USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 97 hydrogens (5 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 3 TYR OH : rot -59:sc= 1.42! USER MOD Single : A 7 HIS : no HE2:sc= -11.4! C(o=-11!,f=-7.9!) USER MOD Single : A 8 LYS NZ :NH3+ 156:sc= -0.595 (180deg=-1.9!) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -1.601 -7.577 2.786 1.00 0.00 C HETATM 2 O ACE A 0 -2.704 -7.094 2.941 1.00 0.00 O HETATM 3 CH3 ACE A 0 -1.372 -9.081 2.912 1.00 0.00 C HETATM 0 H1 ACE A 0 -0.983 -9.470 1.971 1.00 0.00 H new HETATM 0 H2 ACE A 0 -0.654 -9.274 3.709 1.00 0.00 H new HETATM 0 H3 ACE A 0 -2.315 -9.574 3.147 1.00 0.00 H new ATOM 7 N ILE A 1 -0.568 -6.830 2.508 1.00 0.00 N ATOM 8 CA ILE A 1 -0.743 -5.358 2.374 1.00 0.00 C ATOM 9 C ILE A 1 -1.988 -5.063 1.534 1.00 0.00 C ATOM 10 O ILE A 1 -3.037 -4.739 2.052 1.00 0.00 O ATOM 11 CB ILE A 1 0.543 -4.858 1.692 1.00 0.00 C ATOM 12 CG1 ILE A 1 1.514 -4.394 2.784 1.00 0.00 C ATOM 13 CG2 ILE A 1 0.242 -3.689 0.727 1.00 0.00 C ATOM 14 CD1 ILE A 1 2.688 -3.643 2.159 1.00 0.00 C ATOM 0 H ILE A 1 0.383 -7.173 2.369 1.00 0.00 H new ATOM 0 HA ILE A 1 -0.891 -4.858 3.331 1.00 0.00 H new ATOM 0 HB ILE A 1 0.980 -5.667 1.107 1.00 0.00 H new ATOM 0 HG12 ILE A 1 0.995 -3.748 3.492 1.00 0.00 H new ATOM 0 HG13 ILE A 1 1.880 -5.254 3.345 1.00 0.00 H new ATOM 0 HG21 ILE A 1 1.168 -3.356 0.259 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -0.454 -4.023 -0.043 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -0.201 -2.863 1.283 1.00 0.00 H new ATOM 0 HD11 ILE A 1 3.371 -3.318 2.944 1.00 0.00 H new ATOM 0 HD12 ILE A 1 3.215 -4.302 1.469 1.00 0.00 H new ATOM 0 HD13 ILE A 1 2.317 -2.773 1.618 1.00 0.00 H new ATOM 26 N ASP A 2 -1.865 -5.168 0.241 1.00 0.00 N ATOM 27 CA ASP A 2 -3.018 -4.885 -0.656 1.00 0.00 C ATOM 28 C ASP A 2 -3.482 -3.439 -0.481 1.00 0.00 C ATOM 29 O ASP A 2 -3.306 -2.608 -1.350 1.00 0.00 O ATOM 30 CB ASP A 2 -4.112 -5.859 -0.220 1.00 0.00 C ATOM 31 CG ASP A 2 -4.211 -7.003 -1.231 1.00 0.00 C ATOM 32 OD1 ASP A 2 -4.025 -6.743 -2.409 1.00 0.00 O ATOM 33 OD2 ASP A 2 -4.471 -8.119 -0.811 1.00 0.00 O ATOM 0 H ASP A 2 -1.006 -5.441 -0.237 1.00 0.00 H new ATOM 0 HA ASP A 2 -2.761 -5.009 -1.708 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -3.888 -6.254 0.771 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -5.068 -5.340 -0.148 1.00 0.00 H new ATOM 38 N TYR A 3 -4.091 -3.139 0.628 1.00 0.00 N ATOM 39 CA TYR A 3 -4.589 -1.755 0.856 1.00 0.00 C ATOM 40 C TYR A 3 -3.457 -0.778 1.206 1.00 0.00 C ATOM 41 O TYR A 3 -3.412 0.310 0.674 1.00 0.00 O ATOM 42 CB TYR A 3 -5.592 -1.880 2.003 1.00 0.00 C ATOM 43 CG TYR A 3 -4.881 -2.223 3.288 1.00 0.00 C ATOM 44 CD1 TYR A 3 -4.396 -1.201 4.111 1.00 0.00 C ATOM 45 CD2 TYR A 3 -4.728 -3.562 3.668 1.00 0.00 C ATOM 46 CE1 TYR A 3 -3.759 -1.516 5.314 1.00 