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 8.828 4.856 3.503 1.00 0.00 N ATOM 11 CA CYS A 2 7.893 5.940 3.172 1.00 0.00 C ATOM 12 C CYS A 2 7.693 6.162 1.663 1.00 0.00 C ATOM 13 O CYS A 2 7.440 7.276 1.211 1.00 0.00 O ATOM 14 CB CYS A 2 8.175 7.217 3.978 1.00 0.00 C ATOM 15 SG CYS A 2 9.866 7.844 4.128 1.00 0.00 S ATOM 0 HA CYS A 2 6.911 5.601 3.501 1.00 0.00 H new ATOM 0 HB2 CYS A 2 7.572 8.014 3.542 1.00 0.00 H new ATOM 0 HB3 CYS A 2 7.801 7.051 4.988 1.00 0.00 H new ATOM 20 N CYS A 3 7.771 5.096 0.870 1.00 0.00 N ATOM 21 CA CYS A 3 7.806 5.137 -0.583 1.00 0.00 C ATOM 22 C CYS A 3 6.512 5.664 -1.214 1.00 0.00 C ATOM 23 O CYS A 3 6.525 6.039 -2.390 1.00 0.00 O ATOM 24 CB CYS A 3 8.117 3.724 -1.076 1.00 0.00 C ATOM 25 SG CYS A 3 9.647 3.048 -0.378 1.00 0.00 S ATOM 0 H CYS A 3 7.813 4.146 1.239 1.00 0.00 H new ATOM 0 HA CYS A 3 8.577 5.843 -0.891 1.00 0.00 H new ATOM 0 HB2 CYS A 3 7.287 3.066 -0.821 1.00 0.00 H new ATOM 0 HB3 CYS A 3 8.194 3.734 -2.163 1.00 0.00 H new ATOM 30 N SER A 4 5.408 5.714 -0.461 1.00 0.00 N ATOM 31 CA SER A 4 4.149 6.288 -0.910 1.00 0.00 C ATOM 32 C SER A 4 3.969 7.739 -0.444 1.00 0.00 C ATOM 33 O SER A 4 3.019 8.389 -0.881 1.00 0.00 O ATOM 34 CB SER A 4 2.988 5.410 -0.420 1.00 0.00 C ATOM 35 OG SER A 4 2.475 4.632 -1.483 1.00 0.00 O ATOM 0 H SER A 4 5.370 5.350 0.491 1.00 0.00 H new ATOM 0 HA SER A 4 4.158 6.312 -2.000 1.00 0.00 H new ATOM 0 HB2 SER A 4 3.331 4.758 0.384 1.00 0.00 H new ATOM 0 HB3 SER A 4 2.199 6.038 -0.006 1.00 0.00 H new ATOM 0 HG SER A 4 1.737 4.077 -1.155 1.00 0.00 H new ATOM 41 N ASP A 5 4.826 8.263 0.435 1.00 0.00 N ATOM 42 CA ASP A 5 4.743 9.643 0.900 1.00 0.00 C ATOM 43 C ASP A 5 5.462 10.512 -0.134 1.00 0.00 C ATOM 44 O ASP A 5 6.650 10.280 -0.377 1.00 0.00 O ATOM 45 CB ASP A 5 5.407 9.774 2.278 1.00 0.00 C ATOM 46 CG ASP A 5 5.246 11.158 2.909 1.00 0.00 C ATOM 47 OD1 ASP A 5 5.250 12.182 2.195 1.00 0.00 O ATOM 48 OD2 ASP A 5 5.103 11.203 4.154 1.00 0.00 O ATOM 0 H ASP A 5 5.599 7.737 0.844 1.00 0.00 H new ATOM 0 HA ASP A 5 3.705 9.960 1.005 1.00 0.00 H new ATOM 0 HB2 ASP A 5 4.982 9.027 2.949 1.00 0.00 H new ATOM 0 HB3 ASP A 5 6.469 9.549 2.182 1.00 0.00 H new ATOM 53 N PRO A 6 4.813 11.511 -0.760 1.00 0.00 N ATOM 54 CA PRO A 6 5.462 12.330 -1.778 1.00 0.00 C ATOM 55 C PRO A 6 6.677 13.092 -1.228 1.00 0.00 C ATOM 56 O PRO A 6 7.582 13.417 -1.997 1.00 0.00 O ATOM 57 CB PRO A 6 4.372 13.262 -2.319 1.00 0.00 C ATOM 58 CG PRO A 6 3.357 13.336 -1.180 1.00 0.00 C ATOM 59 CD PRO A 6 3.445 11.953 -0.539 1.00 0.00 C ATOM 0 HA PRO A 6 5.876 11.714 -2.576 1.00 0.00 H new ATOM 0 HB2 PRO A 6 4.772 14.246 -2.563 1.00 0.00 H new ATOM 0 