USER MOD reduce.3.24.130724 H: found=0, std=0, add=78, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 78 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 Set 1.1: A 1 GLY N :NH3+ 160:sc= 0.818 (180deg=0) USER MOD Set 1.2: A 4 SER OG : rot -160:sc= 0.732 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.372 7.345 3.319 1.00 0.00 N ATOM 2 CA GLY A 1 4.272 6.686 4.038 1.00 0.00 C ATOM 3 C GLY A 1 3.841 5.412 3.334 1.00 0.00 C ATOM 4 O GLY A 1 4.565 4.915 2.476 1.00 0.00 O ATOM 0 H1 GLY A 1 5.422 8.344 3.602 1.00 0.00 H new ATOM 0 H2 GLY A 1 6.270 6.874 3.551 1.00 0.00 H new ATOM 0 H3 GLY A 1 5.203 7.284 2.295 1.00 0.00 H new ATOM 0 HA2 GLY A 1 4.587 6.454 5.055 1.00 0.00 H new ATOM 0 HA3 GLY A 1 3.424 7.367 4.114 1.00 0.00 H new ATOM 10 N CYS A 2 2.658 4.889 3.672 1.00 0.00 N ATOM 11 CA CYS A 2 2.064 3.683 3.088 1.00 0.00 C ATOM 12 C CYS A 2 2.070 3.764 1.553 1.00 0.00 C ATOM 13 O CYS A 2 2.685 2.917 0.909 1.00 0.00 O ATOM 14 CB CYS A 2 0.668 3.499 3.719 1.00 0.00 C ATOM 15 SG CYS A 2 -0.475 2.273 3.040 1.00 0.00 S ATOM 0 H CYS A 2 2.066 5.311 4.387 1.00 0.00 H new ATOM 0 HA CYS A 2 2.648 2.791 3.314 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.817 3.256 4.771 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.166 4.466 3.683 1.00 0.00 H new ATOM 20 N CYS A 3 1.514 4.825 0.958 1.00 0.00 N ATOM 21 CA CYS A 3 1.513 5.021 -0.498 1.00 0.00 C ATOM 22 C CYS A 3 2.903 4.898 -1.150 1.00 0.00 C ATOM 23 O CYS A 3 3.013 4.595 -2.342 1.00 0.00 O ATOM 24 CB CYS A 3 0.992 6.425 -0.817 1.00 0.00 C ATOM 25 SG CYS A 3 -0.749 6.761 -0.471 1.00 0.00 S ATOM 0 H CYS A 3 1.051 5.574 1.473 1.00 0.00 H new ATOM 0 HA CYS A 3 0.881 4.230 -0.902 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.592 7.143 -0.257 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.169 6.618 -1.875 1.00 0.00 H new ATOM 30 N SER A 4 3.965 5.189 -0.401 1.00 0.00 N ATOM 31 CA SER A 4 5.342 5.241 -0.860 1.00 0.00 C ATOM 32 C SER A 4 6.019 3.860 -0.849 1.00 0.00 C ATOM 33 O SER A 4 7.199 3.769 -1.198 1.00 0.00 O ATOM 34 CB SER A 4 6.114 6.223 0.029 1.00 0.00 C ATOM 35 OG SER A 4 5.335 7.358 0.402 1.00 0.00 O ATOM 0 H SER A 4 3.878 5.405 0.592 1.00 0.00 H new ATOM 0 HA SER A 4 5.347 5.578 -1.897 1.00 0.00 H new ATOM 0 HB2 SER A 4 6.449 5.706 0.928 1.00 0.00 H new ATOM 0 HB3 SER A 4 7.008 6.558 -0.498 1.00 0.00 H new ATOM 0 HG SER A 4 5.929 8.085 0.683 1.00 0.00 H new ATOM 41 N ASP A 5 5.325 2.788 -0.456 1.00 0.00 N ATOM 42 CA ASP A 5 5.845 1.422 -0.400 1.00 0.00 C ATOM 43 C ASP A 5 4.939 0.524 -1.243 1.00 0.00 C ATOM 44 O ASP A 5 3.724 0.623 -1.094 1.00 0.00 O ATOM 45 CB ASP A 5 5.853 0.933 1.053 1.00 0.00 C ATOM 46 CG ASP A 5 6.293 -0.530 1.102 1.00 0.00 C ATOM 47 OD1 ASP A 5 7.506 -0.791 0.952 1.00 0.00 O ATOM 48 OD2 ASP A 5 5.440 -1.430 1.263 1.00 0.00 O ATOM 0 H ASP A 5 4.352 2.852 -0.158 1.00 0.00 H new ATOM 0 HA ASP A 5 6.864 1.392 -0.787 1.00 0.00 H new ATOM 0 HB2 ASP A 5 6.529 1.546 1.649 1.00 0.00 H new ATOM 0 HB3 ASP A 5 4.859 1.039 1.488 1.00 0.00 H new ATOM 53 N PRO A 6 5.448 -0.364 -2.118 1.00 0.00 N ATOM 54 CA PRO A 6 4.589 -1.139 -3.015 1.00 0.00 C ATOM 55 C PRO A 6 3.582 -2.029 -2.283 1.00 0.00 C ATOM 56 O PRO A 6 2.436 -2.174 -2.712 1.00 