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= -0.318 X(o=-0.32,f=-0.32) USER MOD ----------------------------------------------------------------- ATOM 41 N PRO A 3 28.370 2.810 4.909 1.00 0.00 N ATOM 42 CA PRO A 3 27.819 1.578 4.335 1.00 0.00 C ATOM 43 C PRO A 3 26.399 1.770 3.794 1.00 0.00 C ATOM 44 O PRO A 3 25.487 2.128 4.543 1.00 0.00 O ATOM 45 CB PRO A 3 27.799 0.600 5.512 1.00 0.00 C ATOM 46 CG PRO A 3 28.797 1.112 6.495 1.00 0.00 C ATOM 47 CD PRO A 3 29.013 2.577 6.215 1.00 0.00 C ATOM 0 HA PRO A 3 28.412 1.235 3.487 1.00 0.00 H new ATOM 0 HB2 PRO A 3 26.806 0.547 5.957 1.00 0.00 H new ATOM 0 HB3 PRO A 3 28.056 -0.408 5.185 1.00 0.00 H new ATOM 0 HG2 PRO A 3 28.438 0.967 7.514 1.00 0.00 H new ATOM 0 HG3 PRO A 3 29.735 0.564 6.407 1.00 0.00 H new ATOM 0 HD2 PRO A 3 28.567 3.198 6.992 1.00 0.00 H new ATOM 0 HD3 PRO A 3 30.075 2.821 6.182 1.00 0.00 H new ATOM 55 N PRO A 4 26.192 1.542 2.482 1.00 0.00 N ATOM 56 CA PRO A 4 24.879 1.699 1.851 1.00 0.00 C ATOM 57 C PRO A 4 23.966 0.492 2.083 1.00 0.00 C ATOM 58 O PRO A 4 24.421 -0.654 2.072 1.00 0.00 O ATOM 59 CB PRO A 4 25.232 1.845 0.374 1.00 0.00 C ATOM 60 CG PRO A 4 26.497 1.071 0.207 1.00 0.00 C ATOM 61 CD PRO A 4 27.241 1.169 1.516 1.00 0.00 C ATOM 0 HA PRO A 4 24.319 2.541 2.258 1.00 0.00 H new ATOM 0 HB2 PRO A 4 24.440 1.451 -0.263 1.00 0.00 H new ATOM 0 HB3 PRO A 4 25.369 2.891 0.102 1.00 0.00 H new ATOM 0 HG2 PRO A 4 26.285 0.031 -0.041 1.00 0.00 H new ATOM 0 HG3 PRO A 4 27.094 1.477 -0.609 1.00 0.00 H new ATOM 0 HD2 PRO A 4 27.713 0.223 1.781 1.00 0.00 H new ATOM 0 HD3 PRO A 4 28.032 1.918 1.473 1.00 0.00 H new ATOM 69 N SER A 5 22.676 0.765 2.299 1.00 0.00 N ATOM 70 CA SER A 5 21.681 -0.288 2.542 1.00 0.00 C ATOM 71 C SER A 5 21.645 -1.314 1.406 1.00 0.00 C ATOM 72 O SER A 5 21.800 -2.512 1.644 1.00 0.00 O ATOM 73 CB SER A 5 20.290 0.328 2.732 1.00 0.00 C ATOM 74 OG SER A 5 20.231 1.110 3.913 1.00 0.00 O ATOM 0 H SER A 5 22.293 1.710 2.311 1.00 0.00 H new ATOM 0 HA SER A 5 21.976 -0.809 3.453 1.00 0.00 H new ATOM 0 HB2 SER A 5 20.043 0.948 1.870 1.00 0.00 H new ATOM 0 HB3 SER A 5 19.542 -0.464 2.780 1.00 0.00 H new ATOM 0 HG SER A 5 19.333 1.492 4.008 1.00 0.00 H new ATOM 80 N ASP A 6 21.436 -0.834 0.176 1.00 0.00 N ATOM 81 CA ASP A 6 21.297 -1.711 -0.993 1.00 0.00 C ATOM 82 C ASP A 6 22.407 -2.765 -1.036 1.00 0.00 C ATOM 83 O ASP A 6 23.522 -2.525 -0.573 1.00 0.00 O ATOM 84 CB ASP A 6 21.311 -0.889 -2.290 1.00 0.00 C ATOM 85 CG ASP A 6 20.051 -0.062 -2.481 1.00 0.00 C ATOM 86 OD1 ASP A 6 