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 -4.992 4.607 4.808 1.00 0.00 N ATOM 2 CA GLY A 1 -6.400 4.925 4.442 1.00 0.00 C ATOM 3 C GLY A 1 -6.531 5.401 3.007 1.00 0.00 C ATOM 4 O GLY A 1 -6.714 6.593 2.756 1.00 0.00 O ATOM 0 H1 GLY A 1 -4.954 4.287 5.797 1.00 0.00 H new ATOM 0 H2 GLY A 1 -4.633 3.855 4.186 1.00 0.00 H new ATOM 0 H3 GLY A 1 -4.404 5.458 4.697 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.019 4.039 4.586 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.782 5.694 5.113 1.00 0.00 H new ATOM 10 N ALA A 2 -6.440 4.468 2.065 1.00 0.00 N ATOM 11 CA ALA A 2 -6.552 4.798 0.650 1.00 0.00 C ATOM 12 C ALA A 2 -7.820 4.207 0.046 1.00 0.00 C ATOM 13 O ALA A 2 -8.524 4.871 -0.717 1.00 0.00 O ATOM 14 CB ALA A 2 -5.326 4.303 -0.104 1.00 0.00 C ATOM 0 H ALA A 2 -6.289 3.478 2.257 1.00 0.00 H new ATOM 0 HA ALA A 2 -6.610 5.883 0.559 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -5.422 4.556 -1.160 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -4.433 4.777 0.303 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -5.244 3.221 0.004 1.00 0.00 H new ATOM 20 N ALA A 3 -8.109 2.956 0.391 1.00 0.00 N ATOM 21 CA ALA A 3 -9.294 2.278 -0.119 1.00 0.00 C ATOM 22 C ALA A 3 -9.273 2.211 -1.643 1.00 0.00 C ATOM 23 O ALA A 3 -10.235 2.601 -2.307 1.00 0.00 O ATOM 24 CB ALA A 3 -10.553 2.980 0.366 1.00 0.00 C ATOM 0 H ALA A 3 -7.539 2.392 1.021 1.00 0.00 H new ATOM 0 HA ALA A 3 -9.293 1.257 0.263 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -11.430 2.463 -0.022 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -10.579 2.970 1.456 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -10.554 4.011 0.013 1.00 0.00 H new ATOM 30 N ILE A 4 -8.169 1.717 -2.193 1.00 0.00 N ATOM 31 CA ILE A 4 -8.021 1.601 -3.639 1.00 0.00 C ATOM 32 C ILE A 4 -8.030 0.138 -4.078 1.00 0.00 C ATOM 33 O ILE A 4 -8.231 -0.165 -5.253 1.00 0.00 O ATOM 34 CB ILE A 4 -6.712 2.261 -4.120 1.00 0.00 C ATOM 35 CG1 ILE A 4 -6.657 3.719 -3.663 1.00 0.00 C ATOM 36 CG2 ILE A 4 -6.593 2.168 -5.635 1.00 0.00 C ATOM 37 CD1 ILE A 4 -5.398 4.441 -4.095 1.00 0.00 C ATOM 0 H ILE A 4 -7.364 1.390 -1.659 1.00 0.00 H new ATOM 0 HA ILE A 4 -8.870 2.117 -4.088 1.00 0.00 H new ATOM 0 HB ILE A 4 -5.870 1.728 -3.679 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -7.524 4.248 -4.059 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -6.731 3.754 -2.576 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -5.664 2.639 -5.957 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -6.592 1.120 -5.936 