USER MOD reduce.3.24.130724 H: found=0, std=0, add=99, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 97 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 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.052 8.863 -3.231 1.00 0.00 N ATOM 2 CA GLY A 1 0.250 7.997 -2.035 1.00 0.00 C ATOM 3 C GLY A 1 -0.557 6.709 -2.196 1.00 0.00 C ATOM 4 O GLY A 1 -1.767 6.731 -2.305 1.00 0.00 O ATOM 0 H1 GLY A 1 0.602 9.739 -3.120 1.00 0.00 H new ATOM 0 H2 GLY A 1 0.373 8.358 -4.082 1.00 0.00 H new ATOM 0 H3 GLY A 1 -0.957 9.097 -3.327 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.308 7.763 -1.914 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -0.064 8.525 -1.135 1.00 0.00 H new ATOM 8 N CYS A 2 0.105 5.586 -2.210 1.00 0.00 N ATOM 9 CA CYS A 2 -0.621 4.294 -2.362 1.00 0.00 C ATOM 10 C CYS A 2 -0.905 3.698 -0.980 1.00 0.00 C ATOM 11 O CYS A 2 -1.114 2.511 -0.835 1.00 0.00 O ATOM 12 CB CYS A 2 0.339 3.397 -3.146 1.00 0.00 C ATOM 13 SG CYS A 2 -0.566 2.245 -4.225 1.00 0.00 S ATOM 0 H CYS A 2 1.118 5.507 -2.123 1.00 0.00 H new ATOM 0 HA CYS A 2 -1.579 4.406 -2.869 1.00 0.00 H new ATOM 0 HB2 CYS A 2 1.007 4.014 -3.748 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.963 2.834 -2.452 1.00 0.00 H new ATOM 18 N CYS A 3 -0.901 4.515 0.038 1.00 0.00 N ATOM 19 CA CYS A 3 -1.162 3.996 1.411 1.00 0.00 C ATOM 20 C CYS A 3 -2.660 4.039 1.719 1.00 0.00 C ATOM 21 O CYS A 3 -3.098 4.710 2.633 1.00 0.00 O ATOM 22 CB CYS A 3 -0.392 4.937 2.340 1.00 0.00 C ATOM 23 SG CYS A 3 0.975 4.039 3.116 1.00 0.00 S ATOM 0 H CYS A 3 -0.728 5.519 -0.021 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.847 2.959 1.529 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.008 5.787 1.776 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.059 5.336 3.104 1.00 0.00 H new ATOM 28 N SER A 4 -3.452 3.325 0.965 1.00 0.00 N ATOM 29 CA SER A 4 -4.922 3.322 1.216 1.00 0.00 C ATOM 30 C SER A 4 -5.424 1.885 1.392 1.00 0.00 C ATOM 31 O SER A 4 -6.025 1.545 2.391 1.00 0.00 O ATOM 32 CB SER A 4 -5.537 3.958 -0.030 1.00 0.00 C ATOM 33 OG SER A 4 -6.684 4.709 0.343 1.00 0.00 O ATOM 0 H SER A 4 -3.144 2.743 0.186 1.00 0.00 H new ATOM 0 HA SER A 4 -5.189 3.864 2.123 1.00 0.00 H new ATOM 0 HB2 SER A 4 -4.809 4.604 -0.520 1.00 0.00 H new ATOM 0 HB3 SER A 4 -5.812 3.186 -0.749 1.00 0.00 H new ATOM 0 HG SER A 4 -7.080 5.120 -0.454 1.00 0.00 H new ATOM 39 N ASP A 5 -5.175 1.037 0.431 1.00 0.00 N ATOM 40 CA ASP A 5 -5.632 -0.382 0.549 1.00 0.00 C ATOM 41 C ASP A 5 -4.434 -1.331 0.577 1.00 0.00 C ATOM 42 O ASP A 5 -3.310 -0.928 0.352 1.00 0.00 O ATOM 43 CB ASP A 5 -6.509 -0.662 -0.684 1.00 0.00 C ATOM 44 CG ASP A 5 -6.085 0.213 -1.867 1.00 0.00 C ATOM 45 OD1 ASP A 5 -6.243 1.418 -1.776 1.00 0.00 O ATOM 46 OD2 ASP A 5 -5.615 -0.341 -2.848 1.00 0.00 O ATOM 0 H ASP A 5 -4.676 1.262 -0.430 1.00 0.00 H new ATOM 0 HA ASP A 5 -6.189 -0.539 1.473 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -6.432 -1.714 -0.959 