19.094 -0.247 -1.702 1.00 0.00 O ATOM 87 OD2 ASP A 6 20.022 0.769 -3.411 1.00 0.00 O1- ATOM 0 H ASP A 6 21.359 0.161 -0.037 1.00 0.00 H new ATOM 0 HA ASP A 6 20.340 -2.224 -0.905 1.00 0.00 H new ATOM 0 HB2 ASP A 6 22.177 -0.227 -2.285 1.00 0.00 H new ATOM 0 HB3 ASP A 6 21.430 -1.562 -3.139 1.00 0.00 H new ATOM 105 N ALA A 8 23.893 -4.315 -3.740 1.00 0.00 N ATOM 106 CA ALA A 8 24.906 -4.142 -4.783 1.00 0.00 C ATOM 107 C ALA A 8 26.040 -3.227 -4.325 1.00 0.00 C ATOM 108 O ALA A 8 27.210 -3.620 -4.347 1.00 0.00 O ATOM 109 CB ALA A 8 24.269 -3.600 -6.055 1.00 0.00 C ATOM 0 HA ALA A 8 25.337 -5.122 -4.990 1.00 0.00 H new ATOM 0 HB1 ALA A 8 25.034 -3.477 -6.821 1.00 0.00 H new ATOM 0 HB2 ALA A 8 23.511 -4.299 -6.409 1.00 0.00 H new ATOM 0 HB3 ALA A 8 23.805 -2.636 -5.847 1.00 0.00 H new ATOM 115 N ALA A 9 25.693 -2.005 -3.911 1.00 0.00 N ATOM 116 CA ALA A 9 26.697 -1.001 -3.561 1.00 0.00 C ATOM 117 C ALA A 9 27.480 -1.401 -2.308 1.00 0.00 C ATOM 118 O ALA A 9 28.650 -1.044 -2.170 1.00 0.00 O ATOM 119 CB ALA A 9 26.049 0.364 -3.377 1.00 0.00 C ATOM 0 H ALA A 9 24.728 -1.690 -3.811 1.00 0.00 H new ATOM 0 HA ALA A 9 27.406 -0.941 -4.387 1.00 0.00 H new ATOM 0 HB1 ALA A 9 26.813 1.097 -3.117 1.00 0.00 H new ATOM 0 HB2 ALA A 9 25.560 0.663 -4.304 1.00 0.00 H new ATOM 0 HB3 ALA A 9 25.310 0.311 -2.578 1.00 0.00 H new ATOM 125 N TYR A 10 26.837 -2.150 -1.404 1.00 0.00 N ATOM 126 CA TYR A 10 27.482 -2.584 -0.162 1.00 0.00 C ATOM 127 C TYR A 10 28.739 -3.414 -0.461 1.00 0.00 C ATOM 128 O TYR A 10 29.716 -3.362 0.289 1.00 0.00 O ATOM 129 CB TYR A 10 26.500 -3.393 0.697 1.00 0.00 C ATOM 130 CG TYR A 10 27.069 -3.867 2.018 1.00 0.00 C ATOM 131 CD1 TYR A 10 27.216 -2.991 3.088 1.00 0.00 C ATOM 132 CD2 TYR A 10 27.468 -5.186 2.191 1.00 0.00 C ATOM 133 CE1 TYR A 10 27.743 -3.419 4.292 1.00 0.00 C ATOM 134 CE2 TYR A 10 27.996 -5.620 3.392 1.00 0.00 C ATOM 135 CZ TYR A 10 28.131 -4.733 4.438 1.00 0.00 C ATOM 136 OH TYR A 10 28.655 -5.164 5.636 1.00 0.00 O ATOM 0 H TYR A 10 25.873 -2.467 -1.510 1.00 0.00 H new ATOM 0 HA TYR A 10 27.783 -1.696 0.394 1.00 0.00 H new ATOM 0 HB2 TYR A 10 25.619 -2.782 0.893 1.00 0.00 H new ATOM 0 HB3 TYR A 10 26.166 -4.260 0.127 1.00 0.00 H new ATOM 0 HD1 TYR A 10 26.914 -1.960 2.976 1.00 0.00 H new ATOM 0 HD2 TYR A 10 27.364 -5.884 1.373 1.00 0.00 H new ATOM 0 HE1 TYR A 10 27.850 -2.727 5.114 1.00 0.00 H new ATOM 0 HE2 TYR A 10 28.301 -6.649 3.510 1.00 0.00 H new ATOM 0 HH TYR A 10 28.877 -6.117 5.572 1.00 0.00 H new ATOM 146 N ALA A 11 28.711 -4.166 -1.568 