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -7.437 2.678 -6.098 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -5.427 5.470 -3.736 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -4.527 3.936 -3.677 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -5.332 4.438 -5.183 1.00 0.00 H new ATOM 49 N GLY A 5 -7.799 -0.762 -3.130 1.00 0.00 N ATOM 50 CA GLY A 5 -7.776 -2.178 -3.442 1.00 0.00 C ATOM 51 C GLY A 5 -6.374 -2.684 -3.730 1.00 0.00 C ATOM 52 O GLY A 5 -6.188 -3.850 -4.079 1.00 0.00 O ATOM 0 H GLY A 5 -7.627 -0.536 -2.150 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -8.197 -2.738 -2.607 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -8.412 -2.367 -4.306 1.00 0.00 H new ATOM 56 N LEU A 6 -5.383 -1.807 -3.583 1.00 0.00 N ATOM 57 CA LEU A 6 -3.995 -2.175 -3.830 1.00 0.00 C ATOM 58 C LEU A 6 -3.049 -1.207 -3.118 1.00 0.00 C ATOM 59 O LEU A 6 -1.926 -0.974 -3.564 1.00 0.00 O ATOM 60 CB LEU A 6 -3.713 -2.185 -5.336 1.00 0.00 C ATOM 61 CG LEU A 6 -2.313 -2.657 -5.744 1.00 0.00 C ATOM 62 CD1 LEU A 6 -2.057 -4.066 -5.234 1.00 0.00 C ATOM 63 CD2 LEU A 6 -2.156 -2.601 -7.255 1.00 0.00 C ATOM 0 H LEU A 6 -5.518 -0.838 -3.294 1.00 0.00 H new ATOM 0 HA LEU A 6 -3.824 -3.176 -3.434 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -4.449 -2.826 -5.821 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -3.864 -1.177 -5.723 1.00 0.00 H new ATOM 0 HG LEU A 6 -1.578 -1.990 -5.294 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -1.059 -4.385 -5.533 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -2.132 -4.079 -4.147 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -2.797 -4.746 -5.656 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -1.157 -2.939 -7.530 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -2.899 -3.247 -7.722 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -2.299 -1.576 -7.598 1.00 0.00 H new ATOM 75 N ALA A 7 -3.512 -0.648 -2.003 1.00 0.00 N ATOM 76 CA ALA A 7 -2.708 0.291 -1.229 1.00 0.00 C ATOM 77 C ALA A 7 -1.924 -0.420 -0.130 1.00 0.00 C ATOM 78 O ALA A 7 -1.517 0.198 0.854 1.00 0.00 O ATOM 79 CB ALA A 7 -3.593 1.366 -0.628 1.00 0.00 C ATOM 0 H ALA A 7 -4.438 -0.829 -1.616 1.00 0.00 H new ATOM 0 HA ALA A 7 -1.990 0.754 -1.906 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -2.982 2.061 -0.053 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -4.103 1.906 -1.426 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -4.332 0.905 0.027 1.00 0.00 H new ATOM 85 N TRP A 8 -1.710 -1.718 -0.306 1.00 0.00 N ATOM 86 CA TRP A 8 -0.971 -2.512 0.666 1.00 0.00 C ATOM 87 C TRP A 8 0.414 -2.864 0.131 1.00 0.00 C ATOM 88 O TRP A 8 1.396 -2.865 0.871 1.00 0.00 O ATOM 89 CB TRP A 8 -1.733 -3.792 1.007 1.00 0.00 C ATOM 90 CG TRP A 8 -2.104 -4.592 -0.203 1.00 0.00 C ATOM 91 CD1 TRP A 8 -3.106 -4.327 -1.091 1.00 0.00 C ATOM 92 CD2 TRP A 8 -1.441 -5.762 -0.683 1.00 0.00 C ATOM 93 NE1 TRP A 8 -3.126 -5.282 -2.078 1.00 0.00 N ATOM 94 CE2 TRP A 8 -2.108 -6.171 -1.853 1.00 0.00 C ATOM 95 CE3 TRP A 8 -0.353 -6.508 -0.232 1.00 0.00 C ATOM 96 CZ2 TRP A 8 -1.719 -7.293 -2.576 1.00 0.00 C ATOM 97 CZ3 TRP A 8 0.037 -7.618 -0.952 1.00 0.00 C ATOM 98 CH2 TRP A 8 -0.644 -8.003 -2.114 1.00 0.00 C ATOM 0 H TRP A 8 -2.039 -2.244 -1.116 1.00 0.00 H new ATOM 0 HA TRP A 8 -0.859 -1.916 1.572 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -1.122 -4.406 1.669 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -2.638 -3.534 1.557 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -3.784 -3.489 -1.027 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -3.790 -5.323 -2.851 1.00 0.00 H new ATOM 0 HE3 TRP A 8 0.175 -6.222 0.665 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -2.246 -7.593 -3.470 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 0.882 -8.200 -0.614 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -0.314 -8.877 -2.656 1.00 0.00 H new ATOM 109 N ILE A 9 0.481 -3.155 -1.164 1.00 0.00 N ATOM 110 CA ILE A 9 1.745 -3.502 -1.809 1.00 0.00 C ATOM 111 C ILE A 9 2.803 -2.421 -1.601 1.00 0.00 C ATOM 112 O ILE A 9 3.955 -2.746 -1.313 1.00 0.00 O ATOM 113 CB ILE A 9 1.562 -3.808 -3.317 1.00 0.00 C ATOM 114 CG1 ILE A 9 2.919 -4.039 -3.998 1.00 0.00 C ATOM 115 CG2 ILE A 9 0.773 -2.708 -4.017 1.00 0.00 C ATOM 116 CD1 ILE A 9 3.766 -2.793 -4.174 1.00 0.00 C ATOM 0 H ILE A 9 -0.325 -3.158 -1.789 1.00 0.00 H new ATOM 0 HA ILE A 9 2.099 -4.413 -1.327 1.00 0.00 H new ATOM 0 HB ILE A 9 0.983 -4.728 -3.401 1.00 0.00 H new ATOM 0 HG12 ILE A 9 3.484 -4.765 -3.413 1.00 0.00 H new ATOM 0 HG13 ILE A 9 2.746 -4.485 -4.978 1.00 0.00 H new ATOM 0 HG21 ILE A 9 0.663 -2.955 -5.073 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -0.213 -2.621 -3.560 1.00 0.00 H new ATOM 0 HG23 ILE A 9 1.304 -1.761 -3.919 1.00 0.00 H new ATOM 0 HD11 ILE A 9 4.704 -3.057 -4.663 1.00 0.00 H new ATOM 0 HD12 ILE A 9 3.227 -2.071 -4.787 1.00 0.00 H new ATOM 0 HD13 ILE A 9 3.976 -2.355 -3.198 1.00 0.00 H new ATOM 128 N PRO A 10 2.452 -1.119 -1.714 1.00 0.00 N ATOM 129 CA PRO A 10 3.416 -0.037 -1.499 1.00 0.00 C ATOM 130 C PRO A 10 4.281 -0.322 -0.278 1.00 0.00 C