USER MOD reduce.3.24.130724 H: found=0, std=0, add=101, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 102 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 11 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 GLN : amide:sc= -0.196 K(o=-0.2,f=-2.3!) USER MOD Single : A 13 MET CE :methyl 156:sc= -0.189 (180deg=-0.918) USER MOD Single : A 16 SER OG : rot 180:sc= 0.073 USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 109 N CYS A 7 -9.260 -0.562 -1.567 1.00 0.00 N ATOM 110 CA CYS A 7 -7.946 -1.141 -1.824 1.00 0.00 C ATOM 111 C CYS A 7 -7.588 -2.174 -0.754 1.00 0.00 C ATOM 112 O CYS A 7 -7.200 -1.813 0.357 1.00 0.00 O ATOM 113 CB CYS A 7 -6.883 -0.042 -1.859 1.00 0.00 C ATOM 114 SG CYS A 7 -6.817 0.882 -3.428 1.00 0.00 S ATOM 0 HA CYS A 7 -7.978 -1.641 -2.792 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -7.073 0.658 -1.046 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -5.907 -0.490 -1.672 1.00 0.00 H new ATOM 119 N PRO A 8 -7.718 -3.478 -1.067 1.00 0.00 N ATOM 120 CA PRO A 8 -7.406 -4.548 -0.116 1.00 0.00 C ATOM 121 C PRO A 8 -5.980 -4.466 0.411 1.00 0.00 C ATOM 122 O PRO A 8 -5.301 -3.450 0.255 1.00 0.00 O ATOM 123 CB PRO A 8 -7.595 -5.839 -0.924 1.00 0.00 C ATOM 124 CG PRO A 8 -7.646 -5.415 -2.354 1.00 0.00 C ATOM 125 CD PRO A 8 -8.177 -4.011 -2.359 1.00 0.00 C ATOM 0 HA PRO A 8 -8.044 -4.487 0.766 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -6.773 -6.534 -0.750 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -8.512 -6.352 -0.634 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -6.656 -5.458 -2.808 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -8.291 -6.076 -2.933 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -7.784 -3.434 -3.196 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -9.264 -3.991 -2.441 1.00 0.00 H new ATOM 133 N ASP A 9 -5.534 -5.549 1.037 1.00 0.00 N ATOM 134 CA ASP A 9 -4.188 -5.613 1.594 1.00 0.00 C ATOM 135 C ASP A 9 -3.138 -5.467 0.496 1.00 0.00 C ATOM 136 O ASP A 9 -3.091 -6.264 -0.442 1.00 0.00 O ATOM 137 CB ASP A 9 -3.984 -6.934 2.338 1.00 0.00 C ATOM 138 CG ASP A 9 -4.406 -8.134 1.513 1.00 0.00 C ATOM 139 OD1 ASP A 9 -5.617 -8.274 1.243 1.00 0.00 O ATOM 140 OD2 ASP A 9 -3.525 -8.935 1.136 1.00 0.00 O ATOM 0 H ASP A 9 -6.086 -6.396 1.172 1.00 0.00 H new ATOM 0 HA ASP A 9 -4.072 -4.787 2.296 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -2.934 -7.036 2.611 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -4.554 -6.916 3.267 1.00 0.00 H new ATOM 145 N GLY A 10 -2.300 -4.445 0.620 1.00 0.00 N ATOM 146 CA GLY A 10 -1.263 -4.213 -0.367 1.00 0.00 C ATOM 147 C GLY A 10 -1.424 -2.882 -1.078 1.00 0.00 C ATOM 148 O GLY A 10 -0.450 -2.314 -1.572 1.00 0.00 O ATOM 0 H GLY A 10 -2.320 -3.773 1.387 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.289 -4.245 0.120 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.279 -5.018 -1.102 1.00 0.00 H new ATOM 152 N MET A 11 -2.656 -2.382 -1.127 1.00 0.00 N ATOM 153 CA MET A 11 -2.937 -1.110 -1.782 1.00 0.00 C ATOM 154 C MET A 11 -3.508 -0.103 -0.789 1.00 0.00 C ATOM 155 O MET