USER MOD reduce.3.24.130724 H: found=0, std=0, add=100, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 100 hydrogens (2 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 ILE N :NH3+ -177:sc= -0.147 (180deg=-0.155) USER MOD Single : A 5 GLN : amide:sc= -1.49! C(o=-1.5!,f=-4.1!) USER MOD Single : A 9 HIS : no HE2:sc= -1.82 X(o=-1.8,f=-1.6) USER MOD Single : A 10 HIS : no HD1:sc= 0 X(o=0,f=-0.034) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -5.998 5.910 -1.501 1.00 0.00 N ATOM 2 CA ILE A 1 -5.339 6.821 -0.524 1.00 0.00 C ATOM 3 C ILE A 1 -4.359 6.026 0.356 1.00 0.00 C ATOM 4 O ILE A 1 -3.775 6.546 1.285 1.00 0.00 O ATOM 5 CB ILE A 1 -6.497 7.423 0.289 1.00 0.00 C ATOM 6 CG1 ILE A 1 -6.147 8.859 0.694 1.00 0.00 C ATOM 7 CG2 ILE A 1 -6.772 6.589 1.546 1.00 0.00 C ATOM 8 CD1 ILE A 1 -4.774 8.885 1.365 1.00 0.00 C ATOM 0 H1 ILE A 1 -6.620 6.462 -2.125 1.00 0.00 H new ATOM 0 H2 ILE A 1 -5.273 5.430 -2.071 1.00 0.00 H new ATOM 0 H3 ILE A 1 -6.562 5.201 -0.989 1.00 0.00 H new ATOM 0 HA ILE A 1 -4.746 7.604 -0.997 1.00 0.00 H new ATOM 0 HB ILE A 1 -7.393 7.421 -0.331 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -6.146 9.505 -0.184 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -6.903 9.249 1.375 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -7.595 7.034 2.105 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -7.038 5.572 1.257 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -5.879 6.567 2.171 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -4.528 9.908 1.652 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -4.791 8.253 2.253 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -4.022 8.513 0.669 1.00 0.00 H new ATOM 22 N CYS A 2 -4.170 4.769 0.055 1.00 0.00 N ATOM 23 CA CYS A 2 -3.222 3.939 0.855 1.00 0.00 C ATOM 24 C CYS A 2 -2.345 3.112 -0.087 1.00 0.00 C ATOM 25 O CYS A 2 -2.834 2.311 -0.857 1.00 0.00 O ATOM 26 CB CYS A 2 -4.100 3.022 1.704 1.00 0.00 C ATOM 27 SG CYS A 2 -5.282 2.163 0.637 1.00 0.00 S ATOM 0 H CYS A 2 -4.632 4.280 -0.712 1.00 0.00 H new ATOM 0 HA CYS A 2 -2.561 4.546 1.474 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -3.482 2.299 2.236 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -4.630 3.604 2.458 1.00 0.00 H new ATOM 32 N VAL A 3 -1.059 3.305 -0.039 1.00 0.00 N ATOM 33 CA VAL A 3 -0.162 2.533 -0.944 1.00 0.00 C ATOM 34 C VAL A 3 1.181 2.281 -0.271 1.00 0.00 C ATOM 35 O VAL A 3 2.159 1.938 -0.904 1.00 0.00 O ATOM 36 CB VAL A 3 0.006 3.435 -2.154 1.00 0.00 C ATOM 37 CG1 VAL A 3 1.006 2.815 -3.129 1.00 0.00 C ATOM 38 CG2 VAL A 3 -1.344 3.611 -2.853 1.00 0.00 C ATOM 0 H VAL A 3 -0.590 3.961 0.585 1.00 0.00 H new ATOM 0 HA VAL A 3 -0.565 1.555 -1.205 1.00 0.00 H new ATOM 0 HB VAL A 3 0.377 4.406 -1.827 1.00 0.00 H new ATOM 0 HG11 VAL A 3 1.122 3.467 -3.995 1.00 0.00 H new ATOM 0 HG12 VAL A 3 1.970 2.694 -2.634 1.00 0.00 H new ATOM 0 HG13 VAL A 3 0.641 1.841 -3.455 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -1.222 4.259 -3.721 