USER MOD reduce.3.24.130724 H: found=0, std=0, add=81, rem=0, adj=1 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0.0105 USER MOD Single : A 6 HIS : no HD1:sc= -0.299 X(o=-0.3,f=-0.035) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -4.350 -4.045 -7.152 1.00 0.00 N ATOM 2 CA LEU A 1 -4.010 -3.057 -6.090 1.00 0.00 C ATOM 3 C LEU A 1 -3.408 -3.785 -4.893 1.00 0.00 C ATOM 4 O LEU A 1 -3.880 -4.850 -4.493 1.00 0.00 O ATOM 5 CB LEU A 1 -5.279 -2.320 -5.656 1.00 0.00 C ATOM 6 CG LEU A 1 -4.934 -0.875 -5.295 1.00 0.00 C ATOM 7 CD1 LEU A 1 -6.168 0.008 -5.481 1.00 0.00 C ATOM 8 CD2 LEU A 1 -4.477 -0.811 -3.835 1.00 0.00 C ATOM 0 H1 LEU A 1 -4.761 -3.549 -7.969 1.00 0.00 H new ATOM 0 H2 LEU A 1 -3.488 -4.546 -7.449 1.00 0.00 H new ATOM 0 H3 LEU A 1 -5.039 -4.730 -6.781 1.00 0.00 H new ATOM 0 HA LEU A 1 -3.288 -2.339 -6.478 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -6.016 -2.339 -6.459 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -5.729 -2.822 -4.799 1.00 0.00 H new ATOM 0 HG LEU A 1 -4.134 -0.520 -5.944 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -5.921 1.038 -5.223 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -6.495 -0.038 -6.520 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -6.970 -0.346 -4.833 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -4.231 0.219 -3.576 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -5.278 -1.167 -3.187 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -3.597 -1.439 -3.701 1.00 0.00 H new ATOM 22 N GLY A 2 -2.359 -3.197 -4.326 1.00 0.00 N ATOM 23 CA GLY A 2 -1.694 -3.796 -3.173 1.00 0.00 C ATOM 24 C GLY A 2 -0.334 -3.148 -2.938 1.00 0.00 C ATOM 25 O GLY A 2 0.691 -3.632 -3.418 1.00 0.00 O ATOM 0 H GLY A 2 -1.954 -2.316 -4.642 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -2.317 -3.678 -2.286 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -1.569 -4.867 -3.335 1.00 0.00 H new ATOM 29 N ALA A 3 -0.337 -2.044 -2.196 1.00 0.00 N ATOM 30 CA ALA A 3 0.904 -1.331 -1.904 1.00 0.00 C ATOM 31 C ALA A 3 1.562 -1.888 -0.648 1.00 0.00 C ATOM 32 O ALA A 3 1.054 -1.730 0.461 1.00 0.00 O ATOM 33 CB ALA A 3 0.630 0.158 -1.695 1.00 0.00 C ATOM 0 H ALA A 3 -1.174 -1.627 -1.790 1.00 0.00 H new ATOM 0 HA ALA A 3 1.571 -1.466 -2.755 1.00 0.00 H new ATOM 0 HB1 ALA A 3 1.566 0.673 -1.479 1.00 0.00 H new ATOM 0 HB2 ALA A 3 0.186 0.576 -2.598 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -0.057 0.288 -0.859 1.00 0.00 H new ATOM 39 N SER A 4 2.709 -2.534 -0.834 1.00 0.00 N ATOM 40 CA SER A 4 3.442 -3.103 0.292 1.00 0.00 C ATOM 41 C SER A 4 4.655 -2.247 0.604 1.00 0.00 C ATOM 42 O SER A 4 5.267 -1.657 -0.286 1.00 0.00 O ATOM 43 CB SER A 4 3.898 -4.528 -0.019 1.00 0.00 C ATOM 44 OG SER A 4 4.374 -4.587 -1.356 1.00 0.00 O ATOM 0 H SER A 4 3.148 -2.676 -1.744 1.00 0.00 H new ATOM 0 HA SER A 4 2.775 -3.127 1.154 1.00 0.00 H new ATOM 0 HB2 SER A 4 4.684 -4.830 0.673 1.00 0.00 H new ATOM 0 HB3 SER A 4 3.070 -5.225 0.116 1.00 0.00 H new ATOM 0 HG SER A 4 4.669 -5.499 -1.558 1.00 0.00 H new ATOM 50 N TRP A 5 4.984 -2.171 1.885 1.00 0.00 N ATOM 51 CA TRP A 5 6.112 -1.366 2.312 1.00 0.00 C ATOM 52 C TRP A 5 7.372 -2.207 2.480 1.00 0.00 C ATOM 53 O TRP A 5 7.323 -3.379 2.853 1.00 0.00 O ATOM 54 CB TRP A 5 5.804 -0.674 3.638 1.00 0.00 C ATOM 55 CG TRP A 5 6.508 0.638 3.671 1.00 0.00 C ATOM 56 CD1 TRP A 5 6.160 1.717 2.940 1.00 0.00 C ATOM 57 CD2 TRP A 5 7.676 1.020 4.444 1.00 0.00 C ATOM 58 NE1 TRP A 5 7.044 2.747 3.219 1.00 0.00 N ATOM 59 CE2 TRP A 5 7.999 2.364 4.143 1.00 0.00 C ATOM 60 CE3 TRP A 5 8.479 0.335 5.370 1.00 0.00 C ATOM 61 CZ2 TRP A 5 9.083 3.005 4.742 1.00 0.00 C ATOM 62 CZ3 TRP A 5 9.569 0.975 5.976 1.00 0.00 C ATOM 63 CH2 TRP A 5 9.873 2.308 5.662 1.00 0.00 C ATOM 0 H TRP A 5 4.491 -2.652 2.637 1.00 0.00 H new ATOM 0 HA TRP A 5 6.286 -0.623 1.534 1.00 0.00 H new ATOM 0 HB2 TRP A 5 4.729 -0.528 3.747 1.00 0.00 H new ATOM 0 HB3 TRP A 5 6.127 -1.297 4.472 1.00 0.00 H new ATOM 0 HD1 TRP A 5 5.330 1.769 2.251 1.00 0.00 H new ATOM 0 HE1 TRP A 5 6.996 3.674 2.795 1.00 0.00 H new ATOM 0 HE3 TRP A 5 8.255 -0.692 5.617 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 9.311 4.032 4.497 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 10.178 0.439 6.689 1.00 0.00 H new ATOM 0 HH2 TRP A 5 10.716 2.795 6.130 1.00 0.00 H new ATOM 74 N HIS A 6 8.503 -1.569 2.206 1.00 0.00 N ATOM 75 CA HIS A 6 9.804 -2.219 2.328 1.00 0.00 C ATOM 76 C HIS A 6 10.814 -1.237 2.916 1.00 0.00 C ATOM 77 O HIS A 6 11.558 -1.566 3.840 1.00 0.00 O ATOM 78 CB HIS A 6 10.295 -2.706 0.953 1.00 0.00 C ATOM 79 CG HIS A 6 10.543 -4.192 0.994 1.00 0.00 C ATOM 80 ND1 HIS A 6 11.677 -4.769 0.443 1.00 0.00 N ATOM 81 CD2 HIS A 6 9.813 -5.227 1.522 1.00 0.00 C ATOM 82 CE1 HIS A 6 11.597 -6.096 0.652 1.00 0.00 C ATOM 83 NE2 HIS A 6 10.481 -6.429 1.305 1.00 0.00 N ATOM 0 H HIS A 6 8.546 -0.598 1.896 1.00 0.00 H new ATOM 0 HA HIS A 6 9.704 -3.081 2.988 1.00 0.00 H new ATOM 0 HB2 HIS A 6 9.553 -2.473 0.189 1.00 0.00 H new ATOM 0 HB3 HIS A 6 11.211 -2.183 0.678 1.00 0.00 H new ATOM 0 HD2 HIS A 6 8.865 -5.125 2.029 1.00 0.00 H new ATOM 0 HE1 HIS A 6 12.345 -6.806 0.330 1.00 0.00 H new ATOM 0 HE2 HIS A 6 10.182 -7.363 1.585 1.00 0.00 H new ATOM 91 N ARG A 7 10.821 -0.025 2.372 1.00 0.00 N ATOM 92 CA ARG A 7 11.731 1.013 2.846 1.00 0.00 C ATOM 93 C ARG A 7 11.481 2.321 2.088 1.00 0.00 C ATOM 94 O ARG A 7 10.876 2.315 1.016 1.00 0.00 O ATOM 95 CB ARG A 7 13.190 0.577 2.656 1.00 0.00 C ATOM 96 CG ARG A 7 13.824 0.309 4.024 1.00 0.00 C ATOM 97 CD ARG A 7 15.034 -0.616 3.869 1.00 0.00 C ATOM 98 NE ARG A 7 16.153 -0.136 4.681 1.00 0.00 N ATOM 99 CZ ARG A 7 17.314 -0.801 4.761 1.00 0.00 C ATOM 100 NH1 ARG A 7 17.503 -1.921 4.105 1.00 0.00 N ATOM 101 NH2 ARG A 7 18.274 -0.325 5.504 1.00 0.00 N ATOM 0 H ARG A 7 10.211 0.263 1.607 1.00 0.00 H new ATOM 0 HA ARG A 7 11.546 1.173 3.908 1.00 0.00 H new ATOM 0 HB2 ARG A 7 13.235 -0.321 2.040 1.00 0.00 H new ATOM 0 HB3 ARG A 7 13.747 1.353 2.130 1.00 0.00 H new ATOM 0 HG2 ARG A 7 14.131 1.249 4.482 1.00 0.00 H new ATOM 0 HG3 ARG A 7 13.091 -0.146 4.691 1.00 0.00 H new ATOM 0 HD2 ARG A 7 14.766 -1.629 