0.00 O ATOM 81 CB PRO A 5 5.272 4.810 -2.342 1.00 0.00 C ATOM 82 CG PRO A 5 3.919 5.495 -2.187 1.00 0.00 C ATOM 83 CD PRO A 5 3.130 4.543 -1.290 1.00 0.00 C ATOM 0 HA PRO A 5 4.870 2.816 -3.187 1.00 0.00 H new ATOM 0 HB2 PRO A 5 5.971 5.134 -1.571 1.00 0.00 H new ATOM 0 HB3 PRO A 5 5.727 5.045 -3.304 1.00 0.00 H new ATOM 0 HG2 PRO A 5 4.019 6.481 -1.734 1.00 0.00 H new ATOM 0 HG3 PRO A 5 3.429 5.636 -3.150 1.00 0.00 H new ATOM 0 HD2 PRO A 5 3.223 4.830 -0.243 1.00 0.00 H new ATOM 0 HD3 PRO A 5 2.068 4.569 -1.535 1.00 0.00 H new ATOM 91 N ALA A 6 6.083 2.493 -0.187 1.00 0.00 N ATOM 92 CA ALA A 6 7.099 1.836 0.631 1.00 0.00 C ATOM 93 C ALA A 6 7.231 0.323 0.371 1.00 0.00 C ATOM 94 O ALA A 6 8.315 -0.224 0.560 1.00 0.00 O ATOM 95 CB ALA A 6 6.760 2.099 2.102 1.00 0.00 C ATOM 0 H ALA A 6 5.318 2.881 0.365 1.00 0.00 H new ATOM 0 HA ALA A 6 8.068 2.256 0.362 1.00 0.00 H new ATOM 0 HB1 ALA A 6 7.504 1.619 2.738 1.00 0.00 H new ATOM 0 HB2 ALA A 6 6.761 3.173 2.289 1.00 0.00 H new ATOM 0 HB3 ALA A 6 5.774 1.692 2.326 1.00 0.00 H new ATOM 101 N THR A 7 6.154 -0.351 -0.061 1.00 0.00 N ATOM 102 CA THR A 7 6.154 -1.796 -0.365 1.00 0.00 C ATOM 103 C THR A 7 5.771 -2.118 -1.809 1.00 0.00 C ATOM 104 O THR A 7 6.123 -3.189 -2.292 1.00 0.00 O ATOM 105 CB THR A 7 5.212 -2.582 0.564 1.00 0.00 C ATOM 106 OG1 THR A 7 3.891 -2.088 0.469 1.00 0.00 O ATOM 107 CG2 THR A 7 5.633 -2.549 2.033 1.00 0.00 C ATOM 0 H THR A 7 5.248 0.093 -0.212 1.00 0.00 H new ATOM 0 HA THR A 7 7.187 -2.104 -0.203 1.00 0.00 H new ATOM 0 HB THR A 7 5.267 -3.616 0.224 1.00 0.00 H new ATOM 0 HG1 THR A 7 3.280 -2.695 0.937 1.00 0.00 H new ATOM 0 HG21 THR A 7 4.923 -3.124 2.628 1.00 0.00 H new ATOM 0 HG22 THR A 7 6.628 -2.983 2.136 1.00 0.00 H new ATOM 0 HG23 THR A 7 5.649 -1.517 2.384 1.00 0.00 H new ATOM 115 N GLY A 8 5.033 -1.233 -2.491 1.00 0.00 N ATOM 116 CA GLY A 8 4.574 -1.444 -3.862 1.00 0.00 C ATOM 117 C GLY A 8 3.288 -2.271 -3.959 1.00 0.00 C ATOM 118 O GLY A 8 3.197 -3.153 -4.810 1.00 0.00 O ATOM 0 H GLY A 8 4.736 -0.340 -2.097 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.409 -0.475 -4.334 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.361 -1.944 -4.427 1.00 0.00 H new ATOM 122 N LYS A 9 2.292 -1.997 -3.100 1.00 0.00 N ATOM 123 CA LYS A 9 0.972 -2.653 -3.136 1.00 0.00 C ATOM 124 C LYS A 9 -0.168 -1.693 -2.781 1.00 0.00 C ATOM 125 O LYS A 9 0.048 -0.664 -2.137 1.00 0.00 O ATOM 126 CB LYS A 9 0.975 -3.920 -2.252 1.00 0.00 C ATOM 127 CG LYS A 9 1.255 -3.676 -0.756 1.00 0.00 C ATOM 128 CD LYS A 9 0.007 -3.761 0.128 1.00 0.00 C ATOM 129 CE LYS A 9 0.391 -3.540 1.595 1.00 0.00 C ATOM 130 NZ LYS A 9 -0.761 -3.043 2.384 1.00 0.00 N ATOM 0 H LYS A 9 2.380 -1.307 -2.354 1.00 0.00 H new ATOM 0 HA LYS A 9 0.782 -2.965 -4.163 1.00 0.00 H new ATOM 0 HB2 LYS A 9 0.008 -4.413 -2.348 1.00 0.00 H new ATOM 0 HB3 LYS A 9 1.725 -4.611 -2.638 1.00 0.00 H new ATOM 0 HG2 LYS A 9 1.985 -4.407 -0.409 1.00 0.00 H new ATOM 0 HG3 LYS A 9 1.707 -2.692 -0.636 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -0.721 -3.012 -0.183 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -0.467 -4.735 0.010 1.00 0.00 H new ATOM 0 HE2 LYS A 9 0.752 -4.475 2.024 1.00 0.00 H new ATOM 0 HE3 LYS A 9 1.211 -2.825 1.655 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -0.437 -2.759 3.330 