USER MOD reduce.3.24.130724 H: found=0, std=0, add=84, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 83 hydrogens (2 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 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 43:sc= 0.126 USER MOD Single : A 6 LYS NZ :NH3+ 175:sc= 0.0015 (180deg=0.000667) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 10.507 14.342 -3.730 1.00 0.00 N ATOM 2 CA GLY A 1 10.839 15.706 -4.213 1.00 0.00 C ATOM 3 C GLY A 1 12.158 16.239 -3.654 1.00 0.00 C ATOM 4 O GLY A 1 13.223 15.918 -4.184 1.00 0.00 O ATOM 0 H1 GLY A 1 9.603 14.038 -4.144 1.00 0.00 H new ATOM 0 H2 GLY A 1 11.258 13.681 -4.014 1.00 0.00 H new ATOM 0 H3 GLY A 1 10.427 14.351 -2.693 1.00 0.00 H new ATOM 0 HA2 GLY A 1 10.891 15.696 -5.302 1.00 0.00 H new ATOM 0 HA3 GLY A 1 10.034 16.388 -3.938 1.00 0.00 H new ATOM 9 N CYS A 2 12.085 17.036 -2.586 1.00 0.00 N ATOM 10 CA CYS A 2 13.290 17.498 -1.854 1.00 0.00 C ATOM 11 C CYS A 2 13.559 16.640 -0.574 1.00 0.00 C ATOM 12 O CYS A 2 13.277 17.043 0.561 1.00 0.00 O ATOM 13 CB CYS A 2 13.111 19.005 -1.587 1.00 0.00 C ATOM 14 SG CYS A 2 14.647 19.681 -0.925 1.00 0.00 S ATOM 0 H CYS A 2 11.206 17.381 -2.200 1.00 0.00 H new ATOM 0 HA CYS A 2 14.193 17.357 -2.449 1.00 0.00 H new ATOM 0 HB2 CYS A 2 12.842 19.520 -2.509 1.00 0.00 H new ATOM 0 HB3 CYS A 2 12.296 19.167 -0.882 1.00 0.00 H new ATOM 19 N CYS A 3 14.128 15.443 -0.764 1.00 0.00 N ATOM 20 CA CYS A 3 14.645 14.600 0.343 1.00 0.00 C ATOM 21 C CYS A 3 16.130 14.964 0.689 1.00 0.00 C ATOM 22 O CYS A 3 16.985 15.022 -0.203 1.00 0.00 O ATOM 23 CB CYS A 3 14.489 13.139 -0.135 1.00 0.00 C ATOM 24 SG CYS A 3 15.623 12.820 -1.503 1.00 0.00 S ATOM 0 H CYS A 3 14.247 15.024 -1.686 1.00 0.00 H new ATOM 0 HA CYS A 3 14.093 14.761 1.269 1.00 0.00 H new ATOM 0 HB2 CYS A 3 14.694 12.454 0.687 1.00 0.00 H new ATOM 0 HB3 CYS A 3 13.462 12.958 -0.452 1.00 0.00 H new ATOM 29 N SER A 4 16.462 15.185 1.972 1.00 0.00 N ATOM 30 CA SER A 4 17.873 15.457 2.393 1.00 0.00 C ATOM 31 C SER A 4 18.751 14.161 2.514 1.00 0.00 C ATOM 32 O SER A 4 19.019 13.614 3.590 1.00 0.00 O ATOM 33 CB SER A 4 17.855 16.381 3.630 1.00 0.00 C ATOM 34 OG SER A 4 17.362 15.752 4.814 1.00 0.00 O ATOM 0 H SER A 4 15.790 15.184 2.739 1.00 0.00 H new ATOM 0 HA SER A 4 18.395 15.997 1.603 1.00 0.00 H new ATOM 0 HB2 SER A 4 18.866 16.742 3.816 1.00 0.00 H new ATOM 0 HB3 SER A 4 17.240 17.254 3.411 1.00 0.00 H new ATOM 0 HG SER A 4 17.743 14.852 4.889 1.00 0.00 H new ATOM 40 N ASP A 5 19.140 13.652 