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 -18:sc= 0.709 USER MOD Single : A 8 THR OG1 : rot 83:sc= 1.01 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 -2.305 -9.869 -6.030 1.00 0.00 N ATOM 27 CA LEU A 3 -1.604 -8.564 -5.975 1.00 0.00 C ATOM 28 C LEU A 3 -2.490 -7.412 -5.470 1.00 0.00 C ATOM 29 O LEU A 3 -2.063 -6.633 -4.620 1.00 0.00 O ATOM 30 CB LEU A 3 -0.956 -8.177 -7.312 1.00 0.00 C ATOM 31 CG LEU A 3 -1.956 -7.829 -8.422 1.00 0.00 C ATOM 32 CD1 LEU A 3 -1.374 -6.722 -9.298 1.00 0.00 C ATOM 33 CD2 LEU A 3 -2.285 -9.058 -9.273 1.00 0.00 C ATOM 0 HA LEU A 3 -0.812 -8.716 -5.242 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -0.299 -7.322 -7.150 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -0.328 -9.002 -7.650 1.00 0.00 H new ATOM 0 HG LEU A 3 -2.882 -7.484 -7.962 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -2.083 -6.473 -10.088 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -1.184 -5.838 -8.689 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -0.440 -7.064 -9.743 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -2.996 -8.782 -10.052 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -1.372 -9.437 -9.733 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -2.721 -9.832 -8.641 1.00 0.00 H new ATOM 45 N ALA A 4 -3.773 -7.462 -5.837 1.00 0.00 N ATOM 46 CA ALA A 4 -4.798 -6.516 -5.352 1.00 0.00 C ATOM 47 C ALA A 4 -4.873 -6.463 -3.813 1.00 0.00 C ATOM 48 O ALA A 4 -5.008 -5.382 -3.259 1.00 0.00 O ATOM 49 CB ALA A 4 -6.160 -6.881 -5.948 1.00 0.00 C ATOM 0 H ALA A 4 -4.139 -8.162 -6.483 1.00 0.00 H new ATOM 0 HA ALA A 4 -4.510 -5.518 -5.683 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -6.914 -6.181 -5.588 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -6.107 -6.830 -7.035 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -6.430 -7.893 -5.645 1.00 0.00 H new ATOM 55 N SER A 5 -4.495 -7.576 -3.180 1.00 0.00 N ATOM 56 CA SER A 5 -4.385 -7.724 -1.713 1.00 0.00 C ATOM 57 C SER A 5 -3.018 -7.244 -1.193 1.00 0.00 C ATOM 58 O SER A 5 -2.953 -6.459 -0.255 1.00 0.00 O ATOM 59 CB SER A 5 -4.593 -9.190 -1.315 1.00 0.00 C ATOM 60 OG SER A 5 -4.319 -9.378 0.075 1.00 0.00 O ATOM 0 H SER A 5 -4.248 -8.429 -3.682 1.00 0.00 H new ATOM 0 HA SER A 5 -5.159 -7.103 -1.262 1.00 0.00 H new ATOM 0 HB2 SER A 5 -5.618 -9.490 -1.533 1.00 0.00 H new ATOM 0 HB3 SER A 5 -3.941 -9.830 -1.909 1.00 0.00 H new ATOM 0 HG SER A 5 -4.458 -10.319 0.312 1.00 0.00 H new ATOM 66 N THR A 6 -1.940 -7.629 -1.878 1.00 0.00 N ATOM 67 CA THR A 6 -0.560 -7.171 -1.564 1.00 0.00 C ATOM 68 C THR A 6 -0.408 -5.635 -1.560 1.00 0.00 C ATOM 69 O THR A 6 0.352 -5.074 -0.770 