A 11 -4.420 -0.417 -0.025 1.00 0.00 O ATOM 156 CB MET A 11 -3.916 -1.315 -2.939 1.00 0.00 C ATOM 157 CG MET A 11 -3.242 -1.691 -4.248 1.00 0.00 C ATOM 158 SD MET A 11 -4.322 -2.635 -5.340 1.00 0.00 S ATOM 159 CE MET A 11 -3.244 -2.884 -6.749 1.00 0.00 C ATOM 0 H MET A 11 -3.473 -2.838 -0.722 1.00 0.00 H new ATOM 0 HA MET A 11 -2.000 -0.715 -2.174 1.00 0.00 H new ATOM 0 HB2 MET A 11 -4.626 -2.096 -2.668 1.00 0.00 H new ATOM 0 HB3 MET A 11 -4.489 -0.400 -3.085 1.00 0.00 H new ATOM 0 HG2 MET A 11 -2.918 -0.784 -4.759 1.00 0.00 H new ATOM 0 HG3 MET A 11 -2.346 -2.275 -4.036 1.00 0.00 H new ATOM 0 HE1 MET A 11 -3.771 -3.455 -7.514 1.00 0.00 H new ATOM 0 HE2 MET A 11 -2.949 -1.917 -7.157 1.00 0.00 H new ATOM 0 HE3 MET A 11 -2.355 -3.432 -6.435 1.00 0.00 H new ATOM 169 N GLN A 12 -2.963 1.108 -0.806 1.00 0.00 N ATOM 170 CA GLN A 12 -3.417 2.162 0.092 1.00 0.00 C ATOM 171 C GLN A 12 -3.551 3.489 -0.648 1.00 0.00 C ATOM 172 O GLN A 12 -2.750 3.805 -1.528 1.00 0.00 O ATOM 173 CB GLN A 12 -2.447 2.317 1.265 1.00 0.00 C ATOM 174 CG GLN A 12 -2.785 1.432 2.455 1.00 0.00 C ATOM 175 CD GLN A 12 -2.267 1.994 3.763 1.00 0.00 C ATOM 176 OE1 GLN A 12 -1.905 3.167 3.850 1.00 0.00 O ATOM 177 NE2 GLN A 12 -2.230 1.156 4.793 1.00 0.00 N ATOM 0 H GLN A 12 -2.206 1.384 -1.432 1.00 0.00 H new ATOM 0 HA GLN A 12 -4.397 1.878 0.475 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -1.438 2.084 0.925 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -2.442 3.358 1.587 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -3.866 1.312 2.518 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -2.362 0.440 2.297 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -2.540 0.191 4.677 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -1.892 1.477 5.700 1.00 0.00 H new ATOM 186 N MET A 13 -4.570 4.263 -0.287 1.00 0.00 N ATOM 187 CA MET A 13 -4.809 5.555 -0.917 1.00 0.00 C ATOM 188 C MET A 13 -4.001 6.652 -0.232 1.00 0.00 C ATOM 189 O MET A 13 -4.032 6.789 0.991 1.00 0.00 O ATOM 190 CB MET A 13 -6.298 5.901 -0.873 1.00 0.00 C ATOM 191 CG MET A 13 -6.751 6.789 -2.020 1.00 0.00 C ATOM 192 SD MET A 13 -8.536 7.041 -2.041 1.00 0.00 S ATOM 193 CE MET A 13 -8.832 7.515 -0.340 1.00 0.00 C ATOM 0 H MET A 13 -5.243 4.017 0.439 1.00 0.00 H new ATOM 0 HA MET A 13 -4.489 5.488 -1.957 1.00 0.00 H new ATOM 0 HB2 MET A 13 -6.877 4.978 -0.889 1.00 0.00 H new ATOM 0 HB3 MET A 13 -6.519 6.400 0.071 1.00 0.00 H new ATOM 0 HG2 MET A 13 -6.253 7.755 -1.945 1.00 0.00 H new ATOM 0 HG3 MET A 13 -6.440 6.343 -2.965 1.00 0.00 H new ATOM 0 HE1 MET A 13 -9.751 8.098 -0.279 1.00 0.00 H new ATOM 0 HE2 MET A 13 -8.929 6.621 0.275 1.00 0.00 H new ATOM 0 HE3 MET A 13 -7.997 8.115 0.021 1.00 0.00 H new ATOM 203 N LEU A 14 -3.275 7.431 -1.028 1.00 0.00 N ATOM 204 CA LEU A 14 -2.459 8.517 -0.498 1.00 0.00 C ATOM 205 C LEU A 14 -3.272 9.802 -0.379 1.00 0.00 C ATOM 206 O LEU A 14 -4.446 9.841 -0.744 1.00 0.00 O ATOM 207 CB LEU A 14 -1.241 8.751 -1.396 1.00 0.00 C ATOM 208 CG LEU A 14 -0.547 7.481 -1.889 1.00 0.00 C ATOM 209 CD1 LEU A 14 0.609 7.831 -2.814 1.00 0.00 C ATOM 210 