USER MOD reduce.3.24.130724 H: found=0, std=0, add=102, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 102 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 3 THR OG1 : rot 94:sc= 1.1 USER MOD Set 1.2: A 10 THR OG1 : rot 180:sc= -1.44 USER MOD Single : A 1 SER N :NH3+ 132:sc= 0.304 (180deg=0.0148) USER MOD Single : A 1 SER OG : rot 180:sc= 0.136 USER MOD Single : A 6 ASN : amide:sc= -0.389 X(o=-0.39,f=-0.089) USER MOD Single : A 8 LYS NZ :NH3+ -109:sc= 1.16 (180deg=0.55) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 7.613 3.260 4.109 1.00 0.00 N ATOM 2 CA SER A 1 6.340 2.744 4.677 1.00 0.00 C ATOM 3 C SER A 1 5.461 2.130 3.592 1.00 0.00 C ATOM 4 O SER A 1 5.844 2.080 2.424 1.00 0.00 O ATOM 5 CB SER A 1 5.607 3.900 5.360 1.00 0.00 C ATOM 6 OG SER A 1 6.522 4.796 5.968 1.00 0.00 O ATOM 0 H1 SER A 1 7.785 4.223 4.461 1.00 0.00 H new ATOM 0 H2 SER A 1 8.398 2.641 4.397 1.00 0.00 H new ATOM 0 H3 SER A 1 7.548 3.277 3.071 1.00 0.00 H new ATOM 0 HA SER A 1 6.563 1.960 5.401 1.00 0.00 H new ATOM 0 HB2 SER A 1 5.002 4.434 4.628 1.00 0.00 H new ATOM 0 HB3 SER A 1 4.923 3.507 6.113 1.00 0.00 H new ATOM 0 HG SER A 1 6.029 5.527 6.396 1.00 0.00 H new ATOM 14 N TRP A 2 4.280 1.665 3.988 1.00 0.00 N ATOM 15 CA TRP A 2 3.346 1.055 3.049 1.00 0.00 C ATOM 16 C TRP A 2 2.222 2.020 2.700 1.00 0.00 C ATOM 17 O TRP A 2 1.955 2.963 3.445 1.00 0.00 O ATOM 18 CB TRP A 2 2.782 -0.242 3.632 1.00 0.00 C ATOM 19 CG TRP A 2 3.585 -1.436 3.220 1.00 0.00 C ATOM 20 CD1 TRP A 2 4.668 -1.960 3.864 1.00 0.00 C ATOM 21 CD2 TRP A 2 3.388 -2.234 2.049 1.00 0.00 C ATOM 22 NE1 TRP A 2 5.159 -3.034 3.163 1.00 0.00 N ATOM 23 CE2 TRP A 2 4.389 -3.223 2.044 1.00 0.00 C ATOM 24 CE3 TRP A 2 2.461 -2.210 1.004 1.00 0.00 C ATOM 25 CZ2 TRP A 2 4.489 -4.174 1.031 1.00 0.00 C ATOM 26 CZ3 TRP A 2 2.561 -3.147 0.006 1.00 0.00 C ATOM 27 CH2 TRP A 2 3.569 -4.119 0.019 1.00 0.00 C ATOM 0 H TRP A 2 3.948 1.699 4.952 1.00 0.00 H new ATOM 0 HA TRP A 2 3.884 0.819 2.131 1.00 0.00 H new ATOM 0 HB2 TRP A 2 2.765 -0.174 4.720 1.00 0.00 H new ATOM 0 HB3 TRP A 2 1.750 -0.368 3.305 1.00 0.00 H new ATOM 0 HD1 TRP A 2 5.079 -1.585 4.790 1.00 0.00 H new ATOM 0 HE1 TRP A 2 5.965 -3.599 3.431 1.00 0.00 H new ATOM 0 HE3 TRP A 2 1.678 -1.466 0.982 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 5.264 -4.927 1.044 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 1.848 -3.134 -0.805 1.00 0.00 H new ATOM 0 HH2 TRP A 2 3.621 -4.839 -0.785 1.00 0.00 H new ATOM 38 N THR A 3 1.563 1.792 1.564 1.00 0.00 N ATOM 39 CA THR A 3 0.473 2.672 1.148 1.00 0.00 C ATOM 40 C THR A 3 -0.827 1.897 0.985 1.00 0.00 C ATOM 41 O THR A 3 -0.915 0.963 0.190 1.00 0.00 O ATOM 42 CB THR A 3 0.828 3.388 -0.158 1.00 0.00 C ATOM 43 OG1 THR A 3 2.194 3.199 -0.483 1.00 0.00 O ATOM 44 CG2 THR A 3 0.573 4.879 -0.109 1.00 0.00 C ATOM 0 H THR A 3 1.760 1.021 0.926 1.00 0.00 H new ATOM 0 HA THR A 3 0.330 3.417 1.930 1.00 0.00 H new ATOM 0 HB THR A 3 0.179 2.946 -0.913 1.00 0.00 H new ATOM 0 HG1 THR A 3 2.283 2.434 -1.088 1.00 0.00 H new ATOM 0 HG21 THR A 3 0.845 5.326 -1.065 1.00 0.00 H new ATOM 0 HG22 THR A 3 -0.483 5.061 0.089 1.00 0.00 H new ATOM 0 HG23 THR A 3 1.173 5.325 0.684 1.00 0.00 H new ATOM 52 N TRP A 4 -1.834 2.299 1.750 1.00 0.00 N ATOM 53 CA TRP A 4 -3.141 1.656 1.714 1.00 0.00 C ATOM 54 C TRP A 4 -4.077 2.411 0.775 1.00 0.00 C ATOM 55 O TRP A 4 -4.318 3.605 0.957 1.00 0.00 O ATOM 56 CB TRP A 4 -3.727 1.623 3.126 1.00 0.00 C ATOM 57 CG TRP A 4 -4.852 0.673 3.313 1.00 0.00 C ATOM 58 CD1 TRP A 4 -6.021 0.920 3.946 1.00 0.00 C ATOM 59 CD2 TRP A 4 -4.896 -0.676 2.889 1.00 0.00 C ATOM 60 NE1 TRP A 4 -6.815 -0.203 3.925 1.00 0.00 N ATOM 61 CE2 TRP A 4 -6.136 -1.202 3.276 1.00 0.00 C ATOM 62 CE3 TRP A 4 -3.999 -1.476 2.212 1.00 0.00 C ATOM 63 CZ2 TRP A 4 -6.500 -2.516 3.000 1.00 0.00 C ATOM 64 CZ3 TRP A 4 -4.349 -2.784 1.933 1.00 0.00 C ATOM 65 CH2 TRP A 4 -5.595 -3.293 2.326 1.00 0.00 C ATOM 0 H TRP A 4 -1.769 3.075 2.409 1.00 0.00 H new ATOM 0 HA TRP A 4 -3.030 0.637 1.343 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -2.933 1.366 3.827 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -4.069 2.625 3.385 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -6.292 1.861 4.401 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -7.750 -0.280 4.325 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -3.039 -1.087 1.905 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -7.459 -2.908 3.305 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -3.654 -3.421 1.406 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -5.846 -4.317 2.093 1.00 0.00 H new ATOM 76 N GLU A 5 -4.597 1.719 -0.235 1.00 0.00 N ATOM 77 CA GLU A 5 -5.495 2.346 -1.199 1.00 0.00 C ATOM 78 C GLU A 5 -6.650 1.425 -1.584 1.00 0.00 C ATOM 79 O GLU A 5 -6.448 0.381 -2.204 1.00 0.00 O ATOM 80 CB GLU A 5 -4.719 2.754 -2.452 1.00 0.00 C ATOM 81 CG GLU A 5 -5.276 3.993 -3.135 1.00 0.00 C ATOM 82 CD GLU A 5 -4.806 5.278 -2.483 1.00 0.00 C ATOM 83 OE1 GLU A 5 -5.518 5.787 -1.593 1.00 0.00 O ATOM 84 OE2 GLU A 5 -3.725 5.776 -2.863 1.00 0.00 O1- ATOM 0 H GLU A 5 -4.413 0.730 -0.406 1.00 0.00 H new ATOM 0 HA GLU A 5 -5.918 3.231 -0.724 