1.00 0.00 O ATOM 70 CB THR A 6 0.490 -7.800 -2.500 1.00 0.00 C ATOM 71 OG1 THR A 6 0.368 -7.293 -3.832 1.00 0.00 O ATOM 72 CG2 THR A 6 0.416 -9.333 -2.506 1.00 0.00 C ATOM 0 H THR A 6 -1.986 -8.269 -2.671 1.00 0.00 H new ATOM 0 HA THR A 6 -0.376 -7.519 -0.547 1.00 0.00 H new ATOM 0 HB THR A 6 1.467 -7.517 -2.107 1.00 0.00 H new ATOM 0 HG1 THR A 6 -0.513 -6.878 -3.945 1.00 0.00 H new ATOM 0 HG21 THR A 6 1.175 -9.731 -3.180 1.00 0.00 H new ATOM 0 HG22 THR A 6 0.592 -9.710 -1.498 1.00 0.00 H new ATOM 0 HG23 THR A 6 -0.571 -9.648 -2.844 1.00 0.00 H new ATOM 80 N LEU A 7 -1.291 -4.979 -2.318 1.00 0.00 N ATOM 81 CA LEU A 7 -1.427 -3.512 -2.379 1.00 0.00 C ATOM 82 C LEU A 7 -2.520 -2.946 -1.452 1.00 0.00 C ATOM 83 O LEU A 7 -2.744 -1.742 -1.441 1.00 0.00 O ATOM 84 CB LEU A 7 -1.726 -3.101 -3.826 1.00 0.00 C ATOM 85 CG LEU A 7 -0.488 -3.189 -4.721 1.00 0.00 C ATOM 86 CD1 LEU A 7 -0.779 -4.050 -5.949 1.00 0.00 C ATOM 87 CD2 LEU A 7 -0.065 -1.784 -5.158 1.00 0.00 C ATOM 0 H LEU A 7 -1.952 -5.463 -2.925 1.00 0.00 H new ATOM 0 HA LEU A 7 -0.483 -3.094 -2.030 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -2.510 -3.742 -4.229 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -2.110 -2.081 -3.840 1.00 0.00 H new ATOM 0 HG LEU A 7 0.322 -3.650 -4.156 1.00 0.00 H new ATOM 0 HD11 LEU A 7 0.111 -4.103 -6.576 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -1.059 -5.054 -5.631 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -1.597 -3.608 -6.518 1.00 0.00 H new ATOM 0 HD21 LEU A 7 0.817 -1.851 -5.795 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -0.878 -1.315 -5.712 1.00 0.00 H new ATOM 0 HD23 LEU A 7 0.168 -1.184 -4.278 1.00 0.00 H new ATOM 99 N THR A 8 -3.067 -3.788 -0.582 1.00 0.00 N ATOM 100 CA THR A 8 -4.048 -3.429 0.470 1.00 0.00 C ATOM 101 C THR A 8 -3.378 -3.423 1.861 1.00 0.00 C ATOM 102 O THR A 8 -3.909 -2.867 2.820 1.00 0.00 O ATOM 103 CB THR A 8 -5.249 -4.397 0.383 1.00 0.00 C ATOM 104 OG1 THR A 8 -5.846 -4.222 -0.901 1.00 0.00 O ATOM 105 CG2 THR A 8 -6.338 -4.206 1.444 1.00 0.00 C ATOM 0 H THR A 8 -2.839 -4.782 -0.579 1.00 0.00 H new ATOM 0 HA THR A 8 -4.421 -2.417 0.312 1.00 0.00 H new ATOM 0 HB THR A 8 -4.847 -5.395 0.556 1.00 0.00 H new ATOM 0 HG1 THR A 8 -5.361 -4.757 -1.563 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.131 -4.938 1.288 1.00 0.00 H new ATOM 0 HG22 THR A 8 -5.908 -4.344 2.436 1.00 0.00 H new ATOM 0 HG23 THR A 8 -6.751 -3.201 1.364 1.00 0.00 H new ATOM 113 N ARG A 9 -2.172 -3.988 1.938 1.00 0.00 N ATOM 114 CA ARG A 9 -1.360 -3.997 3.173 1.00 0.00 C ATOM 115 C ARG A 9 -0.201 -2.997 3.122 1.00 0.00 C ATOM 116 O ARG A 9 -0.128 -2.108 3.966 