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 USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 7.935 4.639 3.482 1.00 0.00 N ATOM 11 CA CYS A 2 8.193 6.060 3.282 1.00 0.00 C ATOM 12 C CYS A 2 7.815 6.467 1.857 1.00 0.00 C ATOM 13 O CYS A 2 7.102 7.448 1.679 1.00 0.00 O ATOM 14 CB CYS A 2 9.671 6.360 3.578 1.00 0.00 C ATOM 15 SG CYS A 2 9.994 7.952 4.382 1.00 0.00 S ATOM 0 HA CYS A 2 7.580 6.645 3.968 1.00 0.00 H new ATOM 0 HB2 CYS A 2 10.066 5.565 4.211 1.00 0.00 H new ATOM 0 HB3 CYS A 2 10.226 6.326 2.641 1.00 0.00 H new ATOM 20 N CYS A 3 8.212 5.679 0.850 1.00 0.00 N ATOM 21 CA CYS A 3 7.996 5.934 -0.576 1.00 0.00 C ATOM 22 C CYS A 3 6.539 6.250 -0.933 1.00 0.00 C ATOM 23 O CYS A 3 6.288 6.961 -1.906 1.00 0.00 O ATOM 24 CB CYS A 3 8.457 4.695 -1.357 1.00 0.00 C ATOM 25 SG CYS A 3 8.050 4.704 -3.124 1.00 0.00 S ATOM 0 H CYS A 3 8.715 4.807 1.017 1.00 0.00 H new ATOM 0 HA CYS A 3 8.571 6.821 -0.842 1.00 0.00 H new ATOM 0 HB2 CYS A 3 9.537 4.598 -1.249 1.00 0.00 H new ATOM 0 HB3 CYS A 3 8.011 3.811 -0.902 1.00 0.00 H new ATOM 30 N SER A 4 5.592 5.731 -0.148 1.00 0.00 N ATOM 31 CA SER A 4 4.167 5.846 -0.394 1.00 0.00 C ATOM 32 C SER A 4 3.656 7.264 -0.089 1.00 0.00 C ATOM 33 O SER A 4 2.465 7.513 -0.286 1.00 0.00 O ATOM 34 CB SER A 4 3.448 4.821 0.499 1.00 0.00 C ATOM 35 OG SER A 4 3.040 3.707 -0.269 1.00 0.00 O ATOM 0 H SER A 4 5.810 5.206 0.699 1.00 0.00 H new ATOM 0 HA SER A 4 3.964 5.650 -1.447 1.00 0.00 H new ATOM 0 HB2 SER A 4 4.112 4.496 1.300 1.00 0.00 H new ATOM 0 HB3 SER A 4 2.581 5.284 0.971 1.00 0.00 H new ATOM 0 HG SER A 4 2.585 3.060 0.309 1.00 0.00 H new ATOM 41 N ASP A 5 4.486 8.183 0.411 1.00 0.00 N ATOM 42 CA ASP A 5 4.150 9.594 0.566 1.00 0.00 C ATOM 43 C ASP A 5 5.105 10.417 -0.304 1.00 0.00 C ATOM 44 O ASP A 5 6.316 10.171 -0.270 1.00 0.00 O ATOM 45 CB ASP A 5 4.256 10.017 2.032 1.00 0.00 C ATOM 46 CG ASP A 5 3.923 11.500 2.161 1.00 0.00 C ATOM 47 OD1 ASP A 5 4.854 12.329 2.062 1.00 0.00 O ATOM 48 OD2 ASP A 5 2.729 11.837 2.341 1.00 0.00 O ATOM 0 H ASP A 5 5.430 7.958 0.725 1.00 0.00 H new ATOM 0 HA ASP A 5 3.121 9.765 0.249 1.00 0.00 H new ATOM 0 HB2 ASP A 5 3.573 9.426 2.642 1.00 0.00 H new ATOM 0 HB3 ASP A 5 5.262 9.826 2.404 1.00 0.00 H new ATOM 53 N PRO A 6 4.613 11.397 -1.082 1.00 0.00 N ATOM 54 CA PRO A 6 5.448 12.110 -2.036 1.00 0.00 C ATOM 55 C PRO A 6 6.561 12.919 -1.362 1.00 0.00 C ATOM 56 O PRO A 6 7.608 13.121 -1.980 1.00 0.00 O ATOM 57 CB PRO A 6 4.496 12.985 -2.856 1.00 0.00 C ATOM 58 CG PRO A 6 3.287 13.168 -1.941 1.00 0.00 C ATOM 59 CD PRO A 6 3.233 11.848 -1.179 1.00 0.00 C ATOM 0 HA PRO A 6 5.986 11.412 -2.678 1.00 0.00 H new ATOM 0 HB2 PRO A 6 4.952 