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= -0.129 X(o=-0.13,f=0) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 GLN :FLIP amide:sc= -0.21 F(o=-0.97,f=-0.21) USER MOD ----------------------------------------------------------------- ATOM 109 N CYS A 7 -8.080 -0.069 -3.155 1.00 0.00 N ATOM 110 CA CYS A 7 -6.812 -0.365 -2.497 1.00 0.00 C ATOM 111 C CYS A 7 -7.045 -1.018 -1.136 1.00 0.00 C ATOM 112 O CYS A 7 -7.074 -0.341 -0.110 1.00 0.00 O ATOM 113 CB CYS A 7 -5.991 0.914 -2.327 1.00 0.00 C ATOM 114 SG CYS A 7 -5.164 1.473 -3.850 1.00 0.00 S ATOM 0 HA CYS A 7 -6.259 -1.063 -3.126 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -6.646 1.709 -1.969 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -5.238 0.750 -1.556 1.00 0.00 H new ATOM 119 N PRO A 8 -7.217 -2.352 -1.110 1.00 0.00 N ATOM 120 CA PRO A 8 -7.451 -3.093 0.133 1.00 0.00 C ATOM 121 C PRO A 8 -6.346 -2.872 1.158 1.00 0.00 C ATOM 122 O PRO A 8 -5.551 -1.939 1.042 1.00 0.00 O ATOM 123 CB PRO A 8 -7.481 -4.564 -0.305 1.00 0.00 C ATOM 124 CG PRO A 8 -6.919 -4.587 -1.687 1.00 0.00 C ATOM 125 CD PRO A 8 -7.201 -3.239 -2.283 1.00 0.00 C ATOM 0 HA PRO A 8 -8.369 -2.767 0.621 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -6.890 -5.185 0.368 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -8.498 -4.956 -0.290 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -5.848 -4.786 -1.667 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -7.379 -5.377 -2.280 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -6.433 -2.946 -2.999 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -8.153 -3.224 -2.813 1.00 0.00 H new ATOM 133 N ASP A 9 -6.304 -3.742 2.161 1.00 0.00 N ATOM 134 CA ASP A 9 -5.297 -3.650 3.213 1.00 0.00 C ATOM 135 C ASP A 9 -3.891 -3.774 2.633 1.00 0.00 C ATOM 136 O ASP A 9 -3.527 -4.810 2.080 1.00 0.00 O ATOM 137 CB ASP A 9 -5.526 -4.737 4.264 1.00 0.00 C ATOM 138 CG ASP A 9 -6.422 -4.269 5.394 1.00 0.00 C ATOM 139 OD1 ASP A 9 -7.659 -4.290 5.219 1.00 0.00 O ATOM 140 OD2 ASP A 9 -5.888 -3.882 6.453 1.00 0.00 O ATOM 0 H ASP A 9 -6.956 -4.519 2.268 1.00 0.00 H new ATOM 0 HA ASP A 9 -5.390 -2.672 3.686 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -5.972 -5.610 3.788 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -4.566 -5.052 4.672 1.00 0.00 H new ATOM 145 N GLY A 10 -3.107 -2.708 2.765 1.00 0.00 N ATOM 146 CA GLY A 10 -1.751 -2.719 2.249 1.00 0.00 C ATOM 147 C GLY A 10 -1.484 -1.570 1.295 1.00 0.00 C ATOM 148 O GLY A 10 -0.350 -1.106 1.175 1.00 0.00 O ATOM 0 H GLY A 10 -3.386 -1.839 3.219 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.049 -2.667 3.081 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.568 -3.663 1.736 1.00 0.00 H new ATOM 152 N MET A 11 -2.530 -1.112 0.616 1.00 0.00 N ATOM 153 CA MET A 11 -2.403 -0.012 -0.333 1.00 0.00 C ATOM 154 C MET A 11 -3.176 1.212 0.147 1.00 0.00 C ATOM 155 O MET A 11 -4.364 1.127 0.459 1.00 0.00 O ATOM 156 CB MET A 11 -2.909 -0.439 -1.712 1.00 0.00 C ATOM 157 CG MET A 11 -1.834 -1.063 -2.587 1.00 0.00 C ATOM 158 SD MET A 11 -2.461 -2.417 -3.598 1.00 0.00 S ATOM 159 CE MET A 11 -1.744 -3.828 -2.758 1.00 0.00 C ATOM 0 H MET A 11 -3.475 -1.485 0.705 1.00 0.00 H new ATOM 0 HA MET A 11 -1.348 0.251 -0.406 1.00 0.00 H new ATOM 0 HB2 MET A 11 -3.723 -1.153 -1.586 1.00 0.00 H new ATOM 0 HB3 MET A 11 -3.323 0.430 -2.223 1.00 0.00 H new ATOM 0 HG2 MET A 11 -1.409 -0.297 -3.236 1.00 0.00 H new ATOM 0 HG3 MET A 11 -1.025 -1.431 -1.956 1.00 0.00 H new ATOM 0 HE1 MET A 11 -2.042 -4.745 -3.267 1.00 0.00 H new ATOM 0 HE2 MET A 11 -0.657 -3.744 -2.768 1.00 0.00 H new ATOM 0 HE3 MET A 11 -2.096 -3.855 -1.727 1.00 0.00 H new ATOM 169 N GLN A 12 -2.492 2.351 0.206 1.00 0.00 N ATOM 170 CA GLN A 12 -3.113 3.594 0.650 1.00 0.00 C ATOM 171 C GLN A 12 -2.964 4.683 -0.408 1.00 0.00 C ATOM 172 O GLN A 12 -1.862 4.950 -0.887 1.00 0.00 O ATOM 173 CB GLN A 12 -2.491 4.058 1.966 1.00 0.00 C ATOM 174 CG GLN A 12 -0.974 4.132 1.929 1.00 0.00 C ATOM 175 CD GLN A 12 -0.410 5.074 2.976 1.00 0.00 C ATOM 176 OE1 GLN A 12 0.521 5.833 2.707 1.00 0.00 O ATOM 177 NE2 GLN A 12 -0.974 5.030 4.177 1.00 0.00 N ATOM 0 H GLN A 12 -1.508 2.438 -0.048 1.00 0.00 H new ATOM 0 HA GLN A 12 -4.175 3.405 0.806 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -2.888 5.041 2.219 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -2.794 3.377 2.761 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -0.561 3.135 2.083 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -0.654 4.460 0.940 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -1.744 4.385 4.356 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -0.638 5.641 4.921 1.00 0.00 H new ATOM 186 N MET A 13 -4.080 5.308 -0.766 1.00 0.00 N ATOM 187 CA MET A 13 -4.072 6.370 -1.767 1.00 0.00 C ATOM 188 C MET A 13 -3.259 7.567 -1.285 1.00 0.00 C ATOM 189 O MET A 13 -3.186 7.838 -0.088 1.00 0.00 O ATOM 190 CB MET A 13 -5.503 6.807 -2.087 1.00 0.00 C ATOM 191 CG MET A 13 -6.258 7.346 -0.882 1.00 0.00 C ATOM 192 SD MET A 13 -8.023 6.984 -0.950 1.00 0.00 S ATOM 193 CE MET A 13 -8.036 5.266 -0.447 1.00 0.00 C ATOM 0 H MET A 13 -5.000 5.099 -0.379 1.00 0.00 H new ATOM 0 HA MET A 13 -3.607 5.979 -2.672 1.00 0.00 H new ATOM 0 HB2 MET A 13 -5.475 7.574 -2.861 1.00 0.00 H new ATOM 0 HB3 MET A 13 -6.050 5.959 -2.498 1.00 0.00 H new ATOM 0 HG2 MET A 13 -5.838 6.916 0.027 1.00 0.00 H new ATOM 0 HG3 MET A 13 -6.114 8.425 -0.821 1.00 0.00 H new ATOM 0 HE1 MET A 13 -9.062 4.897 -0.440 1.00 0.00 H new ATOM 0 HE2 MET A 13 -7.443 4.677 -1.147 1.00 0.00 H new ATOM 0 HE3 MET A 13 -7.611 5.176 0.553 1.00 0.00 H new ATOM 203 N LEU A 14 -2.648 8.278 -2.227 1.00 0.00 N ATOM 204 CA LEU A 14 -1.839 9.446 -1.899 1.00 0.00 C ATOM 205 C LEU A 14 -2.586 10.734 -2.225 1.00 0.00 C ATOM 206 O LEU A 14 -3.626 10.711 -2.886 1.00 0.00 O ATOM 207 CB LEU A 14 -0.514 9.406 -2.660 1.00 0.00 C ATOM 208 CG LEU A 14 0.252 8.085 -2.560 1.00 0.00 C ATOM 209 CD1 LEU A 14 1.109 7.869 -3.798 1.00 0.00 C ATOM 210 CD2 LEU A 14 1.110 8.062 -1.304 1.00 0.00 C