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= -0.308 X(o=-0.31,f=-0.44) USER MOD ----------------------------------------------------------------- ATOM 41 N PRO A 3 28.475 2.511 5.040 1.00 0.00 N ATOM 42 CA PRO A 3 27.868 1.327 4.419 1.00 0.00 C ATOM 43 C PRO A 3 26.450 1.602 3.914 1.00 0.00 C ATOM 44 O PRO A 3 25.574 1.986 4.691 1.00 0.00 O ATOM 45 CB PRO A 3 27.823 0.291 5.546 1.00 0.00 C ATOM 46 CG PRO A 3 28.796 0.751 6.579 1.00 0.00 C ATOM 47 CD PRO A 3 29.000 2.230 6.389 1.00 0.00 C ATOM 0 HA PRO A 3 28.438 1.002 3.549 1.00 0.00 H new ATOM 0 HB2 PRO A 3 26.819 0.215 5.964 1.00 0.00 H new ATOM 0 HB3 PRO A 3 28.089 -0.699 5.175 1.00 0.00 H new ATOM 0 HG2 PRO A 3 28.418 0.543 7.580 1.00 0.00 H new ATOM 0 HG3 PRO A 3 29.742 0.218 6.478 1.00 0.00 H new ATOM 0 HD2 PRO A 3 28.468 2.804 7.148 1.00 0.00 H new ATOM 0 HD3 PRO A 3 30.054 2.498 6.467 1.00 0.00 H new ATOM 55 N PRO A 4 26.202 1.412 2.602 1.00 0.00 N ATOM 56 CA PRO A 4 24.885 1.646 2.007 1.00 0.00 C ATOM 57 C PRO A 4 23.929 0.466 2.209 1.00 0.00 C ATOM 58 O PRO A 4 24.358 -0.686 2.290 1.00 0.00 O ATOM 59 CB PRO A 4 25.211 1.837 0.530 1.00 0.00 C ATOM 60 CG PRO A 4 26.423 0.997 0.294 1.00 0.00 C ATOM 61 CD PRO A 4 27.226 1.020 1.573 1.00 0.00 C ATOM 0 HA PRO A 4 24.370 2.493 2.460 1.00 0.00 H new ATOM 0 HB2 PRO A 4 24.381 1.520 -0.102 1.00 0.00 H new ATOM 0 HB3 PRO A 4 25.405 2.885 0.300 1.00 0.00 H new ATOM 0 HG2 PRO A 4 26.141 -0.023 0.033 1.00 0.00 H new ATOM 0 HG3 PRO A 4 27.009 1.389 -0.537 1.00 0.00 H new ATOM 0 HD2 PRO A 4 27.667 0.047 1.791 1.00 0.00 H new ATOM 0 HD3 PRO A 4 28.045 1.738 1.524 1.00 0.00 H new ATOM 69 N SER A 5 22.631 0.770 2.298 1.00 0.00 N ATOM 70 CA SER A 5 21.600 -0.256 2.486 1.00 0.00 C ATOM 71 C SER A 5 21.562 -1.241 1.315 1.00 0.00 C ATOM 72 O SER A 5 21.663 -2.452 1.512 1.00 0.00 O ATOM 73 CB SER A 5 20.224 0.395 2.667 1.00 0.00 C ATOM 74 OG SER A 5 20.159 1.138 3.874 1.00 0.00 O ATOM 0 H SER A 5 22.268 1.722 2.243 1.00 0.00 H new ATOM 0 HA SER A 5 21.855 -0.815 3.387 1.00 0.00 H new ATOM 0 HB2 SER A 5 20.016 1.051 1.822 1.00 0.00 H new ATOM 0 HB3 SER A 5 19.453 -0.375 2.670 1.00 0.00 H new ATOM 0 HG SER A 5 19.271 1.543 3.961 1.00 0.00 H new ATOM 80 N ASP A 6 21.411 -0.708 0.097 1.00 0.00 N ATOM 81 CA ASP A 6 21.276 -1.532 -1.108 1.00 0.00 C ATOM 82 C ASP A 6 22.344 -2.628 -1.161 1.00 0.00 C ATOM 83 O ASP A 6 23.453 -2.454 -0.651 1.00 0.00 O ATOM 84 CB ASP A 6 21.365 -0.660 -2.370 1.00 0.00 C ATOM 85 CG ASP A 6 20.148 0.226 -2.570 1.00 0.00 C ATOM 86 OD1 ASP A 6 19.158 