USER MOD reduce.3.24.130724 H: found=0, std=0, add=90, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 91 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 6 THR OG1 : rot -177:sc= -1 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 26 N LEU A 3 -1.768 -10.513 -5.462 1.00 0.00 N ATOM 27 CA LEU A 3 -1.285 -9.146 -5.766 1.00 0.00 C ATOM 28 C LEU A 3 -2.355 -8.045 -5.641 1.00 0.00 C ATOM 29 O LEU A 3 -2.089 -6.980 -5.089 1.00 0.00 O ATOM 30 CB LEU A 3 -0.618 -9.062 -7.148 1.00 0.00 C ATOM 31 CG LEU A 3 -1.578 -9.226 -8.335 1.00 0.00 C ATOM 32 CD1 LEU A 3 -1.035 -8.451 -9.534 1.00 0.00 C ATOM 33 CD2 LEU A 3 -1.768 -10.697 -8.710 1.00 0.00 C ATOM 0 HA LEU A 3 -0.543 -8.952 -4.991 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -0.115 -8.099 -7.236 1.00 0.00 H new ATOM 0 HB3 LEU A 3 0.152 -9.831 -7.212 1.00 0.00 H new ATOM 0 HG LEU A 3 -2.551 -8.831 -8.043 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -1.714 -8.565 -10.379 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -0.950 -7.395 -9.277 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -0.053 -8.839 -9.803 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -2.454 -10.772 -9.554 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -0.806 -11.130 -8.985 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -2.180 -11.239 -7.859 1.00 0.00 H new ATOM 45 N ALA A 4 -3.585 -8.390 -6.034 1.00 0.00 N ATOM 46 CA ALA A 4 -4.777 -7.528 -5.886 1.00 0.00 C ATOM 47 C ALA A 4 -5.015 -7.079 -4.429 1.00 0.00 C ATOM 48 O ALA A 4 -5.513 -5.986 -4.184 1.00 0.00 O ATOM 49 CB ALA A 4 -6.004 -8.271 -6.422 1.00 0.00 C ATOM 0 H ALA A 4 -3.791 -9.288 -6.471 1.00 0.00 H new ATOM 0 HA ALA A 4 -4.603 -6.620 -6.463 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -6.887 -7.640 -6.316 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -5.854 -8.510 -7.475 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -6.147 -9.193 -5.858 1.00 0.00 H new ATOM 55 N SER A 5 -4.498 -7.887 -3.504 1.00 0.00 N ATOM 56 CA SER A 5 -4.540 -7.646 -2.049 1.00 0.00 C ATOM 57 C SER A 5 -3.175 -7.187 -1.493 1.00 0.00 C ATOM 58 O SER A 5 -3.108 -6.478 -0.492 1.00 0.00 O ATOM 59 CB SER A 5 -4.987 -8.924 -1.339 1.00 0.00 C ATOM 60 OG SER A 5 -5.595 -8.568 -0.098 1.00 0.00 O ATOM 0 H SER A 5 -4.022 -8.756 -3.747 1.00 0.00 H new ATOM 0 HA SER A 5 -5.251 -6.841 -1.864 1.00 0.00 H new ATOM 0 HB2 SER A 5 -5.692 -9.475 -1.961 1.00 0.00 H new ATOM 0 HB3 SER A 5 -4.133 -9.580 -1.167 1.00 0.00 H new ATOM 0 HG SER A 5 -5.888 -9.379 0.367 1.00 0.00 H new ATOM 66 N THR A 6 -2.082 -7.533 -2.178 1.00 0.00 N ATOM 67 CA THR A 6 -0.715 -7.027 -1.897 1.00 0.00 C ATOM 68 C THR A 6 -0.644 -5.486 -1.943 