USER MOD reduce.3.24.130724 H: found=0, std=0, add=90, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 87 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 Set 1.1: A 7 CYS SG : rot -79:sc= -1.78! USER MOD Set 1.2: A 10 CYS SG : rot -74:sc= 0.215 USER MOD Set 1.3: A 15 HIS : no HE2:sc= -1.57 K(o=-1.9,f=-2.4!) USER MOD Set 1.4: A 20 CYS SG : rot 81:sc= 1.25 USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 SER OG : rot 80:sc= 0.344 USER MOD Single : A 19 GLN : amide:sc= -0.114 X(o=-0.11,f=-0.37) USER MOD ----------------------------------------------------------------- ATOM 85 N CYS A 7 3.157 -2.694 -1.714 1.00 0.27 N ATOM 86 CA CYS A 7 1.974 -3.105 -0.991 1.00 0.20 C ATOM 87 C CYS A 7 1.418 -4.401 -1.575 1.00 0.16 C ATOM 88 O CYS A 7 0.674 -4.389 -2.557 1.00 0.18 O ATOM 89 CB CYS A 7 0.937 -1.997 -1.073 1.00 0.19 C ATOM 90 SG CYS A 7 -0.197 -1.950 0.315 1.00 0.25 S ATOM 0 HA CYS A 7 2.229 -3.288 0.053 1.00 0.20 H new ATOM 0 HB2 CYS A 7 1.451 -1.038 -1.141 1.00 0.19 H new ATOM 0 HB3 CYS A 7 0.364 -2.118 -1.992 1.00 0.19 H new ATOM 0 HG CYS A 7 -1.110 -2.863 0.161 1.00 0.25 H new ATOM 95 N PHE A 8 1.754 -5.510 -0.936 1.00 0.17 N ATOM 96 CA PHE A 8 1.443 -6.835 -1.460 1.00 0.19 C ATOM 97 C PHE A 8 -0.052 -7.158 -1.409 1.00 0.20 C ATOM 98 O PHE A 8 -0.517 -8.046 -2.119 1.00 0.32 O ATOM 99 CB PHE A 8 2.242 -7.902 -0.697 1.00 0.23 C ATOM 100 CG PHE A 8 2.171 -7.776 0.803 1.00 0.28 C ATOM 101 CD1 PHE A 8 1.084 -8.269 1.505 1.00 0.33 C ATOM 102 CD2 PHE A 8 3.196 -7.166 1.509 1.00 0.36 C ATOM 103 CE1 PHE A 8 1.019 -8.156 2.880 1.00 0.42 C ATOM 104 CE2 PHE A 8 3.136 -7.050 2.884 1.00 0.45 C ATOM 105 CZ PHE A 8 2.046 -7.547 3.571 1.00 0.47 C ATOM 0 H PHE A 8 2.248 -5.520 -0.044 1.00 0.17 H new ATOM 0 HA PHE A 8 1.731 -6.838 -2.511 1.00 0.19 H new ATOM 0 HB2 PHE A 8 1.876 -8.888 -0.985 1.00 0.23 H new ATOM 0 HB3 PHE A 8 3.286 -7.847 -1.005 1.00 0.23 H new ATOM 0 HD1 PHE A 8 0.277 -8.748 0.971 1.00 0.33 H new ATOM 0 HD2 PHE A 8 4.052 -6.777 0.978 1.00 0.36 H new ATOM 0 HE1 PHE A 8 0.164 -8.544 3.414 1.00 0.42 H new ATOM 0 HE2 PHE A 8 3.941 -6.571 3.422 1.00 0.45 H new ATOM 0 HZ PHE A 8 1.998 -7.459 4.646 1.00 0.47 H new ATOM 115 N ARG A 