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -7.555 -0.472 -0.442 1.00 0.00 H new ATOM 51 N PRO A 6 -4.726 -2.572 0.852 1.00 0.00 N ATOM 52 CA PRO A 6 -3.674 -3.619 0.915 1.00 0.00 C ATOM 53 C PRO A 6 -3.055 -3.840 -0.468 1.00 0.00 C ATOM 54 O PRO A 6 -1.964 -4.357 -0.594 1.00 0.00 O ATOM 55 CB PRO A 6 -4.434 -4.857 1.394 1.00 0.00 C ATOM 56 CG PRO A 6 -5.851 -4.602 0.997 1.00 0.00 C ATOM 57 CD PRO A 6 -6.059 -3.121 1.127 1.00 0.00 C ATOM 0 HA PRO A 6 -2.843 -3.361 1.571 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -4.048 -5.764 0.929 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -4.341 -4.987 2.472 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -6.035 -4.933 -0.025 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -6.540 -5.150 1.639 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -6.800 -2.754 0.417 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -6.409 -2.849 2.123 1.00 0.00 H new ATOM 65 N ARG A 7 -3.739 -3.440 -1.504 1.00 0.00 N ATOM 66 CA ARG A 7 -3.182 -3.612 -2.877 1.00 0.00 C ATOM 67 C ARG A 7 -2.474 -2.324 -3.311 1.00 0.00 C ATOM 68 O ARG A 7 -2.068 -2.178 -4.446 1.00 0.00 O ATOM 69 CB ARG A 7 -4.396 -3.882 -3.767 1.00 0.00 C ATOM 70 CG ARG A 7 -5.283 -4.945 -3.115 1.00 0.00 C ATOM 71 CD ARG A 7 -6.239 -5.534 -4.160 1.00 0.00 C ATOM 72 NE ARG A 7 -7.575 -4.963 -3.827 1.00 0.00 N ATOM 73 CZ ARG A 7 -7.902 -3.763 -4.229 1.00 0.00 C ATOM 74 NH1 ARG A 7 -7.073 -3.058 -4.951 1.00 0.00 N ATOM 75 NH2 ARG A 7 -9.069 -3.269 -3.915 1.00 0.00 N ATOM 0 H ARG A 7 -4.659 -3.002 -1.460 1.00 0.00 H new ATOM 0 HA ARG A 7 -2.452 -4.419 -2.934 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -4.962 -2.963 -3.916 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -4.071 -4.219 -4.751 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -4.666 -5.735 -2.687 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -5.851 -4.505 -2.295 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -5.935 -5.262 -5.171 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -6.252 -6.623 -4.113 1.00 0.00 H new ATOM 0 HE ARG A 7 -8.239 -5.513 -3.281 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -6.163 -3.443 -5.205 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -7.335 -2.122 -5.261 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -9.722 -3.819 -3.358 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -9.327 -2.333 -4.227 1.00 0.00 H new ATOM 89 N CYS A 8 -2.334 -1.390 -2.408 1.00 0.00 N ATOM 90 CA CYS A 8 -1.664 -0.103 -2.752 1.00 0.00 C ATOM 91 C CYS A 8 -0.478 0.139 -1.813 1.00 0.00 C ATOM 92 O CYS A 8 0.489 0.782 -2.167 1.00 0.00 O ATOM 93 CB CYS A 8 -2.742 0.959 -2.525 1.00 0.00 C ATOM 94 SG CYS A 8 -2.504 2.350 -3.660 1.00 0.00 S ATOM 0 H CYS A 8 -2.656 -1.464 -1.443 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.274 -0.092 -3.770 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.729 0.523 -2.676 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.703 1.311 -1.494 1.00 0.00 H new ATOM 99 N ARG A 9 -0.552 -0.369 -0.615 1.00 0.00 N ATOM 100 CA ARG A 9 0.562 -0.166 0.354 1.00 0.00 C ATOM 101 C ARG A 9 1.780 -1.000 -0.042 1.00 0.00 C ATOM 102 O ARG A 9 2.163 -1.929 0.642 1.00 0.00 O ATOM 103 CB ARG A 9 0.003 -0.621 1.699 1.00 0.00 C ATOM 104 CG ARG A 9 -0.658 0.570 2.392 1.00 0.00 C ATOM 105 CD ARG A 9 -1.314 0.110 3.696 1.00 0.00 C ATOM 106 NE ARG A 9 -2.729 -0.181 3.335 1.00 0.00 N ATOM 107 CZ ARG A 9 -3.603 -0.445 4.270 1.00 0.00 C ATOM 108 NH1 ARG A 9 -3.243 -0.438 5.526 1.00 0.00 N ATOM 109 NH2 ARG A 9 -4.840 -0.710 3.949 1.00 0.00 N ATOM 0 H ARG A 9 -1.337 -0.917 -0.264 1.00 0.00 H new ATOM 0 HA ARG A 9 0.897 0.871 0.383 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -0.722 -1.422 1.554 1.00 0.00 H new ATOM 0 HB3 ARG A 9 0.802 -1.023 2.322 1.00 0.00 H new ATOM 0 HG2 ARG A 9 0.085 1.340 2.599 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -1.405 1.016 1.736 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -0.819 -0.775 4.096 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -1.253 0.883 4.462 1.00 0.00 H new ATOM 0 HE ARG A 9 -3.017 -0.174 2.356 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -2.278 -0.226 5.779 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -3.927 -0.644 6.254 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -5.124 -0.711 2.969 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -5.523 -0.916 4.678 1.00 0.00 H new ATOM 123 N TRP A 10 2.395 -0.664 -1.138 1.00 0.00 N ATOM 124 CA TRP A 10 3.600 -1.421 -1.587 1.00 0.00 C ATOM 125 C TRP A 10 4.861 -0.806 -0.974 1.00 0.00 C ATOM 126 O TRP A 10 5.454 -1.356 -0.068 1.00 0.00 O ATOM 127 CB TRP A 10 3.620 -1.279 -3.109 1.00 0.00 C ATOM 128 CG TRP A 10 2.868 -2.413 -3.729 1.00 0.00 C ATOM 129 CD1 TRP A 10 1.535 -2.431 -3.957 1.00 0.00 C ATOM 130 CD2 TRP A 10 3.383 -3.692 -4.203 1.00 0.00 C ATOM 131 NE1 TRP A 10 1.199 -3.640 -4.540 1.00 0.00 N ATOM 132 CE2 TRP A 10 2.304 -4.451 -4.712 1.00 0.00 C ATOM 133 CE3 TRP A 10 4.670 -4.259 -4.239 1.00 0.00 C ATOM 134 CZ2 TRP A 10 2.494 -5.729 -5.240 1.00 0.00 C ATOM 135 CZ3 TRP A 10 4.864 -5.546 -4.770 1.00 0.00 C ATOM 136 CH2 TRP A 10 3.779 -6.279 -5.269 1.00 0.00 C ATOM 0 H TRP A 10 2.116 0.105 -1.747 1.00 0.00 H new ATOM 0 HA TRP A 10 3.570 -2.466 -1.280 1.00 0.00 H new ATOM 0 HB2 TRP A 10 3.172 -0.329 -3.402 1.00 0.00 H new ATOM 0 HB3 TRP A 10 4.648 -1.271 -3.470 1.00 0.00 H new ATOM 0 HD1 TRP A 10 0.846 -1.633 -3.723 1.00 0.00 H new ATOM 0 HE1 TRP A 10 0.251 -3.901 -4.810 1.00 0.00 H new ATOM 0 HE3 TRP A 10 5.513 -3.703 -3.857 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 1.654 -6.289 -5.624 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 5.856 -5.973 -4.794 1.00 0.00 H new ATOM 0 HH2 TRP A 10 3.935 -7.267 -5.675 1.00 0.00 H new ATOM 147 N ARG A 11 5.269 0.334 -1.460 1.00 0.00 N ATOM 148 CA ARG A 11 6.489 0.987 -0.904 1.00 0.00 C ATOM 149 C ARG A 11 6.105 1.918 0.248 1.00 0.00 C ATOM 150 O ARG A 