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 3.299 1.475 -0.250 1.00 0.00 N ATOM 10 CA CYS A 2 3.956 2.729 -0.579 1.00 0.00 C ATOM 11 C CYS A 2 4.332 2.700 -2.061 1.00 0.00 C ATOM 12 O CYS A 2 4.243 3.717 -2.747 1.00 0.00 O ATOM 13 CB CYS A 2 5.172 2.981 0.314 1.00 0.00 C ATOM 14 SG CYS A 2 5.887 4.660 0.181 1.00 0.00 S ATOM 0 HA CYS A 2 3.274 3.559 -0.395 1.00 0.00 H new ATOM 0 HB2 CYS A 2 4.887 2.804 1.351 1.00 0.00 H new ATOM 0 HB3 CYS A 2 5.944 2.252 0.067 1.00 0.00 H new ATOM 19 N CYS A 3 4.745 1.524 -2.512 1.00 0.00 N ATOM 20 CA CYS A 3 5.135 1.350 -3.901 1.00 0.00 C ATOM 21 C CYS A 3 3.875 1.429 -4.767 1.00 0.00 C ATOM 22 O CYS A 3 3.959 1.399 -5.993 1.00 0.00 O ATOM 23 CB CYS A 3 5.893 0.039 -4.115 1.00 0.00 C ATOM 24 SG CYS A 3 6.743 -0.101 -5.729 1.00 0.00 S ATOM 0 H CYS A 3 4.818 0.683 -1.940 1.00 0.00 H new ATOM 0 HA CYS A 3 5.824 2.143 -4.190 1.00 0.00 H new ATOM 0 HB2 CYS A 3 6.631 -0.071 -3.321 1.00 0.00 H new ATOM 0 HB3 CYS A 3 5.192 -0.790 -4.016 1.00 0.00 H new ATOM 29 N SER A 4 2.738 1.529 -4.094 1.00 0.00 N ATOM 30 CA SER A 4 1.463 1.612 -4.786 1.00 0.00 C ATOM 31 C SER A 4 1.239 3.036 -5.298 1.00 0.00 C ATOM 32 O SER A 4 0.718 3.231 -6.395 1.00 0.00 O ATOM 33 CB SER A 4 0.312 1.188 -3.873 1.00 0.00 C ATOM 34 OG SER A 4 -0.867 0.878 -4.611 1.00 0.00 O ATOM 0 H SER A 4 2.673 1.554 -3.076 1.00 0.00 H new ATOM 0 HA SER A 4 1.488 0.927 -5.634 1.00 0.00 H new ATOM 0 HB2 SER A 4 0.614 0.318 -3.289 1.00 0.00 H new ATOM 0 HB3 SER A 4 0.097 1.988 -3.165 1.00 0.00 H new ATOM 0 HG SER A 4 -1.579 0.610 -3.993 1.00 0.00 H new ATOM 40 N ASP A 5 1.644 3.996 -4.479 1.00 0.00 N ATOM 41 CA ASP A 5 1.493 5.397 -4.835 1.00 0.00 C ATOM 42 C ASP A 5 2.645 5.813 -5.752 1.00 0.00 C ATOM 43 O ASP A 5 3.760 5.308 -5.622 1.00 0.00 O ATOM 44 CB ASP A 5 1.533 6.289 -3.594 1.00 0.00 C ATOM 45 CG ASP A 5 0.225 6.355 -2.802 1.00 0.00 C ATOM 46 OD1 ASP A 5 -0.090 5.452 -2.013 1.00 0.00 O ATOM 47 OD2 ASP A 5 -0.496 7.400 -3.027 1.00 0.00 O ATOM 0 H ASP A 5 2.077 3.831 -3.570 1.00 0.00 H new ATOM 0 HA ASP A 5 0.531 5.515 -5.333 1.00 0.00 H new ATOM 0 HB2 ASP A 5 2.323 5.931 -2.933 1.00 0.00 H new ATOM 0 HB3 ASP A 5 1.806 7.299 -3.900 1.00 0.00 H new ATOM 52 N PRO A 6 2.329 6.751 -6.684 1.00 0.00 N ATOM 53 CA PRO A 6 3.324 7.241 -7.622 1.00 0.00 C ATOM 54 C PRO A 6 4.300 8.200 -6.937 1.00 0.00 C ATOM 55 O PRO A 6 5.443 8.340 -7.367 1.00 0.00 O ATOM 56 CB PRO A 6 2.526 7.901 -8.735 1.00 0.00 C ATOM 57 CG PRO A 6 1.146 8.168 -8.155 1.00 0.00 C ATOM 58 CD PRO A 6 1.019 7.370 -6.867 1.00 0.00 C ATOM 0 HA PRO A 6 3.953 6.445 -8.020 1.00 0.00 H new ATOM 0 HB2 PRO A 6 3.000 8.828 -9.059 1.00 0.00 H new ATOM 0 HB3 PRO A 6 2.464 7.252 -9.609 1.00 0.00 H new ATOM 0 HG2 PRO A 6 1.014 9.232 -7.959 1.00 0.00 H new ATOM 0 HG3 PRO A 6 0.371 7.875 -8.863 1.00 0.00 H