1.00 0.00 N ATOM 147 CA ALA A 11 29.842 -5.000 -1.969 1.00 0.00 C ATOM 148 C ALA A 11 31.020 -4.136 -2.416 1.00 0.00 C ATOM 149 O ALA A 11 32.131 -4.279 -1.902 1.00 0.00 O ATOM 150 CB ALA A 11 29.433 -5.958 -3.079 1.00 0.00 C ATOM 0 H ALA A 11 27.913 -4.211 -2.201 1.00 0.00 H new ATOM 0 HA ALA A 11 30.156 -5.586 -1.105 1.00 0.00 H new ATOM 0 HB1 ALA A 11 30.288 -6.571 -3.364 1.00 0.00 H new ATOM 0 HB2 ALA A 11 28.627 -6.602 -2.726 1.00 0.00 H new ATOM 0 HB3 ALA A 11 29.090 -5.389 -3.943 1.00 0.00 H new ATOM 156 N GLN A 12 30.765 -3.229 -3.365 1.00 0.00 N ATOM 157 CA GLN A 12 31.803 -2.327 -3.866 1.00 0.00 C ATOM 158 C GLN A 12 32.361 -1.475 -2.728 1.00 0.00 C ATOM 159 O GLN A 12 33.558 -1.182 -2.690 1.00 0.00 O ATOM 160 CB GLN A 12 31.250 -1.430 -4.977 1.00 0.00 C ATOM 161 CG GLN A 12 32.304 -0.966 -5.971 1.00 0.00 C ATOM 162 CD GLN A 12 32.965 -2.117 -6.710 1.00 0.00 C ATOM 163 OE1 GLN A 12 32.291 -2.930 -7.344 1.00 0.00 O ATOM 164 NE2 GLN A 12 34.290 -2.192 -6.632 1.00 0.00 N ATOM 0 H GLN A 12 29.851 -3.102 -3.799 1.00 0.00 H new ATOM 0 HA GLN A 12 32.610 -2.931 -4.280 1.00 0.00 H new ATOM 0 HB2 GLN A 12 30.470 -1.971 -5.514 1.00 0.00 H new ATOM 0 HB3 GLN A 12 30.779 -0.556 -4.526 1.00 0.00 H new ATOM 0 HG2 GLN A 12 31.843 -0.293 -6.694 1.00 0.00 H new ATOM 0 HG3 GLN A 12 33.067 -0.393 -5.444 1.00 0.00 H new ATOM 0 HE21 GLN A 12 34.809 -1.497 -6.096 1.00 0.00 H new ATOM 0 HE22 GLN A 12 34.787 -2.944 -7.109 1.00 0.00 H new ATOM 173 N TRP A 13 31.483 -1.100 -1.790 1.00 0.00 N ATOM 174 CA TRP A 13 31.878 -0.306 -0.630 1.00 0.00 C ATOM 175 C TRP A 13 33.015 -1.005 0.116 1.00 0.00 C ATOM 176 O TRP A 13 34.017 -0.380 0.461 1.00 0.00 O ATOM 177 CB TRP A 13 30.673 -0.097 0.294 1.00 0.00 C ATOM 178 CG TRP A 13 30.978 0.686 1.535 1.00 0.00 C ATOM 179 CD1 TRP A 13 31.092 2.042 1.648 1.00 0.00 C ATOM 180 CD2 TRP A 13 31.204 0.155 2.844 1.00 0.00 C ATOM 181 NE1 TRP A 13 31.376 2.383 2.949 1.00 0.00 N ATOM 182 CE2 TRP A 13 31.449 1.241 3.701 1.00 0.00 C ATOM 183 CE3 TRP A 13 31.221 -1.137 3.369 1.00 0.00 C ATOM 184 CZ2 TRP A 13 31.710 1.073 5.059 1.00 0.00 C ATOM 185 CZ3 TRP A 13 31.480 -1.305 4.716 1.00 0.00 C ATOM 186 CH2 TRP A 13 31.721 -0.205 5.548 1.00 0.00 C ATOM 0 H TRP A 13 30.491 -1.337 -1.816 1.00 0.00 H new ATOM 0 HA TRP A 13 32.231 0.669 -0.964 1.00 0.00 H new ATOM 0 HB2 TRP A 13 29.888 0.416 -0.262 1.00 0.00 H new ATOM 0 HB3 TRP A 13 30.276 -1.071 0.581 1.00 0.00 H new ATOM 0 HD1 TRP A 13 30.976 2.743 0.835 1.00 0.00 H new ATOM 0 HE1 TRP A 13 31.510 3.332 3.297 1.00 