11 6.791 2.878 0.541 1.00 0.00 O ATOM 151 CB ARG A 11 7.076 1.786 -2.067 1.00 0.00 C ATOM 152 CG ARG A 11 7.758 0.830 -3.047 1.00 0.00 C ATOM 153 CD ARG A 11 7.374 1.204 -4.480 1.00 0.00 C ATOM 154 NE ARG A 11 6.027 0.603 -4.687 1.00 0.00 N ATOM 155 CZ ARG A 11 5.590 0.366 -5.895 1.00 0.00 C ATOM 156 NH1 ARG A 11 6.330 0.655 -6.932 1.00 0.00 N ATOM 157 NH2 ARG A 11 4.409 -0.161 -6.066 1.00 0.00 N ATOM 0 H ARG A 11 4.811 0.842 -2.217 1.00 0.00 H new ATOM 0 HA ARG A 11 7.202 0.265 -0.507 1.00 0.00 H new ATOM 0 HB2 ARG A 11 6.288 2.343 -2.574 1.00 0.00 H new ATOM 0 HB3 ARG A 11 7.794 2.516 -1.695 1.00 0.00 H new ATOM 0 HG2 ARG A 11 8.840 0.879 -2.925 1.00 0.00 H new ATOM 0 HG3 ARG A 11 7.460 -0.197 -2.836 1.00 0.00 H new ATOM 0 HD2 ARG A 11 7.348 2.286 -4.612 1.00 0.00 H new ATOM 0 HD3 ARG A 11 8.095 0.812 -5.197 1.00 0.00 H new ATOM 0 HE ARG A 11 5.443 0.376 -3.882 1.00 0.00 H new ATOM 0 HH11 ARG A 11 7.254 1.068 -6.800 1.00 0.00 H new ATOM 0 HH12 ARG A 11 5.984 0.468 -7.873 1.00 0.00 H new ATOM 0 HH21 ARG A 11 3.829 -0.387 -5.258 1.00 0.00 H new ATOM 0 HH22 ARG A 11 4.065 -0.347 -7.008 1.00 0.00 H new ATOM 171 N CYS A 12 5.012 1.641 0.906 1.00 0.00 N ATOM 172 CA CYS A 12 4.585 2.510 2.039 1.00 0.00 C ATOM 173 C CYS A 12 5.491 2.276 3.252 1.00 0.00 C ATOM 174 O CYS A 12 5.375 2.941 4.262 1.00 0.00 O ATOM 175 CB CYS A 12 3.150 2.080 2.348 1.00 0.00 C ATOM 176 SG CYS A 12 1.992 3.234 1.567 1.00 0.00 S ATOM 0 H CYS A 12 4.397 0.852 0.708 1.00 0.00 H new ATOM 0 HA CYS A 12 4.648 3.571 1.795 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.975 1.069 1.981 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.989 2.060 3.426 1.00 0.00 H new ATOM 181 N ARG A 13 6.392 1.336 3.159 1.00 0.00 N ATOM 182 CA ARG A 13 7.304 1.061 4.307 1.00 0.00 C ATOM 183 C ARG A 13 8.380 0.051 3.897 1.00 0.00 C ATOM 184 O ARG A 13 9.353 0.392 3.255 1.00 0.00 O ATOM 185 CB ARG A 13 6.406 0.474 5.395 1.00 0.00 C ATOM 186 CG ARG A 13 7.196 0.348 6.699 1.00 0.00 C ATOM 187 CD ARG A 13 6.226 0.303 7.882 1.00 0.00 C ATOM 188 NE ARG A 13 6.209 1.693 8.417 1.00 0.00 N ATOM 189 CZ ARG A 13 7.255 2.173 9.035 1.00 0.00 C ATOM 190 NH1 ARG A 13 8.323 1.435 9.186 1.00 0.00 N ATOM 191 NH2 ARG A 13 7.235 3.391 9.502 1.00 0.00 N ATOM 0 H ARG A 13 6.536 0.747 2.339 1.00 0.00 H new ATOM 0 HA ARG A 13 7.822 1.958 4.646 1.00 0.00 H new ATOM 0 HB2 ARG A 13 5.535 1.112 5.546 1.00 0.00 H new ATOM 0 HB3 ARG A 13 6.035 -0.504 5.087 1.00 0.00 H new ATOM 0 HG2 ARG A 13 7.806 -0.555 6.681 1.00 0.00 H new ATOM 0 HG3 ARG A 13 7.878 1.191 6.806 1.00 0.00 H new ATOM 0 HD2 ARG A 13 5.231 -0.011 7.565 1.00 0.00 H new ATOM 0 HD3 ARG A 13 6.559 -0.408 8.639 1.00 0.00 H new ATOM 0 HE ARG A 13 5.378 2.272 8.300 1.00 0.00 H new ATOM 0 HH11 ARG A 13 8.341 0.483 8.821 1.00 0.00 H new ATOM 0 HH12 ARG A 13 9.139 1.811 9.669 1.00 0.00 H new ATOM 0 HH21 ARG A 13 6.403 3.969 9.385 1.00 0.00 H new ATOM 0 HH22 ARG A 13 8.052 3.766 9.985 1.00 0.00 H new TER 205 ARG A 13