USER MOD reduce.3.24.130724 H: found=0, std=0, add=114, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 114 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 Single : A 1 HIS : no HD1:sc= -0.0545 X(o=-0.055,f=-0.055) USER MOD Single : A 1 HIS N :NH3+ -126:sc= 0.0306 (180deg=-0.107) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -4.421 4.246 7.405 1.00 0.00 N ATOM 2 CA HIS A 1 -3.694 3.957 6.142 1.00 0.00 C ATOM 3 C HIS A 1 -4.531 3.081 5.212 1.00 0.00 C ATOM 4 O HIS A 1 -5.422 2.360 5.661 1.00 0.00 O ATOM 5 CB HIS A 1 -2.380 3.253 6.486 1.00 0.00 C ATOM 6 CG HIS A 1 -1.476 4.066 7.361 1.00 0.00 C ATOM 7 ND1 HIS A 1 -0.985 5.301 6.994 1.00 0.00 N ATOM 8 CD2 HIS A 1 -0.973 3.813 8.593 1.00 0.00 C ATOM 9 CE1 HIS A 1 -0.218 5.773 7.961 1.00 0.00 C ATOM 10 NE2 HIS A 1 -0.195 4.890 8.941 1.00 0.00 N ATOM 0 H1 HIS A 1 -4.457 5.274 7.557 1.00 0.00 H new ATOM 0 H2 HIS A 1 -5.389 3.871 7.342 1.00 0.00 H new ATOM 0 H3 HIS A 1 -3.926 3.795 8.201 1.00 0.00 H new ATOM 0 HA HIS A 1 -3.495 4.894 5.622 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -2.603 2.310 6.985 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -1.855 3.009 5.562 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -1.150 2.930 9.189 1.00 0.00 H new ATOM 0 HE1 HIS A 1 0.301 6.720 7.951 1.00 0.00 H new ATOM 0 HE2 HIS A 1 0.318 4.991 9.817 1.00 0.00 H new ATOM 21 N PRO A 2 -4.253 3.131 3.898 1.00 0.00 N ATOM 22 CA PRO A 2 -4.985 2.339 2.906 1.00 0.00 C ATOM 23 C PRO A 2 -4.670 0.850 3.007 1.00 0.00 C ATOM 24 O PRO A 2 -3.612 0.399 2.569 1.00 0.00 O ATOM 25 CB PRO A 2 -4.497 2.900 1.569 1.00 0.00 C ATOM 26 CG PRO A 2 -3.146 3.455 1.863 1.00 0.00 C ATOM 27 CD PRO A 2 -3.205 3.964 3.277 1.00 0.00 C ATOM 0 HA PRO A 2 -6.064 2.412 3.044 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -4.448 2.122 0.807 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -5.169 3.672 1.194 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -2.378 2.689 1.756 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -2.895 4.258 1.170 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -2.248 3.850 3.785 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -3.460 5.023 3.312 1.00 0.00 H new ATOM 35 N LEU A 3 -5.593 0.093 3.588 1.00 0.00 N ATOM 36 CA LEU A 3 -5.414 -1.345 3.748 1.00 0.00 C ATOM 37 C LEU A 3 -6.173 -2.127 2.677 1.00 0.00 C ATOM 38 O LEU A 3 -6.398 -3.330 2.818 1.00 0.00 O ATOM 39 CB LEU A 3 -5.850 -1.777 5.154 1.00 0.00 C ATOM 40 CG LEU A 3 -7.306 -1.472 5.526 1.00 0.00 C ATOM 41 CD1 LEU A 3 -8.280 -2.177 4.592 1.00 0.00 C ATOM 42 CD2 LEU A 3 -7.577 -1.861 6.971 1.00 0.00 C ATOM 0 H LEU A 3 -6.474 0.451 3.957 1.00 0.00 H new ATOM 0 HA LEU A 3 -4.355 -1.571 3.624 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -5.688 -2.851 5.250 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -5.200 -1.290 5.881 1.00 0.00 H new ATOM 0 HG LEU A 3 -7.460 -0.399 5.416 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -9.302 -1.938 4.885 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -8.109 -1.844 3.569 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -8.127 -3.255 4.653 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -8.615 -1.638 7.219 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -7.394 -2.928 7.101 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -6.917 -1.296 7.630 1.00 0.00 H new ATOM 54 N LYS A 4 -6.562 -1.442 1.605 1.00 0.00 N ATOM 55 CA LYS A 4 -7.294 -2.079 0.516 1.00 0.00 C ATOM 56 C LYS A 4 -6.400 -2.289 -0.706 1.00 0.00 C ATOM 57 O LYS A 4 -6.730 -3.069 -1.599 1.00 0.00 O ATOM 58 CB LYS A 4 -8.508 -1.232 0.131 1.00 0.00 C ATOM 59 CG LYS A 4 -9.334 -1.823 -0.999 1.00 0.00 C ATOM 60 CD LYS A 4 -10.524 -0.939 -1.338 1.00 0.00 C ATOM 61 CE LYS A 4 -11.353 -1.529 -2.468 1.00 0.00 C ATOM 62 NZ LYS A 4 -12.520 -0.669 -2.809 1.00 0.00 N ATOM 0 H LYS A 4 -6.383 -0.447 1.468 1.00 0.00 H new ATOM 0 HA LYS A 4 -7.629 -3.056 0.865 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -9.145 -1.107 1.007 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -8.168 -0.238 -0.161 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -8.708 -1.948 -1.883 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -9.685 -2.815 -0.715 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -11.149 -0.814 -0.454 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -10.172 0.053 -1.623 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -10.726 -1.656 -3.350 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -11.704 -2.520 -2.181 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -13.059 -1.106 -3.583 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -13.133 -0.568 -1.975 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -12.185 0.269 -3.107 1.00 0.00 H new ATOM 76 N GLN A 5 -5.271 -1.588 -0.740 1.00 0.00 N ATOM 77 CA GLN A 5 -4.336 -1.699 -1.856 1.00 0.00 C ATOM 78 C GLN A 5 -3.278 -2.767 -1.589 1.00 0.00 C ATOM 79 O GLN A 5 -2.643 -3.268 -2.516 1.00 0.00 O ATOM 80 CB GLN A 5 -3.663 -0.351 -2.117 1.00 0.00 C ATOM 81 CG GLN A 5 -2.670 -0.377 -3.269 1.00 0.00 C ATOM 82 CD GLN A 5 -2.018 0.971 -3.506 1.00 0.00 C ATOM 83 OE1 GLN A 5 -2.693 1.960 -3.788 1.00 0.00 O ATOM 84 NE2 GLN A 5 -0.695 1.016 -3.392 1.00 0.00 N ATOM 0 H GLN A 5 -4.981 -0.938 -0.009 1.00 0.00 H new ATOM 0 HA GLN A 5 -4.902 -1.996 -2.739 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -4.431 