USER MOD reduce.3.24.130724 H: found=0, std=0, add=78, rem=0, adj=1 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 Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 9 N CYS A 2 12.465 15.245 1.311 1.00 0.00 N ATOM 10 CA CYS A 2 13.951 15.282 1.343 1.00 0.00 C ATOM 11 C CYS A 2 14.571 14.097 2.157 1.00 0.00 C ATOM 12 O CYS A 2 14.401 14.013 3.378 1.00 0.00 O ATOM 13 CB CYS A 2 14.290 16.666 1.942 1.00 0.00 C ATOM 14 SG CYS A 2 16.070 16.936 1.982 1.00 0.00 S ATOM 0 HA CYS A 2 14.382 15.155 0.350 1.00 0.00 H new ATOM 0 HB2 CYS A 2 13.814 17.448 1.351 1.00 0.00 H new ATOM 0 HB3 CYS A 2 13.885 16.738 2.952 1.00 0.00 H new ATOM 19 N CYS A 3 15.282 13.169 1.495 1.00 0.00 N ATOM 20 CA CYS A 3 15.742 11.913 2.144 1.00 0.00 C ATOM 21 C CYS A 3 17.009 12.055 3.056 1.00 0.00 C ATOM 22 O CYS A 3 17.982 12.741 2.724 1.00 0.00 O ATOM 23 CB CYS A 3 16.014 10.886 1.024 1.00 0.00 C ATOM 24 SG CYS A 3 14.614 10.720 -0.105 1.00 0.00 S ATOM 0 H CYS A 3 15.554 13.257 0.516 1.00 0.00 H new ATOM 0 HA CYS A 3 14.951 11.596 2.824 1.00 0.00 H new ATOM 0 HB2 CYS A 3 16.897 11.189 0.462 1.00 0.00 H new ATOM 0 HB3 CYS A 3 16.237 9.916 1.469 1.00 0.00 H new ATOM 29 N SER A 4 17.037 11.303 4.164 1.00 0.00 N ATOM 30 CA SER A 4 18.316 10.771 4.726 1.00 0.00 C ATOM 31 C SER A 4 18.986 9.641 3.860 1.00 0.00 C ATOM 32 O SER A 4 20.212 9.642 3.699 1.00 0.00 O ATOM 33 CB SER A 4 18.056 10.258 6.163 1.00 0.00 C ATOM 34 OG SER A 4 17.667 11.305 7.055 1.00 0.00 O ATOM 0 H SER A 4 16.206 11.043 4.695 1.00 0.00 H new ATOM 0 HA SER A 4 19.028 11.597 4.724 1.00 0.00 H new ATOM 0 HB2 SER A 4 17.276 9.497 6.138 1.00 0.00 H new ATOM 0 HB3 SER A 4 18.958 9.778 6.543 1.00 0.00 H new ATOM 0 HG SER A 4 17.512 10.933 7.948 1.00 0.00 H new ATOM 40 N ASP A 5 18.195 8.702 3.296 1.00 0.00 N ATOM 41 CA ASP A 5 18.689 7.618 2.404 1.00 0.00 C ATOM 42 C ASP A 5 19.370 8.138 1.092 1.00 0.00 C ATOM 43 O ASP A 5 18.819 8.965 0.360 1.00 0.00 O ATOM 44 CB ASP A 5 17.485 6.667 2.161 1.00 0.00 C ATOM 45 CG ASP A 5 17.842 5.260 1.698 1.00 0.00 C ATOM 46 OD1 ASP A 5 17.660 4.843 0.558 1.00 0.00 O ATOM 47 OD2 ASP A 5 18.355 4.506 2.707 1.00 0.00 O ATOM 0 H ASP A 5 17.186 8.671 3.445 1.00 0.00 H new ATOM 0 HA ASP A 5 19.504 7.075 2.882 1.00 0.00 H new ATOM 0 HB2 ASP A 5 16.912 6.592 3.085 1.00 0.00 H new ATOM 