USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 111 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 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.080 -2.487 -4.288 1.00 0.00 N ATOM 2 CA GLY A 1 -11.168 -1.990 -5.690 1.00 0.00 C ATOM 3 C GLY A 1 -9.805 -1.823 -6.332 1.00 0.00 C ATOM 4 O GLY A 1 -8.952 -2.705 -6.231 1.00 0.00 O ATOM 0 H1 GLY A 1 -12.037 -2.584 -3.893 1.00 0.00 H new ATOM 0 H2 GLY A 1 -10.605 -3.412 -4.277 1.00 0.00 H new ATOM 0 H3 GLY A 1 -10.536 -1.812 -3.714 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -11.762 -2.686 -6.282 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -11.691 -1.034 -5.701 1.00 0.00 H new ATOM 10 N ALA A 2 -9.600 -0.690 -6.995 1.00 0.00 N ATOM 11 CA ALA A 2 -8.331 -0.410 -7.656 1.00 0.00 C ATOM 12 C ALA A 2 -7.827 0.986 -7.308 1.00 0.00 C ATOM 13 O ALA A 2 -7.176 1.642 -8.120 1.00 0.00 O ATOM 14 CB ALA A 2 -8.479 -0.559 -9.163 1.00 0.00 C ATOM 0 H ALA A 2 -10.296 0.049 -7.089 1.00 0.00 H new ATOM 0 HA ALA A 2 -7.596 -1.132 -7.300 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -7.525 -0.347 -9.645 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -8.787 -1.578 -9.399 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -9.232 0.141 -9.526 1.00 0.00 H new ATOM 20 N ALA A 3 -8.136 1.434 -6.096 1.00 0.00 N ATOM 21 CA ALA A 3 -7.716 2.753 -5.638 1.00 0.00 C ATOM 22 C ALA A 3 -7.271 2.716 -4.180 1.00 0.00 C ATOM 23 O ALA A 3 -6.240 3.286 -3.821 1.00 0.00 O ATOM 24 CB ALA A 3 -8.844 3.758 -5.822 1.00 0.00 C ATOM 0 H ALA A 3 -8.676 0.903 -5.413 1.00 0.00 H new ATOM 0 HA ALA A 3 -6.863 3.064 -6.241 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -8.517 4.739 -5.476 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -9.111 3.816 -6.877 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -9.712 3.440 -5.245 1.00 0.00 H new ATOM 30 N ILE A 4 -8.056 2.044 -3.344 1.00 0.00 N ATOM 31 CA ILE A 4 -7.743 1.934 -1.924 1.00 0.00 C ATOM 32 C ILE A 4 -7.481 0.485 -1.532 1.00 0.00 C ATOM 33 O ILE A 4 -6.688 0.206 -0.634 1.00 0.00 O ATOM 34 CB ILE A 4 -8.883 2.499 -1.051 1.00 0.00 C ATOM 35 CG1 ILE A 4 -8.524 2.396 0.432 1.00 0.00 C ATOM 36 CG2 ILE A 4 -10.183 1.763 -1.337 1.00 0.00 C ATOM 37 CD1 ILE A 4 -7.256 3.135 0.798 1.00 0.00 C ATOM 0 H ILE A 4 -8.913 1.568 -3.625 1.00 0.00 H new ATOM 0 HA ILE A 4 -6.842 2.522 -1.750 1.00 0.00 H new ATOM 0 HB ILE A 4 -9.019 3.552 -1.299 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -9.349 2.790 1.026 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -8.413 1.345 0.699 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -10.978 