USER MOD reduce.3.24.130724 H: found=0, std=0, add=84, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 85 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 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -0.116 X(o=-0.12,f=-0.13) USER MOD ----------------------------------------------------------------- ATOM 41 N PRO A 3 28.464 2.650 4.961 1.00 0.00 N ATOM 42 CA PRO A 3 27.857 1.409 4.472 1.00 0.00 C ATOM 43 C PRO A 3 26.431 1.625 3.958 1.00 0.00 C ATOM 44 O PRO A 3 25.536 1.981 4.728 1.00 0.00 O ATOM 45 CB PRO A 3 27.833 0.488 5.694 1.00 0.00 C ATOM 46 CG PRO A 3 28.785 1.071 6.687 1.00 0.00 C ATOM 47 CD PRO A 3 29.006 2.515 6.324 1.00 0.00 C ATOM 0 HA PRO A 3 28.419 1.002 3.632 1.00 0.00 H new ATOM 0 HB2 PRO A 3 26.828 0.425 6.112 1.00 0.00 H new ATOM 0 HB3 PRO A 3 28.129 -0.525 5.422 1.00 0.00 H new ATOM 0 HG2 PRO A 3 28.381 0.989 7.696 1.00 0.00 H new ATOM 0 HG3 PRO A 3 29.729 0.526 6.676 1.00 0.00 H new ATOM 0 HD2 PRO A 3 28.495 3.180 7.020 1.00 0.00 H new ATOM 0 HD3 PRO A 3 30.065 2.773 6.356 1.00 0.00 H new ATOM 55 N PRO A 4 26.197 1.416 2.646 1.00 0.00 N ATOM 56 CA PRO A 4 24.873 1.595 2.043 1.00 0.00 C ATOM 57 C PRO A 4 23.954 0.396 2.276 1.00 0.00 C ATOM 58 O PRO A 4 24.415 -0.740 2.396 1.00 0.00 O ATOM 59 CB PRO A 4 25.190 1.750 0.560 1.00 0.00 C ATOM 60 CG PRO A 4 26.437 0.958 0.356 1.00 0.00 C ATOM 61 CD PRO A 4 27.231 1.066 1.634 1.00 0.00 C ATOM 0 HA PRO A 4 24.337 2.441 2.473 1.00 0.00 H new ATOM 0 HB2 PRO A 4 24.376 1.375 -0.060 1.00 0.00 H new ATOM 0 HB3 PRO A 4 25.337 2.797 0.294 1.00 0.00 H new ATOM 0 HG2 PRO A 4 26.203 -0.083 0.132 1.00 0.00 H new ATOM 0 HG3 PRO A 4 27.008 1.345 -0.488 1.00 0.00 H new ATOM 0 HD2 PRO A 4 27.732 0.129 1.877 1.00 0.00 H new ATOM 0 HD3 PRO A 4 28.003 1.832 1.565 1.00 0.00 H new ATOM 69 N SER A 5 22.649 0.661 2.342 1.00 0.00 N ATOM 70 CA SER A 5 21.650 -0.395 2.524 1.00 0.00 C ATOM 71 C SER A 5 21.596 -1.334 1.317 1.00 0.00 C ATOM 72 O SER A 5 21.508 -2.553 1.478 1.00 0.00 O ATOM 73 CB SER A 5 20.266 0.215 2.774 1.00 0.00 C ATOM 74 OG SER A 5 20.223 0.904 4.013 1.00 0.00 O ATOM 0 H SER A 5 22.257 1.600 2.272 1.00 0.00 H new ATOM 0 HA SER A 5 21.947 -0.981 3.394 1.00 0.00 H new ATOM 0 HB2 SER A 5 20.017 0.902 1.965 1.00 0.00 H new ATOM 0 HB3 SER A 5 19.512 -0.572 2.767 1.00 0.00 H new ATOM 0 HG SER A 5 19.329 1.284 4.145 1.00 0.00 H new ATOM 80 N ASP A 6 21.642 -0.763 0.109 1.00 0.00 N ATOM 81 CA ASP A 6 21.477 -1.541 -1.120 1.00 0.00 C ATOM 82 C ASP A 6 22.550 -2.625 -1.237 1.00 0.00 C ATOM 83 O ASP A 6 23.710 -2.404 -0.884 1.00 0.00 O ATOM 