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 -2.686 8.841 -2.062 1.00 0.00 N ATOM 2 CA GLY A 1 -1.707 8.100 -2.905 1.00 0.00 C ATOM 3 C GLY A 1 -2.062 6.610 -2.915 1.00 0.00 C ATOM 4 O GLY A 1 -3.087 6.210 -3.429 1.00 0.00 O ATOM 0 H1 GLY A 1 -2.444 9.852 -2.056 1.00 0.00 H new ATOM 0 H2 GLY A 1 -3.643 8.716 -2.450 1.00 0.00 H new ATOM 0 H3 GLY A 1 -2.656 8.472 -1.090 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -1.716 8.493 -3.922 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -0.698 8.241 -2.518 1.00 0.00 H new ATOM 8 N CYS A 2 -1.215 5.786 -2.356 1.00 0.00 N ATOM 9 CA CYS A 2 -1.498 4.319 -2.338 1.00 0.00 C ATOM 10 C CYS A 2 -1.687 3.829 -0.897 1.00 0.00 C ATOM 11 O CYS A 2 -2.297 2.807 -0.655 1.00 0.00 O ATOM 12 CB CYS A 2 -0.258 3.679 -2.962 1.00 0.00 C ATOM 13 SG CYS A 2 -0.576 3.282 -4.702 1.00 0.00 S ATOM 0 H CYS A 2 -0.340 6.064 -1.911 1.00 0.00 H new ATOM 0 HA CYS A 2 -2.410 4.066 -2.878 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.591 4.359 -2.885 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.008 2.774 -2.416 1.00 0.00 H new ATOM 18 N CYS A 3 -1.168 4.546 0.061 1.00 0.00 N ATOM 19 CA CYS A 3 -1.319 4.114 1.482 1.00 0.00 C ATOM 20 C CYS A 3 -2.789 4.189 1.908 1.00 0.00 C ATOM 21 O CYS A 3 -3.140 4.878 2.845 1.00 0.00 O ATOM 22 CB CYS A 3 -0.470 5.100 2.287 1.00 0.00 C ATOM 23 SG CYS A 3 0.727 4.187 3.293 1.00 0.00 S ATOM 0 H CYS A 3 -0.646 5.412 -0.077 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.001 3.083 1.637 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.050 5.782 1.614 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.109 5.709 2.927 1.00 0.00 H new ATOM 28 N SER A 4 -3.649 3.483 1.225 1.00 0.00 N ATOM 29 CA SER A 4 -5.097 3.507 1.583 1.00 0.00 C ATOM 30 C SER A 4 -5.689 2.096 1.489 1.00 0.00 C ATOM 31 O SER A 4 -6.526 1.708 2.280 1.00 0.00 O ATOM 32 CB SER A 4 -5.742 4.428 0.550 1.00 0.00 C ATOM 33 OG SER A 4 -7.136 4.154 0.477 1.00 0.00 O ATOM 0 H SER A 4 -3.410 2.888 0.431 1.00 0.00 H new ATOM 0 HA SER A 4 -5.266 3.854 2.602 1.00 0.00 H new ATOM 0 HB2 SER A 4 -5.579 5.470 0.824 1.00 0.00 H new ATOM 0 HB3 SER A 4 -5.279 4.279 -0.426 1.00 0.00 H new ATOM 0 HG SER A 4 -7.551 4.746 -0.185 1.00 0.00 H new ATOM 39 N ASP A 5 -5.258 1.322 0.528 1.00 0.00 N ATOM 40 CA ASP A 5 -5.795 -0.066 0.387 1.00 0.00 C ATOM 41 C ASP A 5 -4.698 -1.095 0.662 1.00 0.00 C ATOM 42 O ASP A 5 -3.559 -0.745 0.897 1.00 0.00 O ATOM 43 CB ASP A 5 -6.308 -0.192 -1.057 1.00 0.00 C ATOM 44 CG ASP A 5 -5.520 0.723 -2.000 1.00 0.00 C ATOM 45 OD1 ASP A 5 -5.561 1.926 -1.800 1.00 0.00 O ATOM 46 OD2 ASP A 5 -4.890 0.203 -2.907 1.00 0.00 O ATOM 0 H ASP A 5 -4.559 1.589 -0.165 1.00 0.00 H new ATOM 0 HA ASP A 5 -6.595 -0.253 1.103 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -6.219 -1.226 -1.389 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -7.367 0.065 -1.095 1.00 0.00 H new ATOM 51 N PRO A 6 -5.094 -2.339 