1.00 0.00 O ATOM 117 CB ARG A 9 -0.780 -5.372 3.505 1.00 0.00 C ATOM 118 CG ARG A 9 -1.834 -6.425 3.845 1.00 0.00 C ATOM 119 CD ARG A 9 -2.235 -7.206 2.595 1.00 0.00 C ATOM 120 NE ARG A 9 -2.417 -8.618 2.967 1.00 0.00 N ATOM 121 CZ ARG A 9 -1.445 -9.522 3.119 1.00 0.00 C ATOM 122 NH1 ARG A 9 -0.170 -9.250 2.871 1.00 0.00 N ATOM 123 NH2 ARG A 9 -1.751 -10.745 3.525 1.00 0.00 N ATOM 0 H ARG A 9 -1.723 -4.455 1.150 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.063 -3.709 3.954 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -0.192 -5.722 2.656 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.095 -5.273 4.347 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -1.443 -7.109 4.598 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -2.711 -5.943 4.277 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -3.157 -6.803 2.175 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -1.467 -7.112 1.827 1.00 0.00 H new ATOM 0 HE ARG A 9 -3.373 -8.936 3.123 1.00 0.00 H new ATOM 0 HH11 ARG A 9 0.100 -8.320 2.551 1.00 0.00 H new ATOM 0 HH12 ARG A 9 0.540 -9.971 3.001 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -2.722 -10.990 3.719 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -1.016 -11.442 3.644 1.00 0.00 H new ATOM 137 N TRP A 10 0.633 -3.073 2.084 1.00 0.00 N ATOM 138 CA TRP A 10 1.718 -2.091 1.870 1.00 0.00 C ATOM 139 C TRP A 10 1.186 -0.649 1.716 1.00 0.00 C ATOM 140 O TRP A 10 1.785 0.299 2.228 1.00 0.00 O ATOM 141 CB TRP A 10 2.602 -2.582 0.713 1.00 0.00 C ATOM 142 CG TRP A 10 2.977 -1.507 -0.310 1.00 0.00 C ATOM 143 CD1 TRP A 10 2.331 -1.304 -1.461 1.00 0.00 C ATOM 144 CD2 TRP A 10 3.949 -0.532 -0.187 1.00 0.00 C ATOM 145 NE1 TRP A 10 2.864 -0.239 -2.070 1.00 0.00 N ATOM 146 CE2 TRP A 10 3.845 0.257 -1.329 1.00 0.00 C ATOM 147 CE3 TRP A 10 4.891 -0.237 0.789 1.00 0.00 C ATOM 148 CZ2 TRP A 10 4.700 1.336 -1.502 1.00 0.00 C ATOM 149 CZ3 TRP A 10 5.725 0.869 0.627 1.00 0.00 C ATOM 150 CH2 TRP A 10 5.635 1.646 -0.514 1.00 0.00 C ATOM 0 H TRP A 10 0.585 -3.802 1.373 1.00 0.00 H new ATOM 0 HA TRP A 10 2.348 -2.028 2.757 1.00 0.00 H new ATOM 0 HB2 TRP A 10 3.517 -3.004 1.128 1.00 0.00 H new ATOM 0 HB3 TRP A 10 2.084 -3.390 0.196 1.00 0.00 H new ATOM 0 HD1 TRP A 10 1.514 -1.901 -1.838 1.00 0.00 H new ATOM 0 HE1 TRP A 10 2.561 0.135 -2.969 1.00 0.00 H new ATOM 0 HE3 TRP A 10 4.977 -0.859 1.667 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 4.642 1.934 -2.399 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 6.443 1.119 1.394 1.00 0.00 H new ATOM 0 HH2 TRP A 10 6.290 2.495 -0.640 1.00 0.00 H new ATOM 161 N ALA A 11 -0.039 -0.546 1.197 1.00 0.00 N ATOM 162 