1.00 0.00 C ATOM 69 O THR A 6 0.094 -4.868 -1.175 1.00 0.00 O ATOM 70 CB THR A 6 0.284 -7.667 -2.881 1.00 0.00 C ATOM 71 OG1 THR A 6 0.087 -9.087 -2.882 1.00 0.00 O ATOM 72 CG2 THR A 6 1.749 -7.373 -2.536 1.00 0.00 C ATOM 0 H THR A 6 -2.112 -8.185 -2.961 1.00 0.00 H new ATOM 0 HA THR A 6 -0.446 -7.314 -0.881 1.00 0.00 H new ATOM 0 HB THR A 6 0.091 -7.231 -3.861 1.00 0.00 H new ATOM 0 HG1 THR A 6 0.748 -9.509 -3.470 1.00 0.00 H new ATOM 0 HG21 THR A 6 2.399 -7.853 -3.268 1.00 0.00 H new ATOM 0 HG22 THR A 6 1.918 -6.296 -2.552 1.00 0.00 H new ATOM 0 HG23 THR A 6 1.974 -7.761 -1.542 1.00 0.00 H new ATOM 80 N LEU A 7 -1.540 -4.887 -2.729 1.00 0.00 N ATOM 81 CA LEU A 7 -1.721 -3.422 -2.801 1.00 0.00 C ATOM 82 C LEU A 7 -2.780 -2.885 -1.818 1.00 0.00 C ATOM 83 O LEU A 7 -3.028 -1.687 -1.780 1.00 0.00 O ATOM 84 CB LEU A 7 -2.120 -3.052 -4.233 1.00 0.00 C ATOM 85 CG LEU A 7 -1.053 -3.436 -5.264 1.00 0.00 C ATOM 86 CD1 LEU A 7 -1.711 -3.588 -6.635 1.00 0.00 C ATOM 87 CD2 LEU A 7 0.058 -2.384 -5.330 1.00 0.00 C ATOM 0 H LEU A 7 -2.170 -5.403 -3.343 1.00 0.00 H new ATOM 0 HA LEU A 7 -0.775 -2.962 -2.516 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -3.057 -3.549 -4.484 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -2.303 -1.979 -4.289 1.00 0.00 H new ATOM 0 HG LEU A 7 -0.601 -4.381 -4.962 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -0.956 -3.861 -7.373 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -2.472 -4.367 -6.589 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -2.175 -2.644 -6.923 1.00 0.00 H new ATOM 0 HD21 LEU A 7 0.800 -2.684 -6.070 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -0.368 -1.422 -5.613 1.00 0.00 H new ATOM 0 HD23 LEU A 7 0.534 -2.296 -4.354 1.00 0.00 H new ATOM 99 N THR A 8 -3.276 -3.754 -0.940 1.00 0.00 N ATOM 100 CA THR A 8 -4.247 -3.431 0.130 1.00 0.00 C ATOM 101 C THR A 8 -3.546 -3.410 1.508 1.00 0.00 C ATOM 102 O THR A 8 -4.075 -2.885 2.485 1.00 0.00 O ATOM 103 CB THR A 8 -5.401 -4.456 0.067 1.00 0.00 C ATOM 104 OG1 THR A 8 -5.941 -4.442 -1.260 1.00 0.00 O ATOM 105 CG2 THR A 8 -6.531 -4.213 1.073 1.00 0.00 C ATOM 0 H THR A 8 -3.011 -4.739 -0.945 1.00 0.00 H new ATOM 0 HA THR A 8 -4.663 -2.434 -0.017 1.00 0.00 H new ATOM 0 HB THR A 8 -4.974 -5.423 0.333 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.675 -5.088 -1.321 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.295 -4.981 0.955 1.00 0.00 H new ATOM 0 HG22 THR A 8 -6.131 -4.252 2.086 1.00 0.00 H new ATOM 0 HG23 THR A 8 -6.972 -3.232 0.895 1.00 0.00 H new ATOM 113 N ARG A 9 -2.315 -3.924 1.549 1.00 0.00 N ATOM 114 CA ARG A 9 -1.466 -3.921 2.756 1.00 0.00 C ATOM 115 C ARG A 9 -0.329 -2.890 2.703 