USER MOD reduce.3.24.130724 H: found=0, std=0, add=65, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 66 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 4 SER OG : rot 180:sc= 0.0788 USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 7.353 5.040 3.029 1.00 0.00 N ATOM 11 CA CYS A 2 8.144 6.181 2.563 1.00 0.00 C ATOM 12 C CYS A 2 8.071 6.356 1.041 1.00 0.00 C ATOM 13 O CYS A 2 7.909 7.466 0.550 1.00 0.00 O ATOM 14 CB CYS A 2 9.573 6.118 3.126 1.00 0.00 C ATOM 15 SG CYS A 2 10.142 7.611 3.983 1.00 0.00 S ATOM 0 HA CYS A 2 7.702 7.094 2.961 1.00 0.00 H new ATOM 0 HB2 CYS A 2 9.636 5.278 3.817 1.00 0.00 H new ATOM 0 HB3 CYS A 2 10.259 5.908 2.305 1.00 0.00 H new ATOM 20 N CYS A 3 8.045 5.269 0.276 1.00 0.00 N ATOM 21 CA CYS A 3 7.544 5.270 -1.095 1.00 0.00 C ATOM 22 C CYS A 3 6.083 5.734 -1.117 1.00 0.00 C ATOM 23 O CYS A 3 5.652 6.372 -2.074 1.00 0.00 O ATOM 24 CB CYS A 3 7.658 3.852 -1.653 1.00 0.00 C ATOM 25 SG CYS A 3 9.265 3.088 -1.334 1.00 0.00 S ATOM 0 H CYS A 3 8.373 4.356 0.592 1.00 0.00 H new ATOM 0 HA CYS A 3 8.130 5.955 -1.708 1.00 0.00 H new ATOM 0 HB2 CYS A 3 6.875 3.232 -1.216 1.00 0.00 H new ATOM 0 HB3 CYS A 3 7.482 3.876 -2.728 1.00 0.00 H new ATOM 30 N SER A 4 5.351 5.445 -0.041 1.00 0.00 N ATOM 31 CA SER A 4 3.985 5.833 0.246 1.00 0.00 C ATOM 32 C SER A 4 3.851 7.301 0.675 1.00 0.00 C ATOM 33 O SER A 4 2.766 7.701 1.107 1.00 0.00 O ATOM 34 CB SER A 4 3.483 4.879 1.342 1.00 0.00 C ATOM 35 OG SER A 4 4.449 4.723 2.371 1.00 0.00 O ATOM 0 H SER A 4 5.742 4.883 0.715 1.00 0.00 H new ATOM 0 HA SER A 4 3.382 5.756 -0.659 1.00 0.00 H new ATOM 0 HB2 SER A 4 2.556 5.264 1.766 1.00 0.00 H new ATOM 0 HB3 SER A 4 3.254 3.907 0.905 1.00 0.00 H new ATOM 0 HG SER A 4 4.103 4.113 3.055 1.00 0.00 H new ATOM 41 N ASP A 5 4.912 8.117 0.614 1.00 0.00 N ATOM 42 CA ASP A 5 4.846 9.537 0.938 1.00 0.00 C ATOM 43 C ASP A 5 5.549 10.366 -0.137 1.00 0.00 C ATOM 44 O ASP A 5 6.731 10.143 -0.393 1.00 0.00 O ATOM 45 CB ASP A 5 5.445 9.827 2.312 1.00 0.00 C ATOM 46 CG ASP A 5 5.218 11.304 2.628 1.00 0.00 C ATOM 47 OD1 ASP A 5 4.115 11.649 3.115 1.00 0.00 O ATOM 48 OD2 ASP A 5 6.112 12.127 2.348 1.00 0.00 O ATOM 0 H ASP A 5 5.842 7.803 0.336 1.00 0.00 H new ATOM 0 HA ASP A 5 3.794 9.820 0.968 1.00 0.00 H new ATOM 0 HB2 ASP A 5 4.978 9.199 3.071 1.00 0.00 H new ATOM 0 HB3 ASP A 5 6.510 9.596 2.319 1.00 0.00 H new ATOM 53 N PRO A 6 4.877 11.332 -0.781 1.00 0.00 N ATOM 54 CA PRO A 6 5.466 12.107 -1.864 1.00 0.00 C ATOM 55 C PRO A 6 6.674 12.942 -1.427 1.00 0.00 C ATOM 56 O PRO A 6 7.543 13.203 -2.257 1.00 0.00 O ATOM 57 CB PRO A 6 4.333 12.976 -2.419 1.00 0.00 C ATOM 58 CG PRO A 6 3.307 13.030 -1.294 1.00 0.00 C ATOM 59 CD PRO A 6 3.488 11.696 -0.592 