USER MOD reduce.3.24.130724 H: found=0, std=0, add=62, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 62 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 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 180:sc= 0.075 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 1.595 6.826 3.819 1.00 0.00 N ATOM 2 CA ALA A 1 0.626 6.111 2.949 1.00 0.00 C ATOM 3 C ALA A 1 1.116 4.705 2.622 1.00 0.00 C ATOM 4 O ALA A 1 2.253 4.518 2.189 1.00 0.00 O ATOM 5 CB ALA A 1 0.390 6.897 1.668 1.00 0.00 C ATOM 0 H1 ALA A 1 1.237 7.780 4.026 1.00 0.00 H new ATOM 0 H2 ALA A 1 1.716 6.301 4.708 1.00 0.00 H new ATOM 0 H3 ALA A 1 2.511 6.898 3.332 1.00 0.00 H new ATOM 0 HA ALA A 1 -0.316 6.024 3.491 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -0.322 6.362 1.039 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -0.010 7.881 1.913 1.00 0.00 H new ATOM 0 HB3 ALA A 1 1.332 7.012 1.133 1.00 0.00 H new ATOM 13 N CYS A 2 0.251 3.717 2.831 1.00 0.00 N ATOM 14 CA CYS A 2 0.587 2.333 2.563 1.00 0.00 C ATOM 15 C CYS A 2 0.277 1.978 1.107 1.00 0.00 C ATOM 16 O CYS A 2 0.132 2.863 0.265 1.00 0.00 O ATOM 17 CB CYS A 2 -0.206 1.438 3.513 1.00 0.00 C ATOM 18 SG CYS A 2 0.804 0.380 4.606 1.00 0.00 S ATOM 0 H CYS A 2 -0.694 3.857 3.188 1.00 0.00 H new ATOM 0 HA CYS A 2 1.654 2.180 2.725 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -0.845 2.068 4.132 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.864 0.800 2.922 1.00 0.00 H new ATOM 23 N LEU A 3 0.173 0.682 0.816 1.00 0.00 N ATOM 24 CA LEU A 3 -0.124 0.227 -0.540 1.00 0.00 C ATOM 25 C LEU A 3 -1.446 0.825 -1.032 1.00 0.00 C ATOM 26 O LEU A 3 -2.412 0.918 -0.275 1.00 0.00 O ATOM 27 CB LEU A 3 -0.182 -1.303 -0.585 1.00 0.00 C ATOM 28 CG LEU A 3 1.042 -1.987 -1.202 1.00 0.00 C ATOM 29 CD1 LEU A 3 0.885 -3.499 -1.161 1.00 0.00 C ATOM 30 CD2 LEU A 3 1.259 -1.516 -2.631 1.00 0.00 C ATOM 0 H LEU A 3 0.289 -0.068 1.498 1.00 0.00 H new ATOM 0 HA LEU A 3 0.674 0.567 -1.201 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -0.312 -1.675 0.431 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -1.066 -1.600 -1.149 1.00 0.00 H new ATOM 0 HG LEU A 3 1.918 -1.713 -0.614 1.00 0.00 H new ATOM 0 HD11 LEU A 3 1.764 -3.968 -1.603 1.00 0.00 H new ATOM 0 HD12 LEU A 3 0.781 -3.826 -0.126 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -0.003 -3.788 -1.724 1.00 0.00 H new ATOM 0 HD21 LEU A 3 2.133 -2.014 -3.050 1.00 0.00 H new ATOM 0 HD22 LEU A 3 0.382 -1.758 -3.231 1.00 0.00 H new ATOM 0 HD23 LEU A 3 1.418 -0.438 -2.639 1.00 0.00 H new ATOM 42 N PRO A 4 -1.502 1.247 -2.309 1.00 0.00 N ATOM 