0 HB3 ASP A 5 16.831 7.121 1.416 1.00 0.00 H new ATOM 53 N LYS A 6 20.609 7.691 0.850 1.00 0.00 N ATOM 54 CA LYS A 6 21.658 8.515 0.178 1.00 0.00 C ATOM 55 C LYS A 6 21.488 8.934 -1.324 1.00 0.00 C ATOM 56 O LYS A 6 22.291 9.743 -1.804 1.00 0.00 O ATOM 57 CB LYS A 6 23.031 7.805 0.408 1.00 0.00 C ATOM 58 CG LYS A 6 23.523 7.588 1.864 1.00 0.00 C ATOM 59 CD LYS A 6 23.855 8.883 2.634 1.00 0.00 C ATOM 60 CE LYS A 6 24.350 8.668 4.070 1.00 0.00 C ATOM 61 NZ LYS A 6 23.262 8.216 4.963 1.00 0.00 N ATOM 0 H LYS A 6 20.925 6.756 1.107 1.00 0.00 H new ATOM 0 HA LYS A 6 21.568 9.491 0.654 1.00 0.00 H new ATOM 0 HB2 LYS A 6 22.983 6.828 -0.074 1.00 0.00 H new ATOM 0 HB3 LYS A 6 23.793 8.382 -0.116 1.00 0.00 H new ATOM 0 HG2 LYS A 6 22.757 7.041 2.414 1.00 0.00 H new ATOM 0 HG3 LYS A 6 24.411 6.957 1.842 1.00 0.00 H new ATOM 0 HD2 LYS A 6 24.616 9.433 2.081 1.00 0.00 H new ATOM 0 HD3 LYS A 6 22.965 9.511 2.662 1.00 0.00 H new ATOM 0 HE2 LYS A 6 25.152 7.930 4.071 1.00 0.00 H new ATOM 0 HE3 LYS A 6 24.772 9.598 4.452 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 23.635 8.082 5.924 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 22.508 8.932 4.981 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 22.876 7.316 4.612 1.00 0.00 H new ATOM 74 N ARG A 7 20.478 8.440 -2.064 1.00 0.00 N ATOM 75 CA ARG A 7 20.200 8.899 -3.459 1.00 0.00 C ATOM 76 C ARG A 7 18.713 9.245 -3.853 1.00 0.00 C ATOM 77 O ARG A 7 18.355 9.286 -5.035 1.00 0.00 O ATOM 78 CB ARG A 7 20.968 7.937 -4.413 1.00 0.00 C ATOM 79 CG ARG A 7 21.290 8.465 -5.840 1.00 0.00 C ATOM 80 CD ARG A 7 22.118 9.771 -5.914 1.00 0.00 C ATOM 81 NE ARG A 7 21.225 10.957 -5.783 1.00 0.00 N ATOM 82 CZ ARG A 7 21.504 12.079 -5.129 1.00 0.00 C ATOM 83 NH1 ARG A 7 22.642 12.349 -4.577 1.00 0.00 N ATOM 84 NH2 ARG A 7 20.580 12.962 -5.030 1.00 0.00 N ATOM 0 H ARG A 7 19.835 7.723 -1.729 1.00 0.00 H new ATOM 0 HA ARG A 7 20.580 9.915 -3.561 1.00 0.00 H new ATOM 0 HB2 ARG A 7 21.908 7.663 -3.933 1.00 0.00 H new ATOM 0 HB3 ARG A 7 20.384 7.023 -4.514 1.00 0.00 H new ATOM 0 HG2 ARG A 7 21.829 7.686 -6.380 1.00 0.00 H new ATOM 0 HG3 ARG A 7 20.349 8.625 -6.367 1.00 0.00 H new ATOM 0 HD2 ARG A 7 22.866 9.781 -5.121 1.00 0.00 H new ATOM 0 HD3 ARG A 7 22.656 9.815 -6.861 1.00 0.00 H new ATOM 0 HE ARG A 7 20.314 10.902 -6.238 1.00 0.00 H new ATOM 0 HH11 ARG A 7 23.406 11.675 -4.627 1.00 0.00 H new ATOM 0 HH12 ARG A 7 22.776 13.236 -4.092 1.00 0.00 H new ATOM 0 HH21 ARG A 7 19.665 12.791 -5.447 1.00 0.00 H new ATOM 0 HH22 ARG A 7 20.760 13.835 -4.534 1.00 0.00 H new ATOM 97 N CYS A 8 17.874 9.681 -2.905 1.00 0.00 N ATOM 98 CA CYS A 8 17.018 10.893 -3.106 1.00 0.00 C ATOM 99 C CYS A 8 17.331 12.063 -2.101 1.00 0.00 C ATOM 100 O CYS A 8 16.435 12.778 -1.634 1.00 0.00 O ATOM 101 CB CYS A 8 15.549 10.421 -3.113 1.00 0.00 C ATOM 102 SG CYS A 8 15.096 9.504 -1.623 1.00 0.00 S ATOM 0 H CYS A 8 17.758 9.231 -1.997 1.00 0.00 H new ATOM 0 HA CYS A 8 17.245 11.358 -4.066 1.00 0.00 H new ATOM 0 HB2 CYS A 8 14.895 11.287 -3.213 1.00 0.00 H new ATOM 0 HB3 CYS A 8 15.379 9.791 -3.986 1.00 0.00 H new ATOM 107 N ALA A 9 18.618 12.269 -1.775 1.00 0.00 N ATOM 108 CA ALA A 9 19.050 13.110 -0.639 1.00 0.00 C ATOM 109 C ALA A 9 19.731 14.423 -1.120 1.00 0.00 C ATOM 110 O ALA A 9 20.956 14.520 -1.215 1.00 0.00 O ATOM 111 CB ALA A 9 19.955 12.196 0.215 1.00 0.00 C ATOM 0 H ALA A 9 19.394 11.856 -2.293 1.00 0.00 H new ATOM 0 HA ALA A 9 18.214 13.472 -0.040 1.00 0.00 H new ATOM 0 HB1 ALA A 9 20.317 12.750 1.081 1.00 0.00 H new ATOM 0 HB2 ALA A 9 19.384 11.330 0.550 1.00 0.00 H new ATOM 0 HB3 ALA A 9 20.803 11.862 -0.383 1.00 0.00 H new ATOM 117 N TRP A 10 18.935 15.470 -1.383 1.00 0.00 N ATOM 118 CA TRP A 10 19.448 16.869 -1.439 1.00 0.00 C ATOM 119 C TRP A 10 19.423 17.468 0.011 1.00 0.00 C ATOM 120 O TRP A 10 18.389 17.936 0.494 1.00 0.00 O ATOM 121 CB TRP A 10 18.605 17.616 -2.504 1.00 0.00 C ATOM 122 CG TRP A 10 19.106 19.027 -2.824 1.00 0.00 C ATOM 123 CD1 TRP A 10 18.638 20.213 -2.230 1.00 0.00 C ATOM 124 CD2 TRP A 10 20.176 19.402 -3.616 1.00 0.00 C ATOM 125 NE1 TRP A 10 19.407 21.328 -2.615 1.00 0.00 N ATOM 126 CE2 TRP A 10 20.361 20.799 -3.464 1.00 0.00 C ATOM 127 CE3 TRP A 10 21.083 18.638 -4.393 1.00 0.00 C ATOM 128 CZ2 TRP A 10 21.475 21.435 -4.055 1.00 0.00 C ATOM 129 CZ3 TRP A 10 22.172 19.290 -4.973 1.00 0.00 C ATOM 130 CH2 TRP A 10 22.368 20.666 -4.804 1.00 0.00 C ATOM 0 H TRP A 10 17.934 15.387 -1.561 1.00 0.00 H new ATOM 0 HA TRP A 10 20.488 16.955 -1.755 1.00 0.00 H new ATOM 0 HB2 TRP A 10 18.597 17.029 -3.422 1.00 0.00 H new ATOM 0 HB3 TRP A 10 17.574 17.679 -2.156 1.00 