USER MOD reduce.3.24.130724 H: found=0, std=0, add=99, rem=0, adj=2 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+ 176:sc= 0 (180deg=-0.017) USER MOD Single : A 4 SER OG : rot 79:sc= -0.326 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.896 7.640 -1.606 1.00 0.00 N ATOM 2 CA GLY A 1 0.500 8.099 -1.861 1.00 0.00 C ATOM 3 C GLY A 1 -0.342 6.922 -2.354 1.00 0.00 C ATOM 4 O GLY A 1 -1.100 7.041 -3.297 1.00 0.00 O ATOM 0 H1 GLY A 1 2.485 8.453 -1.336 1.00 0.00 H new ATOM 0 H2 GLY A 1 1.896 6.941 -0.836 1.00 0.00 H new ATOM 0 H3 GLY A 1 2.281 7.205 -2.468 1.00 0.00 H new ATOM 0 HA2 GLY A 1 0.069 8.511 -0.949 1.00 0.00 H new ATOM 0 HA3 GLY A 1 0.498 8.897 -2.603 1.00 0.00 H new ATOM 8 N CYS A 2 -0.216 5.786 -1.726 1.00 0.00 N ATOM 9 CA CYS A 2 -1.011 4.602 -2.161 1.00 0.00 C ATOM 10 C CYS A 2 -1.227 3.651 -0.983 1.00 0.00 C ATOM 11 O CYS A 2 -1.562 2.496 -1.158 1.00 0.00 O ATOM 12 CB CYS A 2 -0.163 3.935 -3.244 1.00 0.00 C ATOM 13 SG CYS A 2 -1.230 3.412 -4.608 1.00 0.00 S ATOM 0 H CYS A 2 0.402 5.626 -0.931 1.00 0.00 H new ATOM 0 HA CYS A 2 -1.999 4.878 -2.530 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.595 4.629 -3.607 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.364 3.075 -2.830 1.00 0.00 H new ATOM 18 N CYS A 3 -1.041 4.128 0.217 1.00 0.00 N ATOM 19 CA CYS A 3 -1.238 3.250 1.405 1.00 0.00 C ATOM 20 C CYS A 3 -2.712 3.241 1.814 1.00 0.00 C ATOM 21 O CYS A 3 -3.064 2.816 2.896 1.00 0.00 O ATOM 22 CB CYS A 3 -0.383 3.876 2.508 1.00 0.00 C ATOM 23 SG CYS A 3 0.247 2.571 3.592 1.00 0.00 S ATOM 0 H CYS A 3 -0.762 5.086 0.426 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.954 2.217 1.206 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.446 4.432 2.070 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.975 4.588 3.083 1.00 0.00 H new ATOM 28 N SER A 4 -3.577 3.709 0.956 1.00 0.00 N ATOM 29 CA SER A 4 -5.028 3.730 1.296 1.00 0.00 C ATOM 30 C SER A 4 -5.572 2.302 1.384 1.00 0.00 C ATOM 31 O SER A 4 -6.416 2.000 2.206 1.00 0.00 O ATOM 32 CB SER A 4 -5.694 4.490 0.151 1.00 0.00 C ATOM 33 OG SER A 4 -5.858 3.615 -0.959 1.00 0.00 O ATOM 0 H SER A 4 -3.342 4.078 0.035 1.00 0.00 H new ATOM 0 HA SER A 4 -5.219 4.201 2.260 1.00 0.00 H new ATOM 0 HB2 SER A 4 -6.662 4.877 0.470 1.00 0.00 H new ATOM 0 HB3 SER A 4 -5.086 5.348 -0.134 1.00 0.00 H new ATOM 0 HG SER A 4 -6.633 3.035 -0.806 1.00 0.00 H new ATOM 39 N ASP A 5 -5.102 1.420 0.545 1.00 0.00 N ATOM 40 CA ASP A 5 -5.603 0.013 0.590 1.00 0.00 C ATOM 41 C ASP A 5 -4.445 -0.982 0.657 1.00 0.00 C ATOM 42 O ASP A 5 -3.293 -0.619 0.525 1.00 0.00 O ATOM 43 CB ASP A 5 -6.414 -0.202 -0.697 1.00 0.00 C ATOM 44 CG ASP A 5 -5.887 0.693 -1.823 1.00 0.00 C ATOM 45 OD1 ASP A 5 -4.759 0.487 -2.239 1.00 0.00 O ATOM 46 OD2 ASP A 5 -6.621 1.570 -2.250 1.00 0.00 O ATOM 0 H ASP A 5 -4.396 1.609 -0.167 1.00 0.00 H new ATOM 0 HA ASP A 5 -6.213 -0.149 1.479 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -6.356 -1.248 -0.999 