84 CB ASP A 6 21.522 -0.626 -2.346 1.00 0.00 C ATOM 85 CG ASP A 6 21.034 -1.318 -3.604 1.00 0.00 C ATOM 86 OD1 ASP A 6 21.801 -2.122 -4.174 1.00 0.00 O ATOM 87 OD2 ASP A 6 19.885 -1.058 -4.019 1.00 0.00 O1- ATOM 0 H ASP A 6 21.792 0.234 -0.042 1.00 0.00 H new ATOM 0 HA ASP A 6 20.502 -2.027 -1.076 1.00 0.00 H new ATOM 0 HB2 ASP A 6 20.910 0.256 -2.160 1.00 0.00 H new ATOM 0 HB3 ASP A 6 22.544 -0.279 -2.499 1.00 0.00 H new ATOM 105 N ALA A 8 23.927 -4.017 -3.935 1.00 0.00 N ATOM 106 CA ALA A 8 24.955 -3.719 -4.936 1.00 0.00 C ATOM 107 C ALA A 8 26.069 -2.857 -4.344 1.00 0.00 C ATOM 108 O ALA A 8 27.243 -3.237 -4.378 1.00 0.00 O ATOM 109 CB ALA A 8 24.337 -3.032 -6.147 1.00 0.00 C ATOM 0 HA ALA A 8 25.395 -4.663 -5.257 1.00 0.00 H new ATOM 0 HB1 ALA A 8 25.115 -2.818 -6.880 1.00 0.00 H new ATOM 0 HB2 ALA A 8 23.588 -3.686 -6.593 1.00 0.00 H new ATOM 0 HB3 ALA A 8 23.866 -2.100 -5.835 1.00 0.00 H new ATOM 115 N ALA A 9 25.693 -1.703 -3.791 1.00 0.00 N ATOM 116 CA ALA A 9 26.669 -0.712 -3.346 1.00 0.00 C ATOM 117 C ALA A 9 27.464 -1.216 -2.142 1.00 0.00 C ATOM 118 O ALA A 9 28.627 -0.853 -1.969 1.00 0.00 O ATOM 119 CB ALA A 9 25.984 0.604 -3.013 1.00 0.00 C ATOM 0 H ALA A 9 24.721 -1.433 -3.641 1.00 0.00 H new ATOM 0 HA ALA A 9 27.368 -0.545 -4.166 1.00 0.00 H new ATOM 0 HB1 ALA A 9 26.729 1.329 -2.684 1.00 0.00 H new ATOM 0 HB2 ALA A 9 25.475 0.984 -3.899 1.00 0.00 H new ATOM 0 HB3 ALA A 9 25.256 0.444 -2.217 1.00 0.00 H new ATOM 125 N TYR A 10 26.833 -2.059 -1.315 1.00 0.00 N ATOM 126 CA TYR A 10 27.487 -2.608 -0.126 1.00 0.00 C ATOM 127 C TYR A 10 28.730 -3.422 -0.506 1.00 0.00 C ATOM 128 O TYR A 10 29.719 -3.431 0.231 1.00 0.00 O ATOM 129 CB TYR A 10 26.504 -3.477 0.670 1.00 0.00 C ATOM 130 CG TYR A 10 26.926 -3.732 2.102 1.00 0.00 C ATOM 131 CD1 TYR A 10 26.886 -2.719 3.053 1.00 0.00 C ATOM 132 CD2 TYR A 10 27.360 -4.988 2.504 1.00 0.00 C ATOM 133 CE1 TYR A 10 27.267 -2.950 4.359 1.00 0.00 C ATOM 134 CE2 TYR A 10 27.742 -5.228 3.810 1.00 0.00 C ATOM 135 CZ TYR A 10 27.695 -4.205 4.732 1.00 0.00 C ATOM 136 OH TYR A 10 28.075 -4.440 6.034 1.00 0.00 O ATOM 0 H TYR A 10 25.872 -2.374 -1.449 1.00 0.00 H new ATOM 0 HA TYR A 10 27.807 -1.774 0.499 1.00 0.00 H new ATOM 0 HB2 TYR A 10 25.527 -2.994 0.671 1.00 0.00 H new ATOM 0 HB3 TYR A 10 26.387 -4.434 0.161 1.00 0.00 H new ATOM 0 HD1 TYR A 10 26.551 -1.734 2.765 1.00 0.00 H new ATOM 0 HD2 TYR A 10 27.400 -5.791 1.783 1.00 0.00 H new ATOM 0 HE1 TYR A 10 27.230 -2.151 5.085 1.00 0.00 H new ATOM 0 HE2 TYR A 10 28.075 -6.212 4.106 1.00 0.00 H new ATOM 0 HH TYR A 