CD2 LEU A 14 -0.057 6.652 -0.712 1.00 0.00 C ATOM 0 H LEU A 14 -3.235 7.330 -2.042 1.00 0.00 H new ATOM 0 HA LEU A 14 -2.120 8.231 0.498 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -1.554 9.335 -2.261 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.516 9.354 -0.849 1.00 0.00 H new ATOM 0 HG LEU A 14 -1.269 6.888 -2.450 1.00 0.00 H new ATOM 0 HD11 LEU A 14 1.092 6.915 -3.156 1.00 0.00 H new ATOM 0 HD12 LEU A 14 0.232 8.385 -3.674 1.00 0.00 H new ATOM 0 HD13 LEU A 14 1.333 8.444 -2.276 1.00 0.00 H new ATOM 0 HD21 LEU A 14 0.434 5.752 -1.081 1.00 0.00 H new ATOM 0 HD22 LEU A 14 0.651 7.237 -0.124 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.904 6.372 -0.086 1.00 0.00 H new ATOM 222 N ARG A 15 -2.638 10.851 0.135 1.00 0.00 N ATOM 223 CA ARG A 15 -3.303 12.138 0.301 1.00 0.00 C ATOM 224 C ARG A 15 -3.774 12.687 -1.041 1.00 0.00 C ATOM 225 O ARG A 15 -4.777 13.396 -1.117 1.00 0.00 O ATOM 226 CB ARG A 15 -2.361 13.139 0.973 1.00 0.00 C ATOM 227 CG ARG A 15 -1.034 13.304 0.251 1.00 0.00 C ATOM 228 CD ARG A 15 -0.166 14.361 0.916 1.00 0.00 C ATOM 229 NE ARG A 15 0.061 14.071 2.329 1.00 0.00 N ATOM 230 CZ ARG A 15 0.788 14.842 3.136 1.00 0.00 C ATOM 231 NH1 ARG A 15 1.356 15.949 2.673 1.00 0.00 N ATOM 232 NH2 ARG A 15 0.945 14.507 4.409 1.00 0.00 N ATOM 0 H ARG A 15 -1.666 10.835 0.443 1.00 0.00 H new ATOM 0 HA ARG A 15 -4.176 11.987 0.936 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -2.856 14.108 1.032 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -2.171 12.816 1.996 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -0.504 12.351 0.239 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -1.215 13.581 -0.787 1.00 0.00 H new ATOM 0 HD2 ARG A 15 0.792 14.421 0.400 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -0.643 15.336 0.818 1.00 0.00 H new ATOM 0 HE ARG A 15 -0.362 13.229 2.721 1.00 0.00 H new ATOM 0 HH11 ARG A 15 1.237 16.213 1.695 1.00 0.00 H new ATOM 0 HH12 ARG A 15 1.912 16.536 3.295 1.00 0.00 H new ATOM 0 HH21 ARG A 15 0.509 13.659 4.771 1.00 0.00 H new ATOM 0 HH22 ARG A 15 1.502 15.098 5.027 1.00 0.00 H new ATOM 246 N SER A 16 -3.043 12.354 -2.101 1.00 0.00 N ATOM 247 CA SER A 16 -3.386 12.812 -3.440 1.00 0.00 C ATOM 248 C SER A 16 -4.694 12.187 -3.912 1.00 0.00 C ATOM 249 O SER A 16 -5.476 12.818 -4.622 1.00 0.00 O ATOM 250 CB SER A 16 -2.262 12.473 -4.422 1.00 0.00 C ATOM 251 OG SER A 16 -1.024 12.330 -3.748 1.00 0.00 O ATOM 0 H SER A 16 -2.209 11.768 -2.057 1.00 0.00 H new ATOM 0 HA SER A 16 -3.514 13.894 -3.404 1.00 0.00 H new ATOM 0 HB2 SER A 16 -2.502 11.550 -4.950 1.00 0.00 H new ATOM 0 HB3 SER A 16 -2.182 13.258 -5.174 1.00 0.00 H new ATOM 0 HG SER A 16 -0.322 12.112 -4.396 1.00 0.00 H new ATOM 257 N GLY A 17 -4.926 10.940 -3.511 1.00 0.00 N ATOM 258 CA GLY A 17 -6.143 10.250 -3.901 1.00 0.00 C ATOM 259 C GLY A 17 -5.864 8.939 -4.612 1.00 0.00 C ATOM 260 O GLY A 17 -6.671 8.012 -4.558 1.00 0.00 O ATOM 0 H GLY A 17 -4.294 10.396 -2.924 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -6.748 10.058 -3.015 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -6.730 