0.00 H new ATOM 0 HE3 TRP A 13 31.035 -1.991 2.734 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 31.897 1.920 5.702 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 31.497 -2.301 5.134 1.00 0.00 H new ATOM 0 HH2 TRP A 13 31.920 -0.368 6.597 1.00 0.00 H new ATOM 197 N LEU A 14 32.858 -2.317 0.333 1.00 0.00 N ATOM 198 CA LEU A 14 33.877 -3.122 1.009 1.00 0.00 C ATOM 199 C LEU A 14 35.175 -3.133 0.200 1.00 0.00 C ATOM 200 O LEU A 14 36.267 -3.024 0.759 1.00 0.00 O ATOM 201 CB LEU A 14 33.392 -4.564 1.193 1.00 0.00 C ATOM 202 CG LEU A 14 32.243 -4.763 2.183 1.00 0.00 C ATOM 203 CD1 LEU A 14 31.714 -6.185 2.093 1.00 0.00 C ATOM 204 CD2 LEU A 14 32.700 -4.453 3.604 1.00 0.00 C ATOM 0 H LEU A 14 32.032 -2.843 0.048 1.00 0.00 H new ATOM 0 HA LEU A 14 34.061 -2.675 1.986 1.00 0.00 H new ATOM 0 HB2 LEU A 14 33.079 -4.948 0.222 1.00 0.00 H new ATOM 0 HB3 LEU A 14 34.236 -5.172 1.519 1.00 0.00 H new ATOM 0 HG LEU A 14 31.439 -4.074 1.925 1.00 0.00 H new ATOM 0 HD11 LEU A 14 30.897 -6.315 2.802 1.00 0.00 H new ATOM 0 HD12 LEU A 14 31.352 -6.375 1.083 1.00 0.00 H new ATOM 0 HD13 LEU A 14 32.514 -6.886 2.329 1.00 0.00 H new ATOM 0 HD21 LEU A 14 31.869 -4.600 4.294 1.00 0.00 H new ATOM 0 HD22 LEU A 14 33.520 -5.118 3.876 1.00 0.00 H new ATOM 0 HD23 LEU A 14 33.039 -3.418 3.660 1.00 0.00 H new ATOM 216 N ALA A 15 35.036 -3.269 -1.123 1.00 0.00 N ATOM 217 CA ALA A 15 36.181 -3.304 -2.033 1.00 0.00 C ATOM 218 C ALA A 15 37.038 -2.039 -1.928 1.00 0.00 C ATOM 219 O ALA A 15 38.255 -2.094 -2.120 1.00 0.00 O ATOM 220 CB ALA A 15 35.703 -3.499 -3.467 1.00 0.00 C ATOM 0 H ALA A 15 34.133 -3.357 -1.589 1.00 0.00 H new ATOM 0 HA ALA A 15 36.808 -4.147 -1.741 1.00 0.00 H new ATOM 0 HB1 ALA A 15 36.563 -3.524 -4.137 1.00 0.00 H new ATOM 0 HB2 ALA A 15 35.156 -4.439 -3.544 1.00 0.00 H new ATOM 0 HB3 ALA A 15 35.048 -2.674 -3.748 1.00 0.00 H new ATOM 226 N ASP A 16 36.403 -0.904 -1.626 1.00 0.00 N ATOM 227 CA ASP A 16 37.115 0.368 -1.500 1.00 0.00 C ATOM 228 C ASP A 16 37.605 0.612 -0.063 1.00 0.00 C ATOM 229 O ASP A 16 37.922 1.746 0.302 1.00 0.00 O ATOM 230 CB ASP A 16 36.210 1.521 -1.947 1.00 0.00 C ATOM 231 CG ASP A 16 36.937 2.525 -2.822 1.00 0.00 C ATOM 232 OD1 ASP A 16 37.668 3.375 -2.272 1.00 0.00 O ATOM 233 OD2 ASP A 16 36.774 2.460 -4.059 1.00 0.00 O1- ATOM 0 H ASP A 16 35.398 -0.841 -1.464 1.00 0.00 H new ATOM 0 HA ASP A 16 37.993 0.320 -2.144 1.00 0.00 H new ATOM 0 HB2 ASP A 16 35.357 1.118 -2.493 1.00 0.00 H new ATOM 0 HB3 ASP A 16 35.814 2.030 -1.068 1.00 0.00 H new