0.00 H new ATOM 0 HD1 TRP A 10 17.792 20.262 -1.560 1.00 0.00 H new ATOM 0 HE1 TRP A 10 19.288 22.301 -2.333 1.00 0.00 H new ATOM 0 HE3 TRP A 10 20.935 17.577 -4.533 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 21.633 22.496 -3.930 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 22.877 18.723 -5.563 1.00 0.00 H new ATOM 0 HH2 TRP A 10 23.224 21.140 -5.261 1.00 0.00 H new ATOM 141 N ARG A 11 20.538 17.339 0.750 1.00 0.00 N ATOM 142 CA ARG A 11 20.475 17.034 2.210 1.00 0.00 C ATOM 143 C ARG A 11 20.030 18.201 3.159 1.00 0.00 C ATOM 144 O ARG A 11 20.606 19.293 3.182 1.00 0.00 O ATOM 145 CB ARG A 11 21.834 16.413 2.629 1.00 0.00 C ATOM 146 CG ARG A 11 21.997 14.936 2.193 1.00 0.00 C ATOM 147 CD ARG A 11 23.424 14.404 2.367 1.00 0.00 C ATOM 148 NE ARG A 11 23.535 13.002 1.871 1.00 0.00 N ATOM 149 CZ ARG A 11 23.699 12.645 0.594 1.00 0.00 C ATOM 150 NH1 ARG A 11 23.731 13.471 -0.402 1.00 0.00 N ATOM 151 NH2 ARG A 11 23.848 11.399 0.333 1.00 0.00 N ATOM 0 H ARG A 11 21.483 17.437 0.379 1.00 0.00 H new ATOM 0 HA ARG A 11 19.656 16.327 2.343 1.00 0.00 H new ATOM 0 HB2 ARG A 11 22.643 17.003 2.197 1.00 0.00 H new ATOM 0 HB3 ARG A 11 21.936 16.477 3.712 1.00 0.00 H new ATOM 0 HG2 ARG A 11 21.313 14.316 2.773 1.00 0.00 H new ATOM 0 HG3 ARG A 11 21.706 14.839 1.147 1.00 0.00 H new ATOM 0 HD2 ARG A 11 24.122 15.042 1.825 1.00 0.00 H new ATOM 0 HD3 ARG A 11 23.706 14.445 3.419 1.00 0.00 H new ATOM 0 HE ARG A 11 23.481 12.255 2.563 1.00 0.00 H new ATOM 0 HH11 ARG A 11 23.627 14.472 -0.238 1.00 0.00 H new ATOM 0 HH12 ARG A 11 23.860 13.121 -1.351 1.00 0.00 H new ATOM 0 HH21 ARG A 11 23.839 10.715 1.089 1.00 0.00 H new ATOM 0 HH22 ARG A 11 23.976 11.092 -0.631 1.00 0.00 H new ATOM 164 N CYS A 12 18.992 17.923 3.959 1.00 0.00 N ATOM 165 CA CYS A 12 18.281 18.928 4.781 1.00 0.00 C ATOM 166 C CYS A 12 18.658 18.783 6.281 1.00 0.00 C ATOM 167 O CYS A 12 18.403 17.793 6.967 1.00 0.00 O ATOM 168 CB CYS A 12 16.784 18.673 4.505 1.00 0.00 C ATOM 169 SG CYS A 12 16.444 18.758 2.729 1.00 0.00 S ATOM 170 OXT CYS A 12 19.354 19.853 6.761 1.00 0.00 O ATOM 0 H CYS A 12 18.612 16.982 4.059 1.00 0.00 H new ATOM 0 HA CYS A 12 18.551 19.953 4.528 1.00 0.00 H new ATOM 0 HB2 CYS A 12 16.499 17.694 4.889 1.00 0.00 H new ATOM 0 HB3 CYS A 12 16.180 19.411 5.033 1.00 0.00 H new