1.00 0.00 C ATOM 116 O ARG A 9 -0.252 -2.010 3.557 1.00 0.00 O ATOM 117 CB ARG A 9 -0.889 -5.310 3.033 1.00 0.00 C ATOM 118 CG ARG A 9 -1.985 -6.267 3.496 1.00 0.00 C ATOM 119 CD ARG A 9 -1.376 -7.362 4.373 1.00 0.00 C ATOM 120 NE ARG A 9 -1.356 -8.663 3.685 1.00 0.00 N ATOM 121 CZ ARG A 9 -0.471 -9.102 2.785 1.00 0.00 C ATOM 122 NH1 ARG A 9 0.557 -8.371 2.372 1.00 0.00 N ATOM 123 NH2 ARG A 9 -0.605 -10.322 2.293 1.00 0.00 N ATOM 0 H ARG A 9 -1.870 -4.359 0.741 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.126 -3.630 3.573 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -0.416 -5.699 2.131 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.113 -5.242 3.795 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -2.746 -5.721 4.054 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -2.481 -6.712 2.633 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -0.360 -7.082 4.651 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -1.948 -7.448 5.297 1.00 0.00 H new ATOM 0 HE ARG A 9 -2.109 -9.308 3.924 1.00 0.00 H new ATOM 0 HH11 ARG A 9 0.697 -7.432 2.744 1.00 0.00 H new ATOM 0 HH12 ARG A 9 1.207 -8.749 1.683 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -1.376 -10.914 2.601 1.00 0.00 H new ATOM 0 HH22 ARG A 9 0.063 -10.671 1.605 1.00 0.00 H new ATOM 137 N TRP A 10 0.495 -2.950 1.658 1.00 0.00 N ATOM 138 CA TRP A 10 1.516 -1.913 1.399 1.00 0.00 C ATOM 139 C TRP A 10 0.922 -0.490 1.276 1.00 0.00 C ATOM 140 O TRP A 10 1.513 0.478 1.761 1.00 0.00 O ATOM 141 CB TRP A 10 2.368 -2.364 0.198 1.00 0.00 C ATOM 142 CG TRP A 10 2.662 -1.277 -0.826 1.00 0.00 C ATOM 143 CD1 TRP A 10 1.999 -1.117 -1.977 1.00 0.00 C ATOM 144 CD2 TRP A 10 3.574 -0.235 -0.719 1.00 0.00 C ATOM 145 NE1 TRP A 10 2.457 -0.022 -2.598 1.00 0.00 N ATOM 146 CE2 TRP A 10 3.416 0.536 -1.858 1.00 0.00 C ATOM 147 CE3 TRP A 10 4.505 0.117 0.248 1.00 0.00 C ATOM 148 CZ2 TRP A 10 4.203 1.661 -2.046 1.00 0.00 C ATOM 149 CZ3 TRP A 10 5.273 1.264 0.078 1.00 0.00 C ATOM 150 CH2 TRP A 10 5.129 2.031 -1.077 1.00 0.00 C ATOM 0 H TRP A 10 0.482 -3.704 0.971 1.00 0.00 H new ATOM 0 HA TRP A 10 2.174 -1.819 2.263 1.00 0.00 H new ATOM 0 HB2 TRP A 10 3.314 -2.757 0.570 1.00 0.00 H new ATOM 0 HB3 TRP A 10 1.856 -3.186 -0.303 1.00 0.00 H new ATOM 0 HD1 TRP A 10 1.219 -1.767 -2.346 1.00 0.00 H new ATOM 0 HE1 TRP A 10 2.124 0.330 -3.496 1.00 0.00 H new ATOM 0 HE3 TRP A 10 4.632 -0.496 1.128 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 4.097 2.250 -2.945 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 5.980 1.560 0.839 1.00 0.00 H new ATOM 0 HH2 TRP A 10 5.737 2.912 -1.219 1.00 0.00 H new ATOM 161 N ALA A 11 -0.325 -0.420 0.805 1.00 0.00 N ATOM 162 