USER MOD reduce.3.24.130724 H: found=0, std=0, add=72, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 73 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 9 N CYS A 2 7.174 15.082 0.343 1.00 0.00 N ATOM 10 CA CYS A 2 6.981 14.248 -0.872 1.00 0.00 C ATOM 11 C CYS A 2 8.121 13.180 -1.027 1.00 0.00 C ATOM 12 O CYS A 2 7.992 12.086 -0.467 1.00 0.00 O ATOM 13 CB CYS A 2 6.779 15.264 -2.013 1.00 0.00 C ATOM 14 SG CYS A 2 6.614 14.429 -3.596 1.00 0.00 S ATOM 0 HA CYS A 2 6.107 13.597 -0.846 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.889 15.862 -1.819 1.00 0.00 H new ATOM 0 HB3 CYS A 2 7.624 15.952 -2.047 1.00 0.00 H new ATOM 19 N CYS A 3 9.239 13.481 -1.709 1.00 0.00 N ATOM 20 CA CYS A 3 10.495 12.693 -1.597 1.00 0.00 C ATOM 21 C CYS A 3 11.325 13.079 -0.330 1.00 0.00 C ATOM 22 O CYS A 3 11.541 12.219 0.526 1.00 0.00 O ATOM 23 CB CYS A 3 11.255 12.844 -2.932 1.00 0.00 C ATOM 24 SG CYS A 3 12.937 12.202 -2.813 1.00 0.00 S ATOM 0 H CYS A 3 9.306 14.270 -2.351 1.00 0.00 H new ATOM 0 HA CYS A 3 10.279 11.636 -1.440 1.00 0.00 H new ATOM 0 HB2 CYS A 3 10.718 12.315 -3.719 1.00 0.00 H new ATOM 0 HB3 CYS A 3 11.285 13.896 -3.217 1.00 0.00 H new ATOM 29 N SER A 4 11.792 14.341 -0.201 1.00 0.00 N ATOM 30 CA SER A 4 12.600 14.822 0.961 1.00 0.00 C ATOM 31 C SER A 4 13.884 13.962 1.240 1.00 0.00 C ATOM 32 O SER A 4 13.886 13.092 2.118 1.00 0.00 O ATOM 33 CB SER A 4 11.658 15.039 2.173 1.00 0.00 C ATOM 34 OG SER A 4 12.317 15.683 3.266 1.00 0.00 O ATOM 0 H SER A 4 11.622 15.065 -0.900 1.00 0.00 H new ATOM 0 HA SER A 4 13.039 15.790 0.719 1.00 0.00 H new ATOM 0 HB2 SER A 4 10.803 15.640 1.863 1.00 0.00 H new ATOM 0 HB3 SER A 4 11.268 14.076 2.504 1.00 0.00 H new ATOM 0 HG SER A 4 11.685 15.800 4.006 1.00 0.00 H new ATOM 40 N ASP A 5 14.935 14.129 0.419 1.00 0.00 N ATOM 41 CA ASP A 5 16.060 13.148 0.338 1.00 0.00 C ATOM 42 C ASP A 5 17.412 13.782 -0.180 1.00 0.00 C ATOM 43 O ASP A 5 17.355 14.723 -0.977 1.00 0.00 O ATOM 44 CB ASP A 5 15.592 12.001 -0.617 1.00 0.00 C ATOM 45 CG ASP A 5 16.398 10.708 -0.495 1.00 0.00 C ATOM 46 OD1 ASP A 5 17.469 10.521 -1.068 1.00 0.00 O ATOM 47 OD2 ASP A 5 15.821 9.809 0.349 1.00 0.00 O ATOM 0 H ASP A 5 15.040 14.931 -0.203 1.00 0.00 H new ATOM 0 HA ASP A 5 16.283 12.781 1.340 1.00 0.00 H new ATOM 0 HB2 ASP A 5 14.544 11.782 -0.415 1.00 0.00 H new ATOM 0 HB3 ASP A 5 15.651 12.355 -1.646 1.00 0.00 H new ATOM 53 N PRO A 6 18.641 13.257 0.112 1.00 0.00 N ATOM 54 CA PRO A 6 19.878 13.538 -0.690 1.00 0.00 C ATOM 55 C PRO A 6 19.797 13.560 -2.260 1.00 0.00 C ATOM 56 O PRO A 6 20.101 14.594 -2.863 1.00 0.00 O ATOM 57 CB PRO A 6 20.891 12.522 -0.117 1.00 0.00 C ATOM 58 CG PRO A 6 20.111 11.587 0.812 1.00 0.00 C ATOM 59 CD PRO A 6 18.902 12.382 1.273 1.00 0.00 C ATOM 0 HA PRO A 6 20.155 14.586 -0.572 1.00 0.00 H new ATOM 0 HB2 PRO A 6 21.368 11.959 -0.919 1.00 0.00 H new ATOM 0 HB3 PRO A 6 21.684 13.034 0.428 1.00 0.00 H new ATOM 0 HG2 PRO A 6 