13.941 -3.112 1.00 0.00 H new ATOM 0 HB3 PRO A 6 4.218 12.504 -3.794 1.00 0.00 H new ATOM 0 HG2 PRO A 6 3.414 14.017 -1.269 1.00 0.00 H new ATOM 0 HG3 PRO A 6 2.374 13.344 -2.509 1.00 0.00 H new ATOM 0 HD2 PRO A 6 2.794 11.983 -0.190 1.00 0.00 H new ATOM 0 HD3 PRO A 6 2.617 11.117 -1.704 1.00 0.00 H new ATOM 67 N ARG A 7 6.424 13.333 -0.094 1.00 0.00 N ATOM 68 CA ARG A 7 7.497 14.029 0.609 1.00 0.00 C ATOM 69 C ARG A 7 8.609 13.092 1.079 1.00 0.00 C ATOM 70 O ARG A 7 9.600 13.558 1.649 1.00 0.00 O ATOM 71 CB ARG A 7 6.926 14.881 1.758 1.00 0.00 C ATOM 72 CG ARG A 7 7.669 16.225 1.854 1.00 0.00 C ATOM 73 CD ARG A 7 7.039 17.401 1.082 1.00 0.00 C ATOM 74 NE ARG A 7 6.371 17.033 -0.181 1.00 0.00 N ATOM 75 CZ ARG A 7 6.913 16.807 -1.383 1.00 0.00 C ATOM 76 NH1 ARG A 7 8.220 16.922 -1.584 1.00 0.00 N ATOM 77 NH2 ARG A 7 6.122 16.432 -2.379 1.00 0.00 N ATOM 0 H ARG A 7 5.579 13.195 0.460 1.00 0.00 H new ATOM 0 HA ARG A 7 7.971 14.701 -0.107 1.00 0.00 H new ATOM 0 HB2 ARG A 7 5.863 15.057 1.594 1.00 0.00 H new ATOM 0 HB3 ARG A 7 7.018 14.340 2.700 1.00 0.00 H new ATOM 0 HG2 ARG A 7 7.741 16.503 2.905 1.00 0.00 H new ATOM 0 HG3 ARG A 7 8.687 16.082 1.491 1.00 0.00 H new ATOM 0 HD2 ARG A 7 6.313 17.893 1.729 1.00 0.00 H new ATOM 0 HD3 ARG A 7 7.818 18.131 0.864 1.00 0.00 H new ATOM 0 HE ARG A 7 5.357 16.938 -0.131 1.00 0.00 H new ATOM 0 HH11 ARG A 7 8.833 17.188 -0.813 1.00 0.00 H new ATOM 0 HH12 ARG A 7 8.611 16.745 -2.509 1.00 0.00 H new ATOM 0 HH21 ARG A 7 5.120 16.321 -2.221 1.00 0.00 H new ATOM 0 HH22 ARG A 7 6.515 16.255 -3.303 1.00 0.00 H new ATOM 91 N CYS A 8 8.498 11.796 0.806 1.00 0.00 N ATOM 92 CA CYS A 8 9.561 10.821 0.993 1.00 0.00 C ATOM 93 C CYS A 8 9.806 9.990 -0.277 1.00 0.00 C ATOM 94 O CYS A 8 10.577 9.031 -0.245 1.00 0.00 O ATOM 95 CB CYS A 8 9.274 9.984 2.240 1.00 0.00 C ATOM 96 SG CYS A 8 10.729 9.140 2.911 1.00 0.00 S ATOM 0 H CYS A 8 7.640 11.385 0.438 1.00 0.00 H new ATOM 0 HA CYS A 8 10.504 11.340 1.166 1.00 0.00 H new ATOM 0 HB2 CYS A 8 8.854 10.631 3.011 1.00 0.00 H new ATOM 0 HB3 CYS A 8 8.514 9.241 1.999 1.00 0.00 H new ATOM 101 N ALA A 9 9.252 10.375 -1.430 1.00 0.00 N ATOM 102 CA ALA A 9 9.683 9.928 -2.755 1.00 0.00 C ATOM 103 C ALA A 9 11.036 10.573 -3.115 1.00 0.00 C ATOM 104 O ALA A 9 11.186 11.170 -4.184 1.00 0.00 O ATOM 105 CB ALA A 9 8.585 10.296 -3.763 1.00 0.00 C ATOM 0 H ALA A 9 8.468 11.026 -1.467 1.00 0.00 H new ATOM 0 HA ALA A 9 9.831 8.848 -2.772 1.00 0.00 H new ATOM 0 HB1 ALA A 9 8.883 9.973 -4.760 1.00 0.00 H new ATOM 0 HB2 ALA A 9 7.655 9.801 -3.484 1.00 0.00 H new ATOM 0 HB3 ALA A 9 8.436 11.376 -3.761 1.00 0.00 H new ATOM 111 N TRP A 10 12.019 10.517 -2.214 1.00 0.00 