USER MOD reduce.3.24.130724 H: found=0, std=0, add=120, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 122 hydrogens (5 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 16 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -4.530 9.197 -5.403 1.00 0.00 C HETATM 2 O ACE A 1 -3.533 9.667 -5.954 1.00 0.00 O HETATM 3 CH3 ACE A 1 -5.886 9.880 -5.528 1.00 0.00 C HETATM 0 H1 ACE A 1 -6.596 9.196 -5.993 1.00 0.00 H new HETATM 0 H2 ACE A 1 -6.246 10.159 -4.538 1.00 0.00 H new HETATM 0 H3 ACE A 1 -5.788 10.774 -6.143 1.00 0.00 H new ATOM 7 N GLY A 2 -4.497 8.086 -4.676 1.00 0.00 N ATOM 8 CA GLY A 2 -3.254 7.348 -4.484 1.00 0.00 C ATOM 9 C GLY A 2 -3.465 6.140 -3.583 1.00 0.00 C ATOM 10 O GLY A 2 -4.592 5.833 -3.192 1.00 0.00 O ATOM 0 H GLY A 2 -5.310 7.679 -4.213 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -2.869 7.022 -5.450 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -2.502 8.005 -4.046 1.00 0.00 H new ATOM 14 N CYS A 3 -2.373 5.449 -3.271 1.00 0.00 N ATOM 15 CA CYS A 3 -2.459 4.267 -2.431 1.00 0.00 C ATOM 16 C CYS A 3 -2.991 4.630 -1.035 1.00 0.00 C ATOM 17 O CYS A 3 -2.489 5.558 -0.403 1.00 0.00 O ATOM 18 CB CYS A 3 -1.084 3.613 -2.294 1.00 0.00 C ATOM 19 SG CYS A 3 -1.258 2.056 -1.392 1.00 0.00 S ATOM 0 H CYS A 3 -1.431 5.685 -3.584 1.00 0.00 H new ATOM 0 HA CYS A 3 -3.148 3.567 -2.903 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.654 3.431 -3.279 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.401 4.279 -1.766 1.00 0.00 H new ATOM 24 N PRO A 4 -3.990 3.934 -0.545 1.00 0.00 N ATOM 25 CA PRO A 4 -4.579 4.207 0.802 1.00 0.00 C ATOM 26 C PRO A 4 -3.630 3.848 1.941 1.00 0.00 C ATOM 27 O PRO A 4 -3.766 4.348 3.059 1.00 0.00 O ATOM 28 CB PRO A 4 -5.835 3.329 0.834 1.00 0.00 C ATOM 29 CG PRO A 4 -5.569 2.225 -0.131 1.00 0.00 C ATOM 30 CD PRO A 4 -4.662 2.799 -1.201 1.00 0.00 C ATOM 0 HA PRO A 4 -4.789 5.267 0.945 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -6.017 2.940 1.836 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -6.720 3.898 0.547 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -5.094 1.380 0.368 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -6.498 1.858 -0.566 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -3.942 2.059 -1.550 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -5.232 3.124 -2.072 1.00 0.00 H new ATOM 38 N CYS A 5 -2.668 2.983 1.648 1.00 0.00 N ATOM 39 CA CYS A 5 -1.697 2.565 2.653 1.00 0.00 C ATOM 40 C CYS A 5 -0.548 3.566 2.761 1.00 0.00 C ATOM 41 O CYS A 5 0.056 3.943 1.758 1.00 0.00 O ATOM 42 CB CYS A 5 -1.131 1.194 2.293 1.00 0.00 C ATOM 43 SG CYS A 5 -2.096 -0.105 3.106 1.00 0.00 S ATOM 0 H CYS A 5 -2.539 2.559 0.729 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.211 2.516 3.613 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -1.154 1.054 1.212 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -0.087 1.130 2.600 1.00 