1.00 0.00 C ATOM 0 HA PRO A 6 5.873 11.443 -2.627 1.00 0.00 H new ATOM 0 HB2 PRO A 6 4.689 13.973 -2.680 1.00 0.00 H new ATOM 0 HB3 PRO A 6 3.907 12.543 -3.324 1.00 0.00 H new ATOM 0 HG2 PRO A 6 3.492 13.867 -0.621 1.00 0.00 H new ATOM 0 HG3 PRO A 6 2.294 13.148 -1.679 1.00 0.00 H new ATOM 0 HD2 PRO A 6 3.246 11.777 0.468 1.00 0.00 H new ATOM 0 HD3 PRO A 6 2.825 10.940 -1.013 1.00 0.00 H new ATOM 67 N ARG A 7 6.792 13.340 -0.153 1.00 0.00 N ATOM 68 CA ARG A 7 7.979 14.040 0.339 1.00 0.00 C ATOM 69 C ARG A 7 9.079 13.067 0.775 1.00 0.00 C ATOM 70 O ARG A 7 10.120 13.510 1.262 1.00 0.00 O ATOM 71 CB ARG A 7 7.573 15.068 1.412 1.00 0.00 C ATOM 72 CG ARG A 7 8.681 16.118 1.647 1.00 0.00 C ATOM 73 CD ARG A 7 8.175 17.541 1.937 1.00 0.00 C ATOM 74 NE ARG A 7 7.216 18.055 0.943 1.00 0.00 N ATOM 75 CZ ARG A 7 7.359 18.219 -0.376 1.00 0.00 C ATOM 76 NH1 ARG A 7 8.510 17.954 -0.989 1.00 0.00 N ATOM 77 NH2 ARG A 7 6.316 18.650 -1.073 1.00 0.00 N ATOM 0 H ARG A 7 6.075 13.187 0.556 1.00 0.00 H new ATOM 0 HA ARG A 7 8.430 14.605 -0.477 1.00 0.00 H new ATOM 0 HB2 ARG A 7 6.655 15.570 1.106 1.00 0.00 H new ATOM 0 HB3 ARG A 7 7.357 14.552 2.347 1.00 0.00 H new ATOM 0 HG2 ARG A 7 9.300 15.791 2.483 1.00 0.00 H new ATOM 0 HG3 ARG A 7 9.324 16.149 0.767 1.00 0.00 H new ATOM 0 HD2 ARG A 7 7.704 17.554 2.920 1.00 0.00 H new ATOM 0 HD3 ARG A 7 9.030 18.216 1.984 1.00 0.00 H new ATOM 0 HE ARG A 7 6.307 18.326 1.318 1.00 0.00 H new ATOM 0 HH11 ARG A 7 9.309 17.617 -0.451 1.00 0.00 H new ATOM 0 HH12 ARG A 7 8.594 18.087 -1.997 1.00 0.00 H new ATOM 0 HH21 ARG A 7 5.434 18.847 -0.601 1.00 0.00 H new ATOM 0 HH22 ARG A 7 6.396 18.784 -2.081 1.00 0.00 H new ATOM 91 N CYS A 8 8.902 11.762 0.568 1.00 0.00 N ATOM 92 CA CYS A 8 9.923 10.735 0.755 1.00 0.00 C ATOM 93 C CYS A 8 10.131 9.915 -0.531 1.00 0.00 C ATOM 94 O CYS A 8 11.097 9.157 -0.642 1.00 0.00 O ATOM 95 CB CYS A 8 9.573 9.871 1.971 1.00 0.00 C ATOM 96 SG CYS A 8 10.920 8.790 2.521 1.00 0.00 S ATOM 0 H CYS A 8 8.010 11.379 0.254 1.00 0.00 H new ATOM 0 HA CYS A 8 10.882 11.211 0.961 1.00 0.00 H new ATOM 0 HB2 CYS A 8 9.284 10.523 2.796 1.00 0.00 H new ATOM 0 HB3 CYS A 8 8.704 9.258 1.730 1.00 0.00 H new ATOM 101 N ALA A 9 9.319 10.145 -1.570 1.00 0.00 N ATOM 102 CA ALA A 9 9.542 9.705 -2.945 1.00 0.00 C ATOM 103 C ALA A 9 10.833 10.284 -3.550 1.00 0.00 C ATOM 104 O ALA A 9 11.248 9.812 -4.611 1.00 0.00 O ATOM 105 CB ALA A 9 8.331 10.092 -3.799 1.00 0.00 C ATOM 0 H ALA A 9 8.449 10.668 -1.466 1.00 0.00 H new ATOM 0 HA ALA A 9 9.664 8.622 -2.934 1.00 0.00 H new ATOM 0 HB1 ALA A 9 8.491 9.766 -4.827 1.00 0.00 H new ATOM 0 HB2 ALA A 9 7.437 9.612 -3.401 1.00 0.00 H new ATOM 0 HB3 ALA A 9 8.201 11.174 -3.777 1.00 0.00 H new ATOM 