0.055 -1.828 1.00 0.00 O ATOM 87 OD2 ASP A 6 20.184 1.090 -3.470 1.00 0.00 O1- ATOM 0 H ASP A 6 21.379 0.296 -0.080 1.00 0.00 H new ATOM 0 HA ASP A 6 20.297 -2.010 -1.069 1.00 0.00 H new ATOM 0 HB2 ASP A 6 22.256 -0.035 -2.310 1.00 0.00 H new ATOM 0 HB3 ASP A 6 21.485 -1.304 -3.241 1.00 0.00 H new ATOM 105 N ALA A 8 23.776 -4.115 -3.964 1.00 0.00 N ATOM 106 CA ALA A 8 24.800 -3.889 -4.986 1.00 0.00 C ATOM 107 C ALA A 8 25.918 -2.984 -4.468 1.00 0.00 C ATOM 108 O ALA A 8 27.095 -3.348 -4.522 1.00 0.00 O ATOM 109 CB ALA A 8 24.174 -3.294 -6.241 1.00 0.00 C ATOM 0 HA ALA A 8 25.242 -4.854 -5.234 1.00 0.00 H new ATOM 0 HB1 ALA A 8 24.948 -3.132 -6.992 1.00 0.00 H new ATOM 0 HB2 ALA A 8 23.425 -3.981 -6.635 1.00 0.00 H new ATOM 0 HB3 ALA A 8 23.701 -2.343 -5.996 1.00 0.00 H new ATOM 115 N ALA A 9 25.544 -1.806 -3.964 1.00 0.00 N ATOM 116 CA ALA A 9 26.525 -0.804 -3.551 1.00 0.00 C ATOM 117 C ALA A 9 27.336 -1.280 -2.344 1.00 0.00 C ATOM 118 O ALA A 9 28.495 -0.902 -2.186 1.00 0.00 O ATOM 119 CB ALA A 9 25.843 0.521 -3.245 1.00 0.00 C ATOM 0 H ALA A 9 24.572 -1.525 -3.833 1.00 0.00 H new ATOM 0 HA ALA A 9 27.216 -0.657 -4.381 1.00 0.00 H new ATOM 0 HB1 ALA A 9 26.591 1.253 -2.940 1.00 0.00 H new ATOM 0 HB2 ALA A 9 25.327 0.879 -4.136 1.00 0.00 H new ATOM 0 HB3 ALA A 9 25.122 0.382 -2.440 1.00 0.00 H new ATOM 125 N TYR A 10 26.722 -2.118 -1.499 1.00 0.00 N ATOM 126 CA TYR A 10 27.388 -2.628 -0.300 1.00 0.00 C ATOM 127 C TYR A 10 28.648 -3.419 -0.667 1.00 0.00 C ATOM 128 O TYR A 10 29.630 -3.414 0.078 1.00 0.00 O ATOM 129 CB TYR A 10 26.425 -3.505 0.513 1.00 0.00 C ATOM 130 CG TYR A 10 27.017 -4.057 1.792 1.00 0.00 C ATOM 131 CD1 TYR A 10 27.173 -3.252 2.912 1.00 0.00 C ATOM 132 CD2 TYR A 10 27.425 -5.383 1.876 1.00 0.00 C ATOM 133 CE1 TYR A 10 27.716 -3.752 4.080 1.00 0.00 C ATOM 134 CE2 TYR A 10 27.968 -5.890 3.039 1.00 0.00 C ATOM 135 CZ TYR A 10 28.112 -5.070 4.139 1.00 0.00 C ATOM 136 OH TYR A 10 28.653 -5.573 5.300 1.00 0.00 O ATOM 0 H TYR A 10 25.768 -2.455 -1.625 1.00 0.00 H new ATOM 0 HA TYR A 10 27.688 -1.776 0.310 1.00 0.00 H new ATOM 0 HB2 TYR A 10 25.539 -2.920 0.759 1.00 0.00 H new ATOM 0 HB3 TYR A 10 26.095 -4.337 -0.110 1.00 0.00 H new ATOM 0 HD1 TYR A 10 26.865 -2.218 2.870 1.00 0.00 H new ATOM 0 HD2 TYR A 10 27.315 -6.028 1.016 1.00 0.00 H new ATOM 0 HE1 TYR A 10 27.829 -3.112 4.943 1.00 0.00 H new ATOM 0 HE2 TYR A 10 28.279 -6.923 3.088 1.00 0.00 H new ATOM 0 HH TYR A 10 28.878 -6.518 5.173 1.00 0.00 H new ATOM 146 N ALA A 11 28.616 -4.088 -1.826 1.00 