USER MOD reduce.3.24.130724 H: found=0, std=0, add=81, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 80 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 LEU N :NH3+ -145:sc= -0.0755 (180deg=-0.995) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 6 HIS : no HD1:sc= -0.512 X(o=-0.51,f=-0.25) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 3.177 5.747 -2.469 1.00 0.00 N ATOM 2 CA LEU A 1 1.689 5.724 -2.582 1.00 0.00 C ATOM 3 C LEU A 1 1.210 4.282 -2.724 1.00 0.00 C ATOM 4 O LEU A 1 0.213 3.882 -2.122 1.00 0.00 O ATOM 5 CB LEU A 1 1.256 6.533 -3.810 1.00 0.00 C ATOM 6 CG LEU A 1 0.874 7.950 -3.380 1.00 0.00 C ATOM 7 CD1 LEU A 1 2.125 8.830 -3.351 1.00 0.00 C ATOM 8 CD2 LEU A 1 -0.132 8.530 -4.377 1.00 0.00 C ATOM 0 H1 LEU A 1 3.465 6.512 -1.826 1.00 0.00 H new ATOM 0 H2 LEU A 1 3.511 4.836 -2.095 1.00 0.00 H new ATOM 0 H3 LEU A 1 3.594 5.909 -3.408 1.00 0.00 H new ATOM 0 HA LEU A 1 1.250 6.164 -1.686 1.00 0.00 H new ATOM 0 HB2 LEU A 1 2.066 6.569 -4.539 1.00 0.00 H new ATOM 0 HB3 LEU A 1 0.410 6.049 -4.297 1.00 0.00 H new ATOM 0 HG LEU A 1 0.428 7.920 -2.386 1.00 0.00 H new ATOM 0 HD11 LEU A 1 1.852 9.840 -3.045 1.00 0.00 H new ATOM 0 HD12 LEU A 1 2.844 8.417 -2.643 1.00 0.00 H new ATOM 0 HD13 LEU A 1 2.571 8.861 -4.345 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -0.405 9.540 -4.072 1.00 0.00 H new ATOM 0 HD22 LEU A 1 0.316 8.560 -5.370 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -1.024 7.904 -4.400 1.00 0.00 H new ATOM 22 N GLY A 2 1.933 3.505 -3.525 1.00 0.00 N ATOM 23 CA GLY A 2 1.573 2.104 -3.737 1.00 0.00 C ATOM 24 C GLY A 2 1.629 1.333 -2.422 1.00 0.00 C ATOM 25 O GLY A 2 2.473 1.599 -1.567 1.00 0.00 O ATOM 0 H GLY A 2 2.762 3.815 -4.033 1.00 0.00 H new ATOM 0 HA2 GLY A 2 0.571 2.040 -4.160 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.253 1.653 -4.459 1.00 0.00 H new ATOM 29 N ALA A 3 0.717 0.377 -2.267 1.00 0.00 N ATOM 30 CA ALA A 3 0.672 -0.424 -1.046 1.00 0.00 C ATOM 31 C ALA A 3 1.969 -1.202 -0.867 1.00 0.00 C ATOM 32 O ALA A 3 2.920 -1.041 -1.633 1.00 0.00 O ATOM 33 CB ALA A 3 -0.489 -1.417 -1.087 1.00 0.00 C ATOM 0 H ALA A 3 0.008 0.140 -2.961 1.00 0.00 H new ATOM 0 HA ALA A 3 0.534 0.263 -0.211 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -0.501 -2.001 -0.167 