19.807 10.680 0.290 1.00 0.00 H new ATOM 0 HG3 PRO A 6 20.723 11.277 1.659 1.00 0.00 H new ATOM 0 HD2 PRO A 6 18.052 11.737 1.496 1.00 0.00 H new ATOM 0 HD3 PRO A 6 19.112 12.956 2.176 1.00 0.00 H new ATOM 67 N ARG A 7 19.339 12.482 -2.925 1.00 0.00 N ATOM 68 CA ARG A 7 18.987 12.512 -4.391 1.00 0.00 C ATOM 69 C ARG A 7 17.869 13.512 -4.879 1.00 0.00 C ATOM 70 O ARG A 7 17.790 13.830 -6.070 1.00 0.00 O ATOM 71 CB ARG A 7 18.721 11.056 -4.864 1.00 0.00 C ATOM 72 CG ARG A 7 17.335 10.469 -4.510 1.00 0.00 C ATOM 73 CD ARG A 7 17.191 8.970 -4.802 1.00 0.00 C ATOM 74 NE ARG A 7 15.823 8.578 -4.376 1.00 0.00 N ATOM 75 CZ ARG A 7 15.478 8.066 -3.199 1.00 0.00 C ATOM 76 NH1 ARG A 7 16.310 7.726 -2.265 1.00 0.00 N ATOM 77 NH2 ARG A 7 14.226 7.903 -2.977 1.00 0.00 N ATOM 0 H ARG A 7 19.198 11.572 -2.486 1.00 0.00 H new ATOM 0 HA ARG A 7 19.861 12.948 -4.875 1.00 0.00 H new ATOM 0 HB2 ARG A 7 18.843 11.019 -5.947 1.00 0.00 H new ATOM 0 HB3 ARG A 7 19.487 10.410 -4.435 1.00 0.00 H new ATOM 0 HG2 ARG A 7 17.140 10.641 -3.452 1.00 0.00 H new ATOM 0 HG3 ARG A 7 16.571 11.011 -5.067 1.00 0.00 H new ATOM 0 HD2 ARG A 7 17.338 8.767 -5.863 1.00 0.00 H new ATOM 0 HD3 ARG A 7 17.943 8.397 -4.260 1.00 0.00 H new ATOM 0 HE ARG A 7 15.074 8.715 -5.054 1.00 0.00 H new ATOM 0 HH11 ARG A 7 17.313 7.845 -2.407 1.00 0.00 H new ATOM 0 HH12 ARG A 7 15.962 7.339 -1.388 1.00 0.00 H new ATOM 0 HH21 ARG A 7 13.544 8.163 -3.689 1.00 0.00 H new ATOM 0 HH22 ARG A 7 13.912 7.513 -2.088 1.00 0.00 H new ATOM 90 N CYS A 8 17.007 13.993 -3.973 1.00 0.00 N ATOM 91 CA CYS A 8 16.067 15.099 -4.238 1.00 0.00 C ATOM 92 C CYS A 8 16.669 16.467 -3.754 1.00 0.00 C ATOM 93 O CYS A 8 16.471 16.878 -2.608 1.00 0.00 O ATOM 94 CB CYS A 8 14.757 14.676 -3.524 1.00 0.00 C ATOM 95 SG CYS A 8 14.106 13.111 -4.167 1.00 0.00 S ATOM 0 H CYS A 8 16.939 13.624 -3.025 1.00 0.00 H new ATOM 0 HA CYS A 8 15.871 15.268 -5.297 1.00 0.00 H new ATOM 0 HB2 CYS A 8 14.943 14.579 -2.454 1.00 0.00 H new ATOM 0 HB3 CYS A 8 14.008 15.458 -3.648 1.00 0.00 H new ATOM 100 N ALA A 9 17.400 17.201 -4.613 1.00 0.00 N ATOM 101 CA ALA A 9 17.829 18.597 -4.302 1.00 0.00 C ATOM 102 C ALA A 9 16.658 19.618 -4.488 1.00 0.00 C ATOM 103 O ALA A 9 16.079 20.064 -3.493 1.00 0.00 O ATOM 104 CB ALA A 9 19.120 18.899 -5.089 1.00 0.00 C ATOM 0 H ALA A 9 17.709 16.863 -5.524 1.00 0.00 H new ATOM 0 HA ALA A 9 18.079 18.706 -3.247 1.00 0.00 H new ATOM 0 HB1 ALA A 9 19.448 19.916 -4.874 1.00 0.00 H new ATOM 0 HB2 ALA A 9 19.899 18.196 -4.794 1.00 0.00 H new ATOM 0 HB3 ALA A 9 18.927 18.799 -6.157 1.00 0.00 H new ATOM 110 N TRP A 10 16.233 19.901 -5.730 1.00 0.00 N ATOM 111 CA TRP A 10 14.925 20.560 -6.007 1.00 0.00 C ATOM 112 C TRP A 10 14.088 19.646 -6.963 1.00 0.00 C ATOM 113 O TRP A 10 14.086 19.807 -8.188 1.00 0.00 O ATOM 114 CB TRP A 10 15.228 21.990 -6.523 1.00 0.00 C ATOM 115 CG TRP A 10 14.191 23.044 -6.150 1.00 0.00 C ATOM 116 CD1 TRP A 10 13.285 23.664 -7.024 1.00 