USER MOD reduce.3.24.130724 H: found=0, std=0, add=114, rem=0, adj=5 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 HE2:sc= -1.18 K(o=-1.2,f=-4.6!) USER MOD Single : A 1 HIS N :NH3+ 133:sc= 0.00528 (180deg=-0.0647) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 GLN :FLIP amide:sc= 0 F(o=-0.96,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 -11.843 -0.164 -3.701 1.00 0.00 N ATOM 2 CA HIS A 1 -10.435 -0.591 -3.910 1.00 0.00 C ATOM 3 C HIS A 1 -9.752 -0.918 -2.583 1.00 0.00 C ATOM 4 O HIS A 1 -9.939 -0.214 -1.591 1.00 0.00 O ATOM 5 CB HIS A 1 -9.688 0.535 -4.632 1.00 0.00 C ATOM 6 CG HIS A 1 -9.695 1.834 -3.888 1.00 0.00 C ATOM 7 ND1 HIS A 1 -9.138 1.991 -2.635 1.00 0.00 N ATOM 8 CD2 HIS A 1 -10.198 3.046 -4.226 1.00 0.00 C ATOM 9 CE1 HIS A 1 -9.300 3.241 -2.235 1.00 0.00 C ATOM 10 NE2 HIS A 1 -9.940 3.900 -3.184 1.00 0.00 N ATOM 0 H1 HIS A 1 -12.031 0.696 -4.255 1.00 0.00 H new ATOM 0 H2 HIS A 1 -12.485 -0.922 -4.010 1.00 0.00 H new ATOM 0 H3 HIS A 1 -12.000 0.033 -2.692 1.00 0.00 H new ATOM 0 HA HIS A 1 -10.421 -1.498 -4.514 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -8.656 0.227 -4.798 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -10.137 0.686 -5.614 1.00 0.00 H new ATOM 0 HD1 HIS A 1 -8.674 1.257 -2.101 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -10.708 3.294 -5.145 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -8.966 3.652 -1.294 1.00 0.00 H new ATOM 21 N PRO A 2 -8.954 -2.000 -2.543 1.00 0.00 N ATOM 22 CA PRO A 2 -8.245 -2.425 -1.334 1.00 0.00 C ATOM 23 C PRO A 2 -7.224 -1.399 -0.871 1.00 0.00 C ATOM 24 O PRO A 2 -7.274 -0.229 -1.251 1.00 0.00 O ATOM 25 CB PRO A 2 -7.533 -3.712 -1.778 1.00 0.00 C ATOM 26 CG PRO A 2 -7.394 -3.552 -3.246 1.00 0.00 C ATOM 27 CD PRO A 2 -8.674 -2.906 -3.666 1.00 0.00 C ATOM 0 HA PRO A 2 -8.923 -2.558 -0.491 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -6.562 -3.819 -1.294 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -8.115 -4.598 -1.526 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -6.533 -2.933 -3.500 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -7.252 -4.513 -3.740 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -8.567 -2.366 -4.607 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -9.471 -3.637 -3.807 1.00 0.00 H new ATOM 35 N LEU A 3 -6.294 -1.863 -0.057 1.00 0.00 N ATOM 36 CA LEU A 3 -5.230 -1.017 0.467 1.00 0.00 C ATOM 37 C LEU A 3 -4.000 -1.036 -0.436 1.00 0.00 C ATOM 38 O LEU A 3 -2.867 -0.960 0.039 1.00 0.00 O ATOM 39 CB LEU A 3 -4.855 -1.437 1.894 1.00 0.00 C ATOM 40 CG LEU A 3 -4.589 -2.933 2.098 1.00 0.00 C ATOM 41 CD1 LEU A 3 -3.425 -3.400 1.242 1.00 0.00 C ATOM 42 CD2 LEU A 3 -4.318 -3.227 3.567 1.00 0.00 C ATOM 0 H LEU A 3 -6.252 -2.832 0.260 1.00 0.00 H new ATOM 0 HA LEU A 3 -5.607 0.005 0.492 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -3.965 -0.884 2.194 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -5.659 -1.135 2.565 1.00 0.00 H new ATOM 0 HG LEU A 3 -5.479 -3.481 1.789 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -3.257 -4.465 1.405 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -3.654 -3.226 0.191 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -2.527 -2.845 1.515 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -4.131 -4.293 3.696 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -3.445 -2.663 3.896 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -5.184 -2.936 4.162 1.00 0.00 H new ATOM 54 N LYS A 4 -4.232 -1.134 -1.739 1.00 0.00 N ATOM 55 CA LYS A 4 -3.148 -1.160 -2.714 1.00 0.00 C ATOM 56 C LYS A 4 -2.420 0.179 -2.772 1.00 0.00 C ATOM 57 O LYS A 4 -1.292 0.262 -3.260 1.00 0.00 O ATOM 58 CB LYS A 4 -3.710 -1.498 -4.095 1.00 0.00 C ATOM 59 CG LYS A 4 -2.700 -1.425 -5.236 1.00 0.00 C ATOM 60 CD LYS A 4 -1.699 -2.578 -5.234 1.00 0.00 C ATOM 61 CE LYS A 4 -0.763 -2.547 -4.037 1.00 0.00 C ATOM 62 NZ LYS A 4 0.287 -3.598 -4.133 1.00 0.00 N ATOM 0 H LYS A 4 -5.165 -1.197 -2.147 1.00 0.00 H new ATOM 0 HA LYS A 4 -2.432 -1.922 -2.406 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -4.129 -2.504 -4.064 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -4.532 -0.817 -4.313 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -3.235 -1.420 -6.185 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -2.157 -0.482 -5.171 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -2.242 -3.523 -5.240 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -1.110 -2.543 -6.150 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -0.292 -1.567 -3.969 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -1.338 -2.689 -3.122 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 0.907 -3.547 -3.299 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -0.162 -4.535 -4.173 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 0.851 -3.448 -4.994 1.00 0.00 H new ATOM 76 N GLN A 5 -3.071 1.226 -2.287 1.00 0.00 N ATOM 77 CA GLN A 5 -2.480 2.560 -2.303 1.00 0.00 C ATOM 78 C GLN A 5 -1.682 2.857 -1.036 1.00 0.00 C ATOM 79 O GLN A 5 -1.077 3.921 -0.912 1.00 0.00 O ATOM 80 CB GLN A 5 -3.567 3.614 -2.489 1.00 0.00 C ATOM 81 CG GLN A 5 -4.648 3.563 -1.422 1.00 0.00 C ATOM 82 CD GLN A 5 -5.725 4.627 -1.588 1.00 0.00 C ATOM 83 OE1 GLN A 5 -5.614 5.455 -2.626 1.00 0.00 O flip ATOM 84 NE2 GLN A 5 -6.655 4.704 -0.786 1.00 0.00 N flip ATOM 0 H GLN A 5 -4.005 1.181 -1.879 1.00 