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -1.184 -2.224 1.902 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -1.472 -3.797 2.474 1.00 0.00 H new ATOM 144 N TRP A 10 -1.387 -2.055 -3.189 1.00 0.00 N ATOM 145 CA TRP A 10 -2.623 -1.361 -2.825 1.00 0.00 C ATOM 146 C TRP A 10 -3.177 -1.868 -1.492 1.00 0.00 C ATOM 147 O TRP A 10 -3.023 -3.036 -1.137 1.00 0.00 O ATOM 148 CB TRP A 10 -3.676 -1.552 -3.926 1.00 0.00 C ATOM 149 CG TRP A 10 -3.437 -0.751 -5.167 1.00 0.00 C ATOM 150 CD1 TRP A 10 -2.957 -1.224 -6.341 1.00 0.00 C ATOM 151 CD2 TRP A 10 -3.661 0.676 -5.373 1.00 0.00 C ATOM 152 NE1 TRP A 10 -2.858 -0.186 -7.249 1.00 0.00 N ATOM 153 CE2 TRP A 10 -3.289 1.008 -6.708 1.00 0.00 C ATOM 154 CE3 TRP A 10 -4.128 1.729 -4.556 1.00 0.00 C ATOM 155 CZ2 TRP A 10 -3.386 2.313 -7.212 1.00 0.00 C ATOM 156 CZ3 TRP A 10 -4.263 3.037 -5.059 1.00 0.00 C ATOM 157 CH2 TRP A 10 -3.887 3.332 -6.382 1.00 0.00 C ATOM 0 H TRP A 10 -1.545 -2.859 -3.797 1.00 0.00 H new ATOM 0 HA TRP A 10 -2.391 -0.301 -2.717 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -3.714 -2.608 -4.194 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -4.654 -1.289 -3.523 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -2.692 -2.252 -6.538 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -2.509 -0.290 -8.202 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -4.386 1.527 -3.527 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -3.080 2.533 -8.224 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -4.657 3.818 -4.426 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -3.983 4.339 -6.760 1.00 0.00 H new ATOM 168 N THR A 11 -3.874 -0.980 -0.785 1.00 0.00 N ATOM 169 CA THR A 11 -4.559 -1.250 0.482 1.00 0.00 C ATOM 170 C THR A 11 -5.941 -0.572 0.463 1.00 0.00 C ATOM 171 O THR A 11 -6.261 0.179 -0.470 1.00 0.00 O ATOM 172 CB THR A 11 -3.691 -0.800 1.687 1.00 0.00 C ATOM 173 OG1 THR A 11 -2.301 -0.771 1.384 1.00 0.00 O ATOM 174 CG2 THR A 11 -3.825 -1.751 2.876 1.00 0.00 C ATOM 0 H THR A 11 -3.982 -0.013 -1.090 1.00 0.00 H new ATOM 0 HA THR A 11 -4.710 -2.323 0.600 1.00 0.00 H new ATOM 0 HB THR A 11 -4.060 0.198 1.924 1.00 0.00 H new ATOM 0 HG1 THR A 11 -1.816 -0.332 2.114 1.00 0.00 H new ATOM 0 HG21 THR A 11 -3.201 -1.398 3.697 1.00 0.00 H new ATOM 0 HG22 THR A 11 -4.865 -1.784 3.200 1.00 0.00 H new ATOM 0 HG23 THR A 11 -3.505 -2.750 2.581 1.00 0.00 H new ATOM 182 N GLU A 12 -6.768 -0.858 1.470 1.00 0.00 N ATOM 183 CA GLU A 12 -8.066 -0.219 1.712 1.00 0.00 C ATOM 184 C GLU A 12 -7.939 1.023 2.598 1.00 0.00 C ATOM 185 O GLU A 12 -8.461 2.068 2.132 1.00 0.00 O ATOM 186 CB GLU A 12 -9.049 -1.256 2.295 1.00 0.00 C ATOM 187 CG GLU A 12 -9.897 -1.914 1.184 1.00 0.00 C ATOM 188 CD GLU A 12 -9.629 -3.409 0.976 1.00 0.00 C ATOM 189 OE1 GLU A 12 -10.034 -4.201 1.842 1.00 0.00 O ATOM 190 OE2 GLU A 12 -9.051 -3.717 -0.119 1.00 0.00 O ATOM 191 OXT GLU A 12 -7.329 0.910 3.679 1.00 0.00 O ATOM 0 H GLU A 12 -6.545 -1.568 2.167 1.00 0.00 H new ATOM 0 HA GLU A 12 -8.463 0.137 0.761 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -8.494 -2.024 2.834 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -9.706 -0.771 3.017 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -10.952 -1.777 1.422 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -9.711 -1.391 0.246 1.00 0.00 H new TER 198 GLU A 12