USER MOD reduce.3.24.130724 H: found=0, std=0, add=106, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 106 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 : B 10 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 36 N PRO B 9 3.362 4.021 -0.995 1.00 0.00 N ATOM 37 CA PRO B 9 2.985 3.127 0.115 1.00 0.00 C ATOM 38 C PRO B 9 3.116 1.652 -0.254 1.00 0.00 C ATOM 39 O PRO B 9 2.726 1.231 -1.340 1.00 0.00 O ATOM 40 CB PRO B 9 1.575 3.553 0.532 1.00 0.00 C ATOM 41 CG PRO B 9 1.031 4.319 -0.660 1.00 0.00 C ATOM 42 CD PRO B 9 2.281 4.973 -1.215 1.00 0.00 C ATOM 0 HA PRO B 9 3.664 3.223 0.962 1.00 0.00 H new ATOM 0 HB2 PRO B 9 0.953 2.688 0.763 1.00 0.00 H new ATOM 0 HB3 PRO B 9 1.599 4.177 1.425 1.00 0.00 H new ATOM 0 HG2 PRO B 9 0.559 3.659 -1.388 1.00 0.00 H new ATOM 0 HG3 PRO B 9 0.283 5.055 -0.365 1.00 0.00 H new ATOM 0 HD2 PRO B 9 2.167 5.196 -2.276 1.00 0.00 H new ATOM 0 HD3 PRO B 9 2.484 5.918 -0.711 1.00 0.00 H new ATOM 50 N SER B 10 3.681 0.898 0.699 1.00 0.00 N ATOM 51 CA SER B 10 4.424 -0.347 0.501 1.00 0.00 C ATOM 52 C SER B 10 3.709 -1.562 -0.066 1.00 0.00 C ATOM 53 O SER B 10 4.318 -2.617 -0.129 1.00 0.00 O ATOM 54 CB SER B 10 5.218 -0.695 1.769 1.00 0.00 C ATOM 55 OG SER B 10 6.289 0.210 1.916 1.00 0.00 O ATOM 0 H SER B 10 3.627 1.158 1.684 1.00 0.00 H new ATOM 0 HA SER B 10 5.079 -0.098 -0.334 1.00 0.00 H new ATOM 0 HB2 SER B 10 4.567 -0.650 2.642 1.00 0.00 H new ATOM 0 HB3 SER B 10 5.596 -1.715 1.706 1.00 0.00 H new ATOM 0 HG SER B 10 6.795 -0.011 2.726 1.00 0.00 H new ATOM 61 N GLY B 11 2.456 -1.460 -0.478 1.00 0.00 N ATOM 62 CA GLY B 11 1.668 -2.599 -0.930 1.00 0.00 C ATOM 63 C GLY B 11 1.087 -3.380 0.245 1.00 0.00 C ATOM 64 O GLY B 11 -0.107 -3.654 0.200 1.00 0.00 O ATOM 0 H GLY B 11 1.950 -0.575 -0.509 1.00 0.00 H new ATOM 0 HA2 GLY B 11 0.859 -2.251 -1.572 1.00 0.00 H new ATOM 0 HA3 GLY B 11 2.292 -3.258 -1.533 1.00 0.00 H new ATOM 68 N ALA B 12 1.874 -3.743 1.281 1.00 0.00 N ATOM 69 CA ALA B 12 1.333 -4.186 2.561 1.00 0.00 C ATOM 70 C ALA B 12 0.481 -3.077 3.175 1.00 0.00 C ATOM 71 O ALA B 12 -0.433 -3.378 3.936 1.00 0.00 O ATOM 72 CB ALA B 12 2.470 -4.550 3.508 1.00 0.00 C ATOM 0 H ALA B 12 2.893 -3.734 1.243 1.00 0.00 H new ATOM 0 HA ALA B 12 0.711 -5.066 2.399 1.00 0.00 H new ATOM 0 HB1 ALA B 12 2.058 -4.880 