0.00 H new ATOM 0 HA GLN A 5 -1.786 2.594 -3.142 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -3.108 4.603 -2.484 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -4.027 3.481 -3.468 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -5.117 2.579 -1.439 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -4.184 3.678 -0.442 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -6.708 4.053 -0.003 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -7.373 5.419 -0.905 1.00 0.00 H new ATOM 93 N TYR A 6 -1.692 1.924 -0.096 1.00 0.00 N ATOM 94 CA TYR A 6 -0.974 2.103 1.163 1.00 0.00 C ATOM 95 C TYR A 6 0.454 1.572 1.094 1.00 0.00 C ATOM 96 O TYR A 6 1.286 1.907 1.935 1.00 0.00 O ATOM 97 CB TYR A 6 -1.751 1.427 2.283 1.00 0.00 C ATOM 98 CG TYR A 6 -3.063 2.116 2.569 1.00 0.00 C ATOM 99 CD1 TYR A 6 -3.139 3.171 3.470 1.00 0.00 C ATOM 100 CD2 TYR A 6 -4.218 1.730 1.913 1.00 0.00 C ATOM 101 CE1 TYR A 6 -4.338 3.814 3.713 1.00 0.00 C ATOM 102 CE2 TYR A 6 -5.421 2.366 2.149 1.00 0.00 C ATOM 103 CZ TYR A 6 -5.477 3.406 3.053 1.00 0.00 C ATOM 104 OH TYR A 6 -6.673 4.043 3.293 1.00 0.00 O ATOM 0 H TYR A 6 -2.187 1.036 -0.178 1.00 0.00 H new ATOM 0 HA TYR A 6 -0.897 3.172 1.363 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -1.940 0.388 2.015 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -1.144 1.417 3.188 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -2.248 3.493 3.988 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -4.178 0.917 1.204 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -4.382 4.632 4.417 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -6.313 2.051 1.628 1.00 0.00 H new ATOM 0 HH TYR A 6 -7.377 3.635 2.747 1.00 0.00 H new ATOM 114 N TRP A 7 0.739 0.747 0.091 1.00 0.00 N ATOM 115 CA TRP A 7 2.062 0.182 -0.080 1.00 0.00 C ATOM 116 C TRP A 7 3.037 1.235 -0.568 1.00 0.00 C ATOM 117 O TRP A 7 3.698 1.073 -1.595 1.00 0.00 O ATOM 118 CB TRP A 7 2.019 -0.980 -1.065 1.00 0.00 C ATOM 119 CG TRP A 7 0.937 -1.969 -0.775 1.00 0.00 C ATOM 120 CD1 TRP A 7 -0.397 -1.827 -0.999 1.00 0.00 C ATOM 121 CD2 TRP A 7 1.105 -3.236 -0.163 1.00 0.00 C ATOM 122 NE1 TRP A 7 -1.064 -2.962 -0.604 1.00 0.00 N ATOM 123 CE2 TRP A 7 -0.157 -3.842 -0.075 1.00 0.00 C ATOM 124 CE3 TRP A 7 2.215 -3.911 0.303 1.00 0.00 C ATOM 125 CZ2 TRP A 7 -0.334 -5.112 0.470 1.00 0.00 C ATOM 126 CZ3 TRP A 7 2.052 -5.171 0.849 1.00 0.00 C ATOM 127 CH2 TRP A 7 0.782 -5.762 0.928 1.00 0.00 C ATOM 0 H TRP A 7 0.063 0.457 -0.616 1.00 0.00 H new ATOM 0 HA TRP A 7 2.402 -0.185 0.889 1.00 0.00 H new ATOM 0 HB2 TRP A 7 1.880 -0.587 -2.072 1.00 0.00 H new ATOM 0 HB3 TRP A 7 2.981 -1.492 -1.052 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -0.864 -0.951 -1.425 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -2.068 -3.122 -0.690 1.00 0.00 H new ATOM 0 HE3 TRP A 7 3.195 -3.462 0.242 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -1.312 -5.566 0.529 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 2.913 -5.707 1.219 1.00 0.00 H new ATOM 0 HH2 TRP A 7 0.682 -6.748 1.358 1.00 0.00 H new ATOM 138 N TRP A 8 3.117 2.313 0.183 1.00 0.00 N ATOM 139 CA TRP A 8 4.003 3.412 -0.141 1.00 0.00 C ATOM 140 C TRP A 8 5.454 3.057 0.165 1.00 0.00 C ATOM 141 O TRP A 8 6.361 3.442 -0.571 1.00 0.00 O ATOM 142 CB TRP A 8 3.588 4.647 0.652 1.00 0.00 C ATOM 143 CG TRP A 8 4.356 5.883 0.289 1.00 0.00 C ATOM 144 CD1 TRP A 8 4.456 6.454 -0.948 1.00 0.00 C ATOM 145 CD2 TRP A 8 5.120 6.710 1.175 1.00 0.00 C ATOM 146 NE1 TRP A 8 5.243 7.578 -0.886 1.00 0.00 N ATOM 147 CE2 TRP A 8 5.662 7.757 0.405 1.00 0.00 C ATOM 148 CE3 TRP A 8 5.401 6.665 2.544 1.00 0.00 C ATOM 149 CZ2 TRP A 8 6.468 8.749 0.960 1.00 0.00 C ATOM 150 CZ3 TRP A 8 6.199 7.650 3.093 1.00 0.00 C ATOM 151 CH2 TRP A 8 6.725 8.680 2.302 1.00 0.00 C ATOM 0 H TRP A 8 2.571 2.453 1.033 1.00 0.00 H new ATOM 0 HA TRP A 8 3.926 3.618 -1.209 1.00 0.00 H new ATOM 0 HB2 TRP A 8 2.525 4.830 0.492 1.00 0.00 H new ATOM 0 HB3 TRP A 8 3.721 4.447 1.715 1.00 0.00 H new ATOM 0 HD1 TRP A 8 3.985 6.077 -1.844 1.00 0.00 H new ATOM 0 HE1 TRP A 8 5.477 8.182 -1.674 1.00 0.00 H new ATOM 0 HE3 TRP A 8 5.001 5.874 3.161 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 6.875 9.544 0.353 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 6.421 7.626 4.150 1.00 0.00 H new ATOM 0 HH2 TRP A 8 7.346 9.435 2.761 1.00 0.00 H new ATOM 162 N ARG A 9 5.672 2.339 1.266 1.00 0.00 N ATOM 163 CA ARG A 9 7.032 1.965 1.657 1.00 0.00 C ATOM 164 C ARG A 9 7.193 0.517 2.167 1.00 0.00 C ATOM 165 O ARG A 9 8.264 0.179 2.669 1.00 0.00 O ATOM 166 CB ARG A 9 7.537 2.935 2.726 1.00 0.00 C ATOM 167 CG ARG A 9 7.643 4.372 2.242 1.00 0.00 C ATOM 168 CD ARG A 9 8.654 4.508 1.114 1.00 0.00 C ATOM 169 NE ARG A 9 9.996 4.107 1.533 1.00 0.00 N ATOM 170 CZ ARG A 9 11.063 4.145 0.737 1.00 0.00 C ATOM 171 NH1 ARG A 9 10.950 4.565 -0.517 1.00 0.00 N ATOM 172 NH2 ARG A 9 12.246 3.762 1.198 1.00 0.00 N ATOM 0 H ARG A 9 4.939 2.009 1.894 1.00 0.00 H new ATOM 0 HA ARG A 9 7.624 2.023 0.744 1.00 0.00 H new ATOM 0 HB2 ARG A 9 6.866 2.898 3.584 1.00 0.00 H new ATOM 0 HB3 ARG A 9 8.516 2.604 3.072 1.00 0.00 H new ATOM 0 HG2 ARG A 9 6.666 4.715 1.900 1.00 0.00 H new ATOM 0 HG3 ARG A 9 7.934 5.016 3.072 1.00 0.00 H new ATOM 0 HD2 ARG A 9 8.339 3.896 0.269 1.00 0.00 H new ATOM 0 HD3 ARG A 9 8.675 5.542 0.768 1.00 0.00 H new ATOM 0 HE ARG A 9 10.122 3.779 2.491 