0.00 C ATOM 47 CE2 TYR A 3 -4.086 -3.876 4.871 1.00 0.00 C ATOM 48 CZ TYR A 3 -3.603 -2.853 5.694 1.00 0.00 C ATOM 49 OH TYR A 3 -2.981 -3.163 6.886 1.00 0.00 O ATOM 0 H TYR A 3 -4.267 -3.794 1.390 1.00 0.00 H new ATOM 0 HA TYR A 3 -5.043 -1.345 -0.046 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -6.138 -0.944 2.121 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -6.327 -2.651 1.770 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -4.514 -0.169 3.817 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -5.105 -4.351 3.034 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -3.387 -0.727 5.951 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -3.963 -4.908 5.164 1.00 0.00 H new ATOM 0 HH TYR A 3 -2.072 -2.796 6.886 1.00 0.00 H new ATOM 59 N TRP A 4 -2.561 -1.152 2.095 1.00 0.00 N ATOM 60 CA TRP A 4 -1.431 -0.233 2.490 1.00 0.00 C ATOM 61 C TRP A 4 -1.100 0.736 1.354 1.00 0.00 C ATOM 62 O TRP A 4 -0.906 1.916 1.563 1.00 0.00 O ATOM 63 CB TRP A 4 -0.219 -1.133 2.726 1.00 0.00 C ATOM 64 CG TRP A 4 -0.344 -1.898 4.005 1.00 0.00 C ATOM 65 CD1 TRP A 4 -1.218 -2.899 4.243 1.00 0.00 C ATOM 66 CD2 TRP A 4 0.443 -1.753 5.216 1.00 0.00 C ATOM 67 NE1 TRP A 4 -1.011 -3.379 5.522 1.00 0.00 N ATOM 68 CE2 TRP A 4 -0.003 -2.698 6.164 1.00 0.00 C ATOM 69 CE3 TRP A 4 1.490 -0.896 5.576 1.00 0.00 C ATOM 70 CZ2 TRP A 4 0.571 -2.794 7.428 1.00 0.00 C ATOM 71 CZ3 TRP A 4 2.075 -0.983 6.851 1.00 0.00 C ATOM 72 CH2 TRP A 4 1.615 -1.932 7.777 1.00 0.00 C ATOM 0 H TRP A 4 -2.561 -2.056 2.567 1.00 0.00 H new ATOM 0 HA TRP A 4 -1.701 0.351 3.370 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -0.114 -1.829 1.894 1.00 0.00 H new ATOM 0 HB3 TRP A 4 0.686 -0.527 2.751 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -1.958 -3.265 3.547 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -1.541 -4.144 5.939 1.00 0.00 H new ATOM 0 HE3 TRP A 4 1.851 -0.163 4.869 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 0.213 -3.529 8.134 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 2.882 -0.317 7.119 1.00 0.00 H new ATOM 0 HH2 TRP A 4 2.066 -1.996 8.756 1.00 0.00 H new ATOM 83 N LEU A 5 -1.041 0.225 0.153 1.00 0.00 N ATOM 84 CA LEU A 5 -0.733 1.078 -1.030 1.00 0.00 C ATOM 85 C LEU A 5 -1.385 2.455 -0.865 1.00 0.00 C ATOM 86 O LEU A 5 -0.739 3.476 -0.981 1.00 0.00 O ATOM 87 CB LEU A 5 -1.331 0.296 -2.205 1.00 0.00 C ATOM 88 CG LEU A 5 -1.729 1.237 -3.341 1.00 0.00 C ATOM 89 CD1 LEU A 5 -0.475 1.832 -3.981 1.00 0.00 C ATOM 90 CD2 LEU A 5 -2.511 0.440 -4.388 1.00 0.00 C ATOM 0 H LEU A 5 -1.195 -0.760 -0.060 1.00 0.00 H new ATOM 0 HA LEU A 5 0.331 1.269 -1.170 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -0.606 -0.433 -2.568 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -2.204 -0.263 -1.868 1.00 0.00 H new ATOM 0 HG LEU A 5 -2.347 