4.462 1.00 0.00 H new ATOM 0 HB2 ALA B 12 3.064 -5.353 3.072 1.00 0.00 H new ATOM 0 HB3 ALA B 12 3.103 -3.677 3.669 1.00 0.00 H new ATOM 78 N GLU B 13 0.780 -1.805 2.845 1.00 0.00 N ATOM 79 CA GLU B 13 -0.028 -0.673 3.167 1.00 0.00 C ATOM 80 C GLU B 13 -1.329 -0.823 2.382 1.00 0.00 C ATOM 81 O GLU B 13 -2.372 -0.880 3.016 1.00 0.00 O ATOM 82 CB GLU B 13 0.765 0.594 2.827 1.00 0.00 C ATOM 83 CG GLU B 13 0.263 1.797 3.631 1.00 0.00 C ATOM 84 CD GLU B 13 0.689 1.732 5.100 1.00 0.00 C ATOM 85 OE1 GLU B 13 1.893 1.958 5.352 1.00 0.00 O ATOM 86 OE2 GLU B 13 -0.195 1.457 5.941 1.00 0.00 O ATOM 0 H GLU B 13 1.625 -1.558 2.330 1.00 0.00 H new ATOM 0 HA GLU B 13 -0.282 -0.602 4.225 1.00 0.00 H new ATOM 0 HB2 GLU B 13 1.822 0.431 3.035 1.00 0.00 H new ATOM 0 HB3 GLU B 13 0.679 0.805 1.761 1.00 0.00 H new ATOM 0 HG2 GLU B 13 0.645 2.715 3.184 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -0.824 1.843 3.572 1.00 0.00 H new ATOM 93 N ARG B 14 -1.294 -0.890 1.036 1.00 0.00 N ATOM 94 CA ARG B 14 -2.497 -1.073 0.231 1.00 0.00 C ATOM 95 C ARG B 14 -3.396 -2.237 0.718 1.00 0.00 C ATOM 96 O ARG B 14 -4.616 -2.100 0.748 1.00 0.00 O ATOM 97 CB ARG B 14 -2.162 -1.206 -1.242 1.00 0.00 C ATOM 98 CG ARG B 14 -1.234 -0.107 -1.809 1.00 0.00 C ATOM 99 CD ARG B 14 -1.129 -0.189 -3.331 1.00 0.00 C ATOM 100 NE ARG B 14 -2.378 -0.680 -3.933 1.00 0.00 N ATOM 101 CZ ARG B 14 -3.443 0.029 -4.331 1.00 0.00 C ATOM 102 NH1 ARG B 14 -3.654 1.256 -3.854 1.00 0.00 N ATOM 103 NH2 ARG B 14 -4.310 -0.482 -5.211 1.00 0.00 N ATOM 0 H ARG B 14 -0.435 -0.819 0.490 1.00 0.00 H new ATOM 0 HA ARG B 14 -3.088 -0.167 0.365 1.00 0.00 H new ATOM 0 HB2 ARG B 14 -1.692 -2.176 -1.405 1.00 0.00 H new ATOM 0 HB3 ARG B 14 -3.092 -1.203 -1.811 1.00 0.00 H new ATOM 0 HG2 ARG B 14 -1.613 0.874 -1.522 1.00 0.00 H new ATOM 0 HG3 ARG B 14 -0.241 -0.206 -1.369 1.00 0.00 H new ATOM 0 HD2 ARG B 14 -0.893 0.796 -3.734 1.00 0.00 H new ATOM 0 HD3 ARG B 14 -0.307 -0.851 -3.605 1.00 0.00 H new ATOM 0 HE ARG B 14 -2.442 -1.690 -4.064 1.00 0.00 H new ATOM 0 HH11 ARG B 14 -3.003 1.661 -3.182 1.00 0.00 H new ATOM 0 HH12 ARG B 14 -4.467 1.790 -4.162 1.00 0.00 H new ATOM 0 HH21 ARG B 14 -4.164 -1.419 -5.586 1.00 0.00 H new ATOM 0 HH22 ARG B 14 -5.118 0.066 -5.508 1.00 0.00 H new ATOM 117 N ARG B 15 -2.807 -3.380 1.101 1.00 0.00 N ATOM 118 CA ARG B 15 -3.438 -4.481 1.816 1.00 0.00 C ATOM 119 C ARG B 15 -3.975 -4.181 3.232 1.00 0.00 C ATOM 120 O ARG B 15 -5.005 -4.740 3.602 1.00 0.00 O ATOM 121 CB ARG B 15 -2.417 -5.632 1.893 1.00 0.00 C ATOM 122 CG ARG B 15 -2.895 -6.837 1.078 1.00 0.00 C ATOM 123 CD ARG B 15 -2.107 -7.122 -0.199 1.00 0.00 C ATOM 124 NE ARG B 15 -1.627 -5.963 -0.957 1.00 0.00 N ATOM 125 CZ ARG B 15 -1.958 -5.569 -2.192 1.00 0.00 C ATOM 126 NH1 ARG B 15 -2.833 -6.211 -2.971 1.00 0.00 N ATOM 127 NH2 ARG B 15 -1.366 -4.468 -2.648 1.00 0.00 N ATOM 0 H ARG B 15 -1.823 -3.563 0.905 1.00 0.00 H new ATOM 0 HA ARG B 15 -4.334 -4.724 1.245 1.00 0.00 H new ATOM 0 HB2 ARG B 15 -1.451 -5.293 1.518 1.00 0.00 H new ATOM 0 HB3 ARG B 15 -2.270 -5.925 2.933 1.00 0.00 H new ATOM 0 HG2 ARG B 15 -2.856 -7.722 1.713 1.00 0.00 H new ATOM 0 HG3 ARG B 15 -3.941 -6.682 0.812 1.00 0.00 H new ATOM 0 HD2 ARG B 15 -1.245 -7.735 0.064 1.00 0.00 H new ATOM 0 HD3 ARG B 15 -2.735 -7.721 -0.858 1.00 0.00 H new ATOM 0 HE ARG B 15 -0.946 -5.375 -0.476 1.00 0.00 H new ATOM 0 HH11 ARG B 15 -3.293 -7.056 -2.632 1.00 0.00 H new ATOM 0 HH12 ARG B 15 -3.041 -5.856 -3.905 1.00 0.00 H new ATOM 0 HH21 ARG B 15 -0.696 -3.969 -2.062 1.00 0.00 H new ATOM 0 HH22 ARG B 15 -1.582 -4.123 -3.583 1.00 0.00 H new ATOM 141 N ARG B 16 -3.312 -3.322 4.021 1.00 0.00 N ATOM 142 CA ARG B 16 -3.756 -2.880 5.355 1.00 0.00 C ATOM 143 C ARG B 16 -4.959 -1.926 5.280 1.00 0.00 C ATOM 144 O ARG B 16 -5.764 -1.876 6.206 1.00 0.00 O ATOM 145 CB ARG B 16 -2.615 -2.136 6.081 1.00 0.00 C ATOM 146 CG ARG B 16 -1.795 -3.040 7.009 1.00 0.00 C ATOM 147 CD ARG B 16 -0.519 -2.366 7.541 1.00 0.00 C ATOM 148 NE ARG B 16 0.539 -2.196 6.524 1.00 0.00 N ATOM 149 CZ ARG B 16 1.812 -1.877 6.809 1.00 0.00 C ATOM 150 NH1 ARG B 16 2.162 -1.507 8.044 1.00 0.00 N ATOM 151 NH2 ARG B 16 2.756 -1.924 5.865 1.00 0.00 N ATOM 0 H ARG B 16 -2.425 -2.902 3.742 1.00 0.00 H new ATOM 0 HA ARG B 16 -4.045 -3.780 5.897 1.00 0.00 H new ATOM 0 HB2 ARG B 16 -1.951 -1.691 5.340 1.00 0.00 H new ATOM 0 HB3 ARG B 16 -3.037 -1.317 6.663 1.00 0.00 H new ATOM 0 HG2 ARG B 16 -2.416 -3.343 7.852 1.00 0.00 H new ATOM 0 HG3 ARG B 16 -1.521 -3.948 6.472 1.00 0.00 H new ATOM 0 HD2 ARG B 16 -0.779 -1.388 7.947 1.00 0.00 H new ATOM 0 HD3 ARG