HB3 PRO A 6 3.923 12.866 -3.230 1.00 0.00 H new ATOM 0 HG2 PRO A 6 3.606 14.125 -0.470 1.00 0.00 H new ATOM 0 HG3 PRO A 6 2.353 13.545 -1.549 1.00 0.00 H new ATOM 0 HD2 PRO A 6 3.214 11.998 0.525 1.00 0.00 H new ATOM 0 HD3 PRO A 6 2.732 11.264 -0.991 1.00 0.00 H new ATOM 67 N ARG A 7 6.774 13.320 0.087 1.00 0.00 N ATOM 68 CA ARG A 7 7.939 13.960 0.695 1.00 0.00 C ATOM 69 C ARG A 7 9.158 13.046 0.770 1.00 0.00 C ATOM 70 O ARG A 7 10.261 13.499 1.078 1.00 0.00 O ATOM 71 CB ARG A 7 7.548 14.464 2.093 1.00 0.00 C ATOM 72 CG ARG A 7 8.406 15.638 2.580 1.00 0.00 C ATOM 73 CD ARG A 7 8.189 15.915 4.067 1.00 0.00 C ATOM 74 NE ARG A 7 6.841 16.425 4.360 1.00 0.00 N ATOM 75 CZ ARG A 7 6.482 16.979 5.520 1.00 0.00 C ATOM 76 NH1 ARG A 7 7.355 17.144 6.501 1.00 0.00 N ATOM 77 NH2 ARG A 7 5.239 17.377 5.727 1.00 0.00 N ATOM 0 H ARG A 7 6.047 13.065 0.756 1.00 0.00 H new ATOM 0 HA ARG A 7 8.235 14.793 0.057 1.00 0.00 H new ATOM 0 HB2 ARG A 7 6.502 14.769 2.082 1.00 0.00 H new ATOM 0 HB3 ARG A 7 7.633 13.642 2.804 1.00 0.00 H new ATOM 0 HG2 ARG A 7 9.459 15.419 2.400 1.00 0.00 H new ATOM 0 HG3 ARG A 7 8.163 16.531 2.004 1.00 0.00 H new ATOM 0 HD2 ARG A 7 8.356 14.997 4.631 1.00 0.00 H new ATOM 0 HD3 ARG A 7 8.929 16.639 4.409 1.00 0.00 H new ATOM 0 HE ARG A 7 6.134 16.350 3.629 1.00 0.00 H new ATOM 0 HH11 ARG A 7 8.323 16.846 6.378 1.00 0.00 H new ATOM 0 HH12 ARG A 7 7.060 17.570 7.380 1.00 0.00 H new ATOM 0 HH21 ARG A 7 4.538 17.263 4.995 1.00 0.00 H new ATOM 0 HH22 ARG A 7 4.980 17.799 6.619 1.00 0.00 H new ATOM 91 N CYS A 8 8.968 11.758 0.528 1.00 0.00 N ATOM 92 CA CYS A 8 9.941 10.695 0.749 1.00 0.00 C ATOM 93 C CYS A 8 10.191 9.885 -0.522 1.00 0.00 C ATOM 94 O CYS A 8 11.306 9.405 -0.719 1.00 0.00 O ATOM 95 CB CYS A 8 9.454 9.827 1.904 1.00 0.00 C ATOM 96 SG CYS A 8 10.491 8.401 2.282 1.00 0.00 S ATOM 0 H CYS A 8 8.087 11.406 0.153 1.00 0.00 H new ATOM 0 HA CYS A 8 10.905 11.129 1.014 1.00 0.00 H new ATOM 0 HB2 CYS A 8 9.378 10.448 2.797 1.00 0.00 H new ATOM 0 HB3 CYS A 8 8.449 9.474 1.674 1.00 0.00 H new ATOM 101 N ALA A 9 9.241 9.857 -1.463 1.00 0.00 N ATOM 102 CA ALA A 9 9.398 9.401 -2.848 1.00 0.00 C ATOM 103 C ALA A 9 10.433 10.220 -3.653 1.00 0.00 C ATOM 104 O ALA A 9 10.484 10.132 -4.880 1.00 0.00 O ATOM 105 CB ALA A 9 8.022 9.414 -3.521 1.00 0.00 C ATOM 0 H ALA A 9 8.290 10.169 -1.268 1.00 0.00 H new ATOM 0 HA ALA A 9 9.799 8.388 -2.829 1.00 0.00 H new ATOM 0 HB1 ALA A 9 8.119 9.077 -4.553 1.00 0.00 H new ATOM 0 HB2 ALA A 9 7.348 8.747 -2.984 1.00 0.00 H new ATOM 0 HB3 ALA A 9 7.619 10.427 -3.506 1.00 0.00 H new ATOM 111 N TRP A 10 11.238 11.041 -2.979 1.00 0.00 N ATOM 112 CA TRP A 10 