0.00 H new ATOM 48 N ILE A 6 -0.252 3.985 3.987 1.00 0.00 N ATOM 49 CA ILE A 6 0.827 4.935 4.216 1.00 0.00 C ATOM 50 C ILE A 6 2.162 4.332 3.794 1.00 0.00 C ATOM 51 O ILE A 6 2.961 4.980 3.117 1.00 0.00 O ATOM 52 CB ILE A 6 0.888 5.312 5.694 1.00 0.00 C ATOM 53 CG1 ILE A 6 -0.365 6.105 6.065 1.00 0.00 C ATOM 54 CG2 ILE A 6 2.129 6.173 5.949 1.00 0.00 C ATOM 55 CD1 ILE A 6 -0.437 6.266 7.585 1.00 0.00 C ATOM 0 H ILE A 6 -0.741 3.684 4.830 1.00 0.00 H new ATOM 0 HA ILE A 6 0.633 5.827 3.621 1.00 0.00 H new ATOM 0 HB ILE A 6 0.942 4.408 6.300 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -0.344 7.084 5.586 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -1.254 5.591 5.701 1.00 0.00 H new ATOM 0 HG21 ILE A 6 2.174 6.443 7.004 1.00 0.00 H new ATOM 0 HG22 ILE A 6 3.023 5.611 5.680 1.00 0.00 H new ATOM 0 HG23 ILE A 6 2.074 7.079 5.345 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -1.331 6.832 7.849 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -0.478 5.283 8.053 1.00 0.00 H new ATOM 0 HD13 ILE A 6 0.447 6.799 7.937 1.00 0.00 H new ATOM 67 N TRP A 7 2.393 3.084 4.196 1.00 0.00 N ATOM 68 CA TRP A 7 3.637 2.413 3.844 1.00 0.00 C ATOM 69 C TRP A 7 3.362 1.330 2.787 1.00 0.00 C ATOM 70 O TRP A 7 2.728 0.319 3.083 1.00 0.00 O ATOM 71 CB TRP A 7 4.266 1.775 5.082 1.00 0.00 C ATOM 72 CG TRP A 7 4.550 2.852 6.075 1.00 0.00 C ATOM 73 CD1 TRP A 7 3.671 3.302 6.994 1.00 0.00 C ATOM 74 CD2 TRP A 7 5.771 3.628 6.258 1.00 0.00 C ATOM 75 NE1 TRP A 7 4.274 4.301 7.735 1.00 0.00 N ATOM 76 CE2 TRP A 7 5.571 4.536 7.321 1.00 0.00 C ATOM 77 CE3 TRP A 7 7.024 3.629 5.611 1.00 0.00 C ATOM 78 CZ2 TRP A 7 6.573 5.417 7.732 1.00 0.00 C ATOM 79 CZ3 TRP A 7 8.036 4.513 6.024 1.00 0.00 C ATOM 80 CH2 TRP A 7 7.811 5.405 7.082 1.00 0.00 C ATOM 0 H TRP A 7 1.747 2.527 4.755 1.00 0.00 H new ATOM 0 HA TRP A 7 4.330 3.150 3.438 1.00 0.00 H new ATOM 0 HB2 TRP A 7 3.592 1.033 5.510 1.00 0.00 H new ATOM 0 HB3 TRP A 7 5.185 1.254 4.814 1.00 0.00 H new ATOM 0 HD1 TRP A 7 2.662 2.941 7.129 1.00 0.00 H new ATOM 0 HE1 TRP A 7 3.817 4.804 8.496 1.00 0.00 H new ATOM 0 HE3 TRP A 7 7.207 2.947 4.794 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 6.393 6.103 8.546 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 8.993 4.505 5.523 1.00 0.00 H new ATOM 0 HH2 TRP A 7 8.593 6.082 7.394 1.00 0.00 H new ATOM 91 N PRO A 8 3.803 1.518 1.568 1.00 0.00 N ATOM 92 CA PRO A 8 3.570 0.534 0.466 1.00 0.00 C ATOM 93 C PRO A 8 4.301 -0.785 0.687 1.00 0.00 C ATOM 94 O PRO A 8 3.894 -1.824 0.163 1.00 0.00 O ATOM 95 CB PRO A 8 4.076 1.272 -0.788 1.00 0.00 C ATOM 96 CG PRO A 8 5.062 2.266 -0.280 1.00 0.00 C ATOM 97 CD PRO A 8 4.573 2.678 1.094 1.00 0.00 C ATOM 0 HA PRO A 8 2.523 0.239 0.392 1.00 0.00 H new ATOM 0 HB2 PRO A 8 4.539 0.581 -1.492 1.00 0.00 H new ATOM 0 HB3 PRO A 8 3.257 1.762 -1.315 1.00 0.00 H new ATOM 0 HG2 PRO A 8 6.060 1.832 -0.224 1.00 0.00 H new