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -1.717 2.639 -3.175 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -2.056 4.061 -2.161 1.00 0.00 H new ATOM 48 N VAL A 4 1.221 2.452 1.007 1.00 0.00 N ATOM 49 CA VAL A 4 2.489 2.228 1.764 1.00 0.00 C ATOM 50 C VAL A 4 3.183 0.955 1.280 1.00 0.00 C ATOM 51 O VAL A 4 2.631 0.173 0.532 1.00 0.00 O ATOM 52 CB VAL A 4 2.075 2.090 3.233 1.00 0.00 C ATOM 53 CG1 VAL A 4 0.779 1.281 3.337 1.00 0.00 C ATOM 54 CG2 VAL A 4 3.177 1.376 4.023 1.00 0.00 C ATOM 0 H VAL A 4 0.426 2.741 1.577 1.00 0.00 H new ATOM 0 HA VAL A 4 3.194 3.047 1.621 1.00 0.00 H new ATOM 0 HB VAL A 4 1.918 3.086 3.646 1.00 0.00 H new ATOM 0 HG11 VAL A 4 0.492 1.187 4.384 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -0.013 1.790 2.787 1.00 0.00 H new ATOM 0 HG13 VAL A 4 0.934 0.289 2.913 1.00 0.00 H new ATOM 0 HG21 VAL A 4 2.874 1.282 5.066 1.00 0.00 H new ATOM 0 HG22 VAL A 4 3.342 0.384 3.602 1.00 0.00 H new ATOM 0 HG23 VAL A 4 4.100 1.953 3.963 1.00 0.00 H new ATOM 64 N GLN A 5 4.395 0.750 1.705 1.00 0.00 N ATOM 65 CA GLN A 5 5.148 -0.459 1.277 1.00 0.00 C ATOM 66 C GLN A 5 5.087 -0.604 -0.240 1.00 0.00 C ATOM 67 O GLN A 5 4.150 -1.143 -0.795 1.00 0.00 O ATOM 68 CB GLN A 5 4.466 -1.641 1.950 1.00 0.00 C ATOM 69 CG GLN A 5 4.733 -1.594 3.456 1.00 0.00 C ATOM 70 CD GLN A 5 3.466 -1.987 4.216 1.00 0.00 C ATOM 71 OE1 GLN A 5 2.377 -1.930 3.682 1.00 0.00 O ATOM 72 NE2 GLN A 5 3.565 -2.387 5.455 1.00 0.00 N ATOM 0 H GLN A 5 4.901 1.372 2.335 1.00 0.00 H new ATOM 0 HA GLN A 5 6.200 -0.397 1.557 1.00 0.00 H new ATOM 0 HB2 GLN A 5 3.393 -1.613 1.759 1.00 0.00 H new ATOM 0 HB3 GLN A 5 4.840 -2.576 1.533 1.00 0.00 H new ATOM 0 HG2 GLN A 5 5.547 -2.272 3.712 1.00 0.00 H new ATOM 0 HG3 GLN A 5 5.048 -0.592 3.748 1.00 0.00 H new ATOM 0 HE21 GLN A 5 4.480 -2.435 5.904 1.00 0.00 H new ATOM 0 HE22 GLN A 5 2.728 -2.651 5.974 1.00 0.00 H new ATOM 81 N ASP A 6 6.089 -0.125 -0.902 1.00 0.00 N ATOM 82 CA ASP A 6 6.131 -0.214 -2.392 1.00 0.00 C ATOM 83 C ASP A 6 6.602 -1.603 -2.812 1.00 0.00 C ATOM 84 O ASP A 6 6.363 -2.053 -3.915 1.00 0.00 O ATOM 85 CB ASP A 6 7.153 0.838 -2.807 1.00 0.00 C ATOM 86 CG ASP A 6 6.576 2.233 -2.556 1.00 0.00 C ATOM 87 OD1 ASP A 6 5.374 2.388 -2.692 1.00 0.00 O ATOM 88 OD2 ASP A 6 7.346 3.121 -2.232 1.00 0.00 O ATOM 0 H ASP A 6 6.896 0.332 -0.477 1.00 0.00 H new ATOM 0 HA ASP A 6 5.157 -0.049 -2.853 1.00 0.00 H new ATOM 0 HB2 ASP A 6 8.076 0.707 -2.242 1.00 0.00 H new ATOM 0 HB3 ASP A 6 7.405 0.721 -3.861 1.00 0.00 H new ATOM 93 N TRP A 7 7.261 -2.283 -1.926 1.00 0.00 N ATOM 94 CA TRP A 7 7.756 -3.656 -2.233 1.00 0.00 C ATOM 95 C TRP A 7 6.830 -4.681 -1.592 1.00 0.00 C ATOM 96 O TRP A 7 6.890 -5.862 -1.878 1.00 0.00 O ATOM 97 CB TRP A 7 9.158 -3.766 -1.612 1.00 0.00 C ATOM 98 CG TRP A 7 9.296 -2.863 -0.424 1.00 0.00 C ATOM 99 CD1 TRP A 7 9.901 -1.662 -0.447 1.00 0.00 C ATOM 100 CD2 TRP A 7 8.819 -3.052 0.938 1.00 0.00 C ATOM 101 NE1 TRP A 7 9.847 -1.104 0.816 1.00 0.00 N ATOM 102 CE2 TRP A 7 9.189 -1.924 1.707 1.00 0.00 C