0.00 O ATOM 57 CB PRO A 6 5.533 -1.923 -3.936 1.00 0.00 C ATOM 58 CG PRO A 6 6.868 -1.924 -3.190 1.00 0.00 C ATOM 59 CD PRO A 6 6.847 -0.603 -2.427 1.00 0.00 C ATOM 0 HA PRO A 6 3.947 -0.475 -3.594 1.00 0.00 H new ATOM 0 HB2 PRO A 6 5.171 -2.937 -4.107 1.00 0.00 H new ATOM 0 HB3 PRO A 6 5.623 -1.447 -4.913 1.00 0.00 H new ATOM 0 HG2 PRO A 6 6.951 -2.776 -2.516 1.00 0.00 H new ATOM 0 HG3 PRO A 6 7.712 -1.978 -3.877 1.00 0.00 H new ATOM 0 HD2 PRO A 6 7.446 -0.663 -1.518 1.00 0.00 H new ATOM 0 HD3 PRO A 6 7.261 0.206 -3.029 1.00 0.00 H new ATOM 67 N ARG A 7 3.966 -2.559 -1.123 1.00 0.00 N ATOM 68 CA ARG A 7 3.099 -3.397 -0.293 1.00 0.00 C ATOM 69 C ARG A 7 2.029 -2.590 0.439 1.00 0.00 C ATOM 70 O ARG A 7 1.203 -3.166 1.154 1.00 0.00 O ATOM 71 CB ARG A 7 3.951 -4.219 0.669 1.00 0.00 C ATOM 72 CG ARG A 7 3.331 -5.574 1.041 1.00 0.00 C ATOM 73 CD ARG A 7 4.115 -6.249 2.170 1.00 0.00 C ATOM 74 NE ARG A 7 5.535 -6.422 1.824 1.00 0.00 N ATOM 75 CZ ARG A 7 6.255 -7.548 1.857 1.00 0.00 C ATOM 76 NH1 ARG A 7 5.757 -8.693 2.315 1.00 0.00 N ATOM 77 NH2 ARG A 7 7.500 -7.505 1.408 1.00 0.00 N ATOM 0 H ARG A 7 4.896 -2.418 -0.728 1.00 0.00 H new ATOM 0 HA ARG A 7 2.555 -4.076 -0.949 1.00 0.00 H new ATOM 0 HB2 ARG A 7 4.929 -4.389 0.219 1.00 0.00 H new ATOM 0 HB3 ARG A 7 4.114 -3.642 1.579 1.00 0.00 H new ATOM 0 HG2 ARG A 7 2.295 -5.431 1.349 1.00 0.00 H new ATOM 0 HG3 ARG A 7 3.317 -6.223 0.166 1.00 0.00 H new ATOM 0 HD2 ARG A 7 4.033 -5.651 3.077 1.00 0.00 H new ATOM 0 HD3 ARG A 7 3.673 -7.221 2.388 1.00 0.00 H new ATOM 0 HE ARG A 7 6.029 -5.582 1.523 1.00 0.00 H new ATOM 0 HH11 ARG A 7 4.796 -8.731 2.656 1.00 0.00 H new ATOM 0 HH12 ARG A 7 6.336 -9.533 2.325 1.00 0.00 H new ATOM 0 HH21 ARG A 7 7.883 -6.630 1.051 1.00 0.00 H new ATOM 0 HH22 ARG A 7 8.076 -8.347 1.420 1.00 0.00 H new ATOM 91 N CYS A 8 2.034 -1.270 0.299 1.00 0.00 N ATOM 92 CA CYS A 8 1.035 -0.364 0.843 1.00 0.00 C ATOM 93 C CYS A 8 0.612 0.701 -0.177 1.00 0.00 C ATOM 94 O CYS A 8 -0.050 1.685 0.135 1.00 0.00 O ATOM 95 CB CYS A 8 1.541 0.139 2.200 1.00 0.00 C ATOM 96 SG CYS A 8 0.311 0.456 3.486 1.00 0.00 S ATOM 0 H CYS A 8 2.766 -0.783 -0.219 1.00 0.00 H new ATOM 0 HA CYS A 8 0.091 -0.872 1.039 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.250 -0.593 2.586 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.096 1.062 2.031 1.00 0.00 H new ATOM 101 N ALA A 9 0.906 0.435 -1.446 1.00 0.00 N ATOM 102 CA ALA A 9 0.377 1.195 -2.567 1.00 0.00 C ATOM 103 C ALA A 9 -1.088 0.837 -2.793 1.00 0.00 C ATOM 104 O ALA A 9 -1.824 1.605 -3.418 1.00 0.00 O ATOM 105 CB ALA A 9 1.186 0.889 -3.826 1.00 0.00 C ATOM 0 H ALA A 9 1.527 -0.325 -1.725 1.00 0.00 H new ATOM 0 HA ALA A 9 0.452 2.259 -2.343 1.00 0.00 H new ATOM 0 HB1 ALA A 9 0.786 1.461 -4.663 1.00 0.00 H new ATOM 0 HB2 ALA A 9 2.228 1.163 -3.664 1.00 0.00 H new ATOM 0 HB3 ALA A 9 1.122 -0.176 -4.050 1.00 0.00 H new ATOM 111 N TRP A 10 -1.522 -0.346 -2.346 1.00 0.00 N ATOM 112 CA TRP A 10 -2.920 -0.693 -2.341 1.00 0.00 C ATOM 113 C TRP A 10 -3.664 0.300 -1.464 1.00 0.00 C ATOM 114 O TRP A 10 -3.140 0.775 -0.451 1.00 0.00 O ATOM 115 CB TRP A 10 -3.107 -2.124 -1.851 1.00 0.00 C ATOM 116 CG TRP A 10 -3.584 -2.320 -0.441 1.00 0.00 C ATOM 