USER MOD reduce.3.24.130724 H: found=0, std=0, add=90, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 91 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 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 26 N LEU A 3 -2.668 -10.994 -5.921 1.00 0.00 N ATOM 27 CA LEU A 3 -1.938 -9.722 -6.132 1.00 0.00 C ATOM 28 C LEU A 3 -2.830 -8.468 -6.027 1.00 0.00 C ATOM 29 O LEU A 3 -2.431 -7.465 -5.447 1.00 0.00 O ATOM 30 CB LEU A 3 -1.159 -9.703 -7.454 1.00 0.00 C ATOM 31 CG LEU A 3 -2.047 -9.620 -8.700 1.00 0.00 C ATOM 32 CD1 LEU A 3 -1.398 -8.688 -9.724 1.00 0.00 C ATOM 33 CD2 LEU A 3 -2.277 -11.006 -9.305 1.00 0.00 C ATOM 0 HA LEU A 3 -1.225 -9.680 -5.308 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -0.477 -8.853 -7.450 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -0.547 -10.603 -7.516 1.00 0.00 H new ATOM 0 HG LEU A 3 -3.020 -9.220 -8.413 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -2.028 -8.627 -10.611 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -1.285 -7.694 -9.291 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -0.418 -9.077 -10.001 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -2.910 -10.917 -10.188 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -1.319 -11.443 -9.588 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -2.765 -11.647 -8.571 1.00 0.00 H new ATOM 45 N ALA A 4 -4.076 -8.582 -6.489 1.00 0.00 N ATOM 46 CA ALA A 4 -5.105 -7.536 -6.296 1.00 0.00 C ATOM 47 C ALA A 4 -5.271 -7.102 -4.824 1.00 0.00 C ATOM 48 O ALA A 4 -5.454 -5.921 -4.549 1.00 0.00 O ATOM 49 CB ALA A 4 -6.436 -8.032 -6.865 1.00 0.00 C ATOM 0 H ALA A 4 -4.408 -9.395 -7.007 1.00 0.00 H new ATOM 0 HA ALA A 4 -4.771 -6.647 -6.831 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -7.199 -7.266 -6.726 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -6.322 -8.242 -7.929 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -6.737 -8.942 -6.346 1.00 0.00 H new ATOM 55 N SER A 5 -4.952 -8.028 -3.917 1.00 0.00 N ATOM 56 CA SER A 5 -4.958 -7.817 -2.455 1.00 0.00 C ATOM 57 C SER A 5 -3.574 -7.421 -1.901 1.00 0.00 C ATOM 58 O SER A 5 -3.485 -6.675 -0.929 1.00 0.00 O ATOM 59 CB SER A 5 -5.441 -9.088 -1.754 1.00 0.00 C ATOM 60 OG SER A 5 -6.455 -8.738 -0.814 1.00 0.00 O ATOM 0 H SER A 5 -4.674 -8.974 -4.179 1.00 0.00 H new ATOM 0 HA SER A 5 -5.636 -6.987 -2.256 1.00 0.00 H new ATOM 0 HB2 SER A 5 -5.832 -9.796 -2.484 1.00 0.00 H new ATOM 0 HB3 SER A 5 -4.610 -9.579 -1.247 1.00 0.00 H new ATOM 0 HG SER A 5 -6.773 -9.546 -0.360 1.00 0.00 H new ATOM 66 N THR A 6 -2.499 -7.807 -2.600 1.00 0.00 N ATOM 67 CA THR A 6 -1.107 -7.400 -2.272 1.00 0.00 C ATOM 68 C THR A 6 -0.932 -5.865 -2.307 1.00 0.00 C ATOM 69 