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -7.465 0.019 -0.512 1.00 0.00 H new ATOM 51 N PRO A 6 -4.811 -2.215 0.871 1.00 0.00 N ATOM 52 CA PRO A 6 -3.822 -3.310 0.973 1.00 0.00 C ATOM 53 C PRO A 6 -3.383 -3.776 -0.419 1.00 0.00 C ATOM 54 O PRO A 6 -2.656 -4.739 -0.559 1.00 0.00 O ATOM 55 CB PRO A 6 -4.594 -4.412 1.694 1.00 0.00 C ATOM 56 CG PRO A 6 -6.040 -4.148 1.396 1.00 0.00 C ATOM 57 CD PRO A 6 -6.185 -2.694 1.039 1.00 0.00 C ATOM 0 HA PRO A 6 -2.910 -3.016 1.492 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -4.294 -5.398 1.339 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -4.403 -4.387 2.767 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -6.380 -4.778 0.574 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -6.658 -4.391 2.261 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -6.764 -2.566 0.124 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -6.704 -2.143 1.824 1.00 0.00 H new ATOM 65 N ARG A 7 -3.823 -3.109 -1.451 1.00 0.00 N ATOM 66 CA ARG A 7 -3.430 -3.527 -2.830 1.00 0.00 C ATOM 67 C ARG A 7 -2.348 -2.593 -3.382 1.00 0.00 C ATOM 68 O ARG A 7 -1.818 -2.811 -4.454 1.00 0.00 O ATOM 69 CB ARG A 7 -4.707 -3.411 -3.670 1.00 0.00 C ATOM 70 CG ARG A 7 -5.909 -3.917 -2.867 1.00 0.00 C ATOM 71 CD ARG A 7 -7.098 -4.132 -3.807 1.00 0.00 C ATOM 72 NE ARG A 7 -7.290 -2.822 -4.493 1.00 0.00 N ATOM 73 CZ ARG A 7 -8.257 -2.672 -5.358 1.00 0.00 C ATOM 74 NH1 ARG A 7 -9.054 -3.669 -5.634 1.00 0.00 N ATOM 75 NH2 ARG A 7 -8.427 -1.522 -5.952 1.00 0.00 N ATOM 0 H ARG A 7 -4.436 -2.295 -1.401 1.00 0.00 H new ATOM 0 HA ARG A 7 -3.022 -4.537 -2.846 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -4.866 -2.373 -3.964 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -4.602 -3.990 -4.588 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -5.657 -4.850 -2.364 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -6.171 -3.197 -2.091 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -6.895 -4.927 -4.524 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -7.991 -4.422 -3.254 1.00 0.00 H new ATOM 0 HE ARG A 7 -6.666 -2.042 -4.287 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -8.923 -4.570 -5.173 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -9.808 -3.547 -6.310 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -7.805 -0.742 -5.740 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -9.182 -1.404 -6.628 1.00 0.00 H new ATOM 89 N CYS A 8 -2.021 -1.555 -2.665 1.00 0.00 N ATOM 90 CA CYS A 8 -0.979 -0.609 -3.160 1.00 0.00 C ATOM 91 C CYS A 8 -0.081 -0.154 -2.008 1.00 0.00 C ATOM 92 O CYS A 8 0.621 0.832 -2.107 1.00 0.00 O ATOM 93 CB CYS A 8 -1.767 0.570 -3.725 1.00 0.00 C ATOM 94 SG CYS A 8 -0.739 1.475 -4.909 1.00 0.00 S ATOM 0 H CYS A 8 -2.428 -1.320 -1.760 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.325 -1.063 -3.905 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.674 0.214 -4.213 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.079 