ATOM 131 O PRO A 10 5.444 0.074 -0.209 1.00 0.00 O ATOM 132 CB PRO A 10 2.533 1.201 -1.264 1.00 0.00 C ATOM 133 CG PRO A 10 1.126 0.691 -1.228 1.00 0.00 C ATOM 134 CD PRO A 10 1.126 -0.581 -2.023 1.00 0.00 C ATOM 0 HA PRO A 10 4.104 0.088 -2.335 1.00 0.00 H new ATOM 0 HB2 PRO A 10 2.794 1.697 -0.329 1.00 0.00 H new ATOM 0 HB3 PRO A 10 2.664 1.933 -2.061 1.00 0.00 H new ATOM 0 HG2 PRO A 10 0.803 0.510 -0.203 1.00 0.00 H new ATOM 0 HG3 PRO A 10 0.436 1.418 -1.656 1.00 0.00 H new ATOM 0 HD2 PRO A 10 0.328 -1.257 -1.716 1.00 0.00 H new ATOM 0 HD3 PRO A 10 0.996 -0.398 -3.090 1.00 0.00 H new ATOM 142 N TYR A 11 3.691 -1.046 0.670 1.00 0.00 N ATOM 143 CA TYR A 11 4.377 -1.437 1.888 1.00 0.00 C ATOM 144 C TYR A 11 5.653 -2.199 1.561 1.00 0.00 C ATOM 145 O TYR A 11 6.737 -1.842 2.025 1.00 0.00 O ATOM 146 CB TYR A 11 3.460 -2.328 2.728 1.00 0.00 C ATOM 147 CG TYR A 11 2.185 -1.650 3.197 1.00 0.00 C ATOM 148 CD1 TYR A 11 1.912 -0.320 2.887 1.00 0.00 C ATOM 149 CD2 TYR A 11 1.254 -2.349 3.954 1.00 0.00 C ATOM 150 CE1 TYR A 11 0.751 0.290 3.320 1.00 0.00 C ATOM 151 CE2 TYR A 11 0.088 -1.745 4.390 1.00 0.00 C ATOM 152 CZ TYR A 11 -0.158 -0.427 4.070 1.00 0.00 C ATOM 153 OH TYR A 11 -1.316 0.177 4.502 1.00 0.00 O ATOM 0 H TYR A 11 2.727 -1.375 0.611 1.00 0.00 H new ATOM 0 HA TYR A 11 4.635 -0.537 2.446 1.00 0.00 H new ATOM 0 HB2 TYR A 11 3.195 -3.209 2.144 1.00 0.00 H new ATOM 0 HB3 TYR A 11 4.013 -2.678 3.600 1.00 0.00 H new ATOM 0 HD1 TYR A 11 2.620 0.244 2.298 1.00 0.00 H new ATOM 0 HD2 TYR A 11 1.443 -3.382 4.207 1.00 0.00 H new ATOM 0 HE1 TYR A 11 0.556 1.323 3.073 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -0.626 -2.303 4.978 1.00 0.00 H new ATOM 0 HH TYR A 11 -1.848 -0.466 5.016 1.00 0.00 H new ATOM 163 N PHE A 12 5.516 -3.256 0.766 1.00 0.00 N ATOM 164 CA PHE A 12 6.663 -4.072 0.391 1.00 0.00 C ATOM 165 C PHE A 12 7.085 -3.834 -1.058 1.00 0.00 C ATOM 166 O PHE A 12 7.773 -4.662 -1.655 1.00 0.00 O ATOM 167 CB PHE A 12 6.358 -5.553 0.625 1.00 0.00 C ATOM 168 CG PHE A 12 5.167 -6.070 -0.124 1.00 0.00 C ATOM 169 CD1 PHE A 12 5.188 -6.175 -1.506 1.00 0.00 C ATOM 170 CD2 PHE A 12 4.029 -6.461 0.558 1.00 0.00 C ATOM 171 CE1 PHE A 12 4.096 -6.663 -2.192 1.00 0.00 C ATOM 172 CE2 PHE A 12 2.933 -6.946 -0.123 1.00 0.00 C ATOM 173 CZ PHE A 12 2.967 -7.048 -1.501 1.00 0.00 C ATOM 0 H PHE A 12 4.627 -3.565 0.372 1.00 0.00 H new ATOM 0 HA PHE A 12 7.499 -3.775 1.024 1.00 0.00 H new ATOM 0 HB2 PHE A 12 7.232 -6.140 0.342 1.00 0.00 H new ATOM 0 HB3 PHE A 12 6.198 -5.714 1.691 1.00 0.00 H new ATOM 0 HD1 