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 9.123 4.211 2.388 1.00 0.00 N ATOM 11 CA CYS A 2 8.635 5.588 2.521 1.00 0.00 C ATOM 12 C CYS A 2 7.959 6.134 1.248 1.00 0.00 C ATOM 13 O CYS A 2 7.380 7.220 1.300 1.00 0.00 O ATOM 14 CB CYS A 2 9.735 6.536 3.032 1.00 0.00 C ATOM 15 SG CYS A 2 9.167 7.899 4.084 1.00 0.00 S ATOM 0 HA CYS A 2 7.849 5.547 3.276 1.00 0.00 H new ATOM 0 HB2 CYS A 2 10.465 5.950 3.590 1.00 0.00 H new ATOM 0 HB3 CYS A 2 10.255 6.957 2.172 1.00 0.00 H new ATOM 20 N CYS A 3 7.951 5.380 0.138 1.00 0.00 N ATOM 21 CA CYS A 3 7.338 5.737 -1.146 1.00 0.00 C ATOM 22 C CYS A 3 5.870 6.178 -1.049 1.00 0.00 C ATOM 23 O CYS A 3 5.399 6.875 -1.943 1.00 0.00 O ATOM 24 CB CYS A 3 7.383 4.538 -2.102 1.00 0.00 C ATOM 25 SG CYS A 3 8.905 4.188 -3.022 1.00 0.00 S ATOM 0 H CYS A 3 8.394 4.461 0.113 1.00 0.00 H new ATOM 0 HA CYS A 3 7.922 6.584 -1.508 1.00 0.00 H new ATOM 0 HB2 CYS A 3 7.140 3.648 -1.522 1.00 0.00 H new ATOM 0 HB3 CYS A 3 6.584 4.671 -2.831 1.00 0.00 H new ATOM 30 N SER A 4 5.137 5.802 0.004 1.00 0.00 N ATOM 31 CA SER A 4 3.723 6.138 0.137 1.00 0.00 C ATOM 32 C SER A 4 3.550 7.630 0.484 1.00 0.00 C ATOM 33 O SER A 4 2.419 8.117 0.536 1.00 0.00 O ATOM 34 CB SER A 4 3.121 5.266 1.250 1.00 0.00 C ATOM 35 OG SER A 4 2.362 4.207 0.701 1.00 0.00 O ATOM 0 H SER A 4 5.509 5.259 0.783 1.00 0.00 H new ATOM 0 HA SER A 4 3.212 5.951 -0.807 1.00 0.00 H new ATOM 0 HB2 SER A 4 3.918 4.863 1.874 1.00 0.00 H new ATOM 0 HB3 SER A 4 2.489 5.876 1.895 1.00 0.00 H new ATOM 0 HG SER A 4 1.989 3.662 1.425 1.00 0.00 H new ATOM 41 N ASP A 5 4.630 8.376 0.724 1.00 0.00 N ATOM 42 CA ASP A 5 4.632 9.816 0.923 1.00 0.00 C ATOM 43 C ASP A 5 5.442 10.438 -0.213 1.00 0.00 C ATOM 44 O ASP A 5 6.660 10.244 -0.229 1.00 0.00 O ATOM 45 CB ASP A 5 5.252 10.168 2.282 1.00 0.00 C ATOM 46 CG ASP A 5 5.494 11.674 2.421 1.00 0.00 C ATOM 47 OD1 ASP A 5 4.795 12.462 1.748 1.00 0.00 O ATOM 48 OD2 ASP A 5 6.348 12.082 3.241 1.00 0.00 O ATOM 0 H ASP A 5 5.564 7.970 0.787 1.00 0.00 H new ATOM 0 HA ASP A 5 3.613 10.203 0.918 1.00 0.00 H new ATOM 0 HB2 ASP A 5 4.593 9.830 3.081 1.00 0.00 H new ATOM 0 HB3 ASP A 5 6.196 9.635 2.401 1.00 0.00 H new ATOM 53 N PRO A 6 4.844 11.191 -1.152 1.00 0.00 N ATOM 54 CA PRO A 6 5.601 11.840 -2.215 1.00 0.00 C ATOM 55 C PRO A 6 6.620 12.839 -1.657 1.00 0.00 C ATOM 56 O PRO A 6 7.654 13.067 -2.287 1.00 0.00 O ATOM 57 CB PRO A 6 4.569 12.518 -3.123 1.00 0.00 C ATOM 58 CG PRO A 6 3.354 12.704 -2.217 1.00 0.00 C ATOM 59 CD PRO A 6 3.432 11.524 -1.252 1.00 0.00 C ATOM 0 HA PRO A 6 6.191 11.114 -2.775 1.00 0.00 H new ATOM 0 HB2 PRO A 6 4.935 13.472 -3.502 1.00 0.00 H new ATOM 0 HB3 PRO