2.173 -0.714 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -10.447 1.885 -2.388 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -10.058 0.703 -1.115 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -7.062 3.019 1.864 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -6.420 2.726 0.231 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -7.371 4.193 0.563 1.00 0.00 H new ATOM 49 N GLY A 5 -8.150 -0.428 -2.220 1.00 0.00 N ATOM 50 CA GLY A 5 -7.978 -1.840 -1.941 1.00 0.00 C ATOM 51 C GLY A 5 -6.659 -2.377 -2.461 1.00 0.00 C ATOM 52 O GLY A 5 -6.260 -3.493 -2.127 1.00 0.00 O ATOM 0 H GLY A 5 -8.810 -0.217 -2.968 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -8.035 -2.004 -0.865 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -8.798 -2.399 -2.392 1.00 0.00 H new ATOM 56 N LEU A 6 -5.977 -1.579 -3.281 1.00 0.00 N ATOM 57 CA LEU A 6 -4.694 -1.985 -3.847 1.00 0.00 C ATOM 58 C LEU A 6 -3.575 -1.064 -3.371 1.00 0.00 C ATOM 59 O LEU A 6 -2.651 -0.753 -4.123 1.00 0.00 O ATOM 60 CB LEU A 6 -4.761 -1.976 -5.376 1.00 0.00 C ATOM 61 CG LEU A 6 -5.803 -2.914 -5.985 1.00 0.00 C ATOM 62 CD1 LEU A 6 -5.781 -2.823 -7.503 1.00 0.00 C ATOM 63 CD2 LEU A 6 -5.559 -4.346 -5.532 1.00 0.00 C ATOM 0 H LEU A 6 -6.291 -0.651 -3.567 1.00 0.00 H new ATOM 0 HA LEU A 6 -4.478 -2.997 -3.506 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -4.971 -0.960 -5.709 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -3.780 -2.244 -5.769 1.00 0.00 H new ATOM 0 HG LEU A 6 -6.789 -2.606 -5.637 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -6.529 -3.498 -7.919 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -6.004 -1.801 -7.809 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -4.794 -3.105 -7.870 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -6.310 -5.001 -5.975 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -4.566 -4.664 -5.851 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -5.626 -4.400 -4.445 1.00 0.00 H new ATOM 75 N ALA A 7 -3.665 -0.632 -2.118 1.00 0.00 N ATOM 76 CA ALA A 7 -2.659 0.254 -1.541 1.00 0.00 C ATOM 77 C ALA A 7 -1.957 -0.406 -0.362 1.00 0.00 C ATOM 78 O ALA A 7 -1.632 0.250 0.628 1.00 0.00 O ATOM 79 CB ALA A 7 -3.296 1.563 -1.109 1.00 0.00 C ATOM 0 H ALA A 7 -4.423 -0.880 -1.482 1.00 0.00 H new ATOM 0 HA ALA A 7 -1.911 0.460 -2.307 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -2.534 2.214 -0.680 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -3.746 2.051 -1.973 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -4.065 1.364 -0.363 1.00 0.00 H new ATOM 85 N TRP A 8 -1.720 -1.706 -0.479 1.00 0.00 N ATOM 86 CA TRP A 8 -1.050 -2.459 0.572 1.00 0.00 C ATOM 87 C TRP A 8 0.348 -2.866 0.128 1.00 0.00 C ATOM 88 O TRP A 8 1.291 -2.876 0.919 1.00 0.00 O ATOM 89 CB TRP A 8 -1.841 -3.720 0.914 1.00 0.00 C ATOM 90 CG TRP A 8 -2.020 -4.623 -0.266 1.00 0.00 C ATOM 91 CD1 TRP A 8 -2.910 -4.474 -1.290 1.00 0.00 C ATOM 92 CD2 TRP A 8 -1.238 -5.778 -0.579 1.00 0.00 C ATOM 93 NE1 TRP A 8 -2.758 -5.493 -2.199 1.00 0.00 N ATOM 94 CE2 TRP A 8 -1.731 -6.302 -1.789 1.00 0.00 C ATOM 95 CE3 TRP A 8 -0.174 -6.427 0.053 1.00 0.00 C ATOM 96 CZ2 TRP A 8 -1.195 -7.443 -2.379 1.00 0.00 C ATOM 97 CZ3 TRP A 8 0.361 -7.557 -0.535 1.00 0.00 C ATOM 98 CH2 TRP A 8 -0.150 -8.055 -1.740 1.00 0.00 C ATOM 0 H TRP A 8 -1.983 -2.262 -1.293 1.00 0.00 H new ATOM 0 HA TRP A 8 -0.984 -1.818 1.451 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -1.328 -4.263 1.708 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -2.819 -3.437 1.302 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -3.629 -3.672 -1.374 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -3.318 -5.626 -3.041 1.00 0.00 H new ATOM 0 HE3 TRP A 8 0.223 -6.052 0.985 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -1.589 -7.831 -3.307 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 1.186 -8.064 -0.058 1.00 0.00 H new ATOM 0 HH2 TRP A 8 0.290 -8.941 -2.175 1.00 0.00 H new ATOM 109 N ILE A 9 0.463 -3.220 -1.148 1.00 0.00 N ATOM 110 CA ILE A 9 1.735 -3.650 -1.711 1.00 0.00 C ATOM 111 C ILE A 9 2.844 -2.617 -1.506 1.00 0.00 C ATOM 112 O ILE A 9 3.966 -2.991 -1.163 1.00 0.00 O ATOM 113 CB ILE A 9 1.604 -4.029 -3.208 1.00 0.00 C ATOM 114 CG1 ILE A 9 2.970 -4.413 -3.795 1.00 0.00 C ATOM 115 CG2 ILE A 9 0.956 -2.910 -4.010 1.00 0.00 C ATOM 116 CD1 ILE A 9 3.930 -3.255 -3.994 1.00 0.00 C ATOM 0 H ILE A 9 -0.312 -3.217 -1.812 1.00 0.00 H new ATOM 0 HA ILE A 9 2.023 -4.546 -1.161 1.00 0.00 H new ATOM 0 HB ILE A 9 0.951 -4.899 -3.275 1.00 0.00 H new ATOM 0 HG12 ILE A 9 3.439 -5.145 -3.137 1.00 0.00 H new ATOM 0 HG13 ILE A 9 2.811 -4.903 -4.756 1.00 0.00 H new ATOM 0 HG21 ILE A 9 0.879 -3.209 -5.055 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -0.040 -2.710 -3.616 1.00 0.00 H new ATOM 0 HG23 ILE A 9 1.564 -2.009 -3.934 1.00 0.00 H new ATOM 0 HD11 ILE A 9 4.866 -3.626 -4.412 1.00 0.00 H new ATOM 0 HD12 ILE A 9 3.489 -2.530 -4.678 1.00 0.00 H new ATOM 0 HD13 ILE A 9 4.126 -2.776 -3.035 1.00 0.00 H new ATOM 128 N PRO A 10 2.574 -1.307 -1.696 1.00 0.00 N ATOM 129 CA PRO A 10 3.584 -0.264 -1.508 1.00 0.00 C ATOM 