USER MOD reduce.3.24.130724 H: found=0, std=0, add=78, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 77 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 56:sc= 0.0194 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 9 N CYS A 2 12.204 16.957 -2.835 1.00 0.00 N ATOM 10 CA CYS A 2 13.478 17.344 -2.172 1.00 0.00 C ATOM 11 C CYS A 2 13.748 16.597 -0.822 1.00 0.00 C ATOM 12 O CYS A 2 13.466 17.101 0.269 1.00 0.00 O ATOM 13 CB CYS A 2 13.382 18.875 -2.019 1.00 0.00 C ATOM 14 SG CYS A 2 14.872 19.545 -1.261 1.00 0.00 S ATOM 0 HA CYS A 2 14.341 17.048 -2.768 1.00 0.00 H new ATOM 0 HB2 CYS A 2 13.230 19.333 -2.997 1.00 0.00 H new ATOM 0 HB3 CYS A 2 12.514 19.129 -1.410 1.00 0.00 H new ATOM 19 N CYS A 3 14.334 15.397 -0.902 1.00 0.00 N ATOM 20 CA CYS A 3 14.800 14.641 0.289 1.00 0.00 C ATOM 21 C CYS A 3 16.248 15.042 0.733 1.00 0.00 C ATOM 22 O CYS A 3 17.153 15.115 -0.106 1.00 0.00 O ATOM 23 CB CYS A 3 14.739 13.157 -0.130 1.00 0.00 C ATOM 24 SG CYS A 3 15.984 12.840 -1.400 1.00 0.00 S ATOM 0 H CYS A 3 14.503 14.916 -1.785 1.00 0.00 H new ATOM 0 HA CYS A 3 14.174 14.857 1.155 1.00 0.00 H new ATOM 0 HB2 CYS A 3 14.914 12.516 0.734 1.00 0.00 H new ATOM 0 HB3 CYS A 3 13.746 12.916 -0.510 1.00 0.00 H new ATOM 29 N SER A 4 16.517 15.231 2.039 1.00 0.00 N ATOM 30 CA SER A 4 17.904 15.529 2.531 1.00 0.00 C ATOM 31 C SER A 4 18.871 14.294 2.659 1.00 0.00 C ATOM 32 O SER A 4 19.505 14.054 3.692 1.00 0.00 O ATOM 33 CB SER A 4 17.775 16.386 3.812 1.00 0.00 C ATOM 34 OG SER A 4 17.251 15.641 4.916 1.00 0.00 O ATOM 0 H SER A 4 15.812 15.186 2.775 1.00 0.00 H new ATOM 0 HA SER A 4 18.424 16.097 1.760 1.00 0.00 H new ATOM 0 HB2 SER A 4 18.753 16.786 4.079 1.00 0.00 H new ATOM 0 HB3 SER A 4 17.126 17.239 3.612 1.00 0.00 H new ATOM 0 HG SER A 4 17.814 14.855 5.077 1.00 0.00 H new ATOM 40 N ASP A 5 19.009 13.537 1.561 1.00 0.00 N ATOM 41 CA ASP A 5 19.840 12.308 1.467 1.00 0.00 C ATOM 42 C ASP A 5 20.377 12.127 0.001 1.00 0.00 C ATOM 43 O ASP A 5 19.876 12.725 -0.959 1.00 0.00 O ATOM 44 CB ASP A 5 18.971 11.119 1.972 1.00 0.00 C ATOM 45 CG ASP A 5 19.727 9.850 2.336 1.00 0.00 C ATOM 46 OD1 ASP A 5 20.917 9.818 2.639 1.00 0.00 O ATOM 47 OD2 ASP A 5 18.921 8.756 2.300 1.00 0.00 O ATOM 0 H ASP A 5 18.537 13.761 0.685 1.00 0.00 H new ATOM 0 HA ASP A 5 20.730 12.368 2.093 1.00 0.00 H