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+ 135:sc= -0.371 (180deg=-1.86!) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 6 HIS : no HD1:sc= -0.569 X(o=-0.57,f=-0.22) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 0.429 7.744 1.940 1.00 0.00 N ATOM 2 CA LEU A 1 -0.415 6.520 1.806 1.00 0.00 C ATOM 3 C LEU A 1 0.302 5.331 2.439 1.00 0.00 C ATOM 4 O LEU A 1 1.428 5.453 2.924 1.00 0.00 O ATOM 5 CB LEU A 1 -0.680 6.231 0.324 1.00 0.00 C ATOM 6 CG LEU A 1 0.648 6.127 -0.431 1.00 0.00 C ATOM 7 CD1 LEU A 1 1.069 4.659 -0.525 1.00 0.00 C ATOM 8 CD2 LEU A 1 0.477 6.698 -1.841 1.00 0.00 C ATOM 0 H1 LEU A 1 0.441 8.258 1.036 1.00 0.00 H new ATOM 0 H2 LEU A 1 0.035 8.358 2.682 1.00 0.00 H new ATOM 0 H3 LEU A 1 1.399 7.470 2.196 1.00 0.00 H new ATOM 0 HA LEU A 1 -1.365 6.683 2.315 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -1.241 5.302 0.220 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -1.292 7.023 -0.106 1.00 0.00 H new ATOM 0 HG LEU A 1 1.414 6.691 0.101 1.00 0.00 H new ATOM 0 HD11 LEU A 1 2.014 4.585 -1.063 1.00 0.00 H new ATOM 0 HD12 LEU A 1 1.189 4.250 0.478 1.00 0.00 H new ATOM 0 HD13 LEU A 1 0.304 4.094 -1.058 1.00 0.00 H new ATOM 0 HD21 LEU A 1 1.421 6.625 -2.380 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -0.289 6.133 -2.372 1.00 0.00 H new ATOM 0 HD23 LEU A 1 0.176 7.744 -1.776 1.00 0.00 H new ATOM 22 N GLY A 2 -0.364 4.179 2.432 1.00 0.00 N ATOM 23 CA GLY A 2 0.216 2.969 3.010 1.00 0.00 C ATOM 24 C GLY A 2 0.825 2.086 1.927 1.00 0.00 C ATOM 25 O GLY A 2 2.015 2.182 1.623 1.00 0.00 O ATOM 0 H GLY A 2 -1.296 4.058 2.037 1.00 0.00 H new ATOM 0 HA2 GLY A 2 0.982 3.240 3.737 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -0.552 2.414 3.548 1.00 0.00 H new ATOM 29 N ALA A 3 -0.005 1.221 1.347 1.00 0.00 N ATOM 30 CA ALA A 3 0.459 0.317 0.294 1.00 0.00 C ATOM 31 C ALA A 3 1.563 -0.596 0.822 1.00 0.00 C ATOM 32 O ALA A 3 1.941 -0.524 1.992 1.00 0.00 O ATOM 33 CB ALA A 3 0.996 1.109 -0.899 1.00 0.00 C ATOM 0 H ALA A 3 -0.992 1.126 1.584 1.00 0.00 H new ATOM 0 HA ALA A 3 -0.391 -0.286 -0.026 1.00 0.00 H new ATOM 0 HB1 ALA A 3 1.336 0.418 -1.671 1.00 0.00 H new ATOM 0 HB2 ALA A 3 0.205 1.742 -1.301 1.00 0.00 H new ATOM 0 HB3 ALA A 3 1.830 1.732 -0.576 