USER MOD reduce.3.24.130724 H: found=0, std=0, add=71, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 73 hydrogens (2 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 GLY N :NH3+ -121:sc= 0.116 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0.118 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 10.308 1.624 3.773 1.00 0.00 N ATOM 2 CA GLY A 1 9.162 2.455 4.150 1.00 0.00 C ATOM 3 C GLY A 1 9.097 3.722 3.313 1.00 0.00 C ATOM 4 O GLY A 1 9.913 3.931 2.415 1.00 0.00 O ATOM 0 H1 GLY A 1 9.973 0.689 3.466 1.00 0.00 H new ATOM 0 H2 GLY A 1 10.825 2.079 2.994 1.00 0.00 H new ATOM 0 H3 GLY A 1 10.941 1.514 4.591 1.00 0.00 H new ATOM 0 HA2 GLY A 1 8.241 1.886 4.024 1.00 0.00 H new ATOM 0 HA3 GLY A 1 9.232 2.718 5.206 1.00 0.00 H new ATOM 10 N CYS A 2 8.116 4.575 3.611 1.00 0.00 N ATOM 11 CA CYS A 2 7.891 5.921 3.082 1.00 0.00 C ATOM 12 C CYS A 2 7.712 6.084 1.563 1.00 0.00 C ATOM 13 O CYS A 2 7.380 7.189 1.145 1.00 0.00 O ATOM 14 CB CYS A 2 8.933 6.913 3.620 1.00 0.00 C ATOM 15 SG CYS A 2 10.425 7.127 2.610 1.00 0.00 S ATOM 0 H CYS A 2 7.396 4.320 4.287 1.00 0.00 H new ATOM 0 HA CYS A 2 6.897 6.154 3.465 1.00 0.00 H new ATOM 0 HB2 CYS A 2 8.454 7.885 3.735 1.00 0.00 H new ATOM 0 HB3 CYS A 2 9.236 6.587 4.615 1.00 0.00 H new ATOM 20 N CYS A 3 7.861 5.050 0.726 1.00 0.00 N ATOM 21 CA CYS A 3 7.723 5.183 -0.732 1.00 0.00 C ATOM 22 C CYS A 3 6.379 5.795 -1.158 1.00 0.00 C ATOM 23 O CYS A 3 6.303 6.447 -2.201 1.00 0.00 O ATOM 24 CB CYS A 3 7.900 3.813 -1.405 1.00 0.00 C ATOM 25 SG CYS A 3 9.519 3.462 -2.141 1.00 0.00 S ATOM 0 H CYS A 3 8.079 4.103 1.036 1.00 0.00 H new ATOM 0 HA CYS A 3 8.505 5.869 -1.057 1.00 0.00 H new ATOM 0 HB2 CYS A 3 7.690 3.042 -0.664 1.00 0.00 H new ATOM 0 HB3 CYS A 3 7.145 3.719 -2.186 1.00 0.00 H new ATOM 30 N SER A 4 5.317 5.592 -0.379 1.00 0.00 N ATOM 31 CA SER A 4 3.988 6.124 -0.627 1.00 0.00 C ATOM 32 C SER A 4 3.855 7.617 -0.283 1.00 0.00 C ATOM 33 O SER A 4 2.905 8.256 -0.740 1.00 0.00 O ATOM 34 CB SER A 4 2.990 5.262 0.159 1.00 0.00 C ATOM 35 OG SER A 4 3.533 4.802 1.396 1.00 0.00 O ATOM 0 H SER A 4 5.366 5.031 0.472 1.00 0.00 H new ATOM 0 HA SER A 4 3.778 6.073 -1.695 1.00 0.00 H new ATOM 0 HB2 SER A 4 