new ATOM 0 HB2 ASP A 5 18.412 11.449 2.847 1.00 0.00 H new ATOM 0 HB3 ASP A 5 18.241 10.875 1.201 1.00 0.00 H new ATOM 53 N LYS A 6 21.424 11.305 -0.177 1.00 0.00 N ATOM 54 CA LYS A 6 22.214 11.271 -1.438 1.00 0.00 C ATOM 55 C LYS A 6 21.486 10.715 -2.715 1.00 0.00 C ATOM 56 O LYS A 6 21.275 11.468 -3.667 1.00 0.00 O ATOM 57 CB LYS A 6 23.563 10.575 -1.085 1.00 0.00 C ATOM 58 CG LYS A 6 24.695 10.698 -2.132 1.00 0.00 C ATOM 59 CD LYS A 6 25.197 12.145 -2.321 1.00 0.00 C ATOM 60 CE LYS A 6 26.431 12.229 -3.227 1.00 0.00 C ATOM 61 NZ LYS A 6 26.847 13.642 -3.341 1.00 0.00 N ATOM 0 H LYS A 6 21.751 10.650 0.533 1.00 0.00 H new ATOM 0 HA LYS A 6 22.383 12.292 -1.781 1.00 0.00 H new ATOM 0 HB2 LYS A 6 23.923 10.987 -0.142 1.00 0.00 H new ATOM 0 HB3 LYS A 6 23.367 9.516 -0.916 1.00 0.00 H new ATOM 0 HG2 LYS A 6 25.531 10.067 -1.829 1.00 0.00 H new ATOM 0 HG3 LYS A 6 24.339 10.317 -3.089 1.00 0.00 H new ATOM 0 HD2 LYS A 6 24.397 12.750 -2.747 1.00 0.00 H new ATOM 0 HD3 LYS A 6 25.436 12.572 -1.347 1.00 0.00 H new ATOM 0 HE2 LYS A 6 27.243 11.629 -2.815 1.00 0.00 H new ATOM 0 HE3 LYS A 6 26.203 11.823 -4.212 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 27.684 13.709 -3.954 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 26.071 14.200 -3.752 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 27.079 14.013 -2.397 1.00 0.00 H new ATOM 74 N ARG A 7 21.120 9.424 -2.779 1.00 0.00 N ATOM 75 CA ARG A 7 20.545 8.815 -4.021 1.00 0.00 C ATOM 76 C ARG A 7 19.066 9.180 -4.383 1.00 0.00 C ATOM 77 O ARG A 7 18.754 9.260 -5.574 1.00 0.00 O ATOM 78 CB ARG A 7 20.793 7.284 -4.025 1.00 0.00 C ATOM 79 CG ARG A 7 22.275 6.902 -4.237 1.00 0.00 C ATOM 80 CD ARG A 7 22.485 5.395 -4.443 1.00 0.00 C ATOM 81 NE ARG A 7 23.945 5.124 -4.601 1.00 0.00 N ATOM 82 CZ ARG A 7 24.799 4.957 -3.587 1.00 0.00 C ATOM 83 NH1 ARG A 7 24.449 4.943 -2.339 1.00 0.00 N ATOM 84 NH2 ARG A 7 26.040 4.790 -3.861 1.00 0.00 N ATOM 0 H ARG A 7 21.206 8.774 -1.998 1.00 0.00 H new ATOM 0 HA ARG A 7 21.093 9.290 -4.835 1.00 0.00 H new ATOM 0 HB2 ARG A 7 20.450 6.866 -3.079 1.00 0.00 H new ATOM 0 HB3 ARG A 7 20.192 6.828 -4.812 1.00 0.00 H new ATOM 0 HG2 ARG A 7 22.662 7.438 -5.103 1.00 0.00 H new ATOM 0 HG3 ARG A 7 22.855 7.229 -3.374 1.00 0.00 H new ATOM 0 HD2 ARG A 7 22.089 4.840 -3.592 1.00 0.00 H new ATOM 0 