USER MOD reduce.3.24.130724 H: found=0, std=0, add=71, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 70 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 USER MOD Single : A 8 CYS SG : rot -34:sc= 0.00606 USER MOD Single : A 12 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 26 N ALA A 3 60.036 0.144 25.556 1.00 0.00 N ATOM 27 CA ALA A 3 59.872 1.597 25.401 1.00 0.00 C ATOM 28 C ALA A 3 59.627 2.074 23.945 1.00 0.00 C ATOM 29 O ALA A 3 58.904 3.056 23.736 1.00 0.00 O ATOM 30 CB ALA A 3 61.096 2.289 26.010 1.00 0.00 C ATOM 0 HA ALA A 3 58.960 1.875 25.929 1.00 0.00 H new ATOM 0 HB1 ALA A 3 60.993 3.369 25.905 1.00 0.00 H new ATOM 0 HB2 ALA A 3 61.170 2.033 27.067 1.00 0.00 H new ATOM 0 HB3 ALA A 3 61.996 1.958 25.492 1.00 0.00 H new ATOM 36 N SER A 4 60.186 1.384 22.941 1.00 0.00 N ATOM 37 CA SER A 4 59.936 1.651 21.511 1.00 0.00 C ATOM 38 C SER A 4 58.641 1.020 20.968 1.00 0.00 C ATOM 39 O SER A 4 58.273 1.297 19.825 1.00 0.00 O ATOM 40 CB SER A 4 61.138 1.230 20.650 1.00 0.00 C ATOM 41 OG SER A 4 62.234 2.110 20.836 1.00 0.00 O ATOM 0 H SER A 4 60.835 0.613 23.098 1.00 0.00 H new ATOM 0 HA SER A 4 59.799 2.730 21.441 1.00 0.00 H new ATOM 0 HB2 SER A 4 61.436 0.214 20.908 1.00 0.00 H new ATOM 0 HB3 SER A 4 60.850 1.220 19.599 1.00 0.00 H new ATOM 0 HG SER A 4 62.986 1.819 20.279 1.00 0.00 H new ATOM 47 N ASP A 5 57.925 0.217 21.760 1.00 0.00 N ATOM 48 CA ASP A 5 56.674 -0.475 21.414 1.00 0.00 C ATOM 49 C ASP A 5 55.530 -0.127 22.404 1.00 0.00 C ATOM 50 O ASP A 5 55.200 -0.935 23.277 1.00 0.00 O ATOM 51 CB ASP A 5 56.959 -1.990 21.359 1.00 0.00 C ATOM 52 CG ASP A 5 55.742 -2.824 20.921 1.00 0.00 C ATOM 53 OD1 ASP A 5 55.049 -2.441 19.943 1.00 0.00 O1- ATOM 54 OD2 ASP A 5 55.486 -3.888 21.533 1.00 0.00 O ATOM 0 H ASP A 5 58.218 0.019 22.717 1.00 0.00 H new ATOM 0 HA ASP A 5 56.326 -0.140 20.437 1.00 0.00 H new ATOM 0 HB2 ASP A 5 57.783 -2.173 20.669 1.00 0.00 H new ATOM 0 HB3 ASP A 5 57.286 -2.327 22.343 1.00 0.00 H new ATOM 59 N PRO A 6 54.874 1.050 22.274 1.00 0.00 N ATOM 60 CA PRO A 6 53.738 1.481 23.106 1.00 0.00 C ATOM 61 C PRO A 6 52.659 0.417 23.379 1.00 0.00 C ATOM 62 O PRO A 6 52.110 0.362 24.485 1.00 0.00 O ATOM 63 CB PRO A 6 53.150 2.678 22.357 1.00 0.00 C ATOM 64 CG PRO A 6 54.399 3.340 21.784 1.00 0.00 C ATOM 65 CD PRO A 6 55.255 2.141 21.384 1.00 0.00 C ATOM 0 HA PRO A 6 54.097 1.711 24.109 1.00 0.00 H new ATOM 0 HB2 PRO A 6 52.457 2.369 21.575 1.00 0.00 H new ATOM 0 HB3 PRO A 6 52.603 3.346 23.022 1.00 0.00 H new ATOM 0 HG2 PRO A 6 54.166 3.975 20.929 1.00 0.00 H new ATOM 0 HG3 PRO A 6 54.900 3.968 22.521 1.00 0.00 H new ATOM 0 HD2 PRO A 6 55.083 1.871 20.342 1.00 0.00 H new ATOM 0 HD3 PRO A 6 56.316 2.371 21.483 1.00 0.00 H new ATOM 73 N ARG A 7 52.374 -0.457 22.402 1.00 0.00 N ATOM 74 CA ARG A 7 51.468 -1.618 22.529 1.00 0.00 C