A 6 4.331 11.901 -3.989 1.00 0.00 H new ATOM 0 HG2 PRO A 6 3.392 13.656 -1.688 1.00 0.00 H new ATOM 0 HG3 PRO A 6 2.425 12.693 -2.787 1.00 0.00 H new ATOM 0 HD2 PRO A 6 3.022 11.788 -0.277 1.00 0.00 H new ATOM 0 HD3 PRO A 6 2.855 10.677 -1.622 1.00 0.00 H new ATOM 67 N ARG A 7 6.394 13.406 -0.465 1.00 0.00 N ATOM 68 CA ARG A 7 7.344 14.280 0.206 1.00 0.00 C ATOM 69 C ARG A 7 8.457 13.495 0.906 1.00 0.00 C ATOM 70 O ARG A 7 9.292 14.119 1.562 1.00 0.00 O ATOM 71 CB ARG A 7 6.568 15.212 1.162 1.00 0.00 C ATOM 72 CG ARG A 7 6.227 16.563 0.521 1.00 0.00 C ATOM 73 CD ARG A 7 5.261 16.495 -0.668 1.00 0.00 C ATOM 74 NE ARG A 7 3.869 16.210 -0.285 1.00 0.00 N ATOM 75 CZ ARG A 7 2.815 16.338 -1.101 1.00 0.00 C ATOM 76 NH1 ARG A 7 2.985 16.630 -2.385 1.00 0.00 N ATOM 77 NH2 ARG A 7 1.586 16.175 -0.634 1.00 0.00 N ATOM 0 H ARG A 7 5.532 13.264 0.061 1.00 0.00 H new ATOM 0 HA ARG A 7 7.859 14.893 -0.533 1.00 0.00 H new ATOM 0 HB2 ARG A 7 5.647 14.720 1.475 1.00 0.00 H new ATOM 0 HB3 ARG A 7 7.161 15.380 2.061 1.00 0.00 H new ATOM 0 HG2 ARG A 7 5.794 17.210 1.284 1.00 0.00 H new ATOM 0 HG3 ARG A 7 7.153 17.034 0.190 1.00 0.00 H new ATOM 0 HD2 ARG A 7 5.294 17.443 -1.206 1.00 0.00 H new ATOM 0 HD3 ARG A 7 5.603 15.725 -1.359 1.00 0.00 H new ATOM 0 HE ARG A 7 3.695 15.893 0.669 1.00 0.00 H new ATOM 0 HH11 ARG A 7 3.925 16.759 -2.759 1.00 0.00 H new ATOM 0 HH12 ARG A 7 2.175 16.725 -2.998 1.00 0.00 H new ATOM 0 HH21 ARG A 7 1.440 15.951 0.350 1.00 0.00 H new ATOM 0 HH22 ARG A 7 0.786 16.273 -1.259 1.00 0.00 H new ATOM 91 N CYS A 8 8.505 12.171 0.775 1.00 0.00 N ATOM 92 CA CYS A 8 9.557 11.299 1.293 1.00 0.00 C ATOM 93 C CYS A 8 10.167 10.465 0.168 1.00 0.00 C ATOM 94 O CYS A 8 11.338 10.110 0.248 1.00 0.00 O ATOM 95 CB CYS A 8 8.989 10.351 2.351 1.00 0.00 C ATOM 96 SG CYS A 8 10.207 9.502 3.383 1.00 0.00 S ATOM 0 H CYS A 8 7.778 11.653 0.282 1.00 0.00 H new ATOM 0 HA CYS A 8 10.326 11.931 1.737 1.00 0.00 H new ATOM 0 HB2 CYS A 8 8.323 10.919 3.001 1.00 0.00 H new ATOM 0 HB3 CYS A 8 8.380 9.600 1.849 1.00 0.00 H new ATOM 101 N ALA A 9 9.407 10.165 -0.891 1.00 0.00 N ATOM 102 CA ALA A 9 9.743 9.297 -2.017 1.00 0.00 C ATOM 103 C ALA A 9 10.861 9.834 -2.931 1.00 0.00 C ATOM 104 O ALA A 9 10.915 9.473 -4.107 1.00 0.00 O ATOM 105 CB ALA A 9 8.462 9.053 -2.825 1.00 0.00 C ATOM 0 H ALA A 9 8.469 10.555 -0.987 1.00 0.00 H new ATOM 0 HA ALA A 9 10.144 8.371 -1.604 1.00 0.00 H new ATOM 0 HB1 ALA A 9 8.685 8.406 -3.674 1.00 0.00 H new ATOM 0 HB2 ALA A 9 7.717 8.574 -2.190 1.00 0.00 H new ATOM 0 HB3 ALA A 9 8.073 10.005 -3.186 1.00 0.00 H new ATOM 111 N TRP A 10 11.728 10.720 -2.441 1.00 0.00 N ATOM 112 CA TRP A 10 