HD3 ARG A 7 21.942 5.056 -5.325 1.00 0.00 H new ATOM 0 HE ARG A 7 24.316 5.062 -5.549 1.00 0.00 H new ATOM 0 HH11 ARG A 7 23.469 5.064 -2.083 1.00 0.00 H new ATOM 0 HH12 ARG A 7 25.153 4.811 -1.613 1.00 0.00 H new ATOM 0 HH21 ARG A 7 26.352 4.787 -4.832 1.00 0.00 H new ATOM 0 HH22 ARG A 7 26.716 4.660 -3.108 1.00 0.00 H new ATOM 97 N CYS A 8 18.165 9.426 -3.419 1.00 0.00 N ATOM 98 CA CYS A 8 16.779 9.892 -3.707 1.00 0.00 C ATOM 99 C CYS A 8 16.613 11.217 -4.544 1.00 0.00 C ATOM 100 O CYS A 8 15.831 11.224 -5.500 1.00 0.00 O ATOM 101 CB CYS A 8 16.024 9.901 -2.363 1.00 0.00 C ATOM 102 SG CYS A 8 16.786 11.028 -1.184 1.00 0.00 S ATOM 0 H CYS A 8 18.363 9.312 -2.425 1.00 0.00 H new ATOM 0 HA CYS A 8 16.337 9.188 -4.412 1.00 0.00 H new ATOM 0 HB2 CYS A 8 14.987 10.193 -2.529 1.00 0.00 H new ATOM 0 HB3 CYS A 8 16.008 8.894 -1.947 1.00 0.00 H new ATOM 107 N ALA A 9 17.324 12.308 -4.203 1.00 0.00 N ATOM 108 CA ALA A 9 17.284 13.586 -4.965 1.00 0.00 C ATOM 109 C ALA A 9 18.576 14.431 -4.722 1.00 0.00 C ATOM 110 O ALA A 9 18.644 15.208 -3.766 1.00 0.00 O ATOM 111 CB ALA A 9 16.014 14.358 -4.555 1.00 0.00 C ATOM 0 H ALA A 9 17.944 12.336 -3.394 1.00 0.00 H new ATOM 0 HA ALA A 9 17.250 13.377 -6.034 1.00 0.00 H new ATOM 0 HB1 ALA A 9 15.967 15.299 -5.104 1.00 0.00 H new ATOM 0 HB2 ALA A 9 15.133 13.759 -4.786 1.00 0.00 H new ATOM 0 HB3 ALA A 9 16.042 14.563 -3.485 1.00 0.00 H new ATOM 117 N TRP A 10 19.599 14.282 -5.588 1.00 0.00 N ATOM 118 CA TRP A 10 20.919 14.989 -5.476 1.00 0.00 C ATOM 119 C TRP A 10 21.643 14.969 -4.079 1.00 0.00 C ATOM 120 O TRP A 10 22.414 14.056 -3.773 1.00 0.00 O ATOM 121 CB TRP A 10 20.933 16.331 -6.281 1.00 0.00 C ATOM 122 CG TRP A 10 19.950 17.463 -5.918 1.00 0.00 C ATOM 123 CD1 TRP A 10 18.650 17.597 -6.450 1.00 0.00 C ATOM 124 CD2 TRP A 10 20.140 18.595 -5.138 1.00 0.00 C ATOM 125 NE1 TRP A 10 18.022 18.778 -6.018 1.00 0.00 N ATOM 126 CE2 TRP A 10 18.962 19.382 -5.213 1.00 0.00 C ATOM 127 CE3 TRP A 10 21.242 19.040 -4.360 1.00 0.00 C ATOM 128 CZ2 TRP A 10 18.878 20.610 -4.525 1.00 0.00 C ATOM 129 CZ3 TRP A 10 21.120 20.238 -3.657 1.00 0.00 C ATOM 130 CH2 TRP A 10 19.962 21.018 -3.747 1.00 0.00 C ATOM 0 H TRP A 10 19.545 13.664 -6.398 1.00 0.00 H new ATOM 0 HA TRP A 10 21.628 14.342 -5.993 1.00 0.00 H new ATOM 0 HB2 TRP A 10 21.940 16.741 -6.208 1.00 