O THR A 6 -0.214 -5.275 -1.500 1.00 0.00 O ATOM 70 CB THR A 6 -0.063 -8.147 -3.137 1.00 0.00 C ATOM 71 OG1 THR A 6 1.103 -8.338 -2.341 1.00 0.00 O ATOM 72 CG2 THR A 6 0.385 -7.477 -4.445 1.00 0.00 C ATOM 0 H THR A 6 -2.560 -8.415 -3.417 1.00 0.00 H new ATOM 0 HA THR A 6 -0.916 -7.704 -1.243 1.00 0.00 H new ATOM 0 HB THR A 6 -0.570 -9.061 -3.447 1.00 0.00 H new ATOM 0 HG1 THR A 6 1.783 -8.812 -2.865 1.00 0.00 H new ATOM 0 HG21 THR A 6 1.116 -8.111 -4.946 1.00 0.00 H new ATOM 0 HG22 THR A 6 -0.478 -7.335 -5.095 1.00 0.00 H new ATOM 0 HG23 THR A 6 0.835 -6.510 -4.223 1.00 0.00 H new ATOM 80 N LEU A 7 -1.744 -5.240 -3.161 1.00 0.00 N ATOM 81 CA LEU A 7 -1.845 -3.775 -3.292 1.00 0.00 C ATOM 82 C LEU A 7 -2.900 -3.130 -2.377 1.00 0.00 C ATOM 83 O LEU A 7 -3.042 -1.914 -2.385 1.00 0.00 O ATOM 84 CB LEU A 7 -2.136 -3.439 -4.756 1.00 0.00 C ATOM 85 CG LEU A 7 -0.864 -3.480 -5.606 1.00 0.00 C ATOM 86 CD1 LEU A 7 -1.212 -3.884 -7.038 1.00 0.00 C ATOM 87 CD2 LEU A 7 -0.194 -2.102 -5.610 1.00 0.00 C ATOM 0 H LEU A 7 -2.364 -5.742 -3.796 1.00 0.00 H new ATOM 0 HA LEU A 7 -0.892 -3.356 -2.970 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -2.864 -4.146 -5.155 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -2.586 -2.448 -4.820 1.00 0.00 H new ATOM 0 HG LEU A 7 -0.177 -4.212 -5.181 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -0.303 -3.912 -7.639 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -1.676 -4.870 -7.035 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -1.906 -3.158 -7.462 1.00 0.00 H new ATOM 0 HD21 LEU A 7 0.711 -2.139 -6.217 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -0.880 -1.365 -6.026 1.00 0.00 H new ATOM 0 HD23 LEU A 7 0.065 -1.820 -4.589 1.00 0.00 H new ATOM 99 N THR A 8 -3.474 -3.924 -1.479 1.00 0.00 N ATOM 100 CA THR A 8 -4.449 -3.479 -0.456 1.00 0.00 C ATOM 101 C THR A 8 -3.792 -3.437 0.942 1.00 0.00 C ATOM 102 O THR A 8 -4.298 -2.811 1.870 1.00 0.00 O ATOM 103 CB THR A 8 -5.675 -4.416 -0.515 1.00 0.00 C ATOM 104 OG1 THR A 8 -6.177 -4.410 -1.856 1.00 0.00 O ATOM 105 CG2 THR A 8 -6.811 -4.041 0.444 1.00 0.00 C ATOM 0 H THR A 8 -3.277 -4.924 -1.431 1.00 0.00 H new ATOM 0 HA THR A 8 -4.783 -2.462 -0.660 1.00 0.00 H new ATOM 0 HB THR A 8 -5.332 -5.402 -0.201 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.956 -5.001 -1.916 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.629 -4.753 0.334 1.00 0.00 H new ATOM 0 HG22 THR A 8 -6.444 -4.065 1.470 1.00 0.00 H new ATOM 0 HG23 THR A 8 -7.168 -3.038 0.210 1.00 0.00 H new ATOM 113 N ARG A 9 -2.608 -4.041 1.045 1.00 0.00 N ATOM 114 CA ARG A 9 -1.797 -4.083 2.279 1.00 0.00 C ATOM 115 C ARG A 9 -0.601 -3.123 2.234 1.00 0.00 C ATOM 116 O