12.871 11.278 -3.150 1.00 0.00 C ATOM 113 C TRP A 10 13.789 10.204 -3.728 1.00 0.00 C ATOM 114 O TRP A 10 14.405 10.431 -4.770 1.00 0.00 O ATOM 115 CB TRP A 10 13.671 12.146 -2.173 1.00 0.00 C ATOM 116 CG TRP A 10 13.497 13.616 -2.355 1.00 0.00 C ATOM 117 CD1 TRP A 10 12.321 14.278 -2.321 1.00 0.00 C ATOM 118 CD2 TRP A 10 14.522 14.618 -2.620 1.00 0.00 C ATOM 119 NE1 TRP A 10 12.540 15.616 -2.571 1.00 0.00 N ATOM 120 CE2 TRP A 10 13.880 15.880 -2.777 1.00 0.00 C ATOM 121 CE3 TRP A 10 15.928 14.589 -2.745 1.00 0.00 C ATOM 122 CZ2 TRP A 10 14.599 17.046 -3.067 1.00 0.00 C ATOM 123 CZ3 TRP A 10 16.661 15.762 -3.006 1.00 0.00 C ATOM 124 CH2 TRP A 10 15.999 16.990 -3.171 1.00 0.00 C ATOM 0 H TRP A 10 11.645 11.084 -1.492 1.00 0.00 H new ATOM 0 HA TRP A 10 12.491 11.862 -3.988 1.00 0.00 H new ATOM 0 HB2 TRP A 10 13.382 11.883 -1.155 1.00 0.00 H new ATOM 0 HB3 TRP A 10 14.729 11.904 -2.276 1.00 0.00 H new ATOM 0 HD1 TRP A 10 11.358 13.829 -2.128 1.00 0.00 H new ATOM 0 HE1 TRP A 10 11.805 16.322 -2.600 1.00 0.00 H new ATOM 0 HE3 TRP A 10 16.451 13.650 -2.638 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 14.081 17.983 -3.210 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 17.738 15.718 -3.080 1.00 0.00 H new ATOM 0 HH2 TRP A 10 16.564 17.887 -3.377 1.00 0.00 H new ATOM 135 N GLU A 11 13.929 9.082 -3.027 1.00 0.00 N ATOM 136 CA GLU A 11 14.788 7.971 -3.422 1.00 0.00 C ATOM 137 C GLU A 11 14.217 6.615 -3.017 1.00 0.00 C ATOM 138 O GLU A 11 14.343 5.620 -3.733 1.00 0.00 O ATOM 139 CB GLU A 11 16.175 8.242 -2.827 1.00 0.00 C ATOM 140 CG GLU A 11 17.217 7.167 -3.131 1.00 0.00 C ATOM 141 CD GLU A 11 18.540 7.548 -2.476 1.00 0.00 C ATOM 142 OE1 GLU A 11 19.316 8.337 -3.061 1.00 0.00 O ATOM 143 OE2 GLU A 11 18.802 7.079 -1.342 1.00 0.00 O ATOM 0 H GLU A 11 13.437 8.917 -2.149 1.00 0.00 H new ATOM 0 HA GLU A 11 14.857 7.913 -4.508 1.00 0.00 H new ATOM 0 HB2 GLU A 11 16.538 9.198 -3.204 1.00 0.00 H new ATOM 0 HB3 GLU A 11 16.079 8.342 -1.746 1.00 0.00 H new ATOM 0 HG2 GLU A 11 16.878 6.200 -2.758 1.00 0.00 H new ATOM 0 HG3 GLU A 11 17.347 7.065 -4.208 1.00 0.00 H new ATOM 150 N CYS A 12 13.512 6.627 -1.899 1.00 0.00 N ATOM 151 CA CYS A 12 12.787 5.551 -1.240 1.00 0.00 C ATOM 152 C CYS A 12 13.679 4.306 -1.050 1.00 0.00 C ATOM 153 O CYS A 12 13.227 3.163 -1.095 1.00 0.00 O ATOM 154 CB CYS A 12 11.476 5.375 -2.020 1.00 0.00 C ATOM 155 SG CYS A 12 10.379 3.982 -1.652 1.00 0.00 S ATOM 0 H CYS A 12 13.423 7.493 -1.368 1.00 0.00 H new ATOM 0 HA CYS A 12 12.513 5.775 -0.209 1.00 0.00 H new ATOM 0 HB2 CYS A 12 10.895 6.288 -1.887 1.00 0.00 H new ATOM 0 HB3 CYS A 12 11.734 5.313 -3.077 1.00 0.00 H new