ATOM 75 C ARG A 7 51.832 -2.579 23.675 1.00 0.00 C ATOM 76 O ARG A 7 50.925 -3.170 24.268 1.00 0.00 O ATOM 77 CB ARG A 7 51.468 -2.375 21.190 1.00 0.00 C ATOM 78 CG ARG A 7 50.807 -1.627 20.016 1.00 0.00 C ATOM 79 CD ARG A 7 49.278 -1.776 19.973 1.00 0.00 C ATOM 80 NE ARG A 7 48.567 -0.844 20.871 1.00 0.00 N ATOM 81 CZ ARG A 7 47.450 -1.078 21.539 1.00 0.00 C ATOM 82 NH1 ARG A 7 46.904 -2.253 21.653 1.00 0.00 N1+ ATOM 83 NH2 ARG A 7 46.848 -0.083 22.106 1.00 0.00 N ATOM 0 H ARG A 7 52.779 -0.376 21.469 1.00 0.00 H new ATOM 0 HA ARG A 7 50.479 -1.232 22.776 1.00 0.00 H new ATOM 0 HB2 ARG A 7 52.499 -2.604 20.920 1.00 0.00 H new ATOM 0 HB3 ARG A 7 50.956 -3.327 21.329 1.00 0.00 H new ATOM 0 HG2 ARG A 7 51.059 -0.569 20.083 1.00 0.00 H new ATOM 0 HG3 ARG A 7 51.226 -1.996 19.080 1.00 0.00 H new ATOM 0 HD2 ARG A 7 48.934 -1.616 18.951 1.00 0.00 H new ATOM 0 HD3 ARG A 7 49.013 -2.799 20.241 1.00 0.00 H new ATOM 0 HE ARG A 7 48.982 0.080 20.989 1.00 0.00 H new ATOM 0 HH11 ARG A 7 47.340 -3.063 21.212 1.00 0.00 H new ATOM 0 HH12 ARG A 7 46.040 -2.365 22.184 1.00 0.00 H new ATOM 0 HH21 ARG A 7 47.236 0.857 22.032 1.00 0.00 H new ATOM 0 HH22 ARG A 7 45.985 -0.239 22.627 1.00 0.00 H new ATOM 97 N CYS A 8 53.118 -2.741 24.003 1.00 0.00 N ATOM 98 CA CYS A 8 53.587 -3.535 25.143 1.00 0.00 C ATOM 99 C CYS A 8 54.106 -2.671 26.296 1.00 0.00 C ATOM 100 O CYS A 8 54.157 -3.131 27.436 1.00 0.00 O ATOM 101 CB CYS A 8 54.714 -4.457 24.691 1.00 0.00 C ATOM 102 SG CYS A 8 55.063 -5.788 25.875 1.00 0.00 S ATOM 0 H CYS A 8 53.878 -2.315 23.472 1.00 0.00 H new ATOM 0 HA CYS A 8 52.729 -4.102 25.506 1.00 0.00 H new ATOM 0 HB2 CYS A 8 54.453 -4.895 23.728 1.00 0.00 H new ATOM 0 HB3 CYS A 8 55.618 -3.868 24.539 1.00 0.00 H new ATOM 0 HG CYS A 8 54.866 -5.355 27.085 1.00 0.00 H new ATOM 107 N ALA A 9 54.485 -1.415 26.037 1.00 0.00 N ATOM 108 CA ALA A 9 54.928 -0.493 27.081 1.00 0.00 C ATOM 109 C ALA A 9 53.915 -0.405 28.245 1.00 0.00 C ATOM 110 O ALA A 9 54.282 -0.319 29.415 1.00 0.00 O ATOM 111 CB ALA A 9 55.128 0.888 26.454 1.00 0.00 C ATOM 0 H ALA A 9 54.492 -1.013 25.100 1.00 0.00 H new ATOM 0 HA ALA A 9 55.863 -0.864 27.500 1.00 0.00 H new ATOM 0 HB1 ALA A 9 55.459 1.590 27.219 1.00 0.00 H new ATOM 0 HB2 ALA A 9 55.881 0.825 25.669 1.00 0.00 H new ATOM 0 HB3 ALA A 9 54.186 1.234 26.027 1.00 0.00 H new ATOM 117 N TRP A 10 52.634 -0.525 27.883 1.00 0.00 N ATOM 118 CA TRP A 10 51.462 -0.955 28.659 1.00 0.00 C ATOM 119 C TRP A 10 51.743 -1.812 29.915 1.00 0.00 C ATOM 120 O TRP A 10 51.153 -1.574 30.972 1.00 0.00 O ATOM 121 CB TRP A 10 50.656 -1.798 27.654 1.00 0.00 C ATOM 122 CG TRP A 10 49.181 -1.885 27.854 1.00 0.00 C ATOM 123 CD1 TRP A 10 48.284 -1.282 27.047 1.00 0.00 C ATOM 124 CD2 TRP A 10 48.400 -2.665 28.814 1.00 0.00 C ATOM 125 NE1 TRP A 10 47.006 -1.641 27.421 1.00 0.00 N ATOM 126 