1.338 1.00 0.00 N ATOM 41 CA ASP A 5 19.692 12.286 1.146 1.00 0.00 C ATOM 42 C ASP A 5 20.426 12.237 -0.235 1.00 0.00 C ATOM 43 O ASP A 5 19.922 12.744 -1.244 1.00 0.00 O ATOM 44 CB ASP A 5 18.517 11.264 1.233 1.00 0.00 C ATOM 45 CG ASP A 5 18.823 9.805 0.902 1.00 0.00 C ATOM 46 OD1 ASP A 5 18.200 9.149 0.071 1.00 0.00 O ATOM 47 OD2 ASP A 5 19.862 9.316 1.627 1.00 0.00 O ATOM 0 H ASP A 5 19.082 14.182 0.469 1.00 0.00 H new ATOM 0 HA ASP A 5 20.417 12.028 1.918 1.00 0.00 H new ATOM 0 HB2 ASP A 5 18.113 11.301 2.245 1.00 0.00 H new ATOM 0 HB3 ASP A 5 17.727 11.602 0.562 1.00 0.00 H new ATOM 53 N LYS A 6 21.577 11.551 -0.296 1.00 0.00 N ATOM 54 CA LYS A 6 22.319 11.339 -1.575 1.00 0.00 C ATOM 55 C LYS A 6 21.572 10.540 -2.710 1.00 0.00 C ATOM 56 O LYS A 6 21.594 10.946 -3.873 1.00 0.00 O ATOM 57 CB LYS A 6 23.701 10.740 -1.182 1.00 0.00 C ATOM 58 CG LYS A 6 24.742 10.572 -2.319 1.00 0.00 C ATOM 59 CD LYS A 6 25.053 11.831 -3.160 1.00 0.00 C ATOM 60 CE LYS A 6 25.693 12.977 -2.363 1.00 0.00 C ATOM 61 NZ LYS A 6 25.716 14.194 -3.195 1.00 0.00 N ATOM 0 H LYS A 6 22.024 11.129 0.518 1.00 0.00 H new ATOM 0 HA LYS A 6 22.425 12.302 -2.074 1.00 0.00 H new ATOM 0 HB2 LYS A 6 24.139 11.375 -0.412 1.00 0.00 H new ATOM 0 HB3 LYS A 6 23.531 9.763 -0.731 1.00 0.00 H new ATOM 0 HG2 LYS A 6 25.674 10.217 -1.879 1.00 0.00 H new ATOM 0 HG3 LYS A 6 24.389 9.791 -2.992 1.00 0.00 H new ATOM 0 HD2 LYS A 6 25.720 11.554 -3.976 1.00 0.00 H new ATOM 0 HD3 LYS A 6 24.128 12.190 -3.612 1.00 0.00 H new ATOM 0 HE2 LYS A 6 25.129 13.158 -1.448 1.00 0.00 H new ATOM 0 HE3 LYS A 6 26.706 12.707 -2.065 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 26.070 14.993 -2.632 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 26.340 14.043 -4.013 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 24.754 14.405 -3.528 1.00 0.00 H new ATOM 74 N ARG A 7 20.940 9.402 -2.382 1.00 0.00 N ATOM 75 CA ARG A 7 20.358 8.468 -3.392 1.00 0.00 C ATOM 76 C ARG A 7 19.015 8.893 -4.080 1.00 0.00 C ATOM 77 O ARG A 7 18.900 8.751 -5.300 1.00 0.00 O ATOM 78 CB ARG A 7 20.307 7.068 -2.720 1.00 0.00 C ATOM 79 CG ARG A 7 21.676 6.346 -2.720 1.00 0.00 C ATOM 80 CD ARG A 7 21.732 5.044 -1.898 1.00 0.00 C ATOM 81 NE ARG A 7 22.179 5.223 -0.484 1.00 0.00 N ATOM 82 CZ ARG A 7 23.428 5.476 -0.089 1.00 0.00 C ATOM 83 NH1 ARG A 7 24.423 5.705 -0.889 1.00 0.00 N ATOM 84 NH2 ARG A 7 23.677 5.464 1.167 1.00 0.00 N ATOM 0 H ARG A 7 20.812 9.094 -1.418 1.00 0.00 H new ATOM 0 HA ARG A 7 21.010 8.474 -4.266 1.00 