ATOM 0 HG3 PRO A 8 5.126 3.127 -0.945 1.00 0.00 H new ATOM 0 HD2 PRO A 8 5.405 2.903 1.761 1.00 0.00 H new ATOM 0 HD3 PRO A 8 3.953 3.573 1.044 1.00 0.00 H new ATOM 105 N GLU A 9 5.367 -0.739 1.467 1.00 0.00 N ATOM 106 CA GLU A 9 6.133 -1.938 1.758 1.00 0.00 C ATOM 107 C GLU A 9 5.353 -2.859 2.696 1.00 0.00 C ATOM 108 O GLU A 9 5.657 -4.047 2.804 1.00 0.00 O ATOM 109 CB GLU A 9 7.464 -1.552 2.394 1.00 0.00 C ATOM 110 CG GLU A 9 7.223 -1.021 3.805 1.00 0.00 C ATOM 111 CD GLU A 9 8.513 -0.442 4.375 1.00 0.00 C ATOM 112 OE1 GLU A 9 9.470 -0.331 3.625 1.00 0.00 O ATOM 113 OE2 GLU A 9 8.526 -0.124 5.551 1.00 0.00 O ATOM 0 H GLU A 9 5.720 0.110 1.908 1.00 0.00 H new ATOM 0 HA GLU A 9 6.318 -2.472 0.826 1.00 0.00 H new ATOM 0 HB2 GLU A 9 8.126 -2.417 2.428 1.00 0.00 H new ATOM 0 HB3 GLU A 9 7.961 -0.794 1.789 1.00 0.00 H new ATOM 0 HG2 GLU A 9 6.449 -0.254 3.786 1.00 0.00 H new ATOM 0 HG3 GLU A 9 6.861 -1.824 4.447 1.00 0.00 H new ATOM 120 N LEU A 10 4.348 -2.302 3.378 1.00 0.00 N ATOM 121 CA LEU A 10 3.537 -3.085 4.300 1.00 0.00 C ATOM 122 C LEU A 10 2.198 -3.462 3.661 1.00 0.00 C ATOM 123 O LEU A 10 1.418 -4.215 4.244 1.00 0.00 O ATOM 124 CB LEU A 10 3.284 -2.275 5.572 1.00 0.00 C ATOM 125 CG LEU A 10 4.623 -1.863 6.192 1.00 0.00 C ATOM 126 CD1 LEU A 10 4.371 -1.010 7.436 1.00 0.00 C ATOM 127 CD2 LEU A 10 5.421 -3.112 6.580 1.00 0.00 C ATOM 0 H LEU A 10 4.082 -1.320 3.307 1.00 0.00 H new ATOM 0 HA LEU A 10 4.076 -4.001 4.544 1.00 0.00 H new ATOM 0 HB2 LEU A 10 2.691 -1.390 5.340 1.00 0.00 H new ATOM 0 HB3 LEU A 10 2.709 -2.867 6.284 1.00 0.00 H new ATOM 0 HG LEU A 10 5.192 -1.284 5.464 1.00 0.00 H new ATOM 0 HD11 LEU A 10 5.324 -0.718 7.876 1.00 0.00 H new ATOM 0 HD12 LEU A 10 3.811 -0.117 7.158 1.00 0.00 H new ATOM 0 HD13 LEU A 10 3.798 -1.586 8.162 1.00 0.00 H new ATOM 0 HD21 LEU A 10 6.372 -2.814 7.020 1.00 0.00 H new ATOM 0 HD22 LEU A 10 4.853 -3.696 7.304 1.00 0.00 H new ATOM 0 HD23 LEU A 10 5.606 -3.716 5.692 1.00 0.00 H new ATOM 139 N CYS A 11 1.938 -2.940 2.462 1.00 0.00 N ATOM 140 CA CYS A 11 0.697 -3.233 1.762 1.00 0.00 C ATOM 141 C CYS A 11 0.990 -3.703 0.340 1.00 0.00 C ATOM 142 O CYS A 11 0.674 -3.021 -0.634 1.00 0.00 O ATOM 143 CB CYS A 11 -0.177 -1.980 1.722 1.00 0.00 C ATOM 144 SG CYS A 11 -0.747 -1.579 3.392 1.00 0.00 S ATOM 0 H CYS A 11 2.570 -2.315 1.961 1.00 0.00 H new ATOM 0 HA CYS A 11 0.171 -4.027 2.292 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.388 -1.144 1.310 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.031 -2.142 1.065 1.00 0.00 H new ATOM 149 N PRO A 12 1.580 -4.861 0.211 1.00 0.00 N ATOM 150 CA PRO A 12 1.933 -5.454 -1.113 1.00 0.00 C ATOM 151 C PRO A 12 0.695 -5.898 -1.893 1.00 0.00 C ATOM 152 O PRO A 12 0.745 -6.073 -3.111 1.00 0.00 O ATOM 153 CB PRO A 12 2.810 -6.651 -0.753 1.00 0.00 C ATOM 154 CG PRO A 12 2.424 -7.019 0.641 1.00 0.00 C ATOM 155 CD PRO A 12 1.988 -5.725 1.325 1.00 