1.00 0.00 H new ATOM 39 N SER A 4 2.077 -1.455 -0.055 1.00 0.00 N ATOM 40 CA SER A 4 3.139 -2.378 0.330 1.00 0.00 C ATOM 41 C SER A 4 4.386 -1.605 0.722 1.00 0.00 C ATOM 42 O SER A 4 4.805 -0.675 0.033 1.00 0.00 O ATOM 43 CB SER A 4 3.476 -3.325 -0.821 1.00 0.00 C ATOM 44 OG SER A 4 2.275 -3.875 -1.345 1.00 0.00 O ATOM 0 H SER A 4 1.778 -1.531 -1.027 1.00 0.00 H new ATOM 0 HA SER A 4 2.788 -2.963 1.180 1.00 0.00 H new ATOM 0 HB2 SER A 4 4.015 -2.789 -1.602 1.00 0.00 H new ATOM 0 HB3 SER A 4 4.132 -4.122 -0.471 1.00 0.00 H new ATOM 0 HG SER A 4 2.488 -4.482 -2.085 1.00 0.00 H new ATOM 50 N TRP A 5 4.961 -1.992 1.852 1.00 0.00 N ATOM 51 CA TRP A 5 6.152 -1.319 2.350 1.00 0.00 C ATOM 52 C TRP A 5 7.397 -2.187 2.192 1.00 0.00 C ATOM 53 O TRP A 5 7.325 -3.358 1.821 1.00 0.00 O ATOM 54 CB TRP A 5 5.977 -0.969 3.829 1.00 0.00 C ATOM 55 CG TRP A 5 6.639 0.339 4.100 1.00 0.00 C ATOM 56 CD1 TRP A 5 6.196 1.531 3.655 1.00 0.00 C ATOM 57 CD2 TRP A 5 7.854 0.601 4.853 1.00 0.00 C ATOM 58 NE1 TRP A 5 7.063 2.519 4.090 1.00 0.00 N ATOM 59 CE2 TRP A 5 8.104 1.993 4.834 1.00 0.00 C ATOM 60 CE3 TRP A 5 8.753 -0.226 5.544 1.00 0.00 C ATOM 61 CZ2 TRP A 5 9.212 2.544 5.480 1.00 0.00 C ATOM 62 CZ3 TRP A 5 9.867 0.323 6.195 1.00 0.00 C ATOM 63 CH2 TRP A 5 10.097 1.705 6.164 1.00 0.00 C ATOM 0 H TRP A 5 4.627 -2.759 2.435 1.00 0.00 H new ATOM 0 HA TRP A 5 6.284 -0.412 1.761 1.00 0.00 H new ATOM 0 HB2 TRP A 5 4.918 -0.914 4.080 1.00 0.00 H new ATOM 0 HB3 TRP A 5 6.413 -1.748 4.454 1.00 0.00 H new ATOM 0 HD1 TRP A 5 5.310 1.690 3.057 1.00 0.00 H new ATOM 0 HE1 TRP A 5 6.948 3.512 3.887 1.00 0.00 H new ATOM 0 HE3 TRP A 5 8.586 -1.293 5.575 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 9.384 3.610 5.452 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 10.552 -0.323 6.724 1.00 0.00 H new ATOM 0 HH2 TRP A 5 10.957 2.121 6.668 1.00 0.00 H new ATOM 74 N HIS A 6 8.539 -1.575 2.486 1.00 0.00 N ATOM 75 CA HIS A 6 9.824 -2.250 2.394 1.00 0.00 C ATOM 76 C HIS A 6 10.919 -1.305 2.876 1.00 0.00 C ATOM 77 O HIS A 6 11.819 -1.693 3.622 1.00 0.00 O ATOM 78 CB HIS A 6 10.103 -2.671 0.944 1.00 0.00 C ATOM 79 CG HIS A 6 10.461 -4.132 0.900 1.00 0.00 C ATOM 80 ND1 HIS A 6 11.364 -4.651 -0.013 1.00 0.00 N ATOM 81 CD2 HIS A 6 