1.233 -2.918 1.00 0.00 H new ATOM 99 N ARG A 9 -0.098 -0.868 -0.918 1.00 0.00 N ATOM 100 CA ARG A 9 0.756 -0.478 0.243 1.00 0.00 C ATOM 101 C ARG A 9 2.157 -1.082 0.097 1.00 0.00 C ATOM 102 O ARG A 9 2.786 -1.458 1.066 1.00 0.00 O ATOM 103 CB ARG A 9 0.046 -1.055 1.470 1.00 0.00 C ATOM 104 CG ARG A 9 0.002 -2.582 1.371 1.00 0.00 C ATOM 105 CD ARG A 9 -0.228 -3.178 2.761 1.00 0.00 C ATOM 106 NE ARG A 9 1.058 -3.839 3.115 1.00 0.00 N ATOM 107 CZ ARG A 9 1.459 -4.893 2.457 1.00 0.00 C ATOM 108 NH1 ARG A 9 0.737 -5.369 1.477 1.00 0.00 N ATOM 109 NH2 ARG A 9 2.584 -5.473 2.776 1.00 0.00 N ATOM 0 H ARG A 9 -0.665 -1.704 -0.779 1.00 0.00 H new ATOM 0 HA ARG A 9 0.883 0.602 0.317 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.568 -0.755 2.379 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.966 -0.656 1.537 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -0.796 -2.890 0.695 1.00 0.00 H new ATOM 0 HG3 ARG A 9 0.936 -2.957 0.953 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -0.486 -2.404 3.484 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -1.050 -3.894 2.752 1.00 0.00 H new ATOM 0 HE ARG A 9 1.628 -3.467 3.875 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -0.142 -4.917 1.225 1.00 0.00 H new ATOM 0 HH12 ARG A 9 1.052 -6.193 0.964 1.00 0.00 H new ATOM 0 HH21 ARG A 9 3.150 -5.103 3.540 1.00 0.00 H new ATOM 0 HH22 ARG A 9 2.897 -6.296 2.262 1.00 0.00 H new ATOM 123 N TRP A 10 2.652 -1.173 -1.108 1.00 0.00 N ATOM 124 CA TRP A 10 4.011 -1.748 -1.319 1.00 0.00 C ATOM 125 C TRP A 10 5.083 -0.751 -0.875 1.00 0.00 C ATOM 126 O TRP A 10 5.845 -1.004 0.038 1.00 0.00 O ATOM 127 CB TRP A 10 4.105 -1.990 -2.825 1.00 0.00 C ATOM 128 CG TRP A 10 3.428 -3.276 -3.166 1.00 0.00 C ATOM 129 CD1 TRP A 10 2.120 -3.406 -3.484 1.00 0.00 C ATOM 130 CD2 TRP A 10 3.999 -4.615 -3.227 1.00 0.00 C ATOM 131 NE1 TRP A 10 1.851 -4.738 -3.738 1.00 0.00 N ATOM 132 CE2 TRP A 10 2.978 -5.524 -3.593 1.00 0.00 C ATOM 133 CE3 TRP A 10 5.292 -5.123 -3.004 1.00 0.00 C ATOM 134 CZ2 TRP A 10 3.230 -6.888 -3.731 1.00 0.00 C ATOM 135 CZ3 TRP A 10 5.549 -6.496 -3.143 1.00 0.00 C ATOM 136 CH2 TRP A 10 4.520 -7.377 -3.506 1.00 0.00 C ATOM 0 H TRP A 10 2.172 -0.873 -1.957 1.00 0.00 H new ATOM 0 HA TRP A 10 4.166 -2.661 -0.744 1.00 0.00 H new ATOM 0 HB2 TRP A 10 3.639 -1.167 -3.366 1.00 0.00 H new ATOM 0 HB3 TRP A 10 5.150 -2.024 -3.134 1.00 0.00 H new ATOM 0 HD1 TRP A 10 1.402 -2.600 -3.532 1.00 0.00 H new ATOM 0 HE1 TRP A 10 0.933 -5.097 -4.000 1.00 0.00 H new ATOM 0 HE3 TRP A 10 6.091 -4.453 -2.724 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 2.434 -7.562 -4.010 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 6.545 -6.876 -2.969 1.00 0.00 H new ATOM 0 HH2 TRP A 10 4.724 -8.432 -3.612 1.00 0.00 H new ATOM 147 N ARG A 11 5.144 0.376 -1.521 1.00 0.00 N ATOM 148 CA ARG A 11 6.162 1.402 -1.157 1.00 0.00 C ATOM 149 C ARG A 11 5.601 2.360 -0.103 1.00 0.00 C ATOM 150 O ARG A 11 5.860 3.546 -0.128 1.00 0.00 O ATOM 151 CB ARG A 11 6.465 2.143 -2.461 1.00 0.00 C ATOM 152 CG ARG A 11 5.185 2.788 -3.006 1.00 0.00 C ATOM 153 CD ARG A 11 5.115 2.581 -4.524 1.00 0.00 C ATOM 154 NE ARG A 11 4.365 1.307 -4.716 1.00 0.00 N ATOM 155 CZ ARG A 11 4.177 0.831 -5.918 1.00 0.00 C ATOM 156 NH1 ARG A 11 4.650 1.466 -6.958 1.00 0.00 N ATOM 157 NH2 ARG A 11 3.518 -0.282 -6.081 1.00 0.00 N ATOM 0 H ARG A 11 4.529 0.635 -2.292 1.00 0.00 H new ATOM 0 HA ARG A 11 7.060 0.957 -0.727 1.00 0.00 H new ATOM 0 HB2 ARG A 11 7.222 2.908 -2.287 1.00 0.00 H new ATOM 0 HB3 ARG A 11 6.875 1.450 -3.196 1.00 0.00 H new ATOM 0 HG2 ARG A 11 4.311 2.347 -2.527 1.00 0.00 H new ATOM 0 HG3 ARG A 11 5.173 3.853 -2.772 1.00 0.00 H new ATOM 0 HD2 ARG A 11 4.607 3.413 -5.011 1.00 0.00 H new ATOM 0 HD3 ARG A 11 6.113 2.519 -4.958 1.00 0.00 H new ATOM 0 HE ARG A 11 3.998 0.806 -3.907 1.00 0.00 H new ATOM 0 HH11 ARG A 11 5.168 2.336 -6.832 1.00 0.00 H new ATOM 0 HH12 ARG A 11 4.501 1.092 -7.895 1.00 0.00 H new ATOM 0 HH21 ARG A 11 3.150 -0.780 -5.271 1.00 0.00 H new ATOM 0 HH22 ARG A 11 3.371 -0.655 -7.019 1.00 0.00 H new ATOM 171 N CYS A 12 4.838 1.852 0.825 1.00 0.00 N ATOM 172 CA CYS A 12 4.265 2.734 1.881 1.00 0.00 C ATOM 173 C CYS A 12 5.164 2.723 3.118 1.00 0.00 C ATOM 174 O CYS A 12 5.137 3.630 3.927 1.00 0.00 O ATOM 175 CB CYS A 12 2.901 2.128 2.208 1.00 0.00 C ATOM 176 SG CYS A 12 2.232 2.927 3.688 1.00 0.00 S ATOM 0 H CYS A 12 4.587 0.866 0.898 1.00 0.00 H new ATOM 0 HA CYS A 12 4.182 3.770 1.554 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.219 2.263 1.368 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.997 1.055 2.372 1.00 0.00 H new ATOM 181 N ARG A 13 5.962 1.701 3.274 1.00 0.00 N ATOM 182 CA ARG A 13 6.862 1.631 4.460 1.00 0.00 C ATOM 183 C ARG A 13 8.289 1.288 4.023 1.00 0.00 C ATOM 184 O ARG A 13 9.253 1.802 4.554 1.00 0.00 O ATOM 185 CB ARG A 13 6.280 0.518 5.335 1.00 0.00 C ATOM 186 CG ARG A 13 6.642 -0.849 4.746 1.00 0.00 C ATOM 187 CD ARG A 13 5.854 -1.943 5.471 1.00 0.00 C ATOM 188 NE ARG A 13 6.760 -2.422 6.552 1.00 0.00 N ATOM 189 CZ ARG A 13 7.724 -3.262 6.280 1.00 0.00 C ATOM 190 NH1 ARG A 13 7.913 -3.674 5.056 1.00 0.00 N ATOM 191 NH2 ARG A 13 8.503 -3.689 7.237 1.00 0.00 N ATOM 0 H ARG A 13 6.029 0.912 2.631 1.00 0.00 H new ATOM 0 HA ARG A 13 6.917 2.579 4.994 1.00 0.00 H new ATOM 0 HB2 ARG A 13 6.668 0.601 6.350 1.00 0.00 H new ATOM 0 HB3 ARG A 13 5.197 0.622 5.398 1.00 0.00 H new ATOM 0 HG2 ARG A 13 6.416 -0.869 3.680 1.00 0.00 H new ATOM 0 HG3 ARG A 13 7.712 -1.029 4.848 1.00 0.00 H new ATOM 0 HD2 ARG A 13 4.923 -1.552 5.881 1.00 0.00 H new ATOM 0 HD3 ARG A 13 5.588 -2.753 4.792 1.00 0.00 H new ATOM 0 HE ARG A 13 6.628 -2.093 7.508 1.00 0.00 H new ATOM 0 HH11 ARG A 13 7.307 -3.340 4.306 1.00 0.00 H new ATOM 0 HH12 ARG A 13 8.667 -4.329 4.849 1.00 0.00 H new ATOM 0 HH21 ARG A 13 8.359 -3.367 8.194 1.00 0.00 H new ATOM 0 HH22 ARG A 13 9.256 -4.344 7.028 1.00 0.00 H new TER 205 ARG A 13