43 CA PRO A 4 -2.705 1.850 -2.900 1.00 0.00 C ATOM 44 C PRO A 4 -3.968 1.026 -2.677 1.00 0.00 C ATOM 45 O PRO A 4 -5.065 1.576 -2.576 1.00 0.00 O ATOM 46 CB PRO A 4 -2.370 1.902 -4.390 1.00 0.00 C ATOM 47 CG PRO A 4 -0.888 2.010 -4.431 1.00 0.00 C ATOM 48 CD PRO A 4 -0.392 1.181 -3.281 1.00 0.00 C ATOM 0 HA PRO A 4 -2.926 2.818 -2.450 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -2.718 1.008 -4.907 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -2.844 2.755 -4.875 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -0.494 1.642 -5.378 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -0.567 3.047 -4.334 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -0.184 0.155 -3.585 1.00 0.00 H new ATOM 0 HD3 PRO A 4 0.532 1.583 -2.864 1.00 0.00 H new ATOM 56 N TRP A 5 -3.818 -0.291 -2.620 1.00 0.00 N ATOM 57 CA TRP A 5 -4.965 -1.174 -2.431 1.00 0.00 C ATOM 58 C TRP A 5 -4.603 -2.387 -1.579 1.00 0.00 C ATOM 59 O TRP A 5 -5.162 -3.470 -1.756 1.00 0.00 O ATOM 60 CB TRP A 5 -5.507 -1.630 -3.790 1.00 0.00 C ATOM 61 CG TRP A 5 -4.479 -1.610 -4.883 1.00 0.00 C ATOM 62 CD1 TRP A 5 -4.400 -0.726 -5.921 1.00 0.00 C ATOM 63 CD2 TRP A 5 -3.380 -2.513 -5.042 1.00 0.00 C ATOM 64 NE1 TRP A 5 -3.322 -1.028 -6.717 1.00 0.00 N ATOM 65 CE2 TRP A 5 -2.680 -2.122 -6.198 1.00 0.00 C ATOM 66 CE3 TRP A 5 -2.922 -3.614 -4.318 1.00 0.00 C ATOM 67 CZ2 TRP A 5 -1.546 -2.795 -6.646 1.00 0.00 C ATOM 68 CZ3 TRP A 5 -1.797 -4.283 -4.762 1.00 0.00 C ATOM 69 CH2 TRP A 5 -1.120 -3.872 -5.917 1.00 0.00 C ATOM 0 H TRP A 5 -2.921 -0.770 -2.701 1.00 0.00 H new ATOM 0 HA TRP A 5 -5.736 -0.612 -1.904 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -5.903 -2.641 -3.693 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -6.340 -0.987 -4.074 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -5.085 0.091 -6.091 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -3.045 -0.521 -7.557 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -3.438 -3.938 -3.426 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -1.022 -2.479 -7.536 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -1.434 -5.137 -4.209 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -0.244 -4.416 -6.239 1.00 0.00 H new ATOM 80 N SER A 6 -3.667 -2.202 -0.656 1.00 0.00 N ATOM 81 CA SER A 6 -3.233 -3.276 0.219 1.00 0.00 C ATOM 82 C SER A 6 -2.266 -2.734 1.269 1.00 0.00 C ATOM 83 O SER A 6 -2.428 -1.614 1.754 1.00 0.00 O ATOM 84 CB SER A 6 -2.581 -4.389 -0.608 1.00 0.00 C ATOM 85 OG SER A 6 -2.606 -5.623 0.088 1.00 0.00 O ATOM 0 H SER A 6 -3.194 -1.313 -0.496 1.00 0.00 H new ATOM 0 