0.00 H new ATOM 0 HB3 TRP A 10 20.766 16.081 -7.329 1.00 0.00 H new ATOM 0 HD1 TRP A 10 18.191 16.877 -7.111 1.00 0.00 H new ATOM 0 HE1 TRP A 10 17.086 19.111 -6.248 1.00 0.00 H new ATOM 0 HE3 TRP A 10 22.154 18.463 -4.314 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 17.992 21.223 -4.599 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 21.935 20.570 -3.031 1.00 0.00 H new ATOM 0 HH2 TRP A 10 19.906 21.951 -3.206 1.00 0.00 H new ATOM 141 N ARG A 11 21.386 15.988 -3.256 1.00 0.00 N ATOM 142 CA ARG A 11 21.587 15.969 -1.784 1.00 0.00 C ATOM 143 C ARG A 11 20.686 17.117 -1.180 1.00 0.00 C ATOM 144 O ARG A 11 21.194 18.151 -0.734 1.00 0.00 O ATOM 145 CB ARG A 11 23.108 16.128 -1.473 1.00 0.00 C ATOM 146 CG ARG A 11 23.471 15.904 0.010 1.00 0.00 C ATOM 147 CD ARG A 11 24.909 16.341 0.337 1.00 0.00 C ATOM 148 NE ARG A 11 25.187 16.193 1.790 1.00 0.00 N ATOM 149 CZ ARG A 11 24.912 17.086 2.732 1.00 0.00 C ATOM 150 NH1 ARG A 11 24.324 18.223 2.522 1.00 0.00 N ATOM 151 NH2 ARG A 11 25.270 16.802 3.929 1.00 0.00 N ATOM 0 H ARG A 11 21.022 16.879 -3.593 1.00 0.00 H new ATOM 0 HA ARG A 11 21.286 15.027 -1.326 1.00 0.00 H new ATOM 0 HB2 ARG A 11 23.669 15.422 -2.085 1.00 0.00 H new ATOM 0 HB3 ARG A 11 23.426 17.128 -1.767 1.00 0.00 H new ATOM 0 HG2 ARG A 11 22.774 16.458 0.639 1.00 0.00 H new ATOM 0 HG3 ARG A 11 23.351 14.849 0.255 1.00 0.00 H new ATOM 0 HD2 ARG A 11 25.616 15.741 -0.236 1.00 0.00 H new ATOM 0 HD3 ARG A 11 25.056 17.379 0.038 1.00 0.00 H new ATOM 0 HE ARG A 11 25.630 15.325 2.090 1.00 0.00 H new ATOM 0 HH11 ARG A 11 24.038 18.483 1.578 1.00 0.00 H new ATOM 0 HH12 ARG A 11 24.147 18.857 3.301 1.00 0.00 H new ATOM 0 HH21 ARG A 11 25.745 15.920 4.124 1.00 0.00 H new ATOM 0 HH22 ARG A 11 25.080 17.457 4.687 1.00 0.00 H new ATOM 164 N CYS A 12 19.347 16.992 -1.223 1.00 0.00 N ATOM 165 CA CYS A 12 18.434 18.171 -1.156 1.00 0.00 C ATOM 166 C CYS A 12 17.862 18.489 0.268 1.00 0.00 C ATOM 167 O CYS A 12 16.705 18.252 0.609 1.00 0.00 O ATOM 168 CB CYS A 12 17.357 17.908 -2.231 1.00 0.00 C ATOM 169 SG CYS A 12 16.407 19.410 -2.534 1.00 0.00 S ATOM 0 H CYS A 12 18.866 16.096 -1.303 1.00 0.00 H new ATOM 0 HA CYS A 12 18.982 19.091 -1.360 1.00 0.00 H new ATOM 0 HB2 CYS A 12 17.828 17.573 -3.155 1.00 0.00 H new ATOM 0 HB3 CYS A 12 16.693 17.108 -1.904 1.00 0.00 H new