2.087 5.841 0.353 1.00 0.00 H new ATOM 0 HB3 SER A 4 2.696 4.406 -0.448 1.00 0.00 H new ATOM 0 HG SER A 4 2.865 4.259 1.865 1.00 0.00 H new ATOM 41 N ASP A 5 4.781 8.210 0.471 1.00 0.00 N ATOM 42 CA ASP A 5 4.724 9.611 0.888 1.00 0.00 C ATOM 43 C ASP A 5 5.388 10.503 -0.167 1.00 0.00 C ATOM 44 O ASP A 5 6.477 10.163 -0.633 1.00 0.00 O ATOM 45 CB ASP A 5 5.455 9.786 2.218 1.00 0.00 C ATOM 46 CG ASP A 5 5.512 11.261 2.584 1.00 0.00 C ATOM 47 OD1 ASP A 5 4.519 11.783 3.143 1.00 0.00 O ATOM 48 OD2 ASP A 5 6.528 11.915 2.272 1.00 0.00 O ATOM 0 H ASP A 5 5.607 7.721 0.815 1.00 0.00 H new ATOM 0 HA ASP A 5 3.679 9.898 1.001 1.00 0.00 H new ATOM 0 HB2 ASP A 5 4.943 9.227 3.001 1.00 0.00 H new ATOM 0 HB3 ASP A 5 6.464 9.381 2.145 1.00 0.00 H new ATOM 53 N PRO A 6 4.796 11.637 -0.576 1.00 0.00 N ATOM 54 CA PRO A 6 5.346 12.437 -1.663 1.00 0.00 C ATOM 55 C PRO A 6 6.679 13.103 -1.306 1.00 0.00 C ATOM 56 O PRO A 6 7.485 13.342 -2.205 1.00 0.00 O ATOM 57 CB PRO A 6 4.264 13.468 -2.006 1.00 0.00 C ATOM 58 CG PRO A 6 3.473 13.601 -0.708 1.00 0.00 C ATOM 59 CD PRO A 6 3.519 12.181 -0.146 1.00 0.00 C ATOM 0 HA PRO A 6 5.587 11.805 -2.518 1.00 0.00 H new ATOM 0 HB2 PRO A 6 4.699 14.420 -2.310 1.00 0.00 H new ATOM 0 HB3 PRO A 6 3.633 13.129 -2.828 1.00 0.00 H new ATOM 0 HG2 PRO A 6 3.927 14.322 -0.028 1.00 0.00 H new ATOM 0 HG3 PRO A 6 2.451 13.933 -0.888 1.00 0.00 H new ATOM 0 HD2 PRO A 6 3.440 12.186 0.941 1.00 0.00 H new ATOM 0 HD3 PRO A 6 2.690 11.582 -0.523 1.00 0.00 H new ATOM 67 N ARG A 7 6.944 13.448 -0.039 1.00 0.00 N ATOM 68 CA ARG A 7 8.185 14.108 0.359 1.00 0.00 C ATOM 69 C ARG A 7 9.313 13.117 0.644 1.00 0.00 C ATOM 70 O ARG A 7 10.440 13.543 0.907 1.00 0.00 O ATOM 71 CB ARG A 7 7.917 15.050 1.548 1.00 0.00 C ATOM 72 CG ARG A 7 8.801 16.312 1.501 1.00 0.00 C ATOM 73 CD ARG A 7 8.014 17.617 1.296 1.00 0.00 C ATOM 74 NE ARG A 7 7.139 17.579 0.114 1.00 0.00 N ATOM 75 CZ ARG A 7 6.156 18.438 -0.178 1.00 0.00 C ATOM 76 NH1 ARG A 7 5.976 19.546 0.536 1.00 0.00 N ATOM 77 NH2 ARG A 7 5.362 18.158 -1.202 1.00 0.00 N ATOM 0 H ARG A 7 6.302 13.276 0.735 1.00 0.00 H new ATOM 0 HA ARG A 7 8.535 14.707 -0.482 1.00 0.00 H new ATOM 0 HB2 ARG A 7 6.867 15.343 1.548 1.00 