USER MOD reduce.3.24.130724 H: found=0, std=0, add=84, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 82 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 Single : A 6 LYS NZ :NH3+ -116:sc= 0.192 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 11.178 13.008 -1.040 1.00 0.00 N ATOM 2 CA GLY A 1 11.423 14.405 -0.592 1.00 0.00 C ATOM 3 C GLY A 1 12.883 14.721 -0.203 1.00 0.00 C ATOM 4 O GLY A 1 13.822 14.361 -0.919 1.00 0.00 O ATOM 0 H1 GLY A 1 10.173 12.891 -1.279 1.00 0.00 H new ATOM 0 H2 GLY A 1 11.759 12.805 -1.878 1.00 0.00 H new ATOM 0 H3 GLY A 1 11.431 12.349 -0.276 1.00 0.00 H new ATOM 0 HA2 GLY A 1 11.121 15.084 -1.389 1.00 0.00 H new ATOM 0 HA3 GLY A 1 10.782 14.613 0.265 1.00 0.00 H new ATOM 9 N CYS A 2 13.076 15.433 0.914 1.00 0.00 N ATOM 10 CA CYS A 2 14.422 15.880 1.374 1.00 0.00 C ATOM 11 C CYS A 2 15.162 14.794 2.236 1.00 0.00 C ATOM 12 O CYS A 2 15.291 14.909 3.464 1.00 0.00 O ATOM 13 CB CYS A 2 14.174 17.233 2.088 1.00 0.00 C ATOM 14 SG CYS A 2 15.714 18.145 2.274 1.00 0.00 S ATOM 0 H CYS A 2 12.316 15.721 1.530 1.00 0.00 H new ATOM 0 HA CYS A 2 15.120 16.019 0.548 1.00 0.00 H new ATOM 0 HB2 CYS A 2 13.461 17.826 1.516 1.00 0.00 H new ATOM 0 HB3 CYS A 2 13.729 17.057 3.067 1.00 0.00 H new ATOM 19 N CYS A 3 15.613 13.702 1.592 1.00 0.00 N ATOM 20 CA CYS A 3 15.935 12.442 2.307 1.00 0.00 C ATOM 21 C CYS A 3 17.250 12.457 3.155 1.00 0.00 C ATOM 22 O CYS A 3 18.256 13.103 2.837 1.00 0.00 O ATOM 23 CB CYS A 3 15.978 11.299 1.271 1.00 0.00 C ATOM 24 SG CYS A 3 14.474 11.231 0.274 1.00 0.00 S ATOM 0 H CYS A 3 15.764 13.661 0.584 1.00 0.00 H new ATOM 0 HA CYS A 3 15.147 12.299 3.046 1.00 0.00 H new ATOM 0 HB2 CYS A 3 16.840 11.434 0.618 1.00 0.00 H new ATOM 0 HB3 CYS A 3 16.115 10.348 1.786 1.00 0.00 H new ATOM 29 N SER A 4 17.232 11.676 4.240 1.00 0.00 N ATOM 30 CA SER A 4 18.478 11.129 4.851 1.00 0.00 C ATOM 31 C SER A 4 19.156 9.960 4.060 1.00 0.00 C ATOM 32 O SER A 4 20.383 9.835 4.090 1.00 0.00 O ATOM 33 CB SER A 4 18.136 10.709 6.295 1.00 0.00 C ATOM 34 OG SER A 4 17.790 11.856 7.075 1.00 0.00 O ATOM 0 H SER A 4 16.377 11.401 4.723 1.00 0.00 H new ATOM 0 HA SER A 4 19.231 11.916 4.825 1.00 0.00 H new ATOM 0 HB2 SER A 4 17.307 10.001 6.289 1.00 0.00 H new ATOM 0 HB3 SER A 4 18.988 10.198 6.744 1.00 0.00 H new ATOM 0 HG SER A 4 17.573 11.577 7.989 1.00 0.00 H new ATOM 40 N ASP A 5 18.388 9.109 3.354 1.00 0.00 N ATOM 41 CA ASP A 5 18.947 8.047 2.485 1.00 0.00 C ATOM 42 C ASP A 5 