130 C PRO A 10 4.431 -0.516 -0.263 1.00 0.00 C ATOM 131 O PRO A 10 5.597 -0.130 -0.198 1.00 0.00 O ATOM 132 CB PRO A 10 2.759 1.026 -1.353 1.00 0.00 C ATOM 133 CG PRO A 10 1.323 0.601 -1.388 1.00 0.00 C ATOM 134 CD PRO A 10 1.292 -0.723 -2.095 1.00 0.00 C ATOM 0 HA PRO A 10 4.290 -0.223 -2.337 1.00 0.00 H new ATOM 0 HB2 PRO A 10 2.995 1.530 -0.416 1.00 0.00 H new ATOM 0 HB3 PRO A 10 2.978 1.729 -2.157 1.00 0.00 H new ATOM 0 HG2 PRO A 10 0.919 0.513 -0.379 1.00 0.00 H new ATOM 0 HG3 PRO A 10 0.713 1.336 -1.913 1.00 0.00 H new ATOM 0 HD2 PRO A 10 0.448 -1.336 -1.779 1.00 0.00 H new ATOM 0 HD3 PRO A 10 1.214 -0.607 -3.176 1.00 0.00 H new ATOM 142 N TYR A 11 3.831 -1.188 0.715 1.00 0.00 N ATOM 143 CA TYR A 11 4.511 -1.523 1.957 1.00 0.00 C ATOM 144 C TYR A 11 5.796 -2.300 1.682 1.00 0.00 C ATOM 145 O TYR A 11 6.813 -2.092 2.342 1.00 0.00 O ATOM 146 CB TYR A 11 3.586 -2.361 2.842 1.00 0.00 C ATOM 147 CG TYR A 11 2.320 -1.647 3.276 1.00 0.00 C ATOM 148 CD1 TYR A 11 2.058 -0.335 2.893 1.00 0.00 C ATOM 149 CD2 TYR A 11 1.382 -2.293 4.073 1.00 0.00 C ATOM 150 CE1 TYR A 11 0.903 0.310 3.292 1.00 0.00 C ATOM 151 CE2 TYR A 11 0.225 -1.654 4.477 1.00 0.00 C ATOM 152 CZ TYR A 11 -0.010 -0.354 4.084 1.00 0.00 C ATOM 153 OH TYR A 11 -1.161 0.284 4.484 1.00 0.00 O ATOM 0 H TYR A 11 2.865 -1.513 0.668 1.00 0.00 H new ATOM 0 HA TYR A 11 4.769 -0.595 2.468 1.00 0.00 H new ATOM 0 HB2 TYR A 11 3.311 -3.268 2.303 1.00 0.00 H new ATOM 0 HB3 TYR A 11 4.136 -2.672 3.730 1.00 0.00 H new ATOM 0 HD1 TYR A 11 2.770 0.189 2.273 1.00 0.00 H new ATOM 0 HD2 TYR A 11 1.561 -3.312 4.382 1.00 0.00 H new ATOM 0 HE1 TYR A 11 0.716 1.329 2.985 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -0.492 -2.171 5.098 1.00 0.00 H new ATOM 0 HH TYR A 11 -1.697 -0.323 5.036 1.00 0.00 H new ATOM 163 N PHE A 12 5.737 -3.199 0.705 1.00 0.00 N ATOM 164 CA PHE A 12 6.893 -4.011 0.344 1.00 0.00 C ATOM 165 C PHE A 12 7.874 -3.222 -0.518 1.00 0.00 C ATOM 166 O PHE A 12 9.085 -3.421 -0.438 1.00 0.00 O ATOM 167 CB PHE A 12 6.452 -5.279 -0.393 1.00 0.00 C ATOM 168 CG PHE A 12 5.628 -6.219 0.447 1.00 0.00 C ATOM 169 CD1 PHE A 12 4.407 -5.822 0.971 1.00 0.00 C ATOM 170 CD2 PHE A 12 6.083 -7.501 0.713 1.00 0.00 C ATOM 171 CE1 PHE A 12 3.655 -6.688 1.742 1.00 0.00 C ATOM 172 CE2 PHE A 12 5.334 -8.370 1.484 1.00 0.00 C ATOM 173 CZ PHE A 12 4.119 -7.963 1.999 1.00 0.00 C ATOM 0 H PHE A 12 4.902 -3.383 0.150 1.00 0.00 H new ATOM 0 HA PHE A 12 7.399 -4.295 1.267 1.00 0.00 H new ATOM 0 HB2 PHE A 12 5.875 -4.994 -1.273 1.00 0.00 H new ATOM 0 HB3 PHE A 12 7.337 -5.807 -0.749 