0.00 C ATOM 0 HA PRO A 12 2.433 -4.736 -1.763 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.643 -7.481 -1.439 1.00 0.00 H new ATOM 0 HB3 PRO A 12 3.868 -6.395 -0.813 1.00 0.00 H new ATOM 0 HG2 PRO A 12 1.615 -7.749 0.640 1.00 0.00 H new ATOM 0 HG3 PRO A 12 3.262 -7.474 1.169 1.00 0.00 H new ATOM 0 HD2 PRO A 12 1.166 -5.897 2.020 1.00 0.00 H new ATOM 0 HD3 PRO A 12 2.802 -5.281 1.898 1.00 0.00 H new ATOM 163 N TRP A 13 -0.407 -6.067 -1.180 1.00 0.00 N ATOM 164 CA TRP A 13 -1.661 -6.482 -1.809 1.00 0.00 C ATOM 165 C TRP A 13 -2.371 -5.291 -2.461 1.00 0.00 C ATOM 166 O TRP A 13 -3.470 -5.436 -2.991 1.00 0.00 O ATOM 167 CB TRP A 13 -2.585 -7.148 -0.782 1.00 0.00 C ATOM 168 CG TRP A 13 -2.578 -6.360 0.485 1.00 0.00 C ATOM 169 CD1 TRP A 13 -3.305 -5.251 0.713 1.00 0.00 C ATOM 170 CD2 TRP A 13 -1.821 -6.615 1.703 1.00 0.00 C ATOM 171 NE1 TRP A 13 -3.027 -4.787 1.985 1.00 0.00 N ATOM 172 CE2 TRP A 13 -2.123 -5.598 2.638 1.00 0.00 C ATOM 173 CE3 TRP A 13 -0.905 -7.613 2.080 1.00 0.00 C ATOM 174 CZ2 TRP A 13 -1.541 -5.573 3.905 1.00 0.00 C ATOM 175 CZ3 TRP A 13 -0.317 -7.593 3.355 1.00 0.00 C ATOM 176 CH2 TRP A 13 -0.633 -6.574 4.265 1.00 0.00 C ATOM 0 H TRP A 13 -0.464 -5.926 -0.171 1.00 0.00 H new ATOM 0 HA TRP A 13 -1.420 -7.206 -2.588 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -3.599 -7.211 -1.177 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -2.255 -8.169 -0.589 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -3.994 -4.797 0.016 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -3.440 -3.947 2.391 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -0.652 -8.400 1.385 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -1.789 -4.787 4.603 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 0.382 -8.366 3.636 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -0.176 -6.562 5.243 1.00 0.00 H new ATOM 187 N ILE A 14 -1.743 -4.118 -2.423 1.00 0.00 N ATOM 188 CA ILE A 14 -2.337 -2.929 -3.017 1.00 0.00 C ATOM 189 C ILE A 14 -1.584 -2.554 -4.284 1.00 0.00 C ATOM 190 O ILE A 14 -0.380 -2.293 -4.253 1.00 0.00 O ATOM 191 CB ILE A 14 -2.267 -1.769 -2.023 1.00 0.00 C ATOM 192 CG1 ILE A 14 -2.922 -2.170 -0.700 1.00 0.00 C ATOM 193 CG2 ILE A 14 -2.992 -0.556 -2.597 1.00 0.00 C ATOM 194 CD1 ILE A 14 -4.421 -2.461 -0.898 1.00 0.00 C ATOM 0 H ILE A 14 -0.831 -3.968 -1.991 1.00 0.00 H new ATOM 0 HA ILE A 14 -3.378 -3.136 -3.264 1.00 0.00 H new ATOM 0 HB ILE A 14 -1.221 -1.521 -1.845 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -2.426 -3.053 -0.296 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -2.795 -1.371 0.031 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -2.940 0.269 -1.886 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -2.519 -0.259 -3.533 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -4.036 -0.810 -2.783 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -4.866 -2.744 0.056 