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -1.429 -0.874 -1.184 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -0.366 -2.085 -1.939 1.00 0.00 H new ATOM 39 N SER A 4 1.990 -2.052 0.155 1.00 0.00 N ATOM 40 CA SER A 4 3.167 -2.865 0.445 1.00 0.00 C ATOM 41 C SER A 4 4.349 -1.982 0.803 1.00 0.00 C ATOM 42 O SER A 4 4.715 -1.065 0.069 1.00 0.00 O ATOM 43 CB SER A 4 3.536 -3.743 -0.752 1.00 0.00 C ATOM 44 OG SER A 4 2.435 -4.581 -1.077 1.00 0.00 O ATOM 0 H SER A 4 1.208 -2.196 0.794 1.00 0.00 H new ATOM 0 HA SER A 4 2.925 -3.507 1.292 1.00 0.00 H new ATOM 0 HB2 SER A 4 3.799 -3.120 -1.607 1.00 0.00 H new ATOM 0 HB3 SER A 4 4.412 -4.348 -0.517 1.00 0.00 H new ATOM 0 HG SER A 4 2.668 -5.144 -1.845 1.00 0.00 H new ATOM 50 N TRP A 5 4.933 -2.270 1.957 1.00 0.00 N ATOM 51 CA TRP A 5 6.070 -1.495 2.431 1.00 0.00 C ATOM 52 C TRP A 5 7.364 -2.295 2.339 1.00 0.00 C ATOM 53 O TRP A 5 7.364 -3.526 2.318 1.00 0.00 O ATOM 54 CB TRP A 5 5.853 -1.071 3.885 1.00 0.00 C ATOM 55 CG TRP A 5 6.410 0.297 4.080 1.00 0.00 C ATOM 56 CD1 TRP A 5 5.880 1.422 3.562 1.00 0.00 C ATOM 57 CD2 TRP A 5 7.596 0.698 4.819 1.00 0.00 C ATOM 58 NE1 TRP A 5 6.664 2.500 3.941 1.00 0.00 N ATOM 59 CE2 TRP A 5 7.737 2.101 4.718 1.00 0.00 C ATOM 60 CE3 TRP A 5 8.551 -0.015 5.562 1.00 0.00 C ATOM 61 CZ2 TRP A 5 8.795 2.773 5.334 1.00 0.00 C ATOM 62 CZ3 TRP A 5 9.614 0.656 6.183 1.00 0.00 C ATOM 63 CH2 TRP A 5 9.737 2.048 6.069 1.00 0.00 C ATOM 0 H TRP A 5 4.642 -3.026 2.577 1.00 0.00 H new ATOM 0 HA TRP A 5 6.154 -0.614 1.794 1.00 0.00 H new ATOM 0 HB2 TRP A 5 4.790 -1.082 4.126 1.00 0.00 H new ATOM 0 HB3 TRP A 5 6.340 -1.775 4.559 1.00 0.00 H new ATOM 0 HD1 TRP A 5 4.990 1.475 2.952 1.00 0.00 H new ATOM 0 HE1 TRP A 5 6.474 3.467 3.680 1.00 0.00 H new ATOM 0 HE3 TRP A 5 8.466 -1.088 5.656 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 8.885 3.845 5.243 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 10.342 0.097 6.752 1.00 0.00 H new ATOM 0 HH2 TRP A 5 10.559 2.559 6.549 1.00 0.00 H new ATOM 74 N HIS A 6 8.470 -1.560 2.300 1.00 0.00 N ATOM 75 CA HIS A 6 9.793 -2.166 2.225 1.00 0.00 C ATOM 76 C HIS A 6 10.812 -1.215 2.847 1.00 0.00 C ATOM 77 O HIS A 6 11.606 -1.601 3.705 1.00 0.00 O ATOM 78 CB HIS A 6 10.174 -2.453 0.763 1.00 0.00 C ATOM 79 CG HIS A 6 10.450 -3.923 0.582 