new ATOM 0 HD2 PRO A 6 0.764 8.014 -6.025 1.00 0.00 H new ATOM 0 HD3 PRO A 6 0.233 6.619 -6.942 1.00 0.00 H new ATOM 66 N ARG A 7 3.812 8.834 -5.881 1.00 0.00 N ATOM 67 CA ARG A 7 4.627 9.775 -5.131 1.00 0.00 C ATOM 68 C ARG A 7 5.692 9.031 -4.325 1.00 0.00 C ATOM 69 O ARG A 7 6.589 9.649 -3.755 1.00 0.00 O ATOM 70 CB ARG A 7 3.768 10.611 -4.180 1.00 0.00 C ATOM 71 CG ARG A 7 4.411 11.974 -3.914 1.00 0.00 C ATOM 72 CD ARG A 7 3.581 12.787 -2.920 1.00 0.00 C ATOM 73 NE ARG A 7 3.684 12.192 -1.568 1.00 0.00 N ATOM 74 CZ ARG A 7 2.991 12.627 -0.495 1.00 0.00 C ATOM 75 NH1 ARG A 7 2.171 13.695 -0.594 1.00 0.00 N ATOM 76 NH2 ARG A 7 3.127 11.992 0.656 1.00 0.00 N ATOM 0 H ARG A 7 2.863 8.715 -5.527 1.00 0.00 H new ATOM 0 HA ARG A 7 5.109 10.440 -5.847 1.00 0.00 H new ATOM 0 HB2 ARG A 7 2.776 10.751 -4.609 1.00 0.00 H new ATOM 0 HB3 ARG A 7 3.637 10.077 -3.239 1.00 0.00 H new ATOM 0 HG2 ARG A 7 5.419 11.834 -3.523 1.00 0.00 H new ATOM 0 HG3 ARG A 7 4.506 12.524 -4.850 1.00 0.00 H new ATOM 0 HD2 ARG A 7 3.931 13.819 -2.900 1.00 0.00 H new ATOM 0 HD3 ARG A 7 2.539 12.810 -3.238 1.00 0.00 H new ATOM 0 HE ARG A 7 4.319 11.404 -1.440 1.00 0.00 H new ATOM 0 HH11 ARG A 7 2.071 14.180 -1.486 1.00 0.00 H new ATOM 0 HH12 ARG A 7 1.651 14.016 0.223 1.00 0.00 H new ATOM 0 HH21 ARG A 7 3.749 11.186 0.724 1.00 0.00 H new ATOM 0 HH22 ARG A 7 2.610 12.308 1.477 1.00 0.00 H new ATOM 90 N CYS A 8 5.557 7.713 -4.302 1.00 0.00 N ATOM 91 CA CYS A 8 6.497 6.877 -3.575 1.00 0.00 C ATOM 92 C CYS A 8 7.131 5.895 -4.562 1.00 0.00 C ATOM 93 O CYS A 8 8.340 5.674 -4.533 1.00 0.00 O ATOM 94 CB CYS A 8 5.826 6.157 -2.404 1.00 0.00 C ATOM 95 SG CYS A 8 6.798 4.781 -1.689 1.00 0.00 S ATOM 0 H CYS A 8 4.811 7.204 -4.775 1.00 0.00 H new ATOM 0 HA CYS A 8 7.275 7.500 -3.134 1.00 0.00 H new ATOM 0 HB2 CYS A 8 5.620 6.884 -1.619 1.00 0.00 H new ATOM 0 HB3 CYS A 8 4.864 5.768 -2.738 1.00 0.00 H new ATOM 100 N ALA A 9 6.285 5.332 -5.412 1.00 0.00 N ATOM 101 CA ALA A 9 6.747 4.378 -6.405 1.00 0.00 C ATOM 102 C ALA A 9 7.848 5.022 -7.250 1.00 0.00 C ATOM 103 O ALA A 9 8.649 4.322 -7.870 1.00 0.00 O ATOM 104 CB ALA A 9 5.562 3.910 -7.253 1.00 0.00 C ATOM 0 H ALA A 9 5.282 5.518 -5.433 1.00 0.00 H new ATOM 0 HA ALA A 9 7.172 3.498 -5.923 1.00 0.00 H new ATOM 0 HB1 ALA A 9 5.908 3.194 -7.998 1.00 0.00 H new ATOM 0 HB2 ALA A 9 4.820 3.435 -6.611 1.00 0.00 H new ATOM 0 HB3 ALA A 9 5.112 4.767 -7.755 1.00 0.00 H new ATOM 110 N TRP A 10 7.855 6.347 -7.247 1.00 0.00 N ATOM 111 CA TRP A 10 8.846 7.092 -8.005 1.00 0.00 C ATOM 112 C TRP A 10 10.223 6.512 -7.681 1.00 0.00 C ATOM 113 O TRP A 10 11.150 6.617 -8.483 1.00 0.00 O ATOM 114 CB TRP A 10 8.745 8.591 -7.714 1.00 0.00 C ATOM 115 CG TRP A 10 9.866 9.423 -8.340 1.00 0.00 C ATOM 116 CD1 TRP A 10 10.873 10.051 -7.718 1.00 0.00 C ATOM 117 CD2 TRP A 10 