ARG A 9 -0.492 -2.227 3.067 1.00 0.00 O ATOM 117 CB ARG A 9 -1.306 -5.514 2.488 1.00 0.00 C ATOM 118 CG ARG A 9 -2.465 -6.448 2.829 1.00 0.00 C ATOM 119 CD ARG A 9 -2.494 -6.722 4.334 1.00 0.00 C ATOM 120 NE ARG A 9 -2.629 -8.174 4.544 1.00 0.00 N ATOM 121 CZ ARG A 9 -1.739 -9.121 4.221 1.00 0.00 C ATOM 122 NH1 ARG A 9 -0.555 -8.838 3.690 1.00 0.00 N ATOM 123 NH2 ARG A 9 -2.029 -10.394 4.434 1.00 0.00 N ATOM 0 H ARG A 9 -2.170 -4.527 0.262 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.426 -3.761 3.109 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -0.805 -5.865 1.586 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.569 -5.535 3.291 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -3.408 -6.000 2.515 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -2.360 -7.385 2.283 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -1.581 -6.355 4.803 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -3.326 -6.193 4.799 1.00 0.00 H new ATOM 0 HE ARG A 9 -3.493 -8.492 4.983 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -0.294 -7.868 3.513 1.00 0.00 H new ATOM 0 HH12 ARG A 9 0.093 -9.591 3.459 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -2.928 -10.651 4.843 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -1.354 -11.119 4.189 1.00 0.00 H new ATOM 137 N TRP A 10 0.216 -3.229 1.186 1.00 0.00 N ATOM 138 CA TRP A 10 1.320 -2.275 0.951 1.00 0.00 C ATOM 139 C TRP A 10 0.822 -0.823 0.770 1.00 0.00 C ATOM 140 O TRP A 10 1.445 0.121 1.259 1.00 0.00 O ATOM 141 CB TRP A 10 2.193 -2.815 -0.192 1.00 0.00 C ATOM 142 CG TRP A 10 2.575 -1.782 -1.252 1.00 0.00 C ATOM 143 CD1 TRP A 10 1.981 -1.648 -2.431 1.00 0.00 C ATOM 144 CD2 TRP A 10 3.512 -0.766 -1.131 1.00 0.00 C ATOM 145 NE1 TRP A 10 2.495 -0.598 -3.069 1.00 0.00 N ATOM 146 CE2 TRP A 10 3.430 -0.036 -2.306 1.00 0.00 C ATOM 147 CE3 TRP A 10 4.390 -0.390 -0.121 1.00 0.00 C ATOM 148 CZ2 TRP A 10 4.252 1.069 -2.489 1.00 0.00 C ATOM 149 CZ3 TRP A 10 5.182 0.738 -0.289 1.00 0.00 C ATOM 150 CH2 TRP A 10 5.125 1.451 -1.479 1.00 0.00 C ATOM 0 H TRP A 10 0.141 -3.963 0.482 1.00 0.00 H new ATOM 0 HA TRP A 10 1.952 -2.202 1.836 1.00 0.00 H new ATOM 0 HB2 TRP A 10 3.106 -3.233 0.233 1.00 0.00 H new ATOM 0 HB3 TRP A 10 1.664 -3.635 -0.678 1.00 0.00 H new ATOM 0 HD1 TRP A 10 1.202 -2.291 -2.814 1.00 0.00 H new ATOM 0 HE1 TRP A 10 2.216 -0.275 -3.996 1.00 0.00 H new ATOM 0 HE3 TRP A 10 4.456 -0.971 0.787 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 4.212 1.628 -3.412 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 5.841 1.060 0.504 1.00 0.00 H new ATOM 0 HH2 TRP A 10 5.765 2.310 -1.620 1.00 0.00 H new ATOM 161 N ALA A 11 -0.405 -0.696 0.256 1.00 0.00 N ATOM 