0.00 C ATOM 117 CD2 TRP A 10 14.098 23.734 -4.958 1.00 0.00 C ATOM 118 NE1 TRP A 10 12.620 24.745 -6.406 1.00 0.00 N ATOM 119 CE2 TRP A 10 13.159 24.778 -5.131 1.00 0.00 C ATOM 120 CE3 TRP A 10 14.811 23.601 -3.737 1.00 0.00 C ATOM 121 CZ2 TRP A 10 12.929 25.701 -4.092 1.00 0.00 C ATOM 122 CZ3 TRP A 10 14.554 24.518 -2.716 1.00 0.00 C ATOM 123 CH2 TRP A 10 13.629 25.555 -2.892 1.00 0.00 C ATOM 0 H TRP A 10 16.772 19.686 -6.569 1.00 0.00 H new ATOM 0 HA TRP A 10 14.298 20.681 -5.124 1.00 0.00 H new ATOM 0 HB2 TRP A 10 16.197 22.302 -6.134 1.00 0.00 H new ATOM 0 HB3 TRP A 10 15.316 21.957 -7.609 1.00 0.00 H new ATOM 0 HD1 TRP A 10 13.117 23.352 -8.044 1.00 0.00 H new ATOM 0 HE1 TRP A 10 11.909 25.358 -6.805 1.00 0.00 H new ATOM 0 HE3 TRP A 10 15.534 22.810 -3.602 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 12.223 26.508 -4.221 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 15.077 24.426 -1.775 1.00 0.00 H new ATOM 0 HH2 TRP A 10 13.454 26.253 -2.087 1.00 0.00 H new ATOM 134 N ARG A 11 13.443 18.625 -6.379 1.00 0.00 N ATOM 135 CA ARG A 11 12.798 17.512 -7.133 1.00 0.00 C ATOM 136 C ARG A 11 11.345 17.281 -6.608 1.00 0.00 C ATOM 137 O ARG A 11 10.393 17.583 -7.331 1.00 0.00 O ATOM 138 CB ARG A 11 13.763 16.295 -7.039 1.00 0.00 C ATOM 139 CG ARG A 11 13.416 15.061 -7.904 1.00 0.00 C ATOM 140 CD ARG A 11 14.415 13.916 -7.653 1.00 0.00 C ATOM 141 NE ARG A 11 14.159 12.805 -8.602 1.00 0.00 N ATOM 142 CZ ARG A 11 14.931 11.736 -8.769 1.00 0.00 C ATOM 143 NH1 ARG A 11 16.034 11.513 -8.118 1.00 0.00 N ATOM 144 NH2 ARG A 11 14.556 10.864 -9.631 1.00 0.00 N ATOM 0 H ARG A 11 13.347 18.537 -5.367 1.00 0.00 H new ATOM 0 HA ARG A 11 12.654 17.727 -8.192 1.00 0.00 H new ATOM 0 HB2 ARG A 11 14.762 16.632 -7.314 1.00 0.00 H new ATOM 0 HB3 ARG A 11 13.809 15.978 -5.997 1.00 0.00 H new ATOM 0 HG2 ARG A 11 12.405 14.724 -7.675 1.00 0.00 H new ATOM 0 HG3 ARG A 11 13.429 15.336 -8.959 1.00 0.00 H new ATOM 0 HD2 ARG A 11 15.436 14.280 -7.772 1.00 0.00 H new ATOM 0 HD3 ARG A 11 14.322 13.559 -6.627 1.00 0.00 H new ATOM 0 HE ARG A 11 13.318 12.867 -9.176 1.00 0.00 H new ATOM 0 HH11 ARG A 11 16.360 12.184 -7.423 1.00 0.00 H new ATOM 0 HH12 ARG A 11 16.573 10.667 -8.303 1.00 0.00 H new ATOM 0 HH21 ARG A 11 13.694 11.005 -10.158 1.00 0.00 H new ATOM 0 HH22 ARG A 11 15.120 10.029 -9.790 1.00 0.00 H new ATOM 157 N CYS A 12 11.145 16.783 -5.368 1.00 0.00 N ATOM 158 CA CYS A 12 9.803 16.742 -4.732 1.00 0.00 C ATOM 159 C CYS A 12 9.933 16.869 -3.187 1.00 0.00 C ATOM 160 O CYS A 12 10.626 16.132 -2.484 1.00 0.00 O ATOM 161 CB CYS A 12 9.068 15.462 -5.194 1.00 0.00 C ATOM 162 SG CYS A 12 7.287 15.668 -5.008 1.00 0.00 S ATOM 163 OXT CYS A 12 9.179 17.881 -2.672 1.00 0.00 O ATOM 0 H CYS A 12 11.892 16.404 -4.786 1.00 0.00 H new ATOM 0 HA CYS A 12 9.198 17.592 -5.047 1.00 0.00 H new ATOM 0 HB2 CYS A 12 9.310 15.250 -6.235 1.00 0.00 H new ATOM 0 HB3 CYS A 12 9.406 14.608 -4.608 1.00 0.00 H new