10.037 -5.192 1.658 1.00 0.00 C ATOM 82 CE1 HIS A 6 11.454 -5.974 0.217 1.00 0.00 C ATOM 83 NE2 HIS A 6 10.665 -6.357 1.225 1.00 0.00 N ATOM 0 H HIS A 6 8.598 -0.604 2.792 1.00 0.00 H new ATOM 0 HA HIS A 6 9.806 -3.144 3.018 1.00 0.00 H new ATOM 0 HB2 HIS A 6 9.226 -2.483 0.325 1.00 0.00 H new ATOM 0 HB3 HIS A 6 10.917 -2.075 0.532 1.00 0.00 H new ATOM 0 HD2 HIS A 6 9.325 -5.133 2.468 1.00 0.00 H new ATOM 0 HE1 HIS A 6 12.087 -6.645 -0.345 1.00 0.00 H new ATOM 0 HE2 HIS A 6 10.548 -7.299 1.597 1.00 0.00 H new ATOM 91 N ARG A 7 10.815 -0.050 2.442 1.00 0.00 N ATOM 92 CA ARG A 7 11.777 0.984 2.826 1.00 0.00 C ATOM 93 C ARG A 7 11.486 2.277 2.054 1.00 0.00 C ATOM 94 O ARG A 7 10.912 2.236 0.965 1.00 0.00 O ATOM 95 CB ARG A 7 13.221 0.539 2.540 1.00 0.00 C ATOM 96 CG ARG A 7 13.921 0.192 3.857 1.00 0.00 C ATOM 97 CD ARG A 7 15.003 -0.859 3.604 1.00 0.00 C ATOM 98 NE ARG A 7 16.310 -0.221 3.419 1.00 0.00 N ATOM 99 CZ ARG A 7 16.975 0.346 4.436 1.00 0.00 C ATOM 100 NH1 ARG A 7 16.482 0.355 5.652 1.00 0.00 N ATOM 101 NH2 ARG A 7 18.136 0.899 4.212 1.00 0.00 N ATOM 0 H ARG A 7 10.073 0.277 1.823 1.00 0.00 H new ATOM 0 HA ARG A 7 11.673 1.156 3.897 1.00 0.00 H new ATOM 0 HB2 ARG A 7 13.221 -0.326 1.877 1.00 0.00 H new ATOM 0 HB3 ARG A 7 13.762 1.334 2.027 1.00 0.00 H new ATOM 0 HG2 ARG A 7 14.365 1.088 4.291 1.00 0.00 H new ATOM 0 HG3 ARG A 7 13.195 -0.185 4.577 1.00 0.00 H new ATOM 0 HD2 ARG A 7 15.047 -1.553 4.443 1.00 0.00 H new ATOM 0 HD3 ARG A 7 14.750 -1.444 2.720 1.00 0.00 H new ATOM 0 HE ARG A 7 16.726 -0.208 2.488 1.00 0.00 H new ATOM 0 HH11 ARG A 7 15.576 -0.075 5.838 1.00 0.00 H new ATOM 0 HH12 ARG A 7 17.005 0.792 6.411 1.00 0.00 H new ATOM 0 HH21 ARG A 7 18.529 0.897 3.271 1.00 0.00 H new ATOM 0 HH22 ARG A 7 18.650 1.333 4.978 1.00 0.00 H new ATOM 115 N PRO A 8 11.870 3.440 2.605 1.00 0.00 N ATOM 116 CA PRO A 8 11.629 4.731 1.941 1.00 0.00 C ATOM 117 C PRO A 8 12.695 5.071 0.907 1.00 0.00 C ATOM 118 O PRO A 8 13.339 6.119 0.968 1.00 0.00 O ATOM 119 CB PRO A 8 11.674 5.705 3.107 1.00 0.00 C ATOM 120 CG PRO A 8 12.499 5.049 4.212 1.00 0.00 C ATOM 121 CD PRO A 8 12.561 3.548 3.909 1.00 0.00 C ATOM 0 HA PRO A 8 10.696 4.745 1.377 1.00 0.00 H new ATOM 0 HB2 PRO A 8 12.123 6.650 2.802 1.00 0.00 H