2.047 -2.952 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -0.763 2.502 -4.791 1.00 0.00 H new ATOM 0 HD12 LEU A 5 0.087 2.389 -3.231 1.00 0.00 H new ATOM 0 HD13 LEU A 5 0.147 1.029 -4.378 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -2.802 1.100 -5.205 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -1.885 -0.364 -4.776 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -3.404 0.015 -3.930 1.00 0.00 H new ATOM 102 N ALA A 6 -2.656 2.488 -0.574 1.00 0.00 N ATOM 103 CA ALA A 6 -3.340 3.796 -0.378 1.00 0.00 C ATOM 104 C ALA A 6 -3.259 4.198 1.103 1.00 0.00 C ATOM 105 O ALA A 6 -2.214 4.116 1.710 1.00 0.00 O ATOM 106 CB ALA A 6 -4.788 3.553 -0.807 1.00 0.00 C ATOM 0 H ALA A 6 -3.250 1.666 -0.464 1.00 0.00 H new ATOM 0 HA ALA A 6 -2.887 4.604 -0.953 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -5.361 4.473 -0.692 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -4.811 3.240 -1.851 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -5.226 2.773 -0.184 1.00 0.00 H new ATOM 112 N HIS A 7 -4.355 4.617 1.683 1.00 0.00 N ATOM 113 CA HIS A 7 -4.358 5.018 3.129 1.00 0.00 C ATOM 114 C HIS A 7 -3.046 5.738 3.510 1.00 0.00 C ATOM 115 O HIS A 7 -2.966 6.949 3.444 1.00 0.00 O ATOM 116 CB HIS A 7 -4.555 3.717 3.940 1.00 0.00 C ATOM 117 CG HIS A 7 -5.342 2.708 3.143 1.00 0.00 C ATOM 118 ND1 HIS A 7 -6.618 2.300 3.509 1.00 0.00 N ATOM 119 CD2 HIS A 7 -5.039 2.010 2.003 1.00 0.00 C ATOM 120 CE1 HIS A 7 -7.026 1.392 2.601 1.00 0.00 C ATOM 121 NE2 HIS A 7 -6.102 1.185 1.664 1.00 0.00 N ATOM 0 H HIS A 7 -5.257 4.700 1.215 1.00 0.00 H new ATOM 0 HA HIS A 7 -5.158 5.728 3.341 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -3.585 3.299 4.209 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -5.076 3.938 4.872 1.00 0.00 H new ATOM 0 HD1 HIS A 7 -7.149 2.627 4.316 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -4.113 2.090 1.452 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -7.984 0.894 2.629 1.00 0.00 H new ATOM 130 N LYS A 8 -2.019 5.026 3.904 1.00 0.00 N ATOM 131 CA LYS A 8 -0.747 5.702 4.275 1.00 0.00 C ATOM 132 C LYS A 8 -1.029 6.882 5.212 1.00 0.00 C ATOM 133 O LYS A 8 -1.735 6.756 6.192 1.00 0.00 O ATOM 134 CB LYS A 8 -0.150 6.162 2.942 1.00 0.00 C ATOM 135 CG LYS A 8 0.186 4.937 2.090 1.00 0.00 C ATOM 136 CD LYS A 8 1.704 4.744 2.048 1.00 0.00 C ATOM 137 CE LYS A 8 2.199 4.302 3.426 1.00 0.00 C ATOM 138 NZ LYS A 8 1.456 3.045 3.717 1.00 0.00 N ATOM 0 H LYS A 8 -2.011 4.009 3.983 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.059 5.050 4.814 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.857 6.803 2.415 1.00 0.00 H new ATOM 0 HB3 LYS A 8 0.748 6.755 3.118 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -0.293 4.050 2.505 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.203 5.066 1.080 1.00 