117 CD1 TRP A 10 -2.932 -1.936 0.680 1.00 0.00 C ATOM 118 CD2 TRP A 10 -4.886 -2.799 0.006 1.00 0.00 C ATOM 119 NE1 TRP A 10 -3.761 -2.082 1.772 1.00 0.00 N ATOM 120 CE2 TRP A 10 -4.990 -2.584 1.412 1.00 0.00 C ATOM 121 CE3 TRP A 10 -6.011 -3.356 -0.641 1.00 0.00 C ATOM 122 CZ2 TRP A 10 -6.158 -2.881 2.129 1.00 0.00 C ATOM 123 CZ3 TRP A 10 -7.186 -3.664 0.068 1.00 0.00 C ATOM 124 CH2 TRP A 10 -7.263 -3.420 1.449 1.00 0.00 C ATOM 0 H TRP A 10 -0.908 -1.075 -1.983 1.00 0.00 H new ATOM 0 HA TRP A 10 -3.324 -0.643 -3.352 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -3.815 -2.617 -2.517 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -2.154 -2.643 -1.958 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -1.916 -1.571 0.715 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -3.496 -1.847 2.728 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -5.968 -3.550 -1.703 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -6.208 -2.697 3.192 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -8.032 -4.090 -0.451 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -8.171 -3.647 1.988 1.00 0.00 H new ATOM 135 N ARG A 11 -4.911 0.555 -1.839 1.00 0.00 N ATOM 136 CA ARG A 11 -5.850 1.417 -1.122 1.00 0.00 C ATOM 137 C ARG A 11 -5.218 2.751 -0.676 1.00 0.00 C ATOM 138 O ARG A 11 -5.609 3.271 0.369 1.00 0.00 O ATOM 139 CB ARG A 11 -6.449 0.592 0.039 1.00 0.00 C ATOM 140 CG ARG A 11 -7.875 1.018 0.437 1.00 0.00 C ATOM 141 CD ARG A 11 -8.854 -0.164 0.351 1.00 0.00 C ATOM 142 NE ARG A 11 -8.996 -0.673 -1.026 1.00 0.00 N ATOM 143 CZ ARG A 11 -9.842 -0.224 -1.964 1.00 0.00 C ATOM 144 NH1 ARG A 11 -10.669 0.787 -1.729 1.00 0.00 N ATOM 145 NH2 ARG A 11 -9.839 -0.809 -3.152 1.00 0.00 N ATOM 0 H ARG A 11 -5.315 0.152 -2.685 1.00 0.00 H new ATOM 0 HA ARG A 11 -6.654 1.730 -1.788 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -6.461 -0.460 -0.244 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -5.798 0.681 0.909 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -7.869 1.415 1.452 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -8.213 1.822 -0.217 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -8.507 -0.968 1.000 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -9.830 0.147 0.724 1.00 0.00 H new ATOM 0 HE ARG A 11 -8.387 -1.447 -1.292 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -10.671 1.243 -0.816 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -11.302 1.108 -2.461 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -9.202 -1.584 -3.337 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -10.474 -0.485 -3.882 1.00 0.00 H new ATOM 159 N CYS A 12 -4.177 3.232 -1.371 1.00 0.00 N ATOM 160 CA CYS A 12 -3.416 4.419 -1.014 1.00 0.00 C ATOM 161 C CYS A 12 -4.366 5.602 -0.981 1.00 0.00 C ATOM 162 O CYS A 12 -4.443 6.275 0.066 1.00 0.00 O ATOM 163 CB CYS A 12 -2.264 4.603 -2.017 1.00 0.00 C ATOM 164 SG CYS A 12 -1.664 6.300 -2.221 1.00 0.00 S ATOM 0 H CYS A 12 -3.838 2.785 -2.223 1.00 0.00 H new ATOM 0 HA CYS A 12 -2.964 4.325 -0.026 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.429 3.977 -1.702 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -2.590 4.233 -2.989 1.00 0.00 H new TER 169 CYS A 12