1.00 0.00 H new ATOM 0 HH11 ARG A 9 10.042 4.861 -0.876 1.00 0.00 H new ATOM 0 HH12 ARG A 9 11.771 4.592 -1.122 1.00 0.00 H new ATOM 0 HH21 ARG A 9 12.338 3.439 2.161 1.00 0.00 H new ATOM 0 HH22 ARG A 9 13.064 3.791 0.589 1.00 0.00 H new ATOM 186 N PRO A 10 6.181 -0.376 2.062 1.00 0.00 N ATOM 187 CA PRO A 10 6.331 -1.760 2.539 1.00 0.00 C ATOM 188 C PRO A 10 7.259 -2.583 1.652 1.00 0.00 C ATOM 189 O PRO A 10 7.808 -3.596 2.085 1.00 0.00 O ATOM 190 CB PRO A 10 4.912 -2.314 2.463 1.00 0.00 C ATOM 191 CG PRO A 10 4.296 -1.550 1.351 1.00 0.00 C ATOM 192 CD PRO A 10 4.837 -0.152 1.487 1.00 0.00 C ATOM 0 HA PRO A 10 6.773 -1.799 3.535 1.00 0.00 H new ATOM 0 HB2 PRO A 10 4.911 -3.385 2.262 1.00 0.00 H new ATOM 0 HB3 PRO A 10 4.373 -2.164 3.399 1.00 0.00 H new ATOM 0 HG2 PRO A 10 4.557 -1.981 0.385 1.00 0.00 H new ATOM 0 HG3 PRO A 10 3.208 -1.560 1.421 1.00 0.00 H new ATOM 0 HD2 PRO A 10 4.888 0.357 0.525 1.00 0.00 H new ATOM 0 HD3 PRO A 10 4.215 0.461 2.139 1.00 0.00 H new ATOM 200 N SER A 11 7.429 -2.140 0.412 1.00 0.00 N ATOM 201 CA SER A 11 8.289 -2.835 -0.536 1.00 0.00 C ATOM 202 C SER A 11 9.767 -2.663 -0.182 1.00 0.00 C ATOM 203 O SER A 11 10.637 -3.228 -0.844 1.00 0.00 O ATOM 204 CB SER A 11 8.033 -2.324 -1.956 1.00 0.00 C ATOM 205 OG SER A 11 6.685 -2.536 -2.339 1.00 0.00 O ATOM 0 H SER A 11 6.982 -1.302 0.040 1.00 0.00 H new ATOM 0 HA SER A 11 8.049 -3.897 -0.484 1.00 0.00 H new ATOM 0 HB2 SER A 11 8.267 -1.261 -2.011 1.00 0.00 H new ATOM 0 HB3 SER A 11 8.697 -2.833 -2.654 1.00 0.00 H new ATOM 0 HG SER A 11 6.547 -2.200 -3.249 1.00 0.00 H new ATOM 211 N ILE A 12 10.048 -1.885 0.861 1.00 0.00 N ATOM 212 CA ILE A 12 11.422 -1.650 1.287 1.00 0.00 C ATOM 213 C ILE A 12 11.636 -2.128 2.720 1.00 0.00 C ATOM 214 O ILE A 12 11.421 -1.323 3.650 1.00 0.00 O ATOM 215 CB ILE A 12 11.804 -0.155 1.187 1.00 0.00 C ATOM 216 CG1 ILE A 12 11.670 0.347 -0.256 1.00 0.00 C ATOM 217 CG2 ILE A 12 13.223 0.070 1.691 1.00 0.00 C ATOM 218 CD1 ILE A 12 10.254 0.311 -0.788 1.00 0.00 C ATOM 219 OXT ILE A 12 12.014 -3.304 2.900 1.00 0.00 O ATOM 0 H ILE A 12 9.343 -1.409 1.424 1.00 0.00 H new ATOM 0 HA ILE A 12 12.064 -2.219 0.614 1.00 0.00 H new ATOM 0 HB ILE A 12 11.116 0.411 1.815 1.00 0.00 H new ATOM 0 HG12 ILE A 12 12.042 1.370 -0.311 1.00 0.00 H new ATOM 0 HG13 ILE A 12 12.306 -0.259 -0.902 1.00 0.00 H new ATOM 0 HG21 ILE A 12 13.473 1.128 1.613 1.00 0.00 H new ATOM 0 HG22 ILE A 12 13.293 -0.243 2.733 1.00 0.00 H new ATOM 0 HG23 ILE A 12 13.920 -0.513 1.089 1.00 0.00 H new ATOM 0 HD11 ILE A 12 10.241 0.681 -1.813 1.00 0.00 H new ATOM 0 HD12 ILE A 12 9.884 -0.714 -0.767 1.00 0.00 H new ATOM 0 HD13 ILE A 12 9.616 0.940 -0.167 1.00 0.00 H new