0.00 H new ATOM 0 HD2 LYS A 8 1.966 3.997 1.299 1.00 0.00 H new ATOM 0 HD3 LYS A 8 2.192 5.674 1.755 1.00 0.00 H new ATOM 0 HE2 LYS A 8 3.276 4.132 3.423 1.00 0.00 H new ATOM 0 HE3 LYS A 8 1.998 5.063 4.180 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 1.993 2.475 4.401 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 0.524 3.277 4.116 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 1.331 2.504 2.838 1.00 0.00 H new ATOM 152 N ALA A 9 -0.472 8.020 4.924 1.00 0.00 N ATOM 153 CA ALA A 9 -0.683 9.215 5.795 1.00 0.00 C ATOM 154 C ALA A 9 -2.133 9.294 6.284 1.00 0.00 C ATOM 155 O ALA A 9 -2.412 9.857 7.325 1.00 0.00 O ATOM 156 CB ALA A 9 -0.356 10.412 4.904 1.00 0.00 C ATOM 0 H ALA A 9 0.128 8.180 4.115 1.00 0.00 H new ATOM 0 HA ALA A 9 -0.060 9.178 6.688 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -0.487 11.334 5.471 1.00 0.00 H new ATOM 0 HB2 ALA A 9 0.676 10.340 4.562 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -1.024 10.418 4.043 1.00 0.00 H new ATOM 162 N LEU A 10 -3.060 8.745 5.546 1.00 0.00 N ATOM 163 CA LEU A 10 -4.488 8.802 5.980 1.00 0.00 C ATOM 164 C LEU A 10 -4.598 8.532 7.484 1.00 0.00 C ATOM 165 O LEU A 10 -5.088 9.350 8.236 1.00 0.00 O ATOM 166 CB LEU A 10 -5.191 7.699 5.190 1.00 0.00 C ATOM 167 CG LEU A 10 -5.850 8.300 3.947 1.00 0.00 C ATOM 168 CD1 LEU A 10 -6.833 9.393 4.367 1.00 0.00 C ATOM 169 CD2 LEU A 10 -4.777 8.904 3.038 1.00 0.00 C ATOM 0 H LEU A 10 -2.892 8.261 4.664 1.00 0.00 H new ATOM 0 HA LEU A 10 -4.932 9.781 5.798 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -4.473 6.932 4.899 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -5.942 7.213 5.813 1.00 0.00 H new ATOM 0 HG LEU A 10 -6.384 7.517 3.408 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -7.302 9.821 3.481 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -7.600 8.964 5.012 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -6.299 10.174 4.908 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.248 9.332 2.153 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -4.241 9.685 3.577 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -4.076 8.126 2.736 1.00 0.00 H new ATOM 181 N ALA A 11 -4.146 7.391 7.925 1.00 0.00 N ATOM 182 CA ALA A 11 -4.224 7.069 9.379 1.00 0.00 C ATOM 183 C ALA A 11 -5.616 7.407 9.921 1.00 0.00 C ATOM 184 O ALA A 11 -5.751 8.140 10.881 1.00 0.00 O ATOM 185 CB ALA A 11 -3.164 7.952 10.037 1.00 0.00 C ATOM 0 H ALA A 11 -3.726 6.667 7.342 1.00 0.00 H new ATOM 0 HA ALA A 11 -4.054 6.011 9.578 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.158 7.774 11.112 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -2.184 7.713 9.624 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -3.393 9.000 9.844 1.00 0.00 H new HETATM 191 N NH2 A 12 -6.667 6.897 9.340 1.00 0.00 N TER 194 NH2 A 12