new ATOM 0 HB3 PRO A 8 10.667 5.929 3.460 1.00 0.00 H new ATOM 0 HG2 PRO A 8 13.502 5.475 4.247 1.00 0.00 H new ATOM 0 HG3 PRO A 8 12.044 5.225 5.187 1.00 0.00 H new ATOM 0 HD2 PRO A 8 13.589 3.191 3.851 1.00 0.00 H new ATOM 0 HD3 PRO A 8 12.062 2.960 4.680 1.00 0.00 H new ATOM 129 N ASP A 9 12.865 4.169 -0.048 1.00 0.00 N ATOM 130 CA ASP A 9 13.849 4.364 -1.109 1.00 0.00 C ATOM 131 C ASP A 9 13.155 4.804 -2.398 1.00 0.00 C ATOM 132 O ASP A 9 13.450 4.306 -3.486 1.00 0.00 O ATOM 133 CB ASP A 9 14.624 3.069 -1.365 1.00 0.00 C ATOM 134 CG ASP A 9 13.645 1.934 -1.641 1.00 0.00 C ATOM 135 OD1 ASP A 9 13.030 1.950 -2.695 1.00 0.00 O ATOM 136 OD2 ASP A 9 13.522 1.064 -0.794 1.00 0.00 O ATOM 0 H ASP A 9 12.338 3.298 -0.113 1.00 0.00 H new ATOM 0 HA ASP A 9 14.546 5.139 -0.791 1.00 0.00 H new ATOM 0 HB2 ASP A 9 15.296 3.197 -2.213 1.00 0.00 H new ATOM 0 HB3 ASP A 9 15.243 2.827 -0.501 1.00 0.00 H new ATOM 141 N LYS A 10 12.227 5.748 -2.260 1.00 0.00 N ATOM 142 CA LYS A 10 11.488 6.258 -3.414 1.00 0.00 C ATOM 143 C LYS A 10 10.704 5.135 -4.084 1.00 0.00 C ATOM 144 O LYS A 10 10.225 5.349 -5.186 1.00 0.00 O ATOM 145 CB LYS A 10 12.445 6.878 -4.436 1.00 0.00 C ATOM 146 CG LYS A 10 11.712 7.960 -5.232 1.00 0.00 C ATOM 147 CD LYS A 10 12.505 8.287 -6.501 1.00 0.00 C ATOM 148 CE LYS A 10 12.378 9.779 -6.816 1.00 0.00 C ATOM 149 NZ LYS A 10 11.276 9.988 -7.797 1.00 0.00 N ATOM 150 OXT LYS A 10 10.591 4.079 -3.486 1.00 0.00 O ATOM 0 H LYS A 10 11.970 6.173 -1.369 1.00 0.00 H new ATOM 0 HA LYS A 10 10.797 7.022 -3.058 1.00 0.00 H new ATOM 0 HB2 LYS A 10 13.308 7.308 -3.928 1.00 0.00 H new ATOM 0 HB3 LYS A 10 12.822 6.109 -5.110 1.00 0.00 H new ATOM 0 HG2 LYS A 10 10.711 7.618 -5.494 1.00 0.00 H new ATOM 0 HG3 LYS A 10 11.593 8.857 -4.623 1.00 0.00 H new ATOM 0 HD2 LYS A 10 13.553 8.022 -6.365 1.00 0.00 H new ATOM 0 HD3 LYS A 10 12.132 7.696 -7.337 1.00 0.00 H new ATOM 0 HE2 LYS A 10 12.177 10.339 -5.902 1.00 0.00 H new ATOM 0 HE3 LYS A 10 13.317 10.157 -7.221 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 11.190 11.002 -8.011 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 11.486 9.466 -8.672 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 10.382 9.642 -7.394 1.00 0.00 H new TER 164 LYS A 10