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -3.678 2.935 -2.182 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -4.726 1.925 -3.160 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -4.977 3.991 -4.183 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -6.365 3.956 -3.114 1.00 0.00 H new ATOM 91 N ASN A 6 -7.864 1.836 -1.228 1.00 0.00 N ATOM 92 CA ASN A 6 -9.070 1.074 -1.547 1.00 0.00 C ATOM 93 C ASN A 6 -8.922 -0.412 -1.220 1.00 0.00 C ATOM 94 O ASN A 6 -9.290 -1.270 -2.024 1.00 0.00 O ATOM 95 CB ASN A 6 -9.423 1.250 -3.025 1.00 0.00 C ATOM 96 CG ASN A 6 -10.896 1.540 -3.230 1.00 0.00 C ATOM 97 OD1 ASN A 6 -11.554 0.916 -4.063 1.00 0.00 O ATOM 98 ND2 ASN A 6 -11.422 2.492 -2.469 1.00 0.00 N ATOM 0 H ASN A 6 -8.040 2.699 -0.714 1.00 0.00 H new ATOM 0 HA ASN A 6 -9.875 1.465 -0.925 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -8.832 2.065 -3.444 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -9.153 0.347 -3.572 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -12.409 2.732 -2.562 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -10.839 2.983 -1.791 1.00 0.00 H new ATOM 105 N GLY A 7 -8.399 -0.716 -0.037 1.00 0.00 N ATOM 106 CA GLY A 7 -8.240 -2.101 0.361 1.00 0.00 C ATOM 107 C GLY A 7 -7.018 -2.762 -0.251 1.00 0.00 C ATOM 108 O GLY A 7 -6.943 -3.989 -0.316 1.00 0.00 O ATOM 0 H GLY A 7 -8.084 -0.031 0.650 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -8.168 -2.154 1.447 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -9.130 -2.660 0.073 1.00 0.00 H new ATOM 112 N LYS A 8 -6.058 -1.959 -0.704 1.00 0.00 N ATOM 113 CA LYS A 8 -4.847 -2.503 -1.312 1.00 0.00 C ATOM 114 C LYS A 8 -3.591 -1.818 -0.779 1.00 0.00 C ATOM 115 O LYS A 8 -3.560 -0.601 -0.601 1.00 0.00 O ATOM 116 CB LYS A 8 -4.910 -2.344 -2.835 1.00 0.00 C ATOM 117 CG LYS A 8 -4.399 -3.553 -3.604 1.00 0.00 C ATOM 118 CD LYS A 8 -2.906 -3.762 -3.402 1.00 0.00 C ATOM 119 CE LYS A 8 -2.617 -5.075 -2.690 1.00 0.00 C ATOM 120 NZ LYS A 8 -1.186 -5.190 -2.295 1.00 0.00 N1+ ATOM 0 H LYS A 8 -6.094 -0.940 -0.662 1.00 0.00 H new ATOM 0 HA LYS A 8 -4.792 -3.560 -1.051 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -5.942 -2.150 -3.128 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -4.327 -1.470 -3.123 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.938 -4.444 -3.280 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -4.607 -3.423 -4.666 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.402 -3.753 -4.369 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -2.497 -2.935 -2.822 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -3.246 -5.153 -1.803 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.881 -5.907 -3.342 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -0.718 -5.903 -2.890 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -0.716 -4.271 -2.421 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -1.123 -5.477 -1.297 1.00 0.00 H new ATOM 134 N TRP A 9 -2.552 -2.612 -0.544 1.00 0.00 N ATOM 135 CA TRP A 9 -1.280 -2.099 -0.052 1.00 0.00 C ATOM 136 C TRP A 9 -0.291 -1.942 -1.200 1.00 0.00 C ATOM 137 O TRP A 9 -0.063 -2.881 -1.963 1.00 0.00 O ATOM 138 CB TRP A 9 -0.702 -3.063 0.974 1.00 0.00 C ATOM 139 CG TRP A 9 -1.156 -2.810 2.356 1.00 0.00 C ATOM 140 CD1 TRP A 9 -1.772 -3.691 3.154 1.00 0.00 C ATOM 141 CD2 TRP A 9 -1.011 -1.609 3.097 1.00 0.00 C ATOM 142 NE1 TRP A 9 -2.032 -3.124 4.381 1.00 0.00 N ATOM 143 CE2 TRP A 9 -1.569 -1.832 4.366 1.00 0.00 C ATOM 144 CE3 TRP A 9 -0.463 -0.370 2.806 1.00 0.00 C ATOM 145 CZ2 TRP A 9 -1.588 -0.847 5.349 1.00 0.00 C ATOM 146 CZ3 TRP A 9 -0.480 0.607 3.772 1.00 0.00 C ATOM 147 CH2 TRP A 9 -1.038 0.367 5.031 1.00 0.00 C ATOM 0 H TRP A 9 -2.568 -3.622 -0.688 1.00 0.00 H new ATOM 0 HA TRP A 9 -1.452 -1.126 0.408 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -0.972 -4.081 0.694 1.00 0.00 H new ATOM 0 HB3 TRP A 9 0.386 -3.002 0.943 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -2.028 -4.702 2.875 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -2.490 -3.585 5.167 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -0.030 -0.175 1.836 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -2.018 -1.032 6.322 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -0.055 1.576 3.555 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -1.036 1.156 5.769 1.00 0.00 H new ATOM 158 N THR A 10 0.306 -0.766 -1.312 1.00 0.00 N ATOM 159 CA THR A 10 1.282 -0.515 -2.362 1.00 0.00 C ATOM 160 C THR A 10 2.617 -0.111 -1.752 1.00 0.00 C ATOM 161 O THR A 10 2.695 0.839 -0.973 1.00 0.00 O ATOM 162 CB THR A 10 0.775 0.565 -3.319 1.00 0.00 C ATOM 163 OG1 THR A 10 0.130 1.605 -2.608 1.00 0.00 O ATOM 164 CG2 THR A 10 -0.205 0.035 -4.344 1.00 0.00 C ATOM 0 H THR A 10 0.134 0.026 -0.693 1.00 0.00 H new ATOM 0 HA THR A 10 1.426 -1.433 -2.932 1.00 0.00 H new ATOM 0 HB THR A 10 1.661 0.934 -3.837 1.00 0.00 H new ATOM 0 HG1 THR A 10 -0.185 2.286 -3.239 1.00 0.00 H new ATOM 0 HG21 THR A 10 -0.528 0.849 -4.993 1.00 0.00 H new ATOM 0 HG22 THR A 10 0.277 -0.738 -4.943 1.00 0.00 H new ATOM 0 HG23 THR A 10 -1.071 -0.388 -3.835 1.00 0.00 H new ATOM 172 N TRP A 11 3.662 -0.852 -2.096 1.00 0.00 N ATOM 173 CA