10.896 -4.554 1.00 0.00 H new ATOM 264 N GLN A 18 -4.718 8.864 -5.280 1.00 0.00 N ATOM 265 CA GLN A 18 -4.334 7.658 -6.005 1.00 0.00 C ATOM 266 C GLN A 18 -3.983 6.531 -5.040 1.00 0.00 C ATOM 267 O GLN A 18 -3.425 6.767 -3.969 1.00 0.00 O ATOM 268 CB GLN A 18 -3.145 7.946 -6.924 1.00 0.00 C ATOM 269 CG GLN A 18 -3.341 9.166 -7.809 1.00 0.00 C ATOM 270 CD GLN A 18 -3.657 8.799 -9.246 1.00 0.00 C ATOM 271 OE1 GLN A 18 -4.794 8.935 -9.698 1.00 0.00 O ATOM 272 NE2 GLN A 18 -2.650 8.329 -9.972 1.00 0.00 N ATOM 0 H GLN A 18 -4.039 9.623 -5.335 1.00 0.00 H new ATOM 0 HA GLN A 18 -5.184 7.343 -6.610 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -2.252 8.089 -6.315 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -2.965 7.075 -7.555 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -4.150 9.776 -7.407 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -2.439 9.777 -7.784 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -1.723 8.233 -9.557 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -2.803 8.064 -10.945 1.00 0.00 H new ATOM 281 N CYS A 19 -4.315 5.303 -5.428 1.00 0.00 N ATOM 282 CA CYS A 19 -4.035 4.137 -4.597 1.00 0.00 C ATOM 283 C CYS A 19 -2.769 3.428 -5.066 1.00 0.00 C ATOM 284 O CYS A 19 -2.763 2.773 -6.107 1.00 0.00 O ATOM 285 CB CYS A 19 -5.219 3.169 -4.623 1.00 0.00 C ATOM 286 SG CYS A 19 -5.666 2.496 -2.990 1.00 0.00 S ATOM 0 H CYS A 19 -4.778 5.090 -6.312 1.00 0.00 H new ATOM 0 HA CYS A 19 -3.880 4.479 -3.574 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -6.085 3.682 -5.042 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -4.984 2.342 -5.293 1.00 0.00 H new ATOM 291 N VAL A 20 -1.698 3.564 -4.291 1.00 0.00 N ATOM 292 CA VAL A 20 -0.426 2.936 -4.626 1.00 0.00 C ATOM 293 C VAL A 20 -0.220 1.651 -3.831 1.00 0.00 C ATOM 294 O VAL A 20 -0.822 1.460 -2.774 1.00 0.00 O ATOM 295 CB VAL A 20 0.757 3.890 -4.366 1.00 0.00 C ATOM 296 CG1 VAL A 20 0.844 4.251 -2.890 1.00 0.00 C ATOM 297 CG2 VAL A 20 2.060 3.271 -4.849 1.00 0.00 C ATOM 0 H VAL A 20 -1.686 4.104 -3.426 1.00 0.00 H new ATOM 0 HA VAL A 20 -0.460 2.697 -5.689 1.00 0.00 H new ATOM 0 HB VAL A 20 0.587 4.808 -4.929 1.00 0.00 H new ATOM 0 HG11 VAL A 20 1.686 4.925 -2.729 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -0.078 4.742 -2.581 1.00 0.00 H new ATOM 0 HG13 VAL A 20 0.987 3.345 -2.302 1.00 0.00 H new ATOM 0 HG21 VAL A 20 2.883 3.959 -4.657 1.00 0.00 H new ATOM 0 HG22 VAL A 20 2.237 2.336 -4.318 1.00 0.00 H new ATOM 0 HG23 VAL A 20 1.994 3.074 -5.919 1.00 0.00 H new ATOM 307 N ALA A 21 0.634 0.773 -4.346 1.00 0.00 N ATOM 308 CA ALA A 21 0.920 -0.494 -3.684 1.00 0.00 C ATOM 309 C ALA A 21 2.058 -0.346 -2.681 1.00 0.00 C ATOM 310 O ALA A 21 2.960 0.472 -2.866 1.00 0.00 O ATOM 311 CB ALA A 21 1.257 -1.563 -4.714 1.00 0.00 C ATOM 0 H ALA A 21 1.140 0.916 -5.220 1.00 0.00 H new ATOM 0 HA ALA A 21 0.028 -0.799 -3.138 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.468 -2.504 -4.206 1.00 0.00 H new ATOM 0 HB2 ALA A 21 0.412 -1.697 -5.389 1.00 0.00 H new ATOM 0 HB3 ALA A 21 2.132 -1.255 -5.285 1.00 0.00 H new