0.00 N ATOM 147 CA ALA A 11 29.744 -4.892 -2.288 1.00 0.00 C ATOM 148 C ALA A 11 30.915 -4.002 -2.696 1.00 0.00 C ATOM 149 O ALA A 11 32.035 -4.181 -2.214 1.00 0.00 O ATOM 150 CB ALA A 11 29.322 -5.785 -3.448 1.00 0.00 C ATOM 0 H ALA A 11 27.817 -4.085 -2.460 1.00 0.00 H new ATOM 0 HA ALA A 11 30.071 -5.526 -1.464 1.00 0.00 H new ATOM 0 HB1 ALA A 11 30.175 -6.377 -3.780 1.00 0.00 H new ATOM 0 HB2 ALA A 11 28.522 -6.451 -3.123 1.00 0.00 H new ATOM 0 HB3 ALA A 11 28.967 -5.167 -4.272 1.00 0.00 H new ATOM 156 N GLN A 12 30.646 -3.028 -3.573 1.00 0.00 N ATOM 157 CA GLN A 12 31.679 -2.094 -4.024 1.00 0.00 C ATOM 158 C GLN A 12 32.242 -1.315 -2.836 1.00 0.00 C ATOM 159 O GLN A 12 33.440 -1.039 -2.778 1.00 0.00 O ATOM 160 CB GLN A 12 31.117 -1.127 -5.071 1.00 0.00 C ATOM 161 CG GLN A 12 32.156 -0.626 -6.064 1.00 0.00 C ATOM 162 CD GLN A 12 33.162 0.324 -5.435 1.00 0.00 C ATOM 163 OE1 GLN A 12 32.807 1.417 -4.992 1.00 0.00 O ATOM 164 NE2 GLN A 12 34.426 -0.087 -5.394 1.00 0.00 N ATOM 0 H GLN A 12 29.725 -2.868 -3.982 1.00 0.00 H new ATOM 0 HA GLN A 12 32.483 -2.669 -4.483 1.00 0.00 H new ATOM 0 HB2 GLN A 12 30.315 -1.624 -5.618 1.00 0.00 H new ATOM 0 HB3 GLN A 12 30.673 -0.272 -4.561 1.00 0.00 H new ATOM 0 HG2 GLN A 12 32.685 -1.478 -6.490 1.00 0.00 H new ATOM 0 HG3 GLN A 12 31.651 -0.120 -6.887 1.00 0.00 H new ATOM 0 HE21 GLN A 12 34.678 -1.000 -5.772 1.00 0.00 H new ATOM 0 HE22 GLN A 12 35.144 0.511 -4.984 1.00 0.00 H new ATOM 173 N TRP A 13 31.365 -0.986 -1.880 1.00 0.00 N ATOM 174 CA TRP A 13 31.766 -0.263 -0.676 1.00 0.00 C ATOM 175 C TRP A 13 32.908 -1.006 0.022 1.00 0.00 C ATOM 176 O TRP A 13 33.907 -0.399 0.406 1.00 0.00 O ATOM 177 CB TRP A 13 30.564 -0.109 0.264 1.00 0.00 C ATOM 178 CG TRP A 13 30.866 0.628 1.534 1.00 0.00 C ATOM 179 CD1 TRP A 13 30.932 1.979 1.709 1.00 0.00 C ATOM 180 CD2 TRP A 13 31.137 0.044 2.811 1.00 0.00 C ATOM 181 NE1 TRP A 13 31.228 2.270 3.020 1.00 0.00 N ATOM 182 CE2 TRP A 13 31.359 1.097 3.715 1.00 0.00 C ATOM 183 CE3 TRP A 13 31.211 -1.269 3.272 1.00 0.00 C ATOM 184 CZ2 TRP A 13 31.653 0.875 5.058 1.00 0.00 C ATOM 185 CZ3 TRP A 13 31.503 -1.492 4.604 1.00 0.00 C ATOM 186 CH2 TRP A 13 31.721 -0.425 5.484 1.00 0.00 C ATOM 0 H TRP A 13 30.371 -1.212 -1.921 1.00 0.00 H new ATOM 0 HA TRP A 13 32.119 0.731 -0.952 1.00 0.00 H new ATOM 0 HB2 TRP A 13 29.768 0.414 -0.266 1.00 0.00 H new ATOM 0 HB3 TRP A 13 30.183 -1.099 0.514 1.00 0.00 H new ATOM 0 HD1 TRP A 13 30.775 2.713 0.932 1.00 0.00 H new ATOM 0 HE1 TRP A 13 31.333 3.206 3.411 1.00 