ATOM 103 CE3 TRP A 7 8.116 -4.085 1.575 1.00 0.00 C ATOM 104 CZ2 TRP A 7 8.871 -1.824 3.061 1.00 0.00 C ATOM 105 CZ3 TRP A 7 7.792 -3.990 2.940 1.00 0.00 C ATOM 106 CH2 TRP A 7 8.171 -2.862 3.682 1.00 0.00 C ATOM 0 H TRP A 7 7.483 -1.947 -0.989 1.00 0.00 H new ATOM 0 HA TRP A 7 7.785 -3.839 -3.307 1.00 0.00 H new ATOM 0 HB2 TRP A 7 9.346 -4.797 -1.312 1.00 0.00 H new ATOM 0 HB3 TRP A 7 9.910 -3.508 -2.358 1.00 0.00 H new ATOM 0 HD1 TRP A 7 10.356 -1.207 -1.314 1.00 0.00 H new ATOM 0 HE1 TRP A 7 10.245 -0.197 1.059 1.00 0.00 H new ATOM 0 HE3 TRP A 7 7.822 -4.959 1.013 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 9.163 -0.951 3.626 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 7.248 -4.790 3.420 1.00 0.00 H new ATOM 0 HH2 TRP A 7 7.922 -2.796 4.731 1.00 0.00 H new ATOM 117 N GLY A 8 5.983 -4.238 -0.714 1.00 0.00 N ATOM 118 CA GLY A 8 5.062 -5.179 -0.038 1.00 0.00 C ATOM 119 C GLY A 8 3.674 -4.547 0.088 1.00 0.00 C ATOM 120 O GLY A 8 3.326 -3.989 1.109 1.00 0.00 O ATOM 0 H GLY A 8 5.889 -3.261 -0.435 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.998 -6.109 -0.603 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.447 -5.432 0.950 1.00 0.00 H new ATOM 124 N HIS A 9 2.878 -4.629 -0.944 1.00 0.00 N ATOM 125 CA HIS A 9 1.512 -4.029 -0.880 1.00 0.00 C ATOM 126 C HIS A 9 0.553 -4.956 -0.131 1.00 0.00 C ATOM 127 O HIS A 9 0.587 -6.160 -0.289 1.00 0.00 O ATOM 128 CB HIS A 9 1.077 -3.877 -2.337 1.00 0.00 C ATOM 129 CG HIS A 9 1.794 -2.708 -2.950 1.00 0.00 C ATOM 130 ND1 HIS A 9 2.378 -2.773 -4.206 1.00 0.00 N ATOM 131 CD2 HIS A 9 2.039 -1.439 -2.487 1.00 0.00 C ATOM 132 CE1 HIS A 9 2.942 -1.577 -4.452 1.00 0.00 C ATOM 133 NE2 HIS A 9 2.764 -0.726 -3.436 1.00 0.00 N ATOM 0 H HIS A 9 3.113 -5.084 -1.826 1.00 0.00 H new ATOM 0 HA HIS A 9 1.509 -3.077 -0.349 1.00 0.00 H new ATOM 0 HB2 HIS A 9 1.301 -4.788 -2.892 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -0.001 -3.727 -2.393 1.00 0.00 H new ATOM 0 HD1 HIS A 9 2.380 -3.580 -4.829 1.00 0.00 H new ATOM 0 HD2 HIS A 9 1.718 -1.053 -1.531 1.00 0.00 H new ATOM 0 HE1 HIS A 9 3.474 -1.334 -5.360 1.00 0.00 H new ATOM 141 N HIS A 10 -0.302 -4.403 0.687 1.00 0.00 N ATOM 142 CA HIS A 10 -1.262 -5.252 1.450 1.00 0.00 C ATOM 143 C HIS A 10 -2.489 -5.574 0.589 1.00 0.00 C ATOM 144 O HIS A 10 -2.593 -6.641 0.018 1.00 0.00 O ATOM 145 CB HIS A 10 -1.656 -4.413 2.667 1.00 0.00 C ATOM 146 CG HIS A 10 -1.205 -5.101 3.926 1.00 0.00 C ATOM 147 ND1 HIS A 10 -2.100 -5.540 4.890 1.00 0.00 N ATOM 148 CD2 HIS A 10 0.044 -5.427 4.396 1.00 0.00 C ATOM 149 CE1 HIS A 10 -1.384 -6.099 5.883 1.00 0.00 C ATOM 150 NE2 HIS A 10 -0.072 -6.056 5.632 1.00 0.00 N ATOM 0 H HIS A 10 -0.377 -3.401 0.860 1.00 0.00 H new ATOM 0 HA HIS A 10 -0.826 -6.207 1.742 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -1.204 -3.423 2.600 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -2.736 -4.269 2.687 1.00 0.00 H new ATOM 0 HD2 HIS A 10 0.974 -5.226 3.885 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -1.817 -6.530 6.774 1.00 0.00 H new ATOM 0 HE2 HIS A 10 0.683 -6.409 6.220 1.00 0.00 H new ATOM 158 N ARG A 11 -3.416 -4.662 0.491 1.00 0.00 N ATOM 159 CA ARG A 11 -4.633 -4.924 -0.335 1.00 0.00 C ATOM 160 C ARG A 11 -5.599 -3.739 -0.260 1.00 0.00 C ATOM 161 O ARG A 11 -6.667 -3.832 0.312 1.00 0.00 O ATOM 162 CB ARG A 11 -5.277 -6.174 0.272 1.00 0.00 C ATOM 163 CG ARG A 11 -5.394 -6.020 1.792 1.00 0.00 C ATOM 164 CD ARG A 11 -5.375 -7.405 2.445 1.00 0.00 C ATOM 165 NE ARG A 11 -5.247 -7.148 3.907 1.00 0.00 N ATOM 166 CZ ARG A 11 -6.298 -7.233 4.678 1.00 0.00 C ATOM 167 NH1 ARG A 11 -7.426 -6.695 4.304 1.00 0.00 N ATOM 168 NH2 ARG A 11 -6.223 -7.862 5.820 1.00 0.00 N ATOM 0 H ARG A 11 -3.386 -3.749 0.945 1.00 0.00 H new ATOM 0 HA ARG A 11 -4.383 -5.065 -1.387 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -6.264 -6.332 -0.163 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -4.679 -7.053 0.033 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -4.571 -5.415 2.172 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -6.317 -5.498 2.046 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -6.287 -7.958 2.221 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -4.541 -8.003 2.076 1.00 0.00 H new ATOM 0 HE ARG A 11 -4.340 -6.906 4.305 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -7.487 -6.208 3.410 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -8.247 -6.761 4.906 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -5.343 -8.288 6.111 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -7.044 -7.928 6.421 1.00 0.00 H new ATOM 182 N CYS A 12 -5.238 -2.628 -0.840 1.00 0.00 N ATOM 183 CA CYS A 12 -6.144 -1.444 -0.806 1.00 0.00 C ATOM 184 C CYS A 12 -7.278 -1.623 -1.817 1.00 0.00 C ATOM 185 O CYS A 12 -8.385 -1.980 -1.468 1.00 0.00 O ATOM 186 CB CYS A 12 -5.262 -0.253 -1.189 1.00 0.00 C ATOM 187 SG CYS A 12 -4.416 0.371 0.285 1.00 0.00 S ATOM 0 H CYS A 12 -4.357 -2.488 -1.335 1.00 0.00 H new ATOM 0 HA CYS A 12 -6.607 -1.305 0.171 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -4.532 -0.554 -1.940 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -5.870 0.535 -1.633 1.00 0.00 H new ATOM 192 N THR A 13 -7.009 -1.377 -3.068 1.00 0.00 N ATOM 193 CA THR A 13 -8.070 -1.534 -4.106 1.00 0.00 C ATOM 194 C THR A 13 -7.712 -2.679 -5.058 1.00 0.00 C ATOM 195 O THR A 13 -6.568 -2.845 -5.430 1.00 0.00 O ATOM 196 CB THR A 13 -8.085 -0.201 -4.855 1.00 0.00 C ATOM 197 OG1 THR A 13 -7.747 0.847 -3.958 1.00 0.00 O ATOM 198 CG2 THR A 13 -9.480 0.048 -5.431 1.00 0.00 C ATOM 0 H THR A 13 -6.101 -1.074 -3.419 1.00 0.00 H new ATOM 0 HA THR A 13 -9.042 -1.772 -3.674 1.00 0.00 H new ATOM 0 HB THR A 13 -7.360 -0.233 -5.668 1.00 0.00 H new ATOM 0 HG1 THR A 13 -7.754 1.702 -4.436 1.00 0.00 H new ATOM 0 HG21 THR A 13 -9.489 0.998 -5.965 1.00 0.00 H new ATOM 0 HG22 THR A 13 -9.738 -0.757 -6.119 1.00 0.00 H new ATOM 0 HG23 THR A 13 -10.208 0.080 -4.620 1.00 0.00 H new HETATM 206 N NH2 A 14 -8.651 -3.482 -5.476 1.00 0.00 N TER 209 NH2 A 14