9 -0.808 -6.437 -0.588 1.00 0.18 N ATOM 116 CA ARG A 9 -2.231 -6.737 -0.431 1.00 0.23 C ATOM 117 C ARG A 9 -3.049 -6.250 -1.620 1.00 0.32 C ATOM 118 O ARG A 9 -3.966 -6.936 -2.067 1.00 0.83 O ATOM 119 CB ARG A 9 -2.797 -6.142 0.859 1.00 0.33 C ATOM 120 CG ARG A 9 -3.068 -7.183 1.935 1.00 0.58 C ATOM 121 CD ARG A 9 -3.850 -6.593 3.098 1.00 1.27 C ATOM 122 NE ARG A 9 -5.124 -6.014 2.663 1.00 1.70 N ATOM 123 CZ ARG A 9 -5.967 -5.367 3.470 1.00 2.64 C ATOM 124 NH1 ARG A 9 -5.686 -5.231 4.762 1.00 3.38 N ATOM 125 NH2 ARG A 9 -7.092 -4.859 2.980 1.00 3.24 N ATOM 0 H ARG A 9 -0.470 -5.654 -0.029 1.00 0.18 H new ATOM 0 HA ARG A 9 -2.309 -7.823 -0.378 1.00 0.23 H new ATOM 0 HB2 ARG A 9 -2.097 -5.402 1.247 1.00 0.33 H new ATOM 0 HB3 ARG A 9 -3.724 -5.615 0.632 1.00 0.33 H new ATOM 0 HG2 ARG A 9 -3.626 -8.015 1.505 1.00 0.58 H new ATOM 0 HG3 ARG A 9 -2.123 -7.587 2.298 1.00 0.58 H new ATOM 0 HD2 ARG A 9 -4.039 -7.369 3.840 1.00 1.27 H new ATOM 0 HD3 ARG A 9 -3.250 -5.825 3.586 1.00 1.27 H new ATOM 0 HE ARG A 9 -5.383 -6.112 1.681 1.00 1.70 H new ATOM 0 HH11 ARG A 9 -4.823 -5.622 5.140 1.00 3.38 H new ATOM 0 HH12 ARG A 9 -6.333 -4.736 5.375 1.00 3.38 H new ATOM 0 HH21 ARG A 9 -7.310 -4.964 1.989 1.00 3.24 H new ATOM 0 HH22 ARG A 9 -7.738 -4.364 3.595 1.00 3.24 H new ATOM 139 N CYS A 10 -2.727 -5.074 -2.134 1.00 0.20 N ATOM 140 CA CYS A 10 -3.488 -4.515 -3.242 1.00 0.17 C ATOM 141 C CYS A 10 -2.724 -4.655 -4.555 1.00 0.16 C ATOM 142 O CYS A 10 -3.303 -4.561 -5.637 1.00 0.23 O ATOM 143 CB CYS A 10 -3.817 -3.046 -2.974 1.00 0.21 C ATOM 144 SG CYS A 10 -2.366 -2.007 -2.693 1.00 0.16 S ATOM 0 H CYS A 10 -1.954 -4.494 -1.808 1.00 0.20 H new ATOM 0 HA CYS A 10 -4.420 -5.074 -3.329 1.00 0.17 H new ATOM 0 HB2 CYS A 10 -4.377 -2.649 -3.821 1.00 0.21 H new ATOM 0 HB3 CYS A 10 -4.470 -2.984 -2.103 1.00 0.21 H new ATOM 0 HG CYS A 10 -1.878 -2.253 -1.513 1.00 0.16 H new ATOM 149 N GLY A 11 -1.421 -4.882 -4.452 1.00 0.14 N ATOM 150 CA GLY A 11 -0.591 -4.984 -5.634 1.00 0.19 C ATOM 151 C GLY A 11 0.027 -3.651 -6.004 1.00 0.19 C ATOM 152 O GLY A 11 0.786 -3.552 -6.968 1.00 0.25 O ATOM 0 H GLY A 11 -0.924 -4.997 -3.569 1.00 0.14 H new ATOM 0 HA2 GLY A 11 0.199 -5.715 -5.462 1.00 0.19 H new ATOM 0 HA3 GLY A 11 -1.189 -5.351 -6.468 1.00 0.19 H new ATOM 156 N GLY A 12 -0.302 -2.622 -5.232 1.00 0.16 N ATOM 157 CA GLY A 12 0.242 -1.304 -5.473 1.00 0.17 C ATOM 158 C GLY A 12 1.490 -1.059 -4.658 1.00 0.16 C ATOM 159 O GLY A 12 2.132 -2.002 -4.206 1.00 0.38 O ATOM 0 H GLY A 12 -0.941 -2.681 -4.439 1.00 0.16 H new ATOM 0 HA2 GLY A 12 0.471 -1.193 -6.533 1.00 0.17 H new ATOM 0 HA3 GLY A 12 -0.507 -0.551 -5.228 1.00 0.17 H new ATOM 163 N MET A 13 1.833 0.200 -4.469 1.00 0.18 N ATOM 164 CA MET A 13 2.980 0.570 -3.654 1.00 0.20 C ATOM 165 C MET A 13 2.729 1.924 -3.007 1.00 0.22 C ATOM 166 O MET A 13 1.734 2.580 -3.314 1.00 0.42 O ATOM 167 CB MET A 13 4.255 0.614 -4.507 1.00 0.32 C ATOM 168 CG MET A 13 4.260 1.710 -5.564 1.00 1.26 C ATOM 169 SD MET A 13 5.828 1.811 -6.450 1.00 1.77 S ATOM 170 CE MET A 13 5.452 3.097 -7.640 1.00 2.87 C ATOM 0 H MET A 13 1.331 0.992 -4.871 1.00 0.18 H new ATOM 0 HA MET A 13 3.118 -0.179 -2.875 1.00 0.20 H new ATOM 0 HB2 MET A 13 5.114 0.754 -3.850 1.00 0.32 H new ATOM 0 HB3 MET A 13 4.383 -0.350 -4.999 1.00 0.32 H new ATOM 0 HG2 MET A 13 3.456 1.527 -6.276 1.00 1.26 H new ATOM 0 HG3 MET A 13 4.053 2.669 -5.089 1.00 1.26 H new ATOM 0 HE1 MET A 13 6.325 3.279 -8.267 1.00 2.87 H new ATOM 0 HE2 MET A 13 4.616 2.782 -8.264 1.00 2.87 H new ATOM 0 HE3 MET A 13 5.187 4.014 -7.113 1.00 2.87 H new ATOM 180 N GLY A 14 3.598 2.326 -2.089 1.00 0.17 N ATOM 181 CA GLY A 14 3.486 3.651 -1.510 1.00 0.21 C ATOM 182 C GLY A 14 2.819 3.641 -0.153 1.00 0.19 C ATOM 183 O GLY A 14 2.990 4.570 0.638 1.00 0.34 O ATOM 0 H GLY A 14 4.373 1.764 -1.737 1.00 0.17 H new ATOM 0 HA2 GLY A 14 4.480 4.088 -1.418 1.00 0.21 H new ATOM 0 HA3 GLY A 14 2.918 4.291 -2.185 1.00 0.21 H new ATOM 187 N HIS A 15 2.061 2.592 0.124 1.00 0.14 N ATOM 188 CA HIS A 15 1.380 2.467 1.402 1.00 0.16 C ATOM 189 C HIS A 15 1.529 1.053 1.938 1.00 0.20 C ATOM 190 O HIS A 15 1.970 0.153 1.222 1.00 0.22 O ATOM 191 CB HIS A 15 -0.104 2.866 1.287 1.00 0.15 C ATOM 192 CG HIS A 15 -0.976 1.955 0.459 1.00 0.13 C ATOM 193 ND1 HIS A 15 -0.860 1.780 -0.905 1.00 0.14 N ATOM 194 CD2 HIS A 15 -2.037 1.197 0.841 1.00 0.13 C ATOM 195 CE1 HIS A 15 -1.837 0.940 -1.295 1.00 0.14 C ATOM 196 NE2 HIS A 15 -2.579 0.557 -0.268 1.00 0.14 N ATOM 0 H HIS A 15 1.902 1.816 -0.518 1.00 0.14 H new ATOM 0 HA HIS A 15 1.846 3.155 2.108 1.00 0.16 H new ATOM 0 HB2 HIS A 15 -0.523 2.921 2.292 1.00 0.15 H new ATOM 0 HB3 HIS A 15 -0.157 3.869 0.864 1.00 0.15 H new ATOM 0 HD1 HIS A 15 -0.160 2.210 -1.509 1.00 0.14 H new ATOM 0 HD2 HIS A 15 -2.404 1.105 1.853 1.00 0.13 H new ATOM 0 HE1 HIS A 15 -1.995 0.620 -2.314 1.00 0.14 H new ATOM 204 N TRP A 16 1.184 0.871 3.202 1.00 0.27 N ATOM 205 CA TRP A 16 1.293 -0.425 3.843 1.00 0.36 C ATOM 206 C TRP A 16 0.003 -1.212 3.649 1.00 0.25 C ATOM 207 O TRP A 16 -1.084 -0.641 3.540 1.00 0.21 O ATOM 208 CB TRP A 16 1.612 -0.258 5.336 1.00 0.54 C ATOM 209 CG TRP A 16 1.703 -1.557 6.083 1.00 1.00 C ATOM 210 CD1 TRP A 16 0.750 -2.097 6.895 1.00 1.48 C ATOM 211 CD2 TRP A 16 2.799 -2.483 6.081 1.00 1.43 C ATOM 212 NE1 TRP A 16 1.177 -3.304 7.388 1.00 1.93 N ATOM 213 CE2 TRP A 16 2.433 -3.562 6.908 1.00 1.88 C ATOM 214 CE3 TRP A 16 4.052 -2.509 5.460 1.00 1.77 C ATOM 215 CZ2 TRP A 16 3.273 -4.651 7.129 1.00 2.39 C ATOM 216 CZ3 TRP A 16 4.884 -3.590 5.682 1.00 2.34 C ATOM 217 CH2 TRP A 16 4.491 -4.647 6.508 1.00 2.56 C ATOM 0 H TRP A 16 0.824 1.610 3.806 1.00 0.27 H new ATOM 0 HA TRP A 16 2.110 -0.981 3.382 1.00 0.36 H new ATOM 0 HB2 TRP A 16 2.556 0.277 5.439 1.00 0.54 H new ATOM 0 HB3 TRP A 16 0.842 0.362 5.796 1.00 0.54 H new ATOM 0 HD1 TRP A 16 -0.203 -1.641 7.118 1.00 1.48 H new ATOM 0 HE1 TRP A 16 0.645 -3.911 8.011 1.00 1.93 H new ATOM 0 HE3 TRP A 16 4.364 -1.698 4.818 1.00 1.77 H new ATOM 0 HZ2 TRP A 16 2.973 -5.469 7.768 1.00 2.39 H new ATOM 0 HZ3 TRP A 16 5.855 -3.619 5.209 1.00 2.34 H new ATOM 0 HH2 TRP A 16 5.164 -5.478 6.659 1.00 2.56 H new ATOM 228 N ALA A 17 0.162 -2.531 3.587 1.00 0.32 N ATOM 229 CA ALA A 17 -0.905 -3.468 3.247 1.00 0.43 C ATOM 230 C ALA A 17 -2.190 -3.265 4.047 1.00 0.43 C ATOM 231 O ALA A 17 -3.271 -3.568 3.555 1.00 0.59 O ATOM 232 CB ALA A 17 -0.398 -4.887 3.429 1.00 0.56 C ATOM 0 H ALA A 17 1.054 -2.988 3.776 1.00 0.32 H new ATOM 0 HA ALA A 17 -1.170 -3.278 2.207 1.00 0.43 H new ATOM 0 HB1 ALA A 17 -1.190 -5.592 3.177 1.00 0.56 H new ATOM 0 HB2 ALA A 17 