4.171 1.00 0.00 H new ATOM 0 HD3 ARG A 7 15.331 -0.663 2.821 1.00 0.00 H new ATOM 0 HE ARG A 7 16.046 0.733 5.203 1.00 0.00 H new ATOM 0 HH11 ARG A 7 16.759 -2.301 3.520 1.00 0.00 H new ATOM 0 HH12 ARG A 7 18.394 -2.412 4.180 1.00 0.00 H new ATOM 0 HH21 ARG A 7 18.138 0.546 6.018 1.00 0.00 H new ATOM 0 HH22 ARG A 7 19.161 -0.823 5.572 1.00 0.00 H new ATOM 115 N PRO A 8 11.938 3.461 2.633 1.00 0.00 N ATOM 116 CA PRO A 8 11.744 4.771 1.982 1.00 0.00 C ATOM 117 C PRO A 8 12.761 5.052 0.878 1.00 0.00 C ATOM 118 O PRO A 8 13.440 6.079 0.880 1.00 0.00 O ATOM 119 CB PRO A 8 11.927 5.737 3.140 1.00 0.00 C ATOM 120 CG PRO A 8 12.771 5.027 4.192 1.00 0.00 C ATOM 121 CD PRO A 8 12.667 3.523 3.922 1.00 0.00 C ATOM 0 HA PRO A 8 10.780 4.842 1.478 1.00 0.00 H new ATOM 0 HB2 PRO A 8 12.419 6.650 2.805 1.00 0.00 H new ATOM 0 HB3 PRO A 8 10.962 6.028 3.554 1.00 0.00 H new ATOM 0 HG2 PRO A 8 13.809 5.356 4.138 1.00 0.00 H new ATOM 0 HG3 PRO A 8 12.414 5.263 5.194 1.00 0.00 H new ATOM 0 HD2 PRO A 8 13.650 3.057 3.852 1.00 0.00 H new ATOM 0 HD3 PRO A 8 12.126 3.008 4.716 1.00 0.00 H new ATOM 129 N ASP A 9 12.847 4.128 -0.070 1.00 0.00 N ATOM 130 CA ASP A 9 13.772 4.273 -1.195 1.00 0.00 C ATOM 131 C ASP A 9 15.209 4.439 -0.699 1.00 0.00 C ATOM 132 O ASP A 9 15.478 4.378 0.500 1.00 0.00 O ATOM 133 CB ASP A 9 13.387 5.492 -2.041 1.00 0.00 C ATOM 134 CG ASP A 9 13.614 5.189 -3.518 1.00 0.00 C ATOM 135 OD1 ASP A 9 14.751 5.272 -3.951 1.00 0.00 O ATOM 136 OD2 ASP A 9 12.647 4.879 -4.194 1.00 0.00 O ATOM 0 H ASP A 9 12.292 3.273 -0.086 1.00 0.00 H new ATOM 0 HA ASP A 9 13.709 3.370 -1.802 1.00 0.00 H new ATOM 0 HB2 ASP A 9 12.342 5.749 -1.870 1.00 0.00 H new ATOM 0 HB3 ASP A 9 13.981 6.356 -1.742 1.00 0.00 H new ATOM 141 N LYS A 10 16.127 4.652 -1.639 1.00 0.00 N ATOM 142 CA LYS A 10 17.535 4.828 -1.294 1.00 0.00 C ATOM 143 C LYS A 10 18.007 6.224 -1.690 1.00 0.00 C ATOM 144 O LYS A 10 17.226 6.943 -2.292 1.00 0.00 O ATOM 145 CB LYS A 10 18.396 3.788 -2.012 1.00 0.00 C ATOM 146 CG LYS A 10 18.537 2.546 -1.129 1.00 0.00 C ATOM 147 CD LYS A 10 17.441 1.539 -1.486 1.00 0.00 C ATOM 148 CE LYS A 10 17.239 0.572 -0.318 1.00 0.00 C ATOM 149 NZ LYS A 10 16.889 -0.777 -0.846 1.00 0.00 N ATOM 150 OXT LYS A 10 19.142 6.553 -1.387 1.00 0.00 O ATOM 0 H LYS A 10 15.924 4.707 -2.637 1.00 0.00 H new ATOM 0 HA LYS A 10 17.638 4.700 -0.216 1.00 0.00 H new ATOM 0 HB2 LYS A 10 17.942 3.520 -2.966 1.00 0.00 H new ATOM 0 HB3 LYS A 10 19.379 4.204 -2.233 1.00 0.00 H new ATOM 0 HG2 LYS A 10 19.520 2.096 -1.271 1.00 0.00 H new ATOM 0 HG3 LYS A 10 18.462 2.824 -0.078 1.00 0.00 H new ATOM 0 HD2 LYS A 10 16.510 2.061 -1.705 1.00 0.00 H new ATOM 0 HD3 LYS A 10 17.717 0.988 -2.385 1.00 0.00 H new ATOM 0 HE2 LYS A 10 18.147 0.515 0.282 1.00 0.00 H new ATOM 0 HE3 LYS A 10 16.446 0.935 0.336 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 16.751 -1.435 -0.053 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 16.012 -0.716 -1.401 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 17.659 -1.123 -1.453 1.00 0.00 H new TER 164 LYS A 10