162 CA ALA A 11 -1.117 0.595 0.145 1.00 0.00 C ATOM 163 C ALA A 11 -1.577 1.187 1.493 1.00 0.00 C ATOM 164 O ALA A 11 -2.058 2.314 1.547 1.00 0.00 O ATOM 165 CB ALA A 11 -2.325 0.459 -0.778 1.00 0.00 C ATOM 0 H ALA A 11 -0.942 -1.487 -0.099 1.00 0.00 H new ATOM 0 HA ALA A 11 -0.386 1.290 -0.269 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -2.838 1.418 -0.849 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.993 0.151 -1.769 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -3.008 -0.289 -0.376 1.00 0.00 H new ATOM 171 N HIS A 12 -1.315 0.455 2.572 1.00 0.00 N ATOM 172 CA HIS A 12 -1.564 0.894 3.958 1.00 0.00 C ATOM 173 C HIS A 12 -0.265 1.219 4.720 1.00 0.00 C ATOM 174 O HIS A 12 -0.304 1.641 5.874 1.00 0.00 O ATOM 175 CB HIS A 12 -2.343 -0.218 4.666 1.00 0.00 C ATOM 176 CG HIS A 12 -3.816 0.139 4.874 1.00 0.00 C ATOM 177 ND1 HIS A 12 -4.362 0.412 6.054 1.00 0.00 N ATOM 178 CD2 HIS A 12 -4.764 0.247 3.946 1.00 0.00 C ATOM 179 CE1 HIS A 12 -5.646 0.692 5.860 1.00 0.00 C ATOM 180 NE2 HIS A 12 -5.896 0.591 4.558 1.00 0.00 N ATOM 0 H HIS A 12 -0.915 -0.482 2.515 1.00 0.00 H new ATOM 0 HA HIS A 12 -2.138 1.821 3.938 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -2.274 -1.135 4.081 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -1.882 -0.421 5.632 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -4.638 0.085 2.886 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -6.361 0.955 6.625 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -6.797 0.749 4.107 1.00 0.00 H new ATOM 189 N TYR A 13 0.857 1.148 4.003 1.00 0.00 N ATOM 190 CA TYR A 13 2.203 1.435 4.531 1.00 0.00 C ATOM 191 C TYR A 13 2.657 2.834 4.084 1.00 0.00 C ATOM 192 O TYR A 13 2.611 3.796 4.853 1.00 0.00 O ATOM 193 CB TYR A 13 3.142 0.346 4.000 1.00 0.00 C ATOM 194 CG TYR A 13 4.233 0.026 5.015 1.00 0.00 C ATOM 195 CD1 TYR A 13 3.925 -0.858 6.036 1.00 0.00 C ATOM 196 CD2 TYR A 13 5.519 0.529 4.878 1.00 0.00 C ATOM 197 CE1 TYR A 13 4.906 -1.250 6.932 1.00 0.00 C ATOM 198 CE2 TYR A 13 6.506 0.140 5.775 1.00 0.00 C ATOM 199 CZ TYR A 13 6.192 -0.742 6.806 1.00 0.00 C ATOM 200 OH TYR A 13 7.131 -1.085 7.722 1.00 0.00 O ATOM 0 H TYR A 13 0.862 0.884 3.018 1.00 0.00 H new ATOM 0 HA TYR A 13 2.209 1.430 5.621 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.571 -0.555 3.778 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.595 0.675 3.065 1.00 0.00 H new ATOM 0 HD1 TYR A 13 2.920 -1.242 6.133 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.751 1.218 4.080 1.00 0.00 H new ATOM 0 HE1 TYR A 13 4.672 -1.946 7.724 1.00 0.00 H new ATOM 0 HE2 TYR A 13 7.512 0.520 5.673 1.00 0.00 H new ATOM 0 HH TYR A 13 7.981 -0.651 7.498 1.00 0.00 H new