0.394 -2.327 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -3.148 -0.031 -1.212 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -1.898 -1.119 -3.062 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -3.181 -0.694 -4.178 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -0.174 0.171 -3.156 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -0.200 1.895 -3.540 1.00 0.00 H new ATOM 93 N TYR A 6 -3.092 -3.111 -0.320 1.00 0.00 N ATOM 94 CA TYR A 6 -2.108 -4.117 0.062 1.00 0.00 C ATOM 95 C TYR A 6 -0.706 -3.691 -0.365 1.00 0.00 C ATOM 96 O TYR A 6 -0.164 -4.200 -1.347 1.00 0.00 O ATOM 97 CB TYR A 6 -2.457 -5.471 -0.564 1.00 0.00 C ATOM 98 CG TYR A 6 -3.809 -6.025 -0.154 1.00 0.00 C ATOM 99 CD1 TYR A 6 -4.641 -5.339 0.728 1.00 0.00 C ATOM 100 CD2 TYR A 6 -4.253 -7.245 -0.653 1.00 0.00 C ATOM 101 CE1 TYR A 6 -5.870 -5.854 1.096 1.00 0.00 C ATOM 102 CE2 TYR A 6 -5.481 -7.764 -0.287 1.00 0.00 C ATOM 103 CZ TYR A 6 -6.284 -7.064 0.586 1.00 0.00 C ATOM 104 OH TYR A 6 -7.507 -7.579 0.952 1.00 0.00 O ATOM 0 H TYR A 6 -3.609 -2.708 0.462 1.00 0.00 H new ATOM 0 HA TYR A 6 -2.126 -4.214 1.147 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -2.433 -5.372 -1.649 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -1.686 -6.192 -0.293 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -4.321 -4.389 1.131 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -3.627 -7.797 -1.339 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -6.503 -5.309 1.781 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -5.809 -8.713 -0.684 1.00 0.00 H new ATOM 0 HH TYR A 6 -7.648 -8.439 0.503 1.00 0.00 H new ATOM 114 N TRP A 7 -0.127 -2.753 0.376 1.00 0.00 N ATOM 115 CA TRP A 7 1.210 -2.255 0.074 1.00 0.00 C ATOM 116 C TRP A 7 2.272 -3.289 0.434 1.00 0.00 C ATOM 117 O TRP A 7 1.954 -4.402 0.852 1.00 0.00 O ATOM 118 CB TRP A 7 1.473 -0.956 0.838 1.00 0.00 C ATOM 119 CG TRP A 7 1.390 -1.115 2.324 1.00 0.00 C ATOM 120 CD1 TRP A 7 2.152 -1.936 3.106 1.00 0.00 C ATOM 121 CD2 TRP A 7 0.491 -0.438 3.211 1.00 0.00 C ATOM 122 NE1 TRP A 7 1.784 -1.810 4.423 1.00 0.00 N ATOM 123 CE2 TRP A 7 0.766 -0.897 4.514 1.00 0.00 C ATOM 124 CE3 TRP A 7 -0.519 0.511 3.030 1.00 0.00 C ATOM 125 CZ2 TRP A 7 0.068 -0.438 5.627 1.00 0.00 C ATOM 126 CZ3 TRP A 7 -1.211 0.966 4.138 1.00 0.00 C ATOM 127 CH2 TRP A 7 -0.915 0.492 5.421 1.00 0.00 C ATOM 0 H TRP A 7 -0.563 -2.322 1.191 1.00 0.00 H new ATOM 0 HA TRP A 7 1.265 -2.062 -0.997 1.00 0.00 H new ATOM 0 HB2 TRP A 7 2.462 -0.582 0.574 1.00 0.00 H new ATOM 0 HB3 TRP A 7 0.752 -0.203 0.519 1.00 0.00 H new ATOM 0 HD1 TRP A 7 2.931 -2.589 2.741 1.00 0.00 H new ATOM 0 HE1 TRP A 7 2.200 -2.314 5.206 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -0.755 0.882 2.044 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 0.294 -0.803 6.618 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -1.993 1.700 4.011 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -1.473 0.868 6.266 1.00 0.00 H new ATOM 138 N TRP A 8 3.536 -2.908 0.273 1.00 0.00 N ATOM 139 CA TRP A 8 4.648 -3.797 0.585 1.00 0.00 C ATOM 140 C TRP A 8 5.904 -2.948 0.823 1.00 0.00 C ATOM 141 O TRP A 8 6.101 -2.416 1.916 1.00 0.00 O ATOM 142 CB TRP A 8 4.858 -4.787 -0.568 1.00 0.00 C ATOM 143 CG TRP A 8 5.944 -5.802 -0.342 1.00 0.00 C ATOM 144 CD1 TRP A 8 6.350 -6.754 -1.233 1.00 0.00 C ATOM 145 CD2 TRP A 8 6.688 -6.047 0.867 1.00 0.00 C ATOM 146 NE1 TRP A 8 7.341 -7.528 -0.685 1.00 0.00 N ATOM 147 CE2 TRP A 8 7.560 -7.124 0.604 1.00 0.00 C ATOM 148 CE3 TRP A 8 6.724 -5.456 2.138 1.00 0.00 C ATOM 149 CZ2 TRP A 8 8.447 -7.618 1.556 1.00 0.00 C ATOM 150 CZ3 TRP A 8 7.603 -5.953 3.082 1.00 0.00 C ATOM 151 CH2 TRP A 8 8.453 -7.023 2.786 1.00 0.00 C ATOM 0 H TRP A 8 3.815 -1.989 -0.072 1.00 0.00 H new ATOM 0 HA TRP A 8 4.434 -4.372 1.486 1.00 0.00 H new ATOM 0 HB2 TRP A 8 3.921 -5.313 -0.750 1.00 0.00 H new ATOM 0 HB3 TRP A 8 5.089 -4.225 -1.473 1.00 0.00 H new ATOM 0 HD1 TRP A 8 5.948 -6.880 -2.228 1.00 0.00 H new ATOM 0 HE1 TRP A 8 7.835 -8.283 -1.161 1.00 0.00 H new ATOM 0 HE3 TRP A 8 6.075 -4.626 2.376 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 9.107 -8.442 1.330 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 7.634 -5.507 4.065 1.00 0.00 H new ATOM 0 HH2 TRP A 8 9.129 -7.387 3.546 1.00 0.00 H new ATOM 162 N ARG A 9 6.733 -2.800 -0.207 1.00 0.00 N ATOM 163 CA ARG A 9 7.945 -1.988 -0.111 1.00 0.00 C ATOM 164 C ARG A 9 7.690 -0.545 -0.554 1.00 0.00 C ATOM 165 O ARG A 9 8.069 0.396 0.143 1.00 0.00 O ATOM 166 CB ARG A 9 9.082 -2.597 -0.938 1.00 0.00 C ATOM 167 CG ARG A 9 9.507 -3.982 -0.483 1.00 0.00 C ATOM 168 CD ARG A 9 10.015 -3.952 0.950 1.00 0.00 C ATOM 169 NE ARG A 9 10.444 -5.268 1.415 1.00 0.00 N ATOM 170 CZ ARG A 9 10.934 -5.498 2.632 1.00 0.00 C ATOM 171 NH1 ARG A 9 11.064 -4.504 3.503 1.00 0.00 N ATOM 172 NH2 ARG A 9 11.298 -6.725 2.979 1.00 0.00 N ATOM 0 H ARG A 9 6.588 -3.232 -1.120 1.00 0.00 H new ATOM 0 HA ARG A 9 8.242 -1.976 0.938 1.00 0.00 H new ATOM 0 HB2 ARG A 9 8.771 -2.649 -1.981 1.00 0.00 H new ATOM 0 HB3 ARG A 9 9.944 -1.932 -0.895 1.00 0.00 H new ATOM 0 HG2 ARG A 9 8.664 -4.669 -0.560 1.00 0.00 H new ATOM 0 HG3 ARG A 9 10.288 -4.362 -1.142 1.00 0.00 H new ATOM 0 HD2 ARG A 9 10.849 -3.254 1.023 1.00 0.00 H new ATOM 0 HD3 ARG A 9 9.228 -3.577 1.604 1.00 0.00 H new ATOM 0 HE ARG A 9 10.364 -6.055 0.772 