ATOM 0 H LEU A 14 -2.698 8.066 -3.223 1.00 0.00 H new ATOM 0 HA LEU A 14 -1.636 9.426 -0.828 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.710 9.616 -3.711 1.00 0.00 H new ATOM 0 HB3 LEU A 14 0.125 10.208 -2.289 1.00 0.00 H new ATOM 0 HG LEU A 14 -0.470 7.271 -2.498 1.00 0.00 H new ATOM 0 HD11 LEU A 14 1.646 6.925 -3.709 1.00 0.00 H new ATOM 0 HD12 LEU A 14 0.471 7.841 -4.682 1.00 0.00 H new ATOM 0 HD13 LEU A 14 1.825 8.686 -3.892 1.00 0.00 H new ATOM 0 HD21 LEU A 14 1.648 7.116 -1.248 1.00 0.00 H new ATOM 0 HD22 LEU A 14 1.825 8.884 -1.336 1.00 0.00 H new ATOM 0 HD23 LEU A 14 0.473 8.169 -0.426 1.00 0.00 H new ATOM 222 N ARG A 15 -2.052 11.858 -1.758 1.00 0.00 N ATOM 223 CA ARG A 15 -2.668 13.156 -1.999 1.00 0.00 C ATOM 224 C ARG A 15 -2.758 13.445 -3.495 1.00 0.00 C ATOM 225 O ARG A 15 -3.677 14.125 -3.952 1.00 0.00 O ATOM 226 CB ARG A 15 -1.872 14.260 -1.301 1.00 0.00 C ATOM 227 CG ARG A 15 -0.413 14.316 -1.721 1.00 0.00 C ATOM 228 CD ARG A 15 0.384 15.266 -0.843 1.00 0.00 C ATOM 229 NE ARG A 15 0.163 15.013 0.579 1.00 0.00 N ATOM 230 CZ ARG A 15 0.446 15.890 1.541 1.00 0.00 C ATOM 231 NH1 ARG A 15 0.962 17.074 1.239 1.00 0.00 N ATOM 232 NH2 ARG A 15 0.213 15.578 2.810 1.00 0.00 N ATOM 0 H ARG A 15 -1.193 11.895 -1.210 1.00 0.00 H new ATOM 0 HA ARG A 15 -3.678 13.133 -1.590 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -2.339 15.222 -1.512 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -1.926 14.109 -0.223 1.00 0.00 H new ATOM 0 HG2 ARG A 15 0.021 13.318 -1.666 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -0.345 14.636 -2.761 1.00 0.00 H new ATOM 0 HD2 ARG A 15 1.445 15.164 -1.069 1.00 0.00 H new ATOM 0 HD3 ARG A 15 0.106 16.294 -1.076 1.00 0.00 H new ATOM 0 HE ARG A 15 -0.231 14.112 0.851 1.00 0.00 H new ATOM 0 HH11 ARG A 15 1.144 17.318 0.265 1.00 0.00 H new ATOM 0 HH12 ARG A 15 1.176 17.741 1.980 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -0.182 14.668 3.047 1.00 0.00 H new ATOM 0 HH22 ARG A 15 0.429 16.248 3.548 1.00 0.00 H new ATOM 246 N SER A 16 -1.797 12.925 -4.252 1.00 0.00 N ATOM 247 CA SER A 16 -1.767 13.127 -5.696 1.00 0.00 C ATOM 248 C SER A 16 -2.884 12.342 -6.377 1.00 0.00 C ATOM 249 O SER A 16 -3.429 12.776 -7.393 1.00 0.00 O ATOM 250 CB SER A 16 -0.411 12.705 -6.263 1.00 0.00 C ATOM 251 OG SER A 16 0.509 13.784 -6.244 1.00 0.00 O ATOM 0 H SER A 16 -1.029 12.361 -3.889 1.00 0.00 H new ATOM 0 HA SER A 16 -1.920 14.188 -5.894 1.00 0.00 H new ATOM 0 HB2 SER A 16 -0.013 11.874 -5.681 1.00 0.00 H new ATOM 0 HB3 SER A 16 -0.536 12.348 -7.285 1.00 0.00 H new ATOM 0 HG SER A 16 1.368 13.488 -6.610 1.00 0.00 H new ATOM 257 N GLY A 17 -3.218 11.187 -5.814 1.00 0.00 N ATOM 258 CA GLY A 17 -4.268 10.361 -6.381 1.00 0.00 C ATOM 259 C GLY A 17 -3.849 8.911 -6.528 1.00 0.00 C ATOM 260 O GLY A 17 -4.685 8.008 -6.475 1.00 0.00 O ATOM 0 H GLY A 17 -2.780 10.807 -4.975 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -5.153 10.418 -5.747 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -4.549 