CA ALA A 11 -1.104 0.839 0.748 1.00 0.00 C ATOM 163 C ALA A 11 -1.587 1.355 2.120 1.00 0.00 C ATOM 164 O ALA A 11 -2.128 2.454 2.221 1.00 0.00 O ATOM 165 CB ALA A 11 -2.304 0.687 -0.183 1.00 0.00 C ATOM 0 H ALA A 11 -0.832 -1.231 0.450 1.00 0.00 H new ATOM 0 HA ALA A 11 -0.409 1.585 0.363 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -2.863 1.622 -0.211 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.957 0.441 -1.187 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.950 -0.111 0.183 1.00 0.00 H new ATOM 171 N HIS A 12 -1.245 0.618 3.170 1.00 0.00 N ATOM 172 CA HIS A 12 -1.503 1.000 4.572 1.00 0.00 C ATOM 173 C HIS A 12 -0.202 1.326 5.335 1.00 0.00 C ATOM 174 O HIS A 12 -0.203 1.476 6.555 1.00 0.00 O ATOM 175 CB HIS A 12 -2.245 -0.162 5.243 1.00 0.00 C ATOM 176 CG HIS A 12 -3.737 0.096 5.392 1.00 0.00 C ATOM 177 ND1 HIS A 12 -4.381 0.105 6.573 1.00 0.00 N ATOM 178 CD2 HIS A 12 -4.637 0.344 4.443 1.00 0.00 C ATOM 179 CE1 HIS A 12 -5.658 0.366 6.336 1.00 0.00 C ATOM 180 NE2 HIS A 12 -5.821 0.516 5.023 1.00 0.00 N ATOM 0 H HIS A 12 -0.771 -0.281 3.080 1.00 0.00 H new ATOM 0 HA HIS A 12 -2.105 1.908 4.592 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -2.095 -1.069 4.657 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -1.813 -0.343 6.227 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -4.439 0.397 3.383 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -6.435 0.444 7.082 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -6.698 0.726 4.547 1.00 0.00 H new ATOM 189 N TYR A 13 0.875 1.501 4.572 1.00 0.00 N ATOM 190 CA TYR A 13 2.217 1.808 5.103 1.00 0.00 C ATOM 191 C TYR A 13 2.742 3.136 4.536 1.00 0.00 C ATOM 192 O TYR A 13 2.815 4.146 5.236 1.00 0.00 O ATOM 193 CB TYR A 13 3.140 0.648 4.726 1.00 0.00 C ATOM 194 CG TYR A 13 4.135 0.380 5.847 1.00 0.00 C ATOM 195 CD1 TYR A 13 3.738 -0.456 6.880 1.00 0.00 C ATOM 196 CD2 TYR A 13 5.420 0.909 5.818 1.00 0.00 C ATOM 197 CE1 TYR A 13 4.630 -0.787 7.886 1.00 0.00 C ATOM 198 CE2 TYR A 13 6.316 0.576 6.824 1.00 0.00 C ATOM 199 CZ TYR A 13 5.915 -0.262 7.857 1.00 0.00 C ATOM 200 OH TYR A 13 6.785 -0.558 8.858 1.00 0.00 O ATOM 0 H TYR A 13 0.848 1.434 3.555 1.00 0.00 H new ATOM 0 HA TYR A 13 2.177 1.921 6.186 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.550 -0.248 4.532 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.674 0.883 3.805 1.00 0.00 H new ATOM 0 HD1 TYR A 13 2.732 -0.849 6.900 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.718 1.573 5.020 1.00 0.00 H new ATOM 0 HE1 TYR A 13 4.329 -1.447 8.686 1.00 0.00 H new ATOM 0 HE2 TYR A 13 7.322 0.967 6.804 1.00 0.00 H new ATOM 0 HH TYR A 13 7.642 -0.114 8.689 1.00 0.00 H new