1.00 0.00 C ATOM 80 ND1 HIS A 6 11.335 -4.399 -0.372 1.00 0.00 N ATOM 81 CD2 HIS A 6 9.965 -5.031 1.231 1.00 0.00 C ATOM 82 CE1 HIS A 6 11.355 -5.741 -0.272 1.00 0.00 C ATOM 83 NE2 HIS A 6 10.538 -6.179 0.690 1.00 0.00 N ATOM 0 H HIS A 6 8.476 -0.540 2.319 1.00 0.00 H new ATOM 0 HA HIS A 6 9.785 -3.110 2.770 1.00 0.00 H new ATOM 0 HB2 HIS A 6 9.367 -2.142 0.100 1.00 0.00 H new ATOM 0 HB3 HIS A 6 11.054 -1.873 0.487 1.00 0.00 H new ATOM 0 HD2 HIS A 6 9.248 -5.015 2.038 1.00 0.00 H new ATOM 0 HE1 HIS A 6 11.958 -6.386 -0.894 1.00 0.00 H new ATOM 0 HE2 HIS A 6 10.370 -7.146 0.968 1.00 0.00 H new ATOM 91 N ARG A 7 10.759 0.042 2.406 1.00 0.00 N ATOM 92 CA ARG A 7 11.659 1.083 2.913 1.00 0.00 C ATOM 93 C ARG A 7 11.557 2.336 2.035 1.00 0.00 C ATOM 94 O ARG A 7 11.227 2.243 0.853 1.00 0.00 O ATOM 95 CB ARG A 7 13.122 0.605 2.938 1.00 0.00 C ATOM 96 CG ARG A 7 13.521 0.252 4.373 1.00 0.00 C ATOM 97 CD ARG A 7 14.511 -0.915 4.357 1.00 0.00 C ATOM 98 NE ARG A 7 14.973 -1.219 5.713 1.00 0.00 N ATOM 99 CZ ARG A 7 15.571 -2.380 6.018 1.00 0.00 C ATOM 100 NH1 ARG A 7 15.765 -3.305 5.108 1.00 0.00 N ATOM 101 NH2 ARG A 7 15.964 -2.595 7.244 1.00 0.00 N ATOM 0 H ARG A 7 10.101 0.366 1.697 1.00 0.00 H new ATOM 0 HA ARG A 7 11.353 1.313 3.934 1.00 0.00 H new ATOM 0 HB2 ARG A 7 13.242 -0.264 2.292 1.00 0.00 H new ATOM 0 HB3 ARG A 7 13.777 1.385 2.549 1.00 0.00 H new ATOM 0 HG2 ARG A 7 13.971 1.117 4.860 1.00 0.00 H new ATOM 0 HG3 ARG A 7 12.637 -0.015 4.952 1.00 0.00 H new ATOM 0 HD2 ARG A 7 14.037 -1.795 3.923 1.00 0.00 H new ATOM 0 HD3 ARG A 7 15.363 -0.667 3.724 1.00 0.00 H new ATOM 0 HE ARG A 7 14.836 -0.526 6.449 1.00 0.00 H new ATOM 0 HH11 ARG A 7 15.459 -3.148 4.148 1.00 0.00 H new ATOM 0 HH12 ARG A 7 16.222 -4.181 5.361 1.00 0.00 H new ATOM 0 HH21 ARG A 7 15.815 -1.883 7.959 1.00 0.00 H new ATOM 0 HH22 ARG A 7 16.420 -3.475 7.487 1.00 0.00 H new ATOM 115 N PRO A 8 11.839 3.524 2.597 1.00 0.00 N ATOM 116 CA PRO A 8 11.770 4.783 1.836 1.00 0.00 C ATOM 117 C PRO A 8 13.039 5.058 1.038 1.00 0.00 C ATOM 118 O PRO A 8 13.672 6.105 1.180 1.00 0.00 O ATOM 119 CB PRO A 8 11.586 5.816 2.936 1.00 0.00 C ATOM 120 CG PRO A 8 12.146 5.211 4.220 1.00 0.00 C ATOM 121 CD PRO A 8 12.238 3.696 4.014 1.00 0.00 C ATOM 0 HA PRO A 8 10.978 4.778 1.087 1.00 0.00 H new