CE2 TRP A 10 47.017 -2.485 28.510 1.00 0.00 C ATOM 127 CE3 TRP A 10 48.707 -3.536 29.885 1.00 0.00 C ATOM 128 CZ2 TRP A 10 45.999 -3.118 29.237 1.00 0.00 C ATOM 129 CZ3 TRP A 10 47.690 -4.170 30.626 1.00 0.00 C ATOM 130 CH2 TRP A 10 46.338 -3.965 30.305 1.00 0.00 C ATOM 0 H TRP A 10 52.360 -0.297 26.927 1.00 0.00 H new ATOM 0 HA TRP A 10 50.965 -0.072 29.061 1.00 0.00 H new ATOM 0 HB2 TRP A 10 50.837 -1.396 26.657 1.00 0.00 H new ATOM 0 HB3 TRP A 10 51.057 -2.811 27.667 1.00 0.00 H new ATOM 0 HD1 TRP A 10 48.530 -0.618 26.231 1.00 0.00 H new ATOM 0 HE1 TRP A 10 46.159 -1.322 26.951 1.00 0.00 H new ATOM 0 HE3 TRP A 10 49.741 -3.719 30.140 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 44.963 -2.956 28.978 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 47.952 -4.819 31.448 1.00 0.00 H new ATOM 0 HH2 TRP A 10 45.564 -4.456 30.876 1.00 0.00 H new ATOM 141 N ARG A 11 52.621 -2.820 29.814 1.00 0.00 N ATOM 142 CA ARG A 11 53.003 -3.786 30.867 1.00 0.00 C ATOM 143 C ARG A 11 54.273 -3.377 31.632 1.00 0.00 C ATOM 144 O ARG A 11 54.452 -3.767 32.790 1.00 0.00 O ATOM 145 CB ARG A 11 53.165 -5.150 30.156 1.00 0.00 C ATOM 146 CG ARG A 11 53.739 -6.283 31.020 1.00 0.00 C ATOM 147 CD ARG A 11 53.844 -7.589 30.218 1.00 0.00 C ATOM 148 NE ARG A 11 54.691 -8.567 30.923 1.00 0.00 N ATOM 149 CZ ARG A 11 54.640 -9.885 30.863 1.00 0.00 C ATOM 150 NH1 ARG A 11 53.802 -10.524 30.097 1.00 0.00 N1+ ATOM 151 NH2 ARG A 11 55.448 -10.597 31.598 1.00 0.00 N ATOM 0 H ARG A 11 53.118 -2.998 28.941 1.00 0.00 H new ATOM 0 HA ARG A 11 52.234 -3.828 31.638 1.00 0.00 H new ATOM 0 HB2 ARG A 11 52.191 -5.462 29.780 1.00 0.00 H new ATOM 0 HB3 ARG A 11 53.812 -5.014 29.290 1.00 0.00 H new ATOM 0 HG2 ARG A 11 54.724 -5.999 31.390 1.00 0.00 H new ATOM 0 HG3 ARG A 11 53.103 -6.438 31.892 1.00 0.00 H new ATOM 0 HD2 ARG A 11 52.849 -8.007 30.063 1.00 0.00 H new ATOM 0 HD3 ARG A 11 54.261 -7.384 29.232 1.00 0.00 H new ATOM 0 HE ARG A 11 55.408 -8.176 31.535 1.00 0.00 H new ATOM 0 HH11 ARG A 11 53.149 -10.004 29.511 1.00 0.00 H new ATOM 0 HH12 ARG A 11 53.799 -11.544 30.084 1.00 0.00 H new ATOM 0 HH21 ARG A 11 56.116 -10.136 32.216 1.00 0.00 H new ATOM 0 HH22 ARG A 11 55.412 -11.615 31.555 1.00 0.00 H new ATOM 165 N CYS A 12 55.162 -2.620 30.995 1.00 0.00 N ATOM 166 CA CYS A 12 56.549 -2.425 31.428 1.00 0.00 C ATOM 167 C CYS A 12 56.870 -1.028 31.990 1.00 0.00 C ATOM 168 O CYS A 12 57.962 -0.821 32.514 1.00 0.00 O ATOM 169 CB CYS A 12 57.458 -2.761 30.241 1.00 0.00 C ATOM 170 SG CYS A 12 57.283 -4.478 29.674 1.00 0.00 S ATOM 0 H CYS A 12 54.935 -2.111 30.141 1.00 0.00 H new ATOM 0 HA CYS A 12 56.722 -3.091 32.274 1.00 0.00 H new ATOM 0 HB2 CYS A 12 57.231 -2.087 29.415 1.00 0.00 H new ATOM 0 HB3 CYS A 12 58.495 -2.582 30.523 1.00 0.00 H new ATOM 0 HG CYS A 12 58.080 -4.686 28.668 1.00 0.00 H new