10.756 -7.357 1.00 0.00 H new ATOM 264 N GLN A 18 -2.553 8.686 -6.715 1.00 0.00 N ATOM 265 CA GLN A 18 -2.024 7.336 -6.870 1.00 0.00 C ATOM 266 C GLN A 18 -2.237 6.518 -5.600 1.00 0.00 C ATOM 267 O GLN A 18 -2.849 6.990 -4.642 1.00 0.00 O ATOM 268 CB GLN A 18 -0.536 7.385 -7.218 1.00 0.00 C ATOM 269 CG GLN A 18 -0.233 8.164 -8.488 1.00 0.00 C ATOM 270 CD GLN A 18 -0.808 7.506 -9.726 1.00 0.00 C ATOM 271 OE1 GLN A 18 -2.112 7.655 -9.926 1.00 0.00 O flip ATOM 272 NE2 GLN A 18 -0.087 6.868 -10.496 1.00 0.00 N flip ATOM 0 H GLN A 18 -1.849 9.422 -6.763 1.00 0.00 H new ATOM 0 HA GLN A 18 -2.563 6.853 -7.685 1.00 0.00 H new ATOM 0 HB2 GLN A 18 0.008 7.835 -6.387 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -0.164 6.367 -7.329 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -0.636 9.172 -8.396 1.00 0.00 H new ATOM 0 HG3 GLN A 18 0.847 8.262 -8.601 1.00 0.00 H new ATOM 0 HE21 GLN A 18 0.911 6.779 -10.304 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -0.488 6.430 -11.325 1.00 0.00 H new ATOM 281 N CYS A 19 -1.724 5.293 -5.599 1.00 0.00 N ATOM 282 CA CYS A 19 -1.855 4.409 -4.446 1.00 0.00 C ATOM 283 C CYS A 19 -0.534 3.708 -4.144 1.00 0.00 C ATOM 284 O CYS A 19 -0.067 2.881 -4.926 1.00 0.00 O ATOM 285 CB CYS A 19 -2.952 3.372 -4.694 1.00 0.00 C ATOM 286 SG CYS A 19 -3.933 2.959 -3.216 1.00 0.00 S ATOM 0 H CYS A 19 -1.213 4.889 -6.384 1.00 0.00 H new ATOM 0 HA CYS A 19 -2.128 5.017 -3.583 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -3.622 3.746 -5.469 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.495 2.461 -5.080 1.00 0.00 H new ATOM 291 N VAL A 20 0.061 4.046 -3.004 1.00 0.00 N ATOM 292 CA VAL A 20 1.327 3.447 -2.600 1.00 0.00 C ATOM 293 C VAL A 20 1.108 2.338 -1.575 1.00 0.00 C ATOM 294 O VAL A 20 0.188 2.405 -0.759 1.00 0.00 O ATOM 295 CB VAL A 20 2.282 4.502 -2.008 1.00 0.00 C ATOM 296 CG1 VAL A 20 1.680 5.134 -0.760 1.00 0.00 C ATOM 297 CG2 VAL A 20 3.639 3.888 -1.701 1.00 0.00 C ATOM 0 H VAL A 20 -0.313 4.730 -2.346 1.00 0.00 H new ATOM 0 HA VAL A 20 1.779 3.023 -3.497 1.00 0.00 H new ATOM 0 HB VAL A 20 2.425 5.287 -2.751 1.00 0.00 H new ATOM 0 HG11 VAL A 20 2.371 5.876 -0.358 1.00 0.00 H new ATOM 0 HG12 VAL A 20 0.737 5.617 -1.016 1.00 0.00 H new ATOM 0 HG13 VAL A 20 1.501 4.362 -0.011 1.00 0.00 H new ATOM 0 HG21 VAL A 20 4.297 4.650 -1.284 1.00 0.00 H new ATOM 0 HG22 VAL A 20 3.518 3.079 -0.980 1.00 0.00 H new ATOM 0 HG23 VAL A 20 4.076 3.494 -2.618 1.00 0.00 H new ATOM 307 N ALA A 21 1.958 1.317 -1.625 1.00 0.00 N ATOM 308 CA ALA A 21 1.857 0.194 -0.701 1.00 0.00 C ATOM 309 C ALA A 21 2.620 0.472 0.590 1.00 0.00 C ATOM 310 O ALA A 21 3.628 1.179 0.585 1.00 0.00 O ATOM 311 CB ALA A 21 2.374 -1.076 -1.359 1.00 0.00 C ATOM 0 H ALA A 21 2.724 1.245 -2.295 1.00 0.00 H new ATOM 0 HA ALA A 21 0.806 0.058 -0.447 1.00 0.00 H new ATOM 0 HB1 ALA A 21 2.293 -1.907 -0.659 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.782 -1.292 -2.248 1.00 0.00 H new ATOM 0 HB3 ALA A 21 3.418 -0.940 -1.642 1.00 0.00 H new