0.639 1.00 0.00 N ATOM 52 CA PRO A 6 -4.158 -3.449 0.906 1.00 0.00 C ATOM 53 C PRO A 6 -3.454 -3.899 -0.380 1.00 0.00 C ATOM 54 O PRO A 6 -2.941 -4.997 -0.460 1.00 0.00 O ATOM 55 CB PRO A 6 -5.076 -4.546 1.436 1.00 0.00 C ATOM 56 CG PRO A 6 -6.440 -4.246 0.875 1.00 0.00 C ATOM 57 CD PRO A 6 -6.445 -2.826 0.367 1.00 0.00 C ATOM 0 HA PRO A 6 -3.359 -3.181 1.597 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -4.731 -5.531 1.120 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -5.093 -4.549 2.526 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -6.678 -4.938 0.068 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -7.203 -4.377 1.643 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -6.675 -2.785 -0.698 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.195 -2.223 0.879 1.00 0.00 H new ATOM 65 N ARG A 7 -3.422 -3.065 -1.382 1.00 0.00 N ATOM 66 CA ARG A 7 -2.748 -3.462 -2.653 1.00 0.00 C ATOM 67 C ARG A 7 -1.846 -2.333 -3.159 1.00 0.00 C ATOM 68 O ARG A 7 -1.195 -2.457 -4.177 1.00 0.00 O ATOM 69 CB ARG A 7 -3.884 -3.718 -3.640 1.00 0.00 C ATOM 70 CG ARG A 7 -4.918 -4.642 -2.997 1.00 0.00 C ATOM 71 CD ARG A 7 -5.712 -5.356 -4.092 1.00 0.00 C ATOM 72 NE ARG A 7 -7.020 -5.691 -3.465 1.00 0.00 N ATOM 73 CZ ARG A 7 -7.875 -6.451 -4.099 1.00 0.00 C ATOM 74 NH1 ARG A 7 -7.583 -6.922 -5.281 1.00 0.00 N ATOM 75 NH2 ARG A 7 -9.021 -6.740 -3.548 1.00 0.00 N ATOM 0 H ARG A 7 -3.831 -2.130 -1.378 1.00 0.00 H new ATOM 0 HA ARG A 7 -2.112 -4.338 -2.522 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -4.351 -2.776 -3.926 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -3.493 -4.170 -4.552 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -4.422 -5.372 -2.358 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -5.591 -4.066 -2.361 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -5.845 -4.716 -4.964 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -5.196 -6.254 -4.432 1.00 0.00 H new ATOM 0 HE ARG A 7 -7.250 -5.327 -2.540 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -6.686 -6.698 -5.712 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -8.252 -7.515 -5.773 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -9.249 -6.373 -2.624 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -9.689 -7.333 -4.041 1.00 0.00 H new ATOM 89 N CYS A 8 -1.802 -1.233 -2.461 1.00 0.00 N ATOM 90 CA CYS A 8 -0.940 -0.101 -2.910 1.00 0.00 C ATOM 91 C CYS A 8 0.164 0.167 -1.883 1.00 0.00 C ATOM 92 O CYS A 8 1.011 1.015 -2.075 1.00 0.00 O ATOM 93 CB CYS A 8 -1.886 1.098 -3.000 1.00 0.00 C ATOM 94 SG CYS A 8 -1.897 1.745 -4.691 1.00 0.00 S ATOM 0 H CYS A 8 -2.324 -1.067 -1.600 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.446 -0.309 -3.859 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.893 0.801 -2.708 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.569 1.876 -2.305 1.00 0.00 H new ATOM 99 N ARG A 9 0.161 -0.544 -0.789 1.00 