10.054 9.695 -9.745 1.00 0.00 C ATOM 118 NE1 TRP A 10 11.693 10.704 -8.615 1.00 0.00 N ATOM 119 CE2 TRP A 10 11.179 10.480 -9.887 1.00 0.00 C ATOM 120 CE3 TRP A 10 9.298 9.289 -10.858 1.00 0.00 C ATOM 121 CZ2 TRP A 10 11.650 10.928 -11.126 1.00 0.00 C ATOM 122 CZ3 TRP A 10 9.782 9.745 -12.091 1.00 0.00 C ATOM 123 CH2 TRP A 10 10.913 10.537 -12.250 1.00 0.00 C ATOM 0 H TRP A 10 7.190 6.924 -6.732 1.00 0.00 H new ATOM 0 HA TRP A 10 8.669 6.991 -9.076 1.00 0.00 H new ATOM 0 HB2 TRP A 10 7.786 8.958 -8.080 1.00 0.00 H new ATOM 0 HB3 TRP A 10 8.753 8.743 -6.635 1.00 0.00 H new ATOM 0 HD1 TRP A 10 11.024 10.047 -6.649 1.00 0.00 H new ATOM 0 HE1 TRP A 10 12.523 11.251 -8.387 1.00 0.00 H new ATOM 0 HE3 TRP A 10 8.414 8.674 -10.770 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 12.534 11.542 -11.211 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 9.238 9.461 -12.980 1.00 0.00 H new ATOM 0 HH2 TRP A 10 11.222 10.849 -13.237 1.00 0.00 H new ATOM 134 N ARG A 11 10.316 5.911 -6.503 1.00 0.00 N ATOM 135 CA ARG A 11 11.565 5.315 -6.063 1.00 0.00 C ATOM 136 C ARG A 11 11.359 3.835 -5.731 1.00 0.00 C ATOM 137 O ARG A 11 12.054 2.973 -6.268 1.00 0.00 O ATOM 138 CB ARG A 11 12.115 6.034 -4.829 1.00 0.00 C ATOM 139 CG ARG A 11 12.631 7.428 -5.192 1.00 0.00 C ATOM 140 CD ARG A 11 14.060 7.361 -5.732 1.00 0.00 C ATOM 141 NE ARG A 11 14.998 7.013 -4.641 1.00 0.00 N ATOM 142 CZ ARG A 11 16.309 6.748 -4.824 1.00 0.00 C ATOM 143 NH1 ARG A 11 16.861 6.838 -6.054 1.00 0.00 N ATOM 144 NH2 ARG A 11 17.043 6.400 -3.784 1.00 0.00 N ATOM 0 H ARG A 11 9.546 5.824 -5.840 1.00 0.00 H new ATOM 0 HA ARG A 11 12.283 5.413 -6.877 1.00 0.00 H new ATOM 0 HB2 ARG A 11 11.334 6.117 -4.073 1.00 0.00 H new ATOM 0 HB3 ARG A 11 12.922 5.446 -4.391 1.00 0.00 H new ATOM 0 HG2 ARG A 11 11.977 7.878 -5.939 1.00 0.00 H new ATOM 0 HG3 ARG A 11 12.601 8.071 -4.312 1.00 0.00 H new ATOM 0 HD2 ARG A 11 14.123 6.618 -6.527 1.00 0.00 H new ATOM 0 HD3 ARG A 11 14.338 8.320 -6.169 1.00 0.00 H new ATOM 0 HE ARG A 11 14.630 6.971 -3.690 1.00 0.00 H new ATOM 0 HH11 ARG A 11 16.286 7.108 -6.852 1.00 0.00 H new ATOM 0 HH12 ARG A 11 17.852 6.636 -6.184 1.00 0.00 H new ATOM 0 HH21 ARG A 11 16.618 6.335 -2.859 1.00 0.00 H new ATOM 0 HH22 ARG A 11 18.035 6.196 -3.905 1.00 0.00 H new ATOM 158 N CYS A 12 10.401 3.587 -4.851 1.00 0.00 N ATOM 159 CA CYS A 12 10.095 2.226 -4.443 1.00 0.00 C ATOM 160 C CYS A 12 11.343 1.628 -3.790 1.00 0.00 C ATOM 161 O CYS A 12 12.457 2.085 -4.038 1.00 0.00 O ATOM 162 CB CYS A 12 9.604 1.379 -5.619 1.00 0.00 C ATOM 163 SG CYS A 12 8.718 -0.150 -5.147 1.00 0.00 S ATOM 0 H CYS A 12 9.826 4.305 -4.409 1.00 0.00 H new ATOM 0 HA CYS A 12 9.278 2.235 -3.722 1.00 0.00 H new ATOM 0 HB2 CYS A 12 8.944 1.988 -6.237 1.00 0.00 H new ATOM 0 HB3 CYS A 12 10.461 1.110 -6.237 1.00 0.00 H new