0.00 H new ATOM 0 HB2 ARG A 7 19.960 7.177 -1.692 1.00 0.00 H new ATOM 0 HB3 ARG A 7 19.576 6.448 -3.239 1.00 0.00 H new ATOM 0 HG2 ARG A 7 21.948 6.118 -3.751 1.00 0.00 H new ATOM 0 HG3 ARG A 7 22.430 7.032 -2.335 1.00 0.00 H new ATOM 0 HD2 ARG A 7 20.743 4.586 -1.898 1.00 0.00 H new ATOM 0 HD3 ARG A 7 22.406 4.345 -2.393 1.00 0.00 H new ATOM 0 HE ARG A 7 21.468 5.145 0.243 1.00 0.00 H new ATOM 0 HH11 ARG A 7 24.277 5.699 -1.899 1.00 0.00 H new ATOM 0 HH12 ARG A 7 25.351 5.891 -0.509 1.00 0.00 H new ATOM 0 HH21 ARG A 7 22.931 5.265 1.833 1.00 0.00 H new ATOM 0 HH22 ARG A 7 24.622 5.653 1.501 1.00 0.00 H new ATOM 97 N CYS A 8 18.011 9.413 -3.352 1.00 0.00 N ATOM 98 CA CYS A 8 16.747 9.914 -3.966 1.00 0.00 C ATOM 99 C CYS A 8 16.888 11.220 -4.831 1.00 0.00 C ATOM 100 O CYS A 8 16.693 11.165 -6.051 1.00 0.00 O ATOM 101 CB CYS A 8 15.683 9.980 -2.847 1.00 0.00 C ATOM 102 SG CYS A 8 16.289 10.940 -1.447 1.00 0.00 S ATOM 0 H CYS A 8 18.041 9.502 -2.336 1.00 0.00 H new ATOM 0 HA CYS A 8 16.422 9.211 -4.733 1.00 0.00 H new ATOM 0 HB2 CYS A 8 14.769 10.430 -3.234 1.00 0.00 H new ATOM 0 HB3 CYS A 8 15.429 8.972 -2.520 1.00 0.00 H new ATOM 107 N ALA A 9 17.236 12.371 -4.236 1.00 0.00 N ATOM 108 CA ALA A 9 17.307 13.675 -4.950 1.00 0.00 C ATOM 109 C ALA A 9 18.637 14.437 -4.654 1.00 0.00 C ATOM 110 O ALA A 9 18.706 15.221 -3.704 1.00 0.00 O ATOM 111 CB ALA A 9 16.043 14.467 -4.561 1.00 0.00 C ATOM 0 H ALA A 9 17.478 12.434 -3.247 1.00 0.00 H new ATOM 0 HA ALA A 9 17.325 13.528 -6.030 1.00 0.00 H new ATOM 0 HB1 ALA A 9 16.051 15.435 -5.063 1.00 0.00 H new ATOM 0 HB2 ALA A 9 15.157 13.909 -4.863 1.00 0.00 H new ATOM 0 HB3 ALA A 9 16.026 14.618 -3.482 1.00 0.00 H new ATOM 117 N TRP A 10 19.665 14.228 -5.503 1.00 0.00 N ATOM 118 CA TRP A 10 20.969 14.963 -5.474 1.00 0.00 C ATOM 119 C TRP A 10 21.695 15.036 -4.084 1.00 0.00 C ATOM 120 O TRP A 10 22.394 14.101 -3.690 1.00 0.00 O ATOM 121 CB TRP A 10 20.929 16.238 -6.382 1.00 0.00 C ATOM 122 CG TRP A 10 20.015 17.411 -5.978 1.00 0.00 C ATOM 123 CD1 TRP A 10 18.616 17.460 -6.166 1.00 0.00 C ATOM 124 CD2 TRP A 10 20.337 18.587 -5.316 1.00 0.00 C ATOM 125 NE1 TRP A 10 18.051 18.614 -5.599 1.00 0.00 N ATOM 126 CE2 TRP A 10 19.134 19.296 -5.077 1.00 0.00 C ATOM 127 CE3 TRP A 10 21.574 19.094 -4.835 1.00 0.00 C ATOM 128 CZ2 TRP A 10 19.151 20.500 -4.340 1.00 0.00 C ATOM 129 CZ3 TRP A 10 21.567 20.290 -4.114 1.00 0.00 C ATOM 130 CH2 TRP A 10 20.374 20.980 -3.866 1.00 0.00 C ATOM 0 H TRP A 10 19.621 13.532 -6.247 1.00 0.00 