1.00 0.00 H new ATOM 0 HD1 PHE A 12 4.040 -4.826 0.774 1.00 0.00 H new ATOM 0 HD2 PHE A 12 7.033 -7.824 0.314 1.00 0.00 H new ATOM 0 HE1 PHE A 12 2.705 -6.368 2.143 1.00 0.00 H new ATOM 0 HE2 PHE A 12 5.699 -9.367 1.684 1.00 0.00 H new ATOM 0 HZ PHE A 12 3.533 -8.641 2.602 1.00 0.00 H new ATOM 183 N GLY A 13 7.344 -2.325 -1.344 1.00 0.00 N ATOM 184 CA GLY A 13 8.191 -1.522 -2.208 1.00 0.00 C ATOM 185 C GLY A 13 7.786 -1.616 -3.668 1.00 0.00 C ATOM 186 O GLY A 13 8.096 -2.601 -4.337 1.00 0.00 O ATOM 0 H GLY A 13 6.345 -2.140 -1.431 1.00 0.00 H new ATOM 0 HA2 GLY A 13 8.148 -0.481 -1.888 1.00 0.00 H new ATOM 0 HA3 GLY A 13 9.226 -1.846 -2.100 1.00 0.00 H new ATOM 190 N PRO A 14 7.087 -0.596 -4.199 1.00 0.00 N ATOM 191 CA PRO A 14 6.644 -0.584 -5.591 1.00 0.00 C ATOM 192 C PRO A 14 7.730 -0.091 -6.543 1.00 0.00 C ATOM 193 O PRO A 14 7.946 -0.671 -7.608 1.00 0.00 O ATOM 194 CB PRO A 14 5.474 0.394 -5.562 1.00 0.00 C ATOM 195 CG PRO A 14 5.827 1.370 -4.490 1.00 0.00 C ATOM 196 CD PRO A 14 6.667 0.623 -3.482 1.00 0.00 C ATOM 0 HA PRO A 14 6.386 -1.579 -5.953 1.00 0.00 H new ATOM 0 HB2 PRO A 14 5.348 0.890 -6.524 1.00 0.00 H new ATOM 0 HB3 PRO A 14 4.536 -0.116 -5.341 1.00 0.00 H new ATOM 0 HG2 PRO A 14 6.378 2.215 -4.902 1.00 0.00 H new ATOM 0 HG3 PRO A 14 4.929 1.773 -4.022 1.00 0.00 H new ATOM 0 HD2 PRO A 14 7.526 1.214 -3.162 1.00 0.00 H new ATOM 0 HD3 PRO A 14 6.095 0.382 -2.586 1.00 0.00 H new ATOM 204 N ALA A 15 8.410 0.983 -6.154 1.00 0.00 N ATOM 205 CA ALA A 15 9.472 1.554 -6.972 1.00 0.00 C ATOM 206 C ALA A 15 8.933 2.032 -8.316 1.00 0.00 C ATOM 207 O ALA A 15 7.815 1.692 -8.703 1.00 0.00 O ATOM 208 CB ALA A 15 10.585 0.538 -7.178 1.00 0.00 C ATOM 0 H ALA A 15 8.244 1.475 -5.276 1.00 0.00 H new ATOM 0 HA ALA A 15 9.878 2.418 -6.445 1.00 0.00 H new ATOM 0 HB1 ALA A 15 11.371 0.979 -7.791 1.00 0.00 H new ATOM 0 HB2 ALA A 15 10.997 0.249 -6.211 1.00 0.00 H new ATOM 0 HB3 ALA A 15 10.185 -0.343 -7.680 1.00 0.00 H new ATOM 214 N ALA A 16 9.736 2.820 -9.024 1.00 0.00 N ATOM 215 CA ALA A 16 9.339 3.343 -10.327 1.00 0.00 C ATOM 216 C ALA A 16 8.094 4.217 -10.211 1.00 0.00 C ATOM 217 O ALA A 16 8.240 5.457 -10.236 1.00 0.00 O ATOM 218 CB ALA A 16 9.094 2.201 -11.301 1.00 0.00 C ATOM 219 OXT ALA A 16 6.985 3.654 -10.099 1.00 0.00 O ATOM 0 H ALA A 16 10.665 3.110 -8.718 1.00 0.00 H new ATOM 0 HA ALA A 16 10.152 3.962 -10.706 1.00 0.00 H new ATOM 0 HB1 ALA A 16 8.798 2.606 -12.269 1.00 0.00 H new ATOM 0 HB2 ALA A 16 10.008 1.618 -11.415 1.00 0.00 H new ATOM 0 HB3 ALA A 16 8.300 1.560 -10.918 1.00 0.00 H new TER 225 ALA A 16