0.00 H new ATOM 0 HB3 ARG A 7 8.098 14.516 2.481 1.00 0.00 H new ATOM 0 HG2 ARG A 7 9.366 16.382 2.430 1.00 0.00 H new ATOM 0 HG3 ARG A 7 9.526 16.206 0.694 1.00 0.00 H new ATOM 0 HD2 ARG A 7 7.411 17.814 2.182 1.00 0.00 H new ATOM 0 HD3 ARG A 7 8.715 18.446 1.196 1.00 0.00 H new ATOM 0 HE ARG A 7 7.298 16.821 -0.550 1.00 0.00 H new ATOM 0 HH11 ARG A 7 6.593 19.753 1.321 1.00 0.00 H new ATOM 0 HH12 ARG A 7 5.221 20.189 0.298 1.00 0.00 H new ATOM 0 HH21 ARG A 7 5.509 17.306 -1.743 1.00 0.00 H new ATOM 0 HH22 ARG A 7 4.604 18.794 -1.448 1.00 0.00 H new ATOM 91 N CYS A 8 9.050 11.816 0.548 1.00 0.00 N ATOM 92 CA CYS A 8 10.006 10.739 0.815 1.00 0.00 C ATOM 93 C CYS A 8 10.141 9.812 -0.396 1.00 0.00 C ATOM 94 O CYS A 8 11.164 9.160 -0.565 1.00 0.00 O ATOM 95 CB CYS A 8 9.574 9.978 2.069 1.00 0.00 C ATOM 96 SG CYS A 8 10.886 9.077 2.940 1.00 0.00 S ATOM 0 H CYS A 8 8.132 11.468 0.272 1.00 0.00 H new ATOM 0 HA CYS A 8 10.992 11.167 0.993 1.00 0.00 H new ATOM 0 HB2 CYS A 8 9.124 10.687 2.764 1.00 0.00 H new ATOM 0 HB3 CYS A 8 8.796 9.268 1.790 1.00 0.00 H new ATOM 101 N ALA A 9 9.193 9.843 -1.335 1.00 0.00 N ATOM 102 CA ALA A 9 9.332 9.231 -2.650 1.00 0.00 C ATOM 103 C ALA A 9 10.496 9.818 -3.468 1.00 0.00 C ATOM 104 O ALA A 9 10.798 9.282 -4.536 1.00 0.00 O ATOM 105 CB ALA A 9 8.012 9.391 -3.408 1.00 0.00 C ATOM 0 H ALA A 9 8.293 10.303 -1.196 1.00 0.00 H new ATOM 0 HA ALA A 9 9.567 8.176 -2.505 1.00 0.00 H new ATOM 0 HB1 ALA A 9 8.102 8.937 -4.395 1.00 0.00 H new ATOM 0 HB2 ALA A 9 7.212 8.899 -2.854 1.00 0.00 H new ATOM 0 HB3 ALA A 9 7.780 10.451 -3.516 1.00 0.00 H new ATOM 111 N TRP A 10 11.141 10.900 -3.012 1.00 0.00 N ATOM 112 CA TRP A 10 12.334 11.476 -3.616 1.00 0.00 C ATOM 113 C TRP A 10 13.407 10.415 -3.840 1.00 0.00 C ATOM 114 O TRP A 10 13.911 10.297 -4.957 1.00 0.00 O ATOM 115 CB TRP A 10 12.847 12.636 -2.750 1.00 0.00 C ATOM 116 CG TRP A 10 12.568 13.982 -3.336 1.00 0.00 C ATOM 117 CD1 TRP A 10 11.345 14.544 -3.452 1.00 0.00 C ATOM 118 CD2 TRP A 10 13.500 14.907 -3.976 1.00 0.00 C ATOM 119 NE1 TRP A 10 11.454 15.749 -4.117 1.00 0.00 N ATOM 120 CE2 TRP A 10 12.757 16.011 -4.486 1.00 0.00 C ATOM 121 CE3 TRP A 10 14.896 14.917 -4.197 1.00 0.00 