10 28.349 -5.376 6.131 1.00 0.00 H new ATOM 146 N ALA A 11 28.678 -4.092 -1.661 1.00 0.00 N ATOM 147 CA ALA A 11 29.790 -4.919 -2.126 1.00 0.00 C ATOM 148 C ALA A 11 30.969 -4.050 -2.556 1.00 0.00 C ATOM 149 O ALA A 11 32.084 -4.218 -2.062 1.00 0.00 O ATOM 150 CB ALA A 11 29.343 -5.817 -3.272 1.00 0.00 C ATOM 0 H ALA A 11 27.875 -4.076 -2.290 1.00 0.00 H new ATOM 0 HA ALA A 11 30.116 -5.549 -1.299 1.00 0.00 H new ATOM 0 HB1 ALA A 11 30.183 -6.426 -3.606 1.00 0.00 H new ATOM 0 HB2 ALA A 11 28.537 -6.467 -2.932 1.00 0.00 H new ATOM 0 HB3 ALA A 11 28.989 -5.202 -4.099 1.00 0.00 H new ATOM 156 N GLN A 12 30.708 -3.107 -3.468 1.00 0.00 N ATOM 157 CA GLN A 12 31.746 -2.195 -3.950 1.00 0.00 C ATOM 158 C GLN A 12 32.328 -1.390 -2.788 1.00 0.00 C ATOM 159 O GLN A 12 33.522 -1.089 -2.766 1.00 0.00 O ATOM 160 CB GLN A 12 31.179 -1.248 -5.013 1.00 0.00 C ATOM 161 CG GLN A 12 32.216 -0.763 -6.015 1.00 0.00 C ATOM 162 CD GLN A 12 32.683 -1.860 -6.955 1.00 0.00 C ATOM 163 OE1 GLN A 12 31.876 -2.505 -7.624 1.00 0.00 O ATOM 164 NE2 GLN A 12 33.994 -2.078 -7.012 1.00 0.00 N ATOM 0 H GLN A 12 29.789 -2.957 -3.885 1.00 0.00 H new ATOM 0 HA GLN A 12 32.541 -2.789 -4.401 1.00 0.00 H new ATOM 0 HB2 GLN A 12 30.378 -1.756 -5.550 1.00 0.00 H new ATOM 0 HB3 GLN A 12 30.734 -0.385 -4.518 1.00 0.00 H new ATOM 0 HG2 GLN A 12 31.795 0.055 -6.599 1.00 0.00 H new ATOM 0 HG3 GLN A 12 33.075 -0.362 -5.477 1.00 0.00 H new ATOM 0 HE21 GLN A 12 34.629 -1.521 -6.441 1.00 0.00 H new ATOM 0 HE22 GLN A 12 34.364 -2.802 -7.627 1.00 0.00 H new ATOM 173 N TRP A 13 31.471 -1.064 -1.814 1.00 0.00 N ATOM 174 CA TRP A 13 31.884 -0.317 -0.629 1.00 0.00 C ATOM 175 C TRP A 13 33.010 -1.058 0.092 1.00 0.00 C ATOM 176 O TRP A 13 34.037 -0.469 0.422 1.00 0.00 O ATOM 177 CB TRP A 13 30.681 -0.126 0.302 1.00 0.00 C ATOM 178 CG TRP A 13 30.978 0.637 1.555 1.00 0.00 C ATOM 179 CD1 TRP A 13 31.128 1.988 1.683 1.00 0.00 C ATOM 180 CD2 TRP A 13 31.149 0.088 2.864 1.00 0.00 C ATOM 181 NE1 TRP A 13 31.380 2.311 2.995 1.00 0.00 N ATOM 182 CE2 TRP A 13 31.399 1.160 3.739 1.00 0.00 C ATOM 183 CE3 TRP A 13 31.115 -1.211 3.377 1.00 0.00 C ATOM 184 CZ2 TRP A 13 31.613 0.973 5.102 1.00 0.00 C ATOM 185 CZ3 TRP A 13 31.329 -1.396 4.730 1.00 0.00 C ATOM 186 CH2 TRP A 13 31.574 -0.310 5.579 1.00 0.00 C ATOM 0 H TRP A 13 30.481 -1.310 -1.827 1.00 0.00 H new ATOM 0 HA TRP A 13 32.256 0.663 -0.930 1.00 0.00 H new ATOM 0 HB2 TRP A 13 29.893 0.392 -0.245 1.00 0.00 H new ATOM 0 HB3 TRP A 13 30.289 -1.106 0.573 1.00 0.00 H new ATOM 0 HD1 TRP A 13 31.059 2.698 0.873 1.00 0.00 H new