0.00 N ATOM 100 CA ARG A 9 1.209 -0.315 0.248 1.00 0.00 C ATOM 101 C ARG A 9 2.530 -0.996 -0.137 1.00 0.00 C ATOM 102 O ARG A 9 3.416 -1.147 0.681 1.00 0.00 O ATOM 103 CB ARG A 9 0.635 -0.921 1.531 1.00 0.00 C ATOM 104 CG ARG A 9 0.771 -2.444 1.493 1.00 0.00 C ATOM 105 CD ARG A 9 0.095 -3.041 2.730 1.00 0.00 C ATOM 106 NE ARG A 9 0.555 -4.456 2.777 1.00 0.00 N ATOM 107 CZ ARG A 9 0.429 -5.150 3.876 1.00 0.00 C ATOM 108 NH1 ARG A 9 -0.105 -4.609 4.938 1.00 0.00 N ATOM 109 NH2 ARG A 9 0.836 -6.389 3.913 1.00 0.00 N ATOM 0 H ARG A 9 -0.519 -1.271 -0.568 1.00 0.00 H new ATOM 0 HA ARG A 9 1.440 0.744 0.363 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.160 -0.522 2.399 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.414 -0.643 1.637 1.00 0.00 H new ATOM 0 HG2 ARG A 9 0.312 -2.839 0.587 1.00 0.00 H new ATOM 0 HG3 ARG A 9 1.823 -2.727 1.467 1.00 0.00 H new ATOM 0 HD2 ARG A 9 0.381 -2.503 3.634 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -0.991 -2.982 2.654 1.00 0.00 H new ATOM 0 HE ARG A 9 0.969 -4.884 1.949 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -0.425 -3.641 4.911 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -0.202 -5.154 5.794 1.00 0.00 H new ATOM 0 HH21 ARG A 9 1.252 -6.814 3.084 1.00 0.00 H new ATOM 0 HH22 ARG A 9 0.738 -6.932 4.771 1.00 0.00 H new ATOM 123 N TRP A 10 2.679 -1.398 -1.370 1.00 0.00 N ATOM 124 CA TRP A 10 3.954 -2.051 -1.784 1.00 0.00 C ATOM 125 C TRP A 10 5.141 -1.262 -1.226 1.00 0.00 C ATOM 126 O TRP A 10 5.992 -1.798 -0.544 1.00 0.00 O ATOM 127 CB TRP A 10 3.950 -2.000 -3.312 1.00 0.00 C ATOM 128 CG TRP A 10 2.883 -2.904 -3.840 1.00 0.00 C ATOM 129 CD1 TRP A 10 1.577 -2.575 -3.962 1.00 0.00 C ATOM 130 CD2 TRP A 10 3.008 -4.272 -4.322 1.00 0.00 C ATOM 131 NE1 TRP A 10 0.892 -3.655 -4.486 1.00 0.00 N ATOM 132 CE2 TRP A 10 1.729 -4.726 -4.725 1.00 0.00 C ATOM 133 CE3 TRP A 10 4.094 -5.157 -4.447 1.00 0.00 C ATOM 134 CZ2 TRP A 10 1.535 -6.010 -5.233 1.00 0.00 C ATOM 135 CZ3 TRP A 10 3.902 -6.451 -4.959 1.00 0.00 C ATOM 136 CH2 TRP A 10 2.625 -6.876 -5.352 1.00 0.00 C ATOM 0 H TRP A 10 1.978 -1.303 -2.105 1.00 0.00 H new ATOM 0 HA TRP A 10 4.039 -3.073 -1.414 1.00 0.00 H new ATOM 0 HB2 TRP A 10 3.777 -0.979 -3.652 1.00 0.00 H new ATOM 0 HB3 TRP A 10 4.923 -2.304 -3.699 1.00 0.00 H new ATOM 0 HD1 TRP A 10 1.141 -1.624 -3.694 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -0.111 -3.660 -4.673 1.00 0.00 H new ATOM 0 HE3 TRP A 10 5.082 -4.840 -4.147 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 0.549 -6.333 -5.532 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 4.743 -7.122 -5.050 1.00 0.00 H new ATOM 0 HH2 TRP A 10 2.484 -7.872 -5.746 1.00 0.00 H new ATOM 147 N ARG A 11 5.200 0.012 -1.509 1.00 0.00 N ATOM 148 CA ARG A 11 6.327 0.842 -0.994 1.00 0.00 C ATOM 149 C ARG A 11 5.960 1.433 0.370 1.00 0.00 C ATOM 150 O ARG A 11 6.796 1.572 1.242 1.00 0.00 O ATOM 151 CB ARG A 11 6.509 1.955 -2.029 1.00 0.00 C ATOM 152 CG ARG A 11 6.451 1.365 -3.439 1.00 0.00 C ATOM 153 CD ARG A 11 7.592 0.360 -3.620 1.00 0.00 C ATOM 154 NE ARG A 11 7.073 -0.641 -4.593 1.00 0.00 N ATOM 155 CZ ARG A 11 7.900 -1.409 -5.248 1.00 0.00 C ATOM 156 NH1 ARG A 11 9.188 -1.302 -5.060 1.00 0.00 N ATOM 157 NH2 ARG A 11 7.438 -2.287 -6.097 1.00 0.00 N ATOM 0 H ARG A 11 4.516 0.514 -2.075 1.00 0.00 H new ATOM 0 HA ARG A 11 7.240 0.262 -0.858 1.00 0.00 H new ATOM 0 HB2 ARG A 11 5.730 2.708 -1.908 1.00 0.00 H new ATOM 0 HB3 ARG A 11 7.464 2.456 -1.874 1.00 0.00 H new ATOM 0 HG2 ARG A 11 5.491 0.874 -3.600 1.00 0.00 H new ATOM 0 HG3 ARG A 11 6.531 2.160 -4.181 1.00 0.00 H new ATOM 0 HD2 ARG A 11 8.491 0.847 -3.997 1.00 0.00 H new ATOM 0 HD3 ARG A 11 7.857 -0.111 -2.673 1.00 0.00 H new ATOM 0 HE ARG A 11 6.068 -0.726 -4.748 1.00 0.00 H new ATOM 0 HH11 ARG A 11 9.552 -0.616 -4.399 1.00 0.00 H new ATOM 0 HH12 ARG A 11 9.830 -1.905 -5.574 1.00 0.00 H new ATOM 0 HH21 ARG A 11 6.433 -2.371 -6.247 1.00 0.00 H new ATOM 0 HH22 ARG A 11 8.082 -2.888 -6.610 1.00 0.00 H new ATOM 171 N CYS A 12 4.717 1.782 0.561 1.00 0.00 N ATOM 172 CA CYS A 12 4.295 2.364 1.867 1.00 0.00 C ATOM 173 C CYS A 12 4.509 1.347 2.991 1.00 0.00 C ATOM 174 O CYS A 12 5.068 1.656 4.024 1.00 0.00 O ATOM 175 CB CYS A 12 2.806 2.670 1.700 1.00 0.00 C ATOM 176 SG CYS A 12 2.466 4.352 2.276 1.00 0.00 S ATOM 0 H CYS A 12 3.974 1.689 -0.132 1.00 0.00 H new ATOM 0 HA CYS A 12 4.868 3.253 2.128 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.518 2.568 0.654 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.211 1.953 2.266 1.00 0.00 H new ATOM 181 N ARG A 13 4.068 0.133 2.798 1.00 0.00 N ATOM 182 CA ARG A 13 4.244 -0.902 3.855 1.00 0.00 C ATOM 183 C ARG A 13 3.745 -0.373 5.202 1.00 0.00 C ATOM 184 O ARG A 13 2.633 0.102 5.320 1.00 0.00 O ATOM 185 CB ARG A 13 5.750 -1.164 3.907 1.00 0.00 C ATOM 186 CG ARG A 13 6.027 -2.361 4.817 1.00 0.00 C ATOM 187 CD ARG A 13 6.289 -1.872 6.244 1.00 0.00 C ATOM 188 NE ARG A 13 5.142 -2.386 7.045 1.00 0.00 N ATOM 189 CZ ARG A 13 5.238 -2.482 8.345 1.00 0.00 C ATOM 190 NH1 ARG A 13 6.342 -2.130 8.948 1.00 0.00 N ATOM 191 NH2 ARG A 13 4.231 -2.934 9.041 1.00 0.00 N ATOM 0 H ARG A 13 3.593 -0.186 1.953 1.00 0.00 H new ATOM 0 HA ARG A 13 3.679 -1.810 3.641 1.00 0.00 H new ATOM 0 HB2 ARG A 13 6.131 -1.360 2.905 1.00 0.00 H new ATOM 0 HB3 ARG A 13 6.271 -0.282 4.279 1.00 0.00 H new ATOM 0 HG2 ARG A 13 5.177 -3.043 4.806 1.00 0.00 H new ATOM 0 HG3 ARG A 13 6.888 -2.919 4.449 1.00 0.00 H new ATOM 0 HD2 ARG A 13 7.237 -2.252 6.624 1.00 0.00 H new ATOM 0 HD3 ARG A 13 6.343 -0.784 6.285 1.00 0.00 H new ATOM 0 HE ARG A 13 4.279 -2.664 6.577 1.00 0.00 H new ATOM 0 HH11 ARG A 13 7.131 -1.780 8.404 1.00 0.00 H new ATOM 0 HH12 ARG A 13 6.415 -2.205 9.963 1.00 0.00 H new ATOM 0 HH21 ARG A 13 3.370 -3.212 8.571 1.00 0.00 H new ATOM 0 HH22 ARG A 13 4.305 -3.009 10.056 1.00 0.00 H new TER 205 ARG A 13