0.458 -5.054 2.775 1.00 0.56 H new ATOM 0 HB3 ALA A 17 -0.097 -5.036 4.466 1.00 0.56 H new ATOM 238 N SER A 18 -2.084 -2.764 5.267 1.00 0.41 N ATOM 239 CA SER A 18 -3.259 -2.594 6.114 1.00 0.54 C ATOM 240 C SER A 18 -4.013 -1.306 5.781 1.00 0.47 C ATOM 241 O SER A 18 -5.086 -1.048 6.332 1.00 0.59 O ATOM 242 CB SER A 18 -2.842 -2.593 7.584 1.00 0.72 C ATOM 243 OG SER A 18 -2.034 -3.721 7.879 1.00 1.47 O ATOM 0 H SER A 18 -1.205 -2.469 5.693 1.00 0.41 H new ATOM 0 HA SER A 18 -3.933 -3.430 5.926 1.00 0.54 H new ATOM 0 HB2 SER A 18 -2.294 -1.678 7.811 1.00 0.72 H new ATOM 0 HB3 SER A 18 -3.728 -2.599 8.218 1.00 0.72 H new ATOM 0 HG SER A 18 -1.115 -3.552 7.583 1.00 1.47 H new ATOM 249 N GLN A 19 -3.468 -0.507 4.870 1.00 0.35 N ATOM 250 CA GLN A 19 -4.046 0.792 4.556 1.00 0.32 C ATOM 251 C GLN A 19 -4.602 0.839 3.136 1.00 0.25 C ATOM 252 O GLN A 19 -4.790 1.919 2.574 1.00 0.29 O ATOM 253 CB GLN A 19 -2.997 1.894 4.740 1.00 0.38 C ATOM 254 CG GLN A 19 -2.480 2.018 6.163 1.00 0.53 C ATOM 255 CD GLN A 19 -3.581 2.338 7.153 1.00 1.46 C ATOM 256 OE1 GLN A 19 -4.183 1.442 7.741 1.00 2.15 O ATOM 257 NE2 GLN A 19 -3.867 3.616 7.329 1.00 2.28 N ATOM 0 H GLN A 19 -2.629 -0.736 4.338 1.00 0.35 H new ATOM 0 HA GLN A 19 -4.875 0.957 5.244 1.00 0.32 H new ATOM 0 HB2 GLN A 19 -2.157 1.697 4.074 1.00 0.38 H new ATOM 0 HB3 GLN A 19 -3.428 2.848 4.436 1.00 0.38 H new ATOM 0 HG2 GLN A 19 -1.995 1.086 6.453 1.00 0.53 H new ATOM 0 HG3 GLN A 19 -1.721 2.799 6.204 1.00 0.53 H new ATOM 0 HE21 GLN A 19 -3.344 4.330 6.822 1.00 2.28 H new ATOM 0 HE22 GLN A 19 -4.611 3.888 7.972 1.00 2.28 H new ATOM 266 N CYS A 20 -4.859 -0.324 2.553 1.00 0.28 N ATOM 267 CA CYS A 20 -5.430 -0.383 1.215 1.00 0.34 C ATOM 268 C CYS A 20 -6.870 0.131 1.229 1.00 0.49 C ATOM 269 O CYS A 20 -7.629 -0.159 2.157 1.00 0.56 O ATOM 270 CB CYS A 20 -5.415 -1.818 0.691 1.00 0.49 C ATOM 271 SG CYS A 20 -3.799 -2.616 0.727 1.00 0.34 S ATOM 0 H CYS A 20 -4.683 -1.233 2.982 1.00 0.28 H new ATOM 0 HA CYS A 20 -4.826 0.246 0.561 1.00 0.34 H new ATOM 0 HB2 CYS A 20 -6.112 -2.413 1.281 1.00 0.49 H new ATOM 0 HB3 CYS A 20 -5.783 -1.820 -0.335 1.00 0.49 H new ATOM 0 HG CYS A 20 -3.557 -3.051 1.928 1.00 0.34 H new