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -4.918 -1.569 -1.279 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -4.542 -3.276 -1.611 1.00 0.00 H new ATOM 206 N ARG A 15 -2.300 -2.538 -5.400 1.00 0.00 N ATOM 207 CA ARG A 15 -1.691 -2.201 -6.678 1.00 0.00 C ATOM 208 C ARG A 15 -1.185 -0.763 -6.667 1.00 0.00 C ATOM 209 O ARG A 15 -0.195 -0.437 -7.317 1.00 0.00 O ATOM 210 CB ARG A 15 -2.715 -2.380 -7.802 1.00 0.00 C ATOM 211 CG ARG A 15 -3.835 -1.345 -7.650 1.00 0.00 C ATOM 212 CD ARG A 15 -4.864 -1.540 -8.752 1.00 0.00 C ATOM 213 NE ARG A 15 -4.264 -1.284 -10.052 1.00 0.00 N ATOM 214 CZ ARG A 15 -4.922 -1.542 -11.186 1.00 0.00 C ATOM 215 NH1 ARG A 15 -6.136 -2.039 -11.157 1.00 0.00 N ATOM 216 NH2 ARG A 15 -4.354 -1.301 -12.336 1.00 0.00 N ATOM 0 H ARG A 15 -3.296 -2.753 -5.446 1.00 0.00 H new ATOM 0 HA ARG A 15 -0.845 -2.867 -6.847 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -2.229 -2.265 -8.771 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -3.131 -3.387 -7.771 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -4.309 -1.448 -6.674 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -3.422 -0.338 -7.699 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -5.255 -2.557 -8.718 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -5.708 -0.868 -8.594 1.00 0.00 H new ATOM 0 HE ARG A 15 -3.321 -0.899 -10.099 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -6.587 -2.232 -10.263 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -6.629 -2.232 -12.029 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -3.410 -0.917 -12.368 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -4.854 -1.497 -13.203 1.00 0.00 H new ATOM 230 N SER A 16 -1.877 0.092 -5.921 1.00 0.00 N ATOM 231 CA SER A 16 -1.494 1.495 -5.834 1.00 0.00 C ATOM 232 C SER A 16 -0.134 1.643 -5.154 1.00 0.00 C ATOM 233 O SER A 16 0.690 2.459 -5.565 1.00 0.00 O ATOM 234 CB SER A 16 -2.546 2.275 -5.052 1.00 0.00 C ATOM 235 OG SER A 16 -3.780 2.246 -5.758 1.00 0.00 O ATOM 0 H SER A 16 -2.699 -0.160 -5.372 1.00 0.00 H new ATOM 0 HA SER A 16 -1.424 1.895 -6.846 1.00 0.00 H new ATOM 0 HB2 SER A 16 -2.672 1.842 -4.060 1.00 0.00 H new ATOM 0 HB3 SER A 16 -2.220 3.305 -4.911 1.00 0.00 H new ATOM 0 HG SER A 16 -4.457 2.746 -5.255 1.00 0.00 H new ATOM 241 N CYS A 17 0.089 0.846 -4.116 1.00 0.00 N ATOM 242 CA CYS A 17 1.349 0.888 -3.379 1.00 0.00 C ATOM 243 C CYS A 17 2.421 0.085 -4.112 1.00 0.00 C ATOM 244 O CYS A 17 3.569 0.033 -3.673 1.00 0.00 O ATOM 245 CB CYS A 17 1.144 0.315 -1.976 1.00 0.00 C ATOM 246 SG CYS A 17 0.630 1.635 -0.848 1.00 0.00 S ATOM 0 H CYS A 17 -0.583 0.164 -3.765 1.00 0.00 H new ATOM 0 HA CYS A 17 1.678 1.925 -3.304 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.389 -0.471 -2.000 1.00 0.00 H new ATOM 0 HB3 CYS A 17 2.068 -0.142 -1.620 1.00 0.00 H new HETATM 251 N NH2 A 18 2.114 -0.547 -5.214 1.00 0.00 N TER 254 NH2 A 18