19.528 8.587 1.140 1.00 0.00 C ATOM 43 O ASP A 5 18.876 9.338 0.408 1.00 0.00 O ATOM 44 CB ASP A 5 17.846 6.977 2.300 1.00 0.00 C ATOM 45 CG ASP A 5 18.424 5.612 1.986 1.00 0.00 C ATOM 46 OD1 ASP A 5 18.682 4.775 2.843 1.00 0.00 O ATOM 47 OD2 ASP A 5 18.684 5.453 0.664 1.00 0.00 O ATOM 0 H ASP A 5 17.368 9.135 3.367 1.00 0.00 H new ATOM 0 HA ASP A 5 19.817 7.597 2.964 1.00 0.00 H new ATOM 0 HB2 ASP A 5 17.245 6.916 3.207 1.00 0.00 H new ATOM 0 HB3 ASP A 5 17.177 7.281 1.495 1.00 0.00 H new ATOM 53 N LYS A 6 20.770 8.190 0.829 1.00 0.00 N ATOM 54 CA LYS A 6 21.676 8.956 -0.077 1.00 0.00 C ATOM 55 C LYS A 6 21.291 9.127 -1.587 1.00 0.00 C ATOM 56 O LYS A 6 21.912 9.950 -2.268 1.00 0.00 O ATOM 57 CB LYS A 6 23.109 8.370 0.096 1.00 0.00 C ATOM 58 CG LYS A 6 23.753 8.462 1.506 1.00 0.00 C ATOM 59 CD LYS A 6 24.119 9.894 1.954 1.00 0.00 C ATOM 60 CE LYS A 6 24.558 10.001 3.422 1.00 0.00 C ATOM 61 NZ LYS A 6 23.374 10.051 4.300 1.00 0.00 N ATOM 0 H LYS A 6 21.186 7.332 1.191 1.00 0.00 H new ATOM 0 HA LYS A 6 21.587 9.992 0.249 1.00 0.00 H new ATOM 0 HB2 LYS A 6 23.081 7.320 -0.193 1.00 0.00 H new ATOM 0 HB3 LYS A 6 23.768 8.877 -0.609 1.00 0.00 H new ATOM 0 HG2 LYS A 6 23.065 8.033 2.234 1.00 0.00 H new ATOM 0 HG3 LYS A 6 24.655 7.850 1.520 1.00 0.00 H new ATOM 0 HD2 LYS A 6 24.922 10.268 1.318 1.00 0.00 H new ATOM 0 HD3 LYS A 6 23.258 10.544 1.796 1.00 0.00 H new ATOM 0 HE2 LYS A 6 25.182 9.147 3.687 1.00 0.00 H new ATOM 0 HE3 LYS A 6 25.165 10.895 3.565 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 23.343 10.968 4.789 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 22.513 9.934 3.729 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 23.430 9.286 5.002 1.00 0.00 H new ATOM 74 N ARG A 7 20.268 8.427 -2.106 1.00 0.00 N ATOM 75 CA ARG A 7 19.601 8.809 -3.384 1.00 0.00 C ATOM 76 C ARG A 7 18.030 8.736 -3.370 1.00 0.00 C ATOM 77 O ARG A 7 17.372 8.204 -4.270 1.00 0.00 O ATOM 78 CB ARG A 7 20.289 8.027 -4.532 1.00 0.00 C ATOM 79 CG ARG A 7 20.103 8.598 -5.964 1.00 0.00 C ATOM 80 CD ARG A 7 20.790 9.957 -6.220 1.00 0.00 C ATOM 81 NE ARG A 7 19.935 11.098 -5.782 1.00 0.00 N ATOM 82 CZ ARG A 7 20.372 12.247 -5.273 1.00 0.00 C ATOM 83 NH1 ARG A 7 21.622 12.558 -5.122 1.00 0.00 N ATOM 84 NH2 ARG A 7 19.498 13.118 -4.913 1.00 0.00 N ATOM 0 H ARG A 7 19.878 7.593 -1.668 1.00 0.00 H new ATOM 0 HA ARG A 7 19.744 9.877 -3.550 1.00 0.00 H new ATOM 0 HB2 ARG A 7 21.357 7.978 -4.320 1.00 0.00 H new ATOM 0 HB3 