ATOM 0 HB2 PRO A 8 12.107 6.740 2.687 1.00 0.00 H new ATOM 0 HB3 PRO A 8 10.532 6.067 3.056 1.00 0.00 H new ATOM 0 HG2 PRO A 8 13.128 5.628 4.443 1.00 0.00 H new ATOM 0 HG3 PRO A 8 11.501 5.444 5.067 1.00 0.00 H new ATOM 0 HD2 PRO A 8 13.247 3.325 4.197 1.00 0.00 H new ATOM 0 HD3 PRO A 8 11.573 3.156 4.688 1.00 0.00 H new ATOM 129 N ASP A 9 13.397 4.100 0.197 1.00 0.00 N ATOM 130 CA ASP A 9 14.592 4.230 -0.633 1.00 0.00 C ATOM 131 C ASP A 9 14.420 5.368 -1.634 1.00 0.00 C ATOM 132 O ASP A 9 13.534 5.336 -2.486 1.00 0.00 O ATOM 133 CB ASP A 9 14.857 2.930 -1.396 1.00 0.00 C ATOM 134 CG ASP A 9 15.635 1.967 -0.506 1.00 0.00 C ATOM 135 OD1 ASP A 9 16.660 2.373 0.018 1.00 0.00 O ATOM 136 OD2 ASP A 9 15.197 0.839 -0.363 1.00 0.00 O ATOM 0 H ASP A 9 12.883 3.228 0.069 1.00 0.00 H new ATOM 0 HA ASP A 9 15.437 4.445 0.021 1.00 0.00 H new ATOM 0 HB2 ASP A 9 13.914 2.477 -1.703 1.00 0.00 H new ATOM 0 HB3 ASP A 9 15.421 3.138 -2.305 1.00 0.00 H new ATOM 141 N LYS A 10 15.282 6.375 -1.520 1.00 0.00 N ATOM 142 CA LYS A 10 15.220 7.524 -2.421 1.00 0.00 C ATOM 143 C LYS A 10 16.365 7.474 -3.427 1.00 0.00 C ATOM 144 O LYS A 10 17.497 7.666 -3.015 1.00 0.00 O ATOM 145 CB LYS A 10 15.305 8.833 -1.632 1.00 0.00 C ATOM 146 CG LYS A 10 14.261 8.828 -0.512 1.00 0.00 C ATOM 147 CD LYS A 10 13.996 10.262 -0.048 1.00 0.00 C ATOM 148 CE LYS A 10 13.762 10.278 1.466 1.00 0.00 C ATOM 149 NZ LYS A 10 15.058 10.508 2.166 1.00 0.00 N ATOM 150 OXT LYS A 10 16.095 7.243 -4.594 1.00 0.00 O ATOM 0 H LYS A 10 16.024 6.420 -0.821 1.00 0.00 H new ATOM 0 HA LYS A 10 14.268 7.483 -2.951 1.00 0.00 H new ATOM 0 HB2 LYS A 10 16.304 8.951 -1.211 1.00 0.00 H new ATOM 0 HB3 LYS A 10 15.136 9.681 -2.296 1.00 0.00 H new ATOM 0 HG2 LYS A 10 13.336 8.373 -0.866 1.00 0.00 H new ATOM 0 HG3 LYS A 10 14.613 8.224 0.324 1.00 0.00 H new ATOM 0 HD2 LYS A 10 14.843 10.899 -0.302 1.00 0.00 H new ATOM 0 HD3 LYS A 10 13.126 10.667 -0.565 1.00 0.00 H new ATOM 0 HE2 LYS A 10 13.051 11.062 1.727 1.00 0.00 H new ATOM 0 HE3 LYS A 10 13.325 9.332 1.787 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 14.900 10.519 3.194 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 15.722 9.745 1.926 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 15.457 11.421 1.867 1.00 0.00 H new TER 164 LYS A 10