111 N TRP A 10 11.505 11.216 -2.861 1.00 0.00 N ATOM 112 CA TRP A 10 12.875 11.646 -3.111 1.00 0.00 C ATOM 113 C TRP A 10 13.792 10.453 -3.370 1.00 0.00 C ATOM 114 O TRP A 10 14.613 10.501 -4.288 1.00 0.00 O ATOM 115 CB TRP A 10 13.382 12.442 -1.896 1.00 0.00 C ATOM 116 CG TRP A 10 13.499 13.921 -2.063 1.00 0.00 C ATOM 117 CD1 TRP A 10 12.479 14.804 -2.121 1.00 0.00 C ATOM 118 CD2 TRP A 10 14.723 14.707 -2.184 1.00 0.00 C ATOM 119 NE1 TRP A 10 12.987 16.081 -2.255 1.00 0.00 N ATOM 120 CE2 TRP A 10 14.365 16.079 -2.326 1.00 0.00 C ATOM 121 CE3 TRP A 10 16.100 14.394 -2.176 1.00 0.00 C ATOM 122 CZ2 TRP A 10 15.328 17.089 -2.480 1.00 0.00 C ATOM 123 CZ3 TRP A 10 17.073 15.396 -2.349 1.00 0.00 C ATOM 124 CH2 TRP A 10 16.689 16.740 -2.502 1.00 0.00 C ATOM 0 H TRP A 10 11.081 11.711 -2.076 1.00 0.00 H new ATOM 0 HA TRP A 10 12.886 12.275 -4.001 1.00 0.00 H new ATOM 0 HB2 TRP A 10 12.713 12.246 -1.058 1.00 0.00 H new ATOM 0 HB3 TRP A 10 14.362 12.053 -1.619 1.00 0.00 H new ATOM 0 HD1 TRP A 10 11.430 14.551 -2.070 1.00 0.00 H new ATOM 0 HE1 TRP A 10 12.413 16.923 -2.296 1.00 0.00 H new ATOM 0 HE3 TRP A 10 16.411 13.370 -2.035 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 15.027 18.121 -2.580 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 18.120 15.131 -2.364 1.00 0.00 H new ATOM 0 HH2 TRP A 10 17.440 17.504 -2.636 1.00 0.00 H new ATOM 135 N GLU A 11 13.650 9.383 -2.586 1.00 0.00 N ATOM 136 CA GLU A 11 14.333 8.129 -2.760 1.00 0.00 C ATOM 137 C GLU A 11 13.408 6.930 -2.525 1.00 0.00 C ATOM 138 O GLU A 11 13.880 5.791 -2.518 1.00 0.00 O ATOM 139 CB GLU A 11 15.529 8.126 -1.812 1.00 0.00 C ATOM 140 CG GLU A 11 15.241 8.461 -0.343 1.00 0.00 C ATOM 141 CD GLU A 11 16.423 8.095 0.557 1.00 0.00 C ATOM 142 OE1 GLU A 11 17.586 8.379 0.180 1.00 0.00 O ATOM 143 OE2 GLU A 11 16.197 7.545 1.660 1.00 0.00 O ATOM 0 H GLU A 11 13.024 9.381 -1.780 1.00 0.00 H new ATOM 0 HA GLU A 11 14.672 8.028 -3.791 1.00 0.00 H new ATOM 0 HB2 GLU A 11 15.993 7.141 -1.852 1.00 0.00 H new ATOM 0 HB3 GLU A 11 16.263 8.840 -2.187 1.00 0.00 H new ATOM 0 HG2 GLU A 11 15.025 9.525 -0.247 1.00 0.00 H new ATOM 0 HG3 GLU A 11 14.351 7.924 -0.014 1.00 0.00 H new ATOM 150 N CYS A 12 12.104 7.164 -2.332 1.00 0.00 N ATOM 151 CA CYS A 12 11.151 6.178 -1.843 1.00 0.00 C ATOM 152 C CYS A 12 11.721 5.582 -0.551 1.00 0.00 C ATOM 153 O CYS A 12 11.912 4.387 -0.368 1.00 0.00 O ATOM 154 CB CYS A 12 10.746 5.299 -3.038 1.00 0.00 C ATOM 155 SG CYS A 12 10.404 3.513 -2.964 1.00 0.00 S ATOM 0 H CYS A 12 11.678 8.072 -2.519 1.00 0.00 H new ATOM 0 HA CYS A 12 10.181 6.538 -1.500 1.00 0.00 H new ATOM 0 HB2 CYS A 12 9.848 5.757 -3.453 1.00 0.00 H new ATOM 0 HB3 CYS A 12 11.537 5.420 -3.778 1.00 0.00 H new