C ATOM 122 CZ2 TRP A 10 13.369 17.056 -5.197 1.00 0.00 C ATOM 123 CZ3 TRP A 10 15.521 15.968 -4.895 1.00 0.00 C ATOM 124 CH2 TRP A 10 14.758 17.030 -5.413 1.00 0.00 C ATOM 0 H TRP A 10 10.831 11.410 -2.185 1.00 0.00 H new ATOM 0 HA TRP A 10 12.077 11.872 -4.598 1.00 0.00 H new ATOM 0 HB2 TRP A 10 12.387 12.575 -1.764 1.00 0.00 H new ATOM 0 HB3 TRP A 10 13.922 12.526 -2.607 1.00 0.00 H new ATOM 0 HD1 TRP A 10 10.425 14.117 -3.082 1.00 0.00 H new ATOM 0 HE1 TRP A 10 10.668 16.369 -4.311 1.00 0.00 H new ATOM 0 HE3 TRP A 10 15.496 14.101 -3.822 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 12.776 17.875 -5.576 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 16.592 15.959 -5.033 1.00 0.00 H new ATOM 0 HH2 TRP A 10 15.236 17.820 -5.973 1.00 0.00 H new ATOM 135 N GLU A 11 13.745 9.622 -2.821 1.00 0.00 N ATOM 136 CA GLU A 11 14.711 8.549 -2.945 1.00 0.00 C ATOM 137 C GLU A 11 14.257 7.241 -2.301 1.00 0.00 C ATOM 138 O GLU A 11 14.777 6.183 -2.658 1.00 0.00 O ATOM 139 CB GLU A 11 16.070 9.031 -2.419 1.00 0.00 C ATOM 140 CG GLU A 11 16.058 9.945 -1.182 1.00 0.00 C ATOM 141 CD GLU A 11 15.282 9.336 -0.022 1.00 0.00 C ATOM 142 OE1 GLU A 11 15.845 8.488 0.715 1.00 0.00 O ATOM 143 OE2 GLU A 11 14.092 9.690 0.131 1.00 0.00 O ATOM 0 H GLU A 11 13.349 9.714 -1.885 1.00 0.00 H new ATOM 0 HA GLU A 11 14.809 8.303 -4.002 1.00 0.00 H new ATOM 0 HB2 GLU A 11 16.673 8.153 -2.185 1.00 0.00 H new ATOM 0 HB3 GLU A 11 16.577 9.560 -3.226 1.00 0.00 H new ATOM 0 HG2 GLU A 11 17.083 10.141 -0.868 1.00 0.00 H new ATOM 0 HG3 GLU A 11 15.617 10.906 -1.447 1.00 0.00 H new ATOM 150 N CYS A 12 13.240 7.324 -1.450 1.00 0.00 N ATOM 151 CA CYS A 12 12.580 6.342 -0.602 1.00 0.00 C ATOM 152 C CYS A 12 13.538 5.455 0.199 1.00 0.00 C ATOM 153 O CYS A 12 13.479 5.411 1.427 1.00 0.00 O ATOM 154 CB CYS A 12 11.568 5.578 -1.457 1.00 0.00 C ATOM 155 SG CYS A 12 10.909 4.034 -0.772 1.00 0.00 S ATOM 0 H CYS A 12 12.791 8.231 -1.323 1.00 0.00 H new ATOM 0 HA CYS A 12 12.044 6.861 0.193 1.00 0.00 H new ATOM 0 HB2 CYS A 12 10.729 6.242 -1.663 1.00 0.00 H new ATOM 0 HB3 CYS A 12 12.037 5.351 -2.414 1.00 0.00 H new HETATM 160 N NH2 A 13 14.426 4.717 -0.436 1.00 0.00 N TER 163 NH2 A 13