TRP A 11 4.993 -0.588 -1.568 1.00 0.00 C ATOM 174 C TRP A 11 5.721 0.466 -2.394 1.00 0.00 C ATOM 175 O TRP A 11 5.464 0.623 -3.588 1.00 0.00 O ATOM 176 CB TRP A 11 5.806 -1.882 -1.531 1.00 0.00 C ATOM 177 CG TRP A 11 7.209 -1.689 -1.044 1.00 0.00 C ATOM 178 CD1 TRP A 11 8.361 -1.958 -1.725 1.00 0.00 C ATOM 179 CD2 TRP A 11 7.605 -1.179 0.231 1.00 0.00 C ATOM 180 NE1 TRP A 11 9.451 -1.649 -0.948 1.00 0.00 N ATOM 181 CE2 TRP A 11 9.012 -1.168 0.258 1.00 0.00 C ATOM 182 CE3 TRP A 11 6.906 -0.730 1.352 1.00 0.00 C ATOM 183 CZ2 TRP A 11 9.732 -0.725 1.366 1.00 0.00 C ATOM 184 CZ3 TRP A 11 7.619 -0.292 2.450 1.00 0.00 C ATOM 185 CH2 TRP A 11 9.019 -0.291 2.450 1.00 0.00 C ATOM 0 H TRP A 11 3.613 -1.642 -2.740 1.00 0.00 H new ATOM 0 HA TRP A 11 4.883 -0.201 -0.555 1.00 0.00 H new ATOM 0 HB2 TRP A 11 5.301 -2.601 -0.886 1.00 0.00 H new ATOM 0 HB3 TRP A 11 5.833 -2.314 -2.531 1.00 0.00 H new ATOM 0 HD1 TRP A 11 8.409 -2.356 -2.728 1.00 0.00 H new ATOM 0 HE1 TRP A 11 10.427 -1.759 -1.223 1.00 0.00 H new ATOM 0 HE3 TRP A 11 5.826 -0.725 1.361 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 10.812 -0.724 1.369 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 7.088 0.056 3.324 1.00 0.00 H new ATOM 0 HH2 TRP A 11 9.547 0.060 3.324 1.00 0.00 H new ATOM 196 N LYS A 12 6.635 1.183 -1.747 1.00 0.00 N ATOM 197 CA LYS A 12 7.407 2.222 -2.417 1.00 0.00 C ATOM 198 C LYS A 12 8.508 2.755 -1.505 1.00 0.00 C ATOM 199 O LYS A 12 8.232 3.321 -0.448 1.00 0.00 O ATOM 200 CB LYS A 12 6.490 3.366 -2.855 1.00 0.00 C ATOM 201 CG LYS A 12 6.043 3.268 -4.306 1.00 0.00 C ATOM 202 CD LYS A 12 4.530 3.351 -4.433 1.00 0.00 C ATOM 203 CE LYS A 12 4.059 4.793 -4.533 1.00 0.00 C ATOM 204 NZ LYS A 12 2.577 4.887 -4.651 1.00 0.00 N1+ ATOM 0 H LYS A 12 6.859 1.063 -0.759 1.00 0.00 H new ATOM 0 HA LYS A 12 7.873 1.783 -3.299 1.00 0.00 H new ATOM 0 HB2 LYS A 12 5.609 3.381 -2.213 1.00 0.00 H new ATOM 0 HB3 LYS A 12 7.009 4.313 -2.707 1.00 0.00 H new ATOM 0 HG2 LYS A 12 6.502 4.071 -4.883 1.00 0.00 H new ATOM 0 HG3 LYS A 12 6.393 2.328 -4.732 1.00 0.00 H new ATOM 0 HD2 LYS A 12 4.207 2.799 -5.316 1.00 0.00 H new ATOM 0 HD3 LYS A 12 4.064 2.874 -3.571 1.00 0.00 H new ATOM 0 HE2 LYS A 12 4.389 5.344 -3.652 1.00 0.00 H new ATOM 0 HE3 LYS A 12 4.523 5.267 -5.398 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 2.297 5.886 -4.717 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 2.264 4.383 -5.505 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 2.134 4.458 -3.814 1.00 0.00 H new HETATM 218 N NH2 A 13 9.760 2.472 -1.846 1.00 0.00 N TER 219 NH2 A 13