CA ALA A 11 -0.779 0.729 1.112 1.00 0.00 C ATOM 163 C ALA A 11 -1.388 1.188 2.455 1.00 0.00 C ATOM 164 O ALA A 11 -2.180 2.122 2.499 1.00 0.00 O ATOM 165 CB ALA A 11 -1.880 0.624 0.060 1.00 0.00 C ATOM 0 H ALA A 11 -0.553 -1.343 0.821 1.00 0.00 H new ATOM 0 HA ALA A 11 -0.047 1.485 0.829 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -2.421 1.569 0.004 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.436 0.402 -0.910 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.570 -0.174 0.334 1.00 0.00 H new ATOM 171 N HIS A 12 -0.988 0.528 3.535 1.00 0.00 N ATOM 172 CA HIS A 12 -1.290 0.935 4.922 1.00 0.00 C ATOM 173 C HIS A 12 -0.017 1.288 5.723 1.00 0.00 C ATOM 174 O HIS A 12 -0.082 1.567 6.917 1.00 0.00 O ATOM 175 CB HIS A 12 -2.056 -0.202 5.602 1.00 0.00 C ATOM 176 CG HIS A 12 -3.555 0.097 5.779 1.00 0.00 C ATOM 177 ND1 HIS A 12 -4.189 -0.014 6.938 1.00 0.00 N ATOM 178 CD2 HIS A 12 -4.429 0.462 4.853 1.00 0.00 C ATOM 179 CE1 HIS A 12 -5.474 0.299 6.729 1.00 0.00 C ATOM 180 NE2 HIS A 12 -5.621 0.591 5.445 1.00 0.00 N ATOM 0 H HIS A 12 -0.432 -0.325 3.481 1.00 0.00 H new ATOM 0 HA HIS A 12 -1.895 1.841 4.895 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -1.941 -1.112 5.013 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -1.613 -0.396 6.579 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -4.217 0.626 3.807 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -6.254 0.311 7.476 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -6.491 0.866 4.988 1.00 0.00 H new ATOM 189 N TYR A 13 1.107 1.345 5.009 1.00 0.00 N ATOM 190 CA TYR A 13 2.434 1.707 5.548 1.00 0.00 C ATOM 191 C TYR A 13 2.885 3.078 5.018 1.00 0.00 C ATOM 192 O TYR A 13 2.586 4.121 5.599 1.00 0.00 O ATOM 193 CB TYR A 13 3.443 0.620 5.156 1.00 0.00 C ATOM 194 CG TYR A 13 3.399 -0.573 6.090 1.00 0.00 C ATOM 195 CD1 TYR A 13 2.568 -1.650 5.821 1.00 0.00 C ATOM 196 CD2 TYR A 13 4.274 -0.601 7.166 1.00 0.00 C ATOM 197 CE1 TYR A 13 2.613 -2.773 6.635 1.00 0.00 C ATOM 198 CE2 TYR A 13 4.324 -1.722 7.977 1.00 0.00 C ATOM 199 CZ TYR A 13 3.485 -2.796 7.715 1.00 0.00 C ATOM 200 OH TYR A 13 3.500 -3.865 8.553 1.00 0.00 O ATOM 0 H TYR A 13 1.129 1.136 4.011 1.00 0.00 H new ATOM 0 HA TYR A 13 2.375 1.777 6.634 1.00 0.00 H new ATOM 0 HB2 TYR A 13 3.239 0.289 4.138 1.00 0.00 H new ATOM 0 HB3 TYR A 13 4.448 1.043 5.158 1.00 0.00 H new ATOM 0 HD1 TYR A 13 1.889 -1.615 4.982 1.00 0.00 H new ATOM 0 HD2 TYR A 13 4.912 0.246 7.370 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.976 -3.621 6.430 1.00 0.00 H new ATOM 0 HE2 TYR A 13 5.012 -1.760 8.809 1.00 0.00 H new ATOM 0 HH TYR A 13 4.168 -3.721 9.255 1.00 0.00 H new