HA SER A 6 -4.097 -3.695 0.736 1.00 0.00 H new ATOM 0 HB2 SER A 6 -3.104 -4.494 -1.559 1.00 0.00 H new ATOM 0 HB3 SER A 6 -1.551 -4.119 -0.839 1.00 0.00 H new ATOM 0 HG SER A 6 -2.186 -6.317 -0.461 1.00 0.00 H new ATOM 91 N ASP A 7 -1.259 -3.524 1.607 1.00 0.00 N ATOM 92 CA ASP A 7 -0.260 -3.118 2.590 1.00 0.00 C ATOM 93 C ASP A 7 1.129 -3.071 1.957 1.00 0.00 C ATOM 94 O ASP A 7 1.605 -2.006 1.566 1.00 0.00 O ATOM 95 CB ASP A 7 -0.262 -4.067 3.795 1.00 0.00 C ATOM 96 CG ASP A 7 -0.713 -5.473 3.441 1.00 0.00 C ATOM 97 OD1 ASP A 7 -0.210 -6.024 2.439 1.00 0.00 O ATOM 98 OD2 ASP A 7 -1.569 -6.023 4.167 1.00 0.00 O ATOM 0 H ASP A 7 -1.109 -4.454 1.215 1.00 0.00 H new ATOM 0 HA ASP A 7 -0.518 -2.118 2.939 1.00 0.00 H new ATOM 0 HB2 ASP A 7 0.741 -4.109 4.219 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -0.918 -3.664 4.567 1.00 0.00 H new ATOM 103 N GLY A 8 1.772 -4.231 1.851 1.00 0.00 N ATOM 104 CA GLY A 8 3.096 -4.293 1.258 1.00 0.00 C ATOM 105 C GLY A 8 4.183 -3.845 2.217 1.00 0.00 C ATOM 106 O GLY A 8 3.918 -3.620 3.398 1.00 0.00 O ATOM 0 H GLY A 8 1.400 -5.127 2.165 1.00 0.00 H new ATOM 0 HA2 GLY A 8 3.299 -5.314 0.935 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.121 -3.666 0.367 1.00 0.00 H new ATOM 110 N PRO A 9 5.430 -3.705 1.734 1.00 0.00 N ATOM 111 CA PRO A 9 6.556 -3.279 2.569 1.00 0.00 C ATOM 112 C PRO A 9 6.469 -1.804 2.950 1.00 0.00 C ATOM 113 O PRO A 9 7.336 -1.007 2.593 1.00 0.00 O ATOM 114 CB PRO A 9 7.773 -3.532 1.678 1.00 0.00 C ATOM 115 CG PRO A 9 7.250 -3.436 0.287 1.00 0.00 C ATOM 116 CD PRO A 9 5.838 -3.953 0.338 1.00 0.00 C ATOM 0 HA PRO A 9 6.587 -3.815 3.517 1.00 0.00 H new ATOM 0 HB2 PRO A 9 8.556 -2.795 1.858 1.00 0.00 H new ATOM 0 HB3 PRO A 9 8.208 -4.513 1.871 1.00 0.00 H new ATOM 0 HG2 PRO A 9 7.276 -2.406 -0.069 1.00 0.00 H new ATOM 0 HG3 PRO A 9 7.857 -4.026 -0.400 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.193 -3.429 -0.368 1.00 0.00 H new ATOM 0 HD3 PRO A 9 5.789 -5.013 0.088 1.00 0.00 H new ATOM 124 N CYS A 10 5.416 -1.448 3.678 1.00 0.00 N ATOM 125 CA CYS A 10 5.216 -0.069 4.108 1.00 0.00 C ATOM 126 C CYS A 10 6.279 0.346 5.120 1.00 0.00 C ATOM 127 O CYS A 10 6.410 -0.342 6.154 1.00 0.00 O ATOM 128 CB CYS A 10 3.823 0.101 4.716 1.00 0.00 C ATOM 129 SG CYS A 10 2.460 -0.063 3.517 1.00 0.00 S ATOM 130 OXT CYS A 10 6.974 1.353 4.868 1.00 0.00 O ATOM 0 H CYS A 10 4.688 -2.095 3.982 1.00 0.00 H new ATOM 0 HA CYS A 10 5.304 0.574 3.232 1.00 0.00 H new ATOM 0 HB2 CYS A 10 3.690 -0.640 5.504 1.00 0.00 H new ATOM 0 HB3 CYS A 10 3.762 1.082 5.187 1.00 0.00 H new TER 135 CYS A 10