B 16 -0.124 -2.959 8.366 1.00 0.00 H new ATOM 0 HE ARG B 16 0.287 -2.329 5.545 1.00 0.00 H new ATOM 0 HH11 ARG B 16 1.459 -1.465 8.782 1.00 0.00 H new ATOM 0 HH12 ARG B 16 3.132 -1.267 8.249 1.00 0.00 H new ATOM 0 HH21 ARG B 16 2.514 -2.205 4.915 1.00 0.00 H new ATOM 0 HH22 ARG B 16 3.719 -1.679 6.094 1.00 0.00 H new ATOM 165 N ARG B 17 -5.073 -1.176 4.180 1.00 0.00 N ATOM 166 CA ARG B 17 -6.080 -0.123 3.973 1.00 0.00 C ATOM 167 C ARG B 17 -7.481 -0.751 3.897 1.00 0.00 C ATOM 168 O ARG B 17 -8.477 -0.208 4.364 1.00 0.00 O ATOM 169 CB ARG B 17 -5.788 0.655 2.677 1.00 0.00 C ATOM 170 CG ARG B 17 -5.175 2.051 2.921 1.00 0.00 C ATOM 171 CD ARG B 17 -3.652 1.958 3.045 1.00 0.00 C ATOM 172 NE ARG B 17 -2.933 2.971 2.261 1.00 0.00 N ATOM 173 CZ ARG B 17 -2.450 4.157 2.649 1.00 0.00 C ATOM 174 NH1 ARG B 17 -2.564 4.576 3.909 1.00 0.00 N ATOM 175 NH2 ARG B 17 -1.844 4.926 1.741 1.00 0.00 N ATOM 0 H ARG B 17 -4.448 -1.286 3.381 1.00 0.00 H new ATOM 0 HA ARG B 17 -6.038 0.570 4.813 1.00 0.00 H new ATOM 0 HB2 ARG B 17 -5.107 0.071 2.058 1.00 0.00 H new ATOM 0 HB3 ARG B 17 -6.714 0.767 2.114 1.00 0.00 H new ATOM 0 HG2 ARG B 17 -5.438 2.718 2.100 1.00 0.00 H new ATOM 0 HG3 ARG B 17 -5.593 2.484 3.830 1.00 0.00 H new ATOM 0 HD2 ARG B 17 -3.375 2.059 4.094 1.00 0.00 H new ATOM 0 HD3 ARG B 17 -3.330 0.967 2.724 1.00 0.00 H new ATOM 0 HE ARG B 17 -2.780 2.737 1.280 1.00 0.00 H new ATOM 0 HH11 ARG B 17 -3.028 3.988 4.602 1.00 0.00 H new ATOM 0 HH12 ARG B 17 -2.188 5.484 4.180 1.00 0.00 H new ATOM 0 HH21 ARG B 17 -1.758 4.605 0.777 1.00 0.00 H new ATOM 0 HH22 ARG B 17 -1.467 5.834 2.012 1.00 0.00 H new ATOM 189 N ARG B 18 -7.484 -1.925 3.278 1.00 0.00 N ATOM 190 CA ARG B 18 -8.528 -2.927 3.106 1.00 0.00 C ATOM 191 C ARG B 18 -8.929 -3.555 4.435 1.00 0.00 C ATOM 192 O ARG B 18 -10.109 -3.651 4.765 1.00 0.00 O ATOM 193 CB ARG B 18 -7.967 -3.906 2.046 1.00 0.00 C ATOM 194 CG ARG B 18 -7.982 -5.436 2.199 1.00 0.00 C ATOM 195 CD ARG B 18 -7.083 -6.102 1.123 1.00 0.00 C ATOM 196 NE ARG B 18 -7.051 -5.322 -0.130 1.00 0.00 N ATOM 197 CZ ARG B 18 -6.713 -5.695 -1.368 1.00 0.00 C ATOM 198 NH1 ARG B 18 -6.218 -6.905 -1.629 1.00 0.00 N ATOM 199 NH2 ARG B 18 -6.884 -4.815 -2.359 1.00 0.00 N ATOM 0 H ARG B 18 -6.629 -2.240 2.819 1.00 0.00 H new ATOM 0 HA ARG B 18 -9.472 -2.514 2.752 1.00 0.00 H new ATOM 0 HB2 ARG B 18 -8.496 -3.687 1.118 1.00 0.00 H new ATOM 0 HB3 ARG B 18 -6.925 -3.625 1.893 1.00 0.00 H new ATOM 0 HG2 ARG B 18 -7.632 -5.711 3.194 1.00 0.00 H new ATOM 0 HG3 ARG B 18 -9.003 -5.806 2.107 1.00 0.00 H new ATOM 0 HD2 ARG B 18 -6.070 -6.207 1.511 1.00 0.00 H new ATOM 0 HD3 ARG B 18 -7.450 -7.107 0.915 1.00 0.00 H new ATOM 0 HE ARG B 18 -7.331 -4.346 -0.036 1.00 0.00 H new ATOM 0 HH11 ARG B 18 -6.088 -7.577 -0.873 1.00 0.00 H new ATOM 0 HH12 ARG B 18 -5.970 -7.159 -2.585 1.00 0.00 H new ATOM 0 HH21 ARG B 18 -7.263 -3.889 -2.159 1.00 0.00 H new ATOM 0 HH22 ARG B 18 -6.636 -5.069 -3.315 1.00 0.00 H new ATOM 213 N ALA B 19 -7.914 -3.976 5.180 1.00 0.00 N ATOM 214 CA ALA B 19 -7.996 -4.585 6.492 1.00 0.00 C ATOM 215 C ALA B 19 -8.374 -3.621 7.635 1.00 0.00 C ATOM 216 O ALA B 19 -8.611 -4.084 8.749 1.00 0.00 O ATOM 217 CB ALA B 19 -6.638 -5.270 6.719 1.00 0.00 C ATOM 0 H ALA B 19 -6.950 -3.893 4.857 1.00 0.00 H new ATOM 0 HA ALA B 19 -8.821 -5.297 6.512 1.00 0.00 H new ATOM 0 HB1 ALA B 19 -6.632 -5.752 7.697 1.00 0.00 H new ATOM 0 HB2 ALA B 19 -6.474 -6.019 5.944 1.00 0.00 H new ATOM 0 HB3 ALA B 19 -5.843 -4.525 6.677 1.00 0.00 H new ATOM 223 N ALA B 20 -8.437 -2.305 7.385 1.00 0.00 N ATOM 224 CA ALA B 20 -9.096 -1.354 8.283 1.00 0.00 C ATOM 225 C ALA B 20 -10.616 -1.344 8.076 1.00 0.00 C ATOM 226 O ALA B 20 -11.372 -1.152 9.028 1.00 0.00 O ATOM 227 CB ALA B 20 -8.595 0.064 7.976 1.00 0.00 C ATOM 0 H ALA B 20 -8.032 -1.873 6.554 1.00 0.00 H new ATOM 0 HA ALA B 20 -8.865 -1.657 9.304 1.00 0.00 H new ATOM 0 HB1 ALA B 20 -9.083 0.775 8.643 1.00 0.00 H new ATOM 0 HB2 ALA B 20 -7.516 0.109 8.125 1.00 0.00 H new ATOM 0 HB3 ALA B 20 -8.829 0.317 6.942 1.00 0.00 H new ATOM 233 N ALA B 21 -11.042 -1.549 6.825 1.00 0.00 N ATOM 234 CA ALA B 21 -12.311 -1.086 6.297 1.00 0.00 C ATOM 235 C ALA B 21 -13.376 -2.158 6.011 1.00 0.00 C ATOM 236 O ALA B 21 -14.563 -1.857 6.132 1.00 0.00 O ATOM 237 CB ALA B 21 -11.941 -0.341 5.013 1.00 0.00 C ATOM 0 H ALA B 21 -10.488 -2.059 6.137 1.00 0.00 H new ATOM 0 HA ALA B 21 -12.799 -0.477 7.058 1.00 0.00 H new ATOM 0 HB1 ALA B 21 -12.845 0.046 4.543 1.00 0.00 H new ATOM 0 HB2 ALA B 21 -11.274 0.487 5.252 1.00 0.00 H new ATOM 0 HB3 ALA B 21 -11.440 -1.024 4.327 1.00 0.00 H new