ATOM 0 HE1 TRP A 13 31.529 3.253 3.356 1.00 0.00 H new ATOM 0 HE3 TRP A 13 30.925 -2.054 2.729 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 31.803 1.809 5.759 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 31.307 -2.395 5.139 1.00 0.00 H new ATOM 0 HH2 TRP A 13 31.736 -0.488 6.632 1.00 0.00 H new ATOM 197 N LEU A 14 32.813 -2.364 0.307 1.00 0.00 N ATOM 198 CA LEU A 14 33.817 -3.204 0.966 1.00 0.00 C ATOM 199 C LEU A 14 35.112 -3.233 0.153 1.00 0.00 C ATOM 200 O LEU A 14 36.207 -3.135 0.708 1.00 0.00 O ATOM 201 CB LEU A 14 33.300 -4.638 1.125 1.00 0.00 C ATOM 202 CG LEU A 14 32.136 -4.832 2.098 1.00 0.00 C ATOM 203 CD1 LEU A 14 31.584 -6.243 1.973 1.00 0.00 C ATOM 204 CD2 LEU A 14 32.577 -4.562 3.530 1.00 0.00 C ATOM 0 H LEU A 14 31.966 -2.862 0.033 1.00 0.00 H new ATOM 0 HA LEU A 14 34.014 -2.777 1.949 1.00 0.00 H new ATOM 0 HB2 LEU A 14 32.991 -5.002 0.145 1.00 0.00 H new ATOM 0 HB3 LEU A 14 34.128 -5.267 1.452 1.00 0.00 H new ATOM 0 HG LEU A 14 31.351 -4.120 1.844 1.00 0.00 H new ATOM 0 HD11 LEU A 14 30.756 -6.373 2.669 1.00 0.00 H new ATOM 0 HD12 LEU A 14 31.231 -6.407 0.955 1.00 0.00 H new ATOM 0 HD13 LEU A 14 32.369 -6.963 2.205 1.00 0.00 H new ATOM 0 HD21 LEU A 14 31.733 -4.706 4.204 1.00 0.00 H new ATOM 0 HD22 LEU A 14 33.378 -5.250 3.800 1.00 0.00 H new ATOM 0 HD23 LEU A 14 32.936 -3.536 3.613 1.00 0.00 H new ATOM 216 N ALA A 15 34.968 -3.377 -1.168 1.00 0.00 N ATOM 217 CA ALA A 15 36.110 -3.434 -2.081 1.00 0.00 C ATOM 218 C ALA A 15 36.992 -2.187 -1.983 1.00 0.00 C ATOM 219 O ALA A 15 38.215 -2.276 -2.097 1.00 0.00 O ATOM 220 CB ALA A 15 35.624 -3.624 -3.513 1.00 0.00 C ATOM 0 H ALA A 15 34.062 -3.457 -1.631 1.00 0.00 H new ATOM 0 HA ALA A 15 36.722 -4.287 -1.787 1.00 0.00 H new ATOM 0 HB1 ALA A 15 36.481 -3.665 -4.186 1.00 0.00 H new ATOM 0 HB2 ALA A 15 35.061 -4.554 -3.586 1.00 0.00 H new ATOM 0 HB3 ALA A 15 34.983 -2.789 -3.793 1.00 0.00 H new ATOM 226 N ASP A 16 36.368 -1.025 -1.781 1.00 0.00 N ATOM 227 CA ASP A 16 37.100 0.238 -1.679 1.00 0.00 C ATOM 228 C ASP A 16 37.655 0.483 -0.267 1.00 0.00 C ATOM 229 O ASP A 16 38.322 1.493 -0.031 1.00 0.00 O ATOM 230 CB ASP A 16 36.195 1.400 -2.095 1.00 0.00 C ATOM 231 CG ASP A 16 36.925 2.435 -2.929 1.00 0.00 C ATOM 232 OD1 ASP A 16 37.571 3.326 -2.337 1.00 0.00 O ATOM 233 OD2 ASP A 16 36.850 2.356 -4.173 1.00 0.00 O1- ATOM 0 H ASP A 16 35.357 -0.933 -1.685 1.00 0.00 H new ATOM 0 HA ASP A 16 37.954 0.173 -2.354 1.00 0.00 H new ATOM 0 HB2 ASP A 16 35.349 1.012 -2.662 1.00 0.00 H new ATOM 0 HB3 ASP A 16 35.789 1.877 -1.203 1.00 0.00 H new