ARG A 7 19.914 7.004 -4.521 1.00 0.00 H new ATOM 0 HG2 ARG A 7 20.488 7.873 -6.681 1.00 0.00 H new ATOM 0 HG3 ARG A 7 19.036 8.705 -6.160 1.00 0.00 H new ATOM 0 HD2 ARG A 7 21.741 9.990 -5.689 1.00 0.00 H new ATOM 0 HD3 ARG A 7 21.015 10.057 -7.282 1.00 0.00 H new ATOM 0 HE ARG A 7 18.926 10.988 -5.882 1.00 0.00 H new ATOM 0 HH11 ARG A 7 22.349 11.900 -5.402 1.00 0.00 H new ATOM 0 HH12 ARG A 7 21.878 13.461 -4.723 1.00 0.00 H new ATOM 0 HH21 ARG A 7 18.504 12.918 -5.021 1.00 0.00 H new ATOM 0 HH22 ARG A 7 19.799 14.009 -4.519 1.00 0.00 H new ATOM 97 N CYS A 8 17.373 9.418 -2.428 1.00 0.00 N ATOM 98 CA CYS A 8 16.648 10.675 -2.792 1.00 0.00 C ATOM 99 C CYS A 8 17.122 11.956 -2.016 1.00 0.00 C ATOM 100 O CYS A 8 16.326 12.852 -1.714 1.00 0.00 O ATOM 101 CB CYS A 8 15.133 10.387 -2.692 1.00 0.00 C ATOM 102 SG CYS A 8 14.622 9.757 -1.074 1.00 0.00 S ATOM 0 H CYS A 8 17.317 9.151 -1.445 1.00 0.00 H new ATOM 0 HA CYS A 8 16.896 10.945 -3.818 1.00 0.00 H new ATOM 0 HB2 CYS A 8 14.582 11.303 -2.907 1.00 0.00 H new ATOM 0 HB3 CYS A 8 14.858 9.662 -3.458 1.00 0.00 H new ATOM 107 N ALA A 9 18.427 12.074 -1.705 1.00 0.00 N ATOM 108 CA ALA A 9 18.936 13.085 -0.752 1.00 0.00 C ATOM 109 C ALA A 9 19.199 14.482 -1.392 1.00 0.00 C ATOM 110 O ALA A 9 20.301 14.840 -1.817 1.00 0.00 O ATOM 111 CB ALA A 9 20.156 12.449 -0.066 1.00 0.00 C ATOM 0 H ALA A 9 19.154 11.478 -2.102 1.00 0.00 H new ATOM 0 HA ALA A 9 18.179 13.331 -0.007 1.00 0.00 H new ATOM 0 HB1 ALA A 9 20.577 13.152 0.653 1.00 0.00 H new ATOM 0 HB2 ALA A 9 19.849 11.540 0.452 1.00 0.00 H new ATOM 0 HB3 ALA A 9 20.908 12.203 -0.816 1.00 0.00 H new ATOM 117 N TRP A 10 18.167 15.329 -1.374 1.00 0.00 N ATOM 118 CA TRP A 10 18.351 16.774 -1.078 1.00 0.00 C ATOM 119 C TRP A 10 18.529 16.938 0.471 1.00 0.00 C ATOM 120 O TRP A 10 17.671 16.522 1.252 1.00 0.00 O ATOM 121 CB TRP A 10 17.127 17.514 -1.663 1.00 0.00 C ATOM 122 CG TRP A 10 17.262 19.036 -1.718 1.00 0.00 C ATOM 123 CD1 TRP A 10 17.052 19.926 -0.646 1.00 0.00 C ATOM 124 CD2 TRP A 10 17.527 19.832 -2.815 1.00 0.00 C ATOM 125 NE1 TRP A 10 17.152 21.269 -1.054 1.00 0.00 N ATOM 126 CE2 TRP A 10 17.458 21.185 -2.397 1.00 0.00 C ATOM 127 CE3 TRP A 10 17.777 19.511 -4.175 1.00 0.00 C ATOM 128 CZ2 TRP A 10 17.638 22.225 -3.333 1.00 0.00 C ATOM 129 CZ3 TRP A 10 17.954 20.558 -5.080 1.00 0.00 C ATOM 130 CH2 TRP A 10 17.887 21.894 -4.665 1.00 0.00 C ATOM 0 H TRP A 10 17.202 15.055 -1.557 1.00 0.00 H new ATOM 0 HA TRP A 10 