0.00 H new ATOM 0 HE3 TRP A 13 31.043 -2.098 2.600 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 31.821 1.697 5.738 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 31.564 -2.505 4.972 1.00 0.00 H new ATOM 0 HH2 TRP A 13 31.947 -0.631 6.520 1.00 0.00 H new ATOM 197 N LEU A 14 32.759 -2.329 0.153 1.00 0.00 N ATOM 198 CA LEU A 14 33.785 -3.169 0.773 1.00 0.00 C ATOM 199 C LEU A 14 35.074 -3.135 -0.050 1.00 0.00 C ATOM 200 O LEU A 14 36.171 -3.022 0.499 1.00 0.00 O ATOM 201 CB LEU A 14 33.301 -4.619 0.886 1.00 0.00 C ATOM 202 CG LEU A 14 32.157 -4.867 1.872 1.00 0.00 C ATOM 203 CD1 LEU A 14 31.620 -6.279 1.706 1.00 0.00 C ATOM 204 CD2 LEU A 14 32.624 -4.643 3.303 1.00 0.00 C ATOM 0 H LEU A 14 31.935 -2.840 -0.164 1.00 0.00 H new ATOM 0 HA LEU A 14 33.981 -2.776 1.771 1.00 0.00 H new ATOM 0 HB2 LEU A 14 32.983 -4.953 -0.101 1.00 0.00 H new ATOM 0 HB3 LEU A 14 34.147 -5.242 1.176 1.00 0.00 H new ATOM 0 HG LEU A 14 31.356 -4.159 1.659 1.00 0.00 H new ATOM 0 HD11 LEU A 14 30.807 -6.444 2.412 1.00 0.00 H new ATOM 0 HD12 LEU A 14 31.250 -6.410 0.689 1.00 0.00 H new ATOM 0 HD13 LEU A 14 32.418 -6.997 1.897 1.00 0.00 H new ATOM 0 HD21 LEU A 14 31.796 -4.824 3.988 1.00 0.00 H new ATOM 0 HD22 LEU A 14 33.440 -5.328 3.531 1.00 0.00 H new ATOM 0 HD23 LEU A 14 32.970 -3.616 3.416 1.00 0.00 H new ATOM 216 N ALA A 15 34.922 -3.243 -1.373 1.00 0.00 N ATOM 217 CA ALA A 15 36.057 -3.234 -2.297 1.00 0.00 C ATOM 218 C ALA A 15 36.862 -1.935 -2.205 1.00 0.00 C ATOM 219 O ALA A 15 38.073 -1.935 -2.430 1.00 0.00 O ATOM 220 CB ALA A 15 35.572 -3.454 -3.725 1.00 0.00 C ATOM 0 H ALA A 15 34.015 -3.338 -1.830 1.00 0.00 H new ATOM 0 HA ALA A 15 36.721 -4.050 -2.010 1.00 0.00 H new ATOM 0 HB1 ALA A 15 36.424 -3.445 -4.404 1.00 0.00 H new ATOM 0 HB2 ALA A 15 35.064 -4.416 -3.793 1.00 0.00 H new ATOM 0 HB3 ALA A 15 34.880 -2.658 -4.001 1.00 0.00 H new ATOM 226 N ASP A 16 36.186 -0.833 -1.875 1.00 0.00 N ATOM 227 CA ASP A 16 36.845 0.469 -1.757 1.00 0.00 C ATOM 228 C ASP A 16 37.432 0.696 -0.355 1.00 0.00 C ATOM 229 O ASP A 16 37.870 1.803 -0.037 1.00 0.00 O ATOM 230 CB ASP A 16 35.858 1.593 -2.097 1.00 0.00 C ATOM 231 CG ASP A 16 36.401 2.540 -3.150 1.00 0.00 C ATOM 232 OD1 ASP A 16 37.273 3.370 -2.810 1.00 0.00 O ATOM 233 OD2 ASP A 16 35.955 2.453 -4.313 1.00 0.00 O1- ATOM 0 H ASP A 16 35.184 -0.816 -1.685 1.00 0.00 H new ATOM 0 HA ASP A 16 37.672 0.479 -2.466 1.00 0.00 H new ATOM 0 HB2 ASP A 16 34.924 1.158 -2.451 1.00 0.00 H new ATOM 0 HB3 ASP A 16 35.625 2.155 -1.192 1.00 0.00 H new