N ATOM 112 CA TRP A 10 13.365 11.006 -2.442 1.00 0.00 C ATOM 113 C TRP A 10 14.021 10.193 -3.547 1.00 0.00 C ATOM 114 O TRP A 10 14.369 10.730 -4.598 1.00 0.00 O ATOM 115 CB TRP A 10 14.154 10.955 -1.130 1.00 0.00 C ATOM 116 CG TRP A 10 14.279 12.300 -0.512 1.00 0.00 C ATOM 117 CD1 TRP A 10 13.274 12.974 0.084 1.00 0.00 C ATOM 118 CD2 TRP A 10 15.414 13.210 -0.563 1.00 0.00 C ATOM 119 NE1 TRP A 10 13.719 14.231 0.434 1.00 0.00 N ATOM 120 CE2 TRP A 10 15.025 14.439 0.043 1.00 0.00 C ATOM 121 CE3 TRP A 10 16.707 13.146 -1.121 1.00 0.00 C ATOM 122 CZ2 TRP A 10 15.881 15.547 0.090 1.00 0.00 C ATOM 123 CZ3 TRP A 10 17.563 14.261 -1.101 1.00 0.00 C ATOM 124 CH2 TRP A 10 17.152 15.462 -0.499 1.00 0.00 C ATOM 0 H TRP A 10 11.889 10.119 -1.284 1.00 0.00 H new ATOM 0 HA TRP A 10 13.344 12.045 -2.771 1.00 0.00 H new ATOM 0 HB2 TRP A 10 13.658 10.279 -0.433 1.00 0.00 H new ATOM 0 HB3 TRP A 10 15.147 10.547 -1.318 1.00 0.00 H new ATOM 0 HD1 TRP A 10 12.280 12.590 0.259 1.00 0.00 H new ATOM 0 HE1 TRP A 10 13.151 14.923 0.923 1.00 0.00 H new ATOM 0 HE3 TRP A 10 17.046 12.225 -1.572 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 15.566 16.459 0.575 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 18.542 14.194 -1.551 1.00 0.00 H new ATOM 0 HH2 TRP A 10 17.812 16.317 -0.490 1.00 0.00 H new ATOM 135 N GLU A 11 14.165 8.898 -3.306 1.00 0.00 N ATOM 136 CA GLU A 11 14.633 7.905 -4.261 1.00 0.00 C ATOM 137 C GLU A 11 13.776 6.631 -4.179 1.00 0.00 C ATOM 138 O GLU A 11 13.834 5.775 -5.062 1.00 0.00 O ATOM 139 CB GLU A 11 16.135 7.724 -4.003 1.00 0.00 C ATOM 140 CG GLU A 11 16.836 6.651 -4.843 1.00 0.00 C ATOM 141 CD GLU A 11 16.919 5.281 -4.163 1.00 0.00 C ATOM 142 OE1 GLU A 11 17.029 5.203 -2.915 1.00 0.00 O ATOM 143 OE2 GLU A 11 16.978 4.254 -4.876 1.00 0.00 O ATOM 0 H GLU A 11 13.948 8.492 -2.396 1.00 0.00 H new ATOM 0 HA GLU A 11 14.515 8.217 -5.299 1.00 0.00 H new ATOM 0 HB2 GLU A 11 16.632 8.678 -4.180 1.00 0.00 H new ATOM 0 HB3 GLU A 11 16.276 7.482 -2.950 1.00 0.00 H new ATOM 0 HG2 GLU A 11 16.307 6.543 -5.790 1.00 0.00 H new ATOM 0 HG3 GLU A 11 17.845 6.990 -5.078 1.00 0.00 H new ATOM 150 N CYS A 12 12.877 6.586 -3.192 1.00 0.00 N ATOM 151 CA CYS A 12 11.883 5.587 -2.828 1.00 0.00 C ATOM 152 C CYS A 12 12.427 4.174 -2.577 1.00 0.00 C ATOM 153 O CYS A 12 11.992 3.528 -1.626 1.00 0.00 O ATOM 154 CB CYS A 12 10.750 5.652 -3.854 1.00 0.00 C ATOM 155 SG CYS A 12 9.757 4.154 -4.046 1.00 0.00 S ATOM 0 H CYS A 12 12.829 7.368 -2.539 1.00 0.00 H new ATOM 0 HA CYS A 12 11.496 5.837 -1.840 1.00 0.00 H new ATOM 0 HB2 CYS A 12 10.085 6.470 -3.578 1.00 0.00 H new ATOM 0 HB3 CYS A 12 11.180 5.904 -4.823 1.00 0.00 H new