PHE A 12 6.069 -5.871 -2.051 1.00 0.00 H new ATOM 0 HD2 PHE A 12 3.999 -6.386 1.635 1.00 0.00 H new ATOM 0 HE1 PHE A 12 4.125 -6.743 -3.269 1.00 0.00 H new ATOM 0 HE2 PHE A 12 2.049 -7.246 0.420 1.00 0.00 H new ATOM 0 HZ PHE A 12 2.110 -7.429 -2.036 1.00 0.00 H new ATOM 183 N GLY A 13 6.685 -2.694 -1.614 1.00 0.00 N ATOM 184 CA GLY A 13 7.047 -2.374 -2.983 1.00 0.00 C ATOM 185 C GLY A 13 6.758 -0.928 -3.339 1.00 0.00 C ATOM 186 O GLY A 13 5.810 -0.644 -4.070 1.00 0.00 O ATOM 0 H GLY A 13 6.119 -1.989 -1.143 1.00 0.00 H new ATOM 0 HA2 GLY A 13 8.108 -2.576 -3.131 1.00 0.00 H new ATOM 0 HA3 GLY A 13 6.500 -3.028 -3.662 1.00 0.00 H new ATOM 190 N PRO A 14 7.567 0.019 -2.833 1.00 0.00 N ATOM 191 CA PRO A 14 7.383 1.448 -3.111 1.00 0.00 C ATOM 192 C PRO A 14 7.379 1.749 -4.606 1.00 0.00 C ATOM 193 O PRO A 14 6.384 2.227 -5.150 1.00 0.00 O ATOM 194 CB PRO A 14 8.591 2.106 -2.436 1.00 0.00 C ATOM 195 CG PRO A 14 9.026 1.135 -1.395 1.00 0.00 C ATOM 196 CD PRO A 14 8.722 -0.227 -1.950 1.00 0.00 C ATOM 0 HA PRO A 14 6.424 1.813 -2.742 1.00 0.00 H new ATOM 0 HB2 PRO A 14 9.388 2.298 -3.154 1.00 0.00 H new ATOM 0 HB3 PRO A 14 8.322 3.065 -1.994 1.00 0.00 H new ATOM 0 HG2 PRO A 14 10.090 1.241 -1.182 1.00 0.00 H new ATOM 0 HG3 PRO A 14 8.495 1.303 -0.458 1.00 0.00 H new ATOM 0 HD2 PRO A 14 9.569 -0.636 -2.500 1.00 0.00 H new ATOM 0 HD3 PRO A 14 8.481 -0.939 -1.161 1.00 0.00 H new ATOM 204 N ALA A 15 8.500 1.467 -5.263 1.00 0.00 N ATOM 205 CA ALA A 15 8.627 1.710 -6.695 1.00 0.00 C ATOM 206 C ALA A 15 8.348 0.438 -7.492 1.00 0.00 C ATOM 207 O ALA A 15 9.257 -0.154 -8.074 1.00 0.00 O ATOM 208 CB ALA A 15 10.013 2.246 -7.018 1.00 0.00 C ATOM 0 H ALA A 15 9.332 1.070 -4.827 1.00 0.00 H new ATOM 0 HA ALA A 15 7.887 2.457 -6.981 1.00 0.00 H new ATOM 0 HB1 ALA A 15 10.094 2.423 -8.091 1.00 0.00 H new ATOM 0 HB2 ALA A 15 10.175 3.182 -6.483 1.00 0.00 H new ATOM 0 HB3 ALA A 15 10.765 1.518 -6.713 1.00 0.00 H new ATOM 214 N ALA A 16 7.086 0.026 -7.515 1.00 0.00 N ATOM 215 CA ALA A 16 6.687 -1.175 -8.242 1.00 0.00 C ATOM 216 C ALA A 16 5.175 -1.371 -8.189 1.00 0.00 C ATOM 217 O ALA A 16 4.476 -0.815 -9.060 1.00 0.00 O ATOM 218 CB ALA A 16 7.400 -2.394 -7.677 1.00 0.00 C ATOM 219 OXT ALA A 16 4.704 -2.081 -7.275 1.00 0.00 O ATOM 0 H ALA A 16 6.321 0.505 -7.039 1.00 0.00 H new ATOM 0 HA ALA A 16 6.974 -1.051 -9.286 1.00 0.00 H new ATOM 0 HB1 ALA A 16 7.093 -3.283 -8.228 1.00 0.00 H new ATOM 0 HB2 ALA A 16 8.478 -2.262 -7.772 1.00 0.00 H new ATOM 0 HB3 ALA A 16 7.141 -2.512 -6.625 1.00 0.00 H new TER 225 ALA A 16