19.242 17.206 -1.534 1.00 0.00 H new ATOM 0 HB2 TRP A 10 16.944 17.143 -2.672 1.00 0.00 H new ATOM 0 HB3 TRP A 10 16.250 17.263 -1.067 1.00 0.00 H new ATOM 0 HD1 TRP A 10 16.840 19.615 0.366 1.00 0.00 H new ATOM 0 HE1 TRP A 10 17.027 22.109 -0.489 1.00 0.00 H new ATOM 0 HE3 TRP A 10 17.829 18.483 -4.501 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 17.584 23.258 -3.024 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 18.146 20.334 -6.119 1.00 0.00 H new ATOM 0 HH2 TRP A 10 18.031 22.682 -5.389 1.00 0.00 H new ATOM 141 N ARG A 11 19.692 17.420 0.924 1.00 0.00 N ATOM 142 CA ARG A 11 20.204 17.056 2.277 1.00 0.00 C ATOM 143 C ARG A 11 19.736 17.994 3.445 1.00 0.00 C ATOM 144 O ARG A 11 20.459 18.891 3.890 1.00 0.00 O ATOM 145 CB ARG A 11 21.741 16.854 2.123 1.00 0.00 C ATOM 146 CG ARG A 11 22.103 15.473 1.518 1.00 0.00 C ATOM 147 CD ARG A 11 23.594 15.281 1.214 1.00 0.00 C ATOM 148 NE ARG A 11 23.840 13.877 0.781 1.00 0.00 N ATOM 149 CZ ARG A 11 23.687 13.395 -0.449 1.00 0.00 C ATOM 150 NH1 ARG A 11 23.315 14.090 -1.478 1.00 0.00 N ATOM 151 NH2 ARG A 11 23.920 12.146 -0.623 1.00 0.00 N ATOM 0 H ARG A 11 20.295 18.051 0.397 1.00 0.00 H new ATOM 0 HA ARG A 11 19.753 16.125 2.619 1.00 0.00 H new ATOM 0 HB2 ARG A 11 22.145 17.642 1.488 1.00 0.00 H new ATOM 0 HB3 ARG A 11 22.217 16.955 3.099 1.00 0.00 H new ATOM 0 HG2 ARG A 11 21.783 14.693 2.209 1.00 0.00 H new ATOM 0 HG3 ARG A 11 21.537 15.335 0.597 1.00 0.00 H new ATOM 0 HD2 ARG A 11 23.908 15.973 0.433 1.00 0.00 H new ATOM 0 HD3 ARG A 11 24.188 15.508 2.099 1.00 0.00 H new ATOM 0 HE ARG A 11 24.156 13.223 1.497 1.00 0.00 H new ATOM 0 HH11 ARG A 11 23.115 15.085 -1.376 1.00 0.00 H new ATOM 0 HH12 ARG A 11 23.222 13.642 -2.390 1.00 0.00 H new ATOM 0 HH21 ARG A 11 24.210 11.567 0.165 1.00 0.00 H new ATOM 0 HH22 ARG A 11 23.816 11.732 -1.549 1.00 0.00 H new ATOM 164 N CYS A 12 18.539 17.720 3.991 1.00 0.00 N ATOM 165 CA CYS A 12 18.064 18.305 5.274 1.00 0.00 C ATOM 166 C CYS A 12 18.675 17.630 6.543 1.00 0.00 C ATOM 167 O CYS A 12 19.157 16.498 6.578 1.00 0.00 O ATOM 168 CB CYS A 12 16.526 18.164 5.286 1.00 0.00 C ATOM 169 SG CYS A 12 15.750 19.159 3.997 1.00 0.00 S ATOM 170 OXT CYS A 12 18.592 18.424 7.648 1.00 0.00 O ATOM 0 H CYS A 12 17.866 17.086 3.560 1.00 0.00 H new ATOM 0 HA CYS A 12 18.388 19.345 5.322 1.00 0.00 H new ATOM 0 HB2 CYS A 12 16.256 17.117 5.148 1.00 0.00 H new ATOM 0 HB3 CYS A 12 16.141 18.467 6.260 1.00 0.00 H new TER 176 CYS A 12