1.00 0.00 H new ATOM 0 HH11 ARG A 9 10.788 -3.558 3.242 1.00 0.00 H new ATOM 0 HH12 ARG A 9 11.440 -4.687 4.433 1.00 0.00 H new ATOM 0 HH21 ARG A 9 11.203 -7.492 2.314 1.00 0.00 H new ATOM 0 HH22 ARG A 9 11.673 -6.901 3.911 1.00 0.00 H new ATOM 186 N PRO A 10 7.045 -0.341 -1.721 1.00 0.00 N ATOM 187 CA PRO A 10 6.755 0.997 -2.233 1.00 0.00 C ATOM 188 C PRO A 10 5.459 1.567 -1.669 1.00 0.00 C ATOM 189 O PRO A 10 4.384 1.367 -2.234 1.00 0.00 O ATOM 190 CB PRO A 10 6.625 0.755 -3.733 1.00 0.00 C ATOM 191 CG PRO A 10 6.054 -0.618 -3.840 1.00 0.00 C ATOM 192 CD PRO A 10 6.548 -1.388 -2.637 1.00 0.00 C ATOM 0 HA PRO A 10 7.520 1.724 -1.960 1.00 0.00 H new ATOM 0 HB2 PRO A 10 5.973 1.494 -4.199 1.00 0.00 H new ATOM 0 HB3 PRO A 10 7.592 0.823 -4.232 1.00 0.00 H new ATOM 0 HG2 PRO A 10 4.965 -0.584 -3.857 1.00 0.00 H new ATOM 0 HG3 PRO A 10 6.373 -1.099 -4.765 1.00 0.00 H new ATOM 0 HD2 PRO A 10 5.748 -1.971 -2.180 1.00 0.00 H new ATOM 0 HD3 PRO A 10 7.338 -2.088 -2.908 1.00 0.00 H new ATOM 200 N SER A 11 5.567 2.278 -0.552 1.00 0.00 N ATOM 201 CA SER A 11 4.402 2.878 0.088 1.00 0.00 C ATOM 202 C SER A 11 3.994 4.165 -0.624 1.00 0.00 C ATOM 203 O SER A 11 4.095 5.257 -0.063 1.00 0.00 O ATOM 204 CB SER A 11 4.694 3.163 1.562 1.00 0.00 C ATOM 205 OG SER A 11 5.016 1.972 2.259 1.00 0.00 O ATOM 0 H SER A 11 6.449 2.453 -0.071 1.00 0.00 H new ATOM 0 HA SER A 11 3.575 2.171 0.021 1.00 0.00 H new ATOM 0 HB2 SER A 11 5.520 3.869 1.642 1.00 0.00 H new ATOM 0 HB3 SER A 11 3.826 3.634 2.023 1.00 0.00 H new ATOM 0 HG SER A 11 5.200 2.182 3.198 1.00 0.00 H new ATOM 211 N ILE A 12 3.533 4.029 -1.863 1.00 0.00 N ATOM 212 CA ILE A 12 3.109 5.179 -2.654 1.00 0.00 C ATOM 213 C ILE A 12 1.611 5.120 -2.943 1.00 0.00 C ATOM 214 O ILE A 12 0.903 6.087 -2.593 1.00 0.00 O ATOM 215 CB ILE A 12 3.883 5.258 -3.986 1.00 0.00 C ATOM 216 CG1 ILE A 12 5.384 5.382 -3.720 1.00 0.00 C ATOM 217 CG2 ILE A 12 3.393 6.432 -4.825 1.00 0.00 C ATOM 218 CD1 ILE A 12 5.756 6.612 -2.920 1.00 0.00 C ATOM 219 OXT ILE A 12 1.161 4.106 -3.517 1.00 0.00 O ATOM 0 H ILE A 12 3.443 3.133 -2.342 1.00 0.00 H new ATOM 0 HA ILE A 12 3.326 6.071 -2.067 1.00 0.00 H new ATOM 0 HB ILE A 12 3.702 4.340 -4.545 1.00 0.00 H new ATOM 0 HG12 ILE A 12 5.725 4.495 -3.187 1.00 0.00 H new ATOM 0 HG13 ILE A 12 5.913 5.404 -4.673 1.00 0.00 H new ATOM 0 HG21 ILE A 12 3.952 6.469 -5.760 1.00 0.00 H new ATOM 0 HG22 ILE A 12 2.332 6.307 -5.041 1.00 0.00 H new ATOM 0 HG23 ILE A 12 3.544 7.361 -4.275 1.00 0.00 H new ATOM 0 HD11 ILE A 12 6.835 6.635 -2.769 1.00 0.00 H new ATOM 0 HD12 ILE A 12 5.446 7.506 -3.462 1.00 0.00 H new ATOM 0 HD13 ILE A 12 5.255 6.582 -1.952 1.00 0.00 H new TER 231 ILE A 12