12.511 11.536 -3.449 1.00 0.00 C ATOM 113 C TRP A 10 13.421 10.336 -3.696 1.00 0.00 C ATOM 114 O TRP A 10 14.033 10.246 -4.756 1.00 0.00 O ATOM 115 CB TRP A 10 13.105 12.426 -2.354 1.00 0.00 C ATOM 116 CG TRP A 10 12.667 13.859 -2.342 1.00 0.00 C ATOM 117 CD1 TRP A 10 11.413 14.312 -2.570 1.00 0.00 C ATOM 118 CD2 TRP A 10 13.481 15.050 -2.106 1.00 0.00 C ATOM 119 NE1 TRP A 10 11.403 15.690 -2.529 1.00 0.00 N ATOM 120 CE2 TRP A 10 12.649 16.200 -2.241 1.00 0.00 C ATOM 121 CE3 TRP A 10 14.838 15.278 -1.788 1.00 0.00 C ATOM 122 CZ2 TRP A 10 13.141 17.503 -2.077 1.00 0.00 C ATOM 123 CZ3 TRP A 10 15.344 16.581 -1.626 1.00 0.00 C ATOM 124 CH2 TRP A 10 14.500 17.694 -1.778 1.00 0.00 C ATOM 0 H TRP A 10 11.001 11.389 -2.050 1.00 0.00 H new ATOM 0 HA TRP A 10 12.403 12.110 -4.370 1.00 0.00 H new ATOM 0 HB2 TRP A 10 12.859 11.987 -1.387 1.00 0.00 H new ATOM 0 HB3 TRP A 10 14.191 12.403 -2.448 1.00 0.00 H new ATOM 0 HD1 TRP A 10 10.551 13.689 -2.756 1.00 0.00 H new ATOM 0 HE1 TRP A 10 10.574 16.262 -2.692 1.00 0.00 H new ATOM 0 HE3 TRP A 10 15.501 14.434 -1.667 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 12.481 18.352 -2.180 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 16.386 16.726 -1.384 1.00 0.00 H new ATOM 0 HH2 TRP A 10 14.895 18.693 -1.665 1.00 0.00 H new ATOM 135 N GLU A 11 13.507 9.413 -2.730 1.00 0.00 N ATOM 136 CA GLU A 11 14.343 8.221 -2.860 1.00 0.00 C ATOM 137 C GLU A 11 13.736 6.944 -2.267 1.00 0.00 C ATOM 138 O GLU A 11 14.314 5.862 -2.412 1.00 0.00 O ATOM 139 CB GLU A 11 15.727 8.508 -2.255 1.00 0.00 C ATOM 140 CG GLU A 11 16.828 7.780 -3.033 1.00 0.00 C ATOM 141 CD GLU A 11 18.083 7.603 -2.190 1.00 0.00 C ATOM 142 OE1 GLU A 11 18.741 8.604 -1.829 1.00 0.00 O ATOM 143 OE2 GLU A 11 18.439 6.437 -1.899 1.00 0.00 O ATOM 0 H GLU A 11 13.003 9.473 -1.845 1.00 0.00 H new ATOM 0 HA GLU A 11 14.426 8.013 -3.927 1.00 0.00 H new ATOM 0 HB2 GLU A 11 15.917 9.581 -2.267 1.00 0.00 H new ATOM 0 HB3 GLU A 11 15.744 8.192 -1.212 1.00 0.00 H new ATOM 0 HG2 GLU A 11 16.464 6.804 -3.354 1.00 0.00 H new ATOM 0 HG3 GLU A 11 17.070 8.342 -3.935 1.00 0.00 H new ATOM 150 N CYS A 12 12.568 7.042 -1.631 1.00 0.00 N ATOM 151 CA CYS A 12 11.881 5.933 -0.963 1.00 0.00 C ATOM 152 C CYS A 12 12.810 5.279 0.086 1.00 0.00 C ATOM 153 O CYS A 12 12.785 4.084 0.372 1.00 0.00 O ATOM 154 CB CYS A 12 11.246 5.057 -2.069 1.00 0.00 C ATOM 155 SG CYS A 12 10.982 3.267 -1.891 1.00 0.00 S ATOM 0 H CYS A 12 12.057 7.922 -1.564 1.00 0.00 H new ATOM 0 HA CYS A 12 11.041 6.229 -0.335 1.00 0.00 H new ATOM 0 HB2 CYS A 12 10.271 5.493 -2.286 1.00 0.00 H new ATOM 0 HB3 CYS A 12 11.860 5.191 -2.960 1.00 0.00 H new