H new ATOM 0 HA TRP A 10 21.711 14.331 -5.963 1.00 0.00 H new ATOM 0 HB2 TRP A 10 21.946 16.623 -6.455 1.00 0.00 H new ATOM 0 HB3 TRP A 10 20.636 15.921 -7.383 1.00 0.00 H new ATOM 0 HD1 TRP A 10 18.049 16.701 -6.684 1.00 0.00 H new ATOM 0 HE1 TRP A 10 17.068 18.886 -5.577 1.00 0.00 H new ATOM 0 HE3 TRP A 10 22.498 18.567 -5.023 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 18.236 21.040 -4.146 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 22.498 20.690 -3.741 1.00 0.00 H new ATOM 0 HH2 TRP A 10 20.400 21.899 -3.299 1.00 0.00 H new ATOM 141 N ARG A 11 21.485 16.117 -3.330 1.00 0.00 N ATOM 142 CA ARG A 11 21.424 16.070 -1.847 1.00 0.00 C ATOM 143 C ARG A 11 20.537 17.273 -1.373 1.00 0.00 C ATOM 144 O ARG A 11 21.057 18.329 -0.998 1.00 0.00 O ATOM 145 CB ARG A 11 22.860 16.090 -1.259 1.00 0.00 C ATOM 146 CG ARG A 11 22.938 15.786 0.253 1.00 0.00 C ATOM 147 CD ARG A 11 24.332 16.148 0.770 1.00 0.00 C ATOM 148 NE ARG A 11 24.492 15.752 2.187 1.00 0.00 N ATOM 149 CZ ARG A 11 25.536 16.072 2.947 1.00 0.00 C ATOM 150 NH1 ARG A 11 26.581 16.724 2.538 1.00 0.00 N ATOM 151 NH2 ARG A 11 25.503 15.723 4.175 1.00 0.00 N ATOM 0 H ARG A 11 21.352 17.051 -3.717 1.00 0.00 H new ATOM 0 HA ARG A 11 20.969 15.148 -1.486 1.00 0.00 H new ATOM 0 HB2 ARG A 11 23.468 15.361 -1.795 1.00 0.00 H new ATOM 0 HB3 ARG A 11 23.300 17.070 -1.443 1.00 0.00 H new ATOM 0 HG2 ARG A 11 22.179 16.355 0.790 1.00 0.00 H new ATOM 0 HG3 ARG A 11 22.733 14.731 0.435 1.00 0.00 H new ATOM 0 HD2 ARG A 11 25.089 15.652 0.163 1.00 0.00 H new ATOM 0 HD3 ARG A 11 24.494 17.221 0.668 1.00 0.00 H new ATOM 0 HE ARG A 11 23.750 15.195 2.611 1.00 0.00 H new ATOM 0 HH11 ARG A 11 26.643 17.031 1.567 1.00 0.00 H new ATOM 0 HH12 ARG A 11 27.340 16.929 3.187 1.00 0.00 H new ATOM 0 HH21 ARG A 11 24.696 15.218 4.540 1.00 0.00 H new ATOM 0 HH22 ARG A 11 26.284 15.950 4.791 1.00 0.00 H new ATOM 164 N CYS A 12 19.199 17.150 -1.413 1.00 0.00 N ATOM 165 CA CYS A 12 18.292 18.319 -1.235 1.00 0.00 C ATOM 166 C CYS A 12 17.977 18.660 0.259 1.00 0.00 C ATOM 167 O CYS A 12 16.965 18.281 0.847 1.00 0.00 O ATOM 168 CB CYS A 12 17.044 18.029 -2.095 1.00 0.00 C ATOM 169 SG CYS A 12 16.096 19.551 -2.303 1.00 0.00 S ATOM 0 H CYS A 12 18.716 16.265 -1.565 1.00 0.00 H new ATOM 0 HA CYS A 12 18.779 19.234 -1.572 1.00 0.00 H new ATOM 0 HB2 CYS A 12 17.341 17.637 -3.067 1.00 0.00 H new ATOM 0 HB3 CYS A 12 16.429 17.266 -1.618 1.00 0.00 H new HETATM 174 N NH2 A 13 18.834 19.386 0.944 1.00 0.00 N TER 177 NH2 A 13