USER MOD reduce.3.24.130724 H: found=0, std=0, add=101, rem=0, adj=1 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= -0.308 X(o=-0.31,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 : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 109 N CYS A 7 -6.260 -1.705 -0.097 1.00 0.00 N ATOM 110 CA CYS A 7 -4.844 -1.586 -0.423 1.00 0.00 C ATOM 111 C CYS A 7 -3.983 -2.270 0.638 1.00 0.00 C ATOM 112 O CYS A 7 -3.509 -1.626 1.576 1.00 0.00 O ATOM 113 CB CYS A 7 -4.451 -0.113 -0.552 1.00 0.00 C ATOM 114 SG CYS A 7 -3.586 0.294 -2.103 1.00 0.00 S ATOM 0 HA CYS A 7 -4.671 -2.083 -1.378 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -5.350 0.499 -0.479 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -3.812 0.156 0.289 1.00 0.00 H new ATOM 119 N PRO A 8 -3.770 -3.590 0.505 1.00 0.00 N ATOM 120 CA PRO A 8 -2.962 -4.361 1.456 1.00 0.00 C ATOM 121 C PRO A 8 -1.571 -3.766 1.655 1.00 0.00 C ATOM 122 O PRO A 8 -1.236 -2.735 1.072 1.00 0.00 O ATOM 123 CB PRO A 8 -2.863 -5.743 0.806 1.00 0.00 C ATOM 124 CG PRO A 8 -4.049 -5.831 -0.088 1.00 0.00 C ATOM 125 CD PRO A 8 -4.297 -4.433 -0.583 1.00 0.00 C ATOM 0 HA PRO A 8 -3.410 -4.374 2.449 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -1.935 -5.850 0.244 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -2.874 -6.534 1.556 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -3.862 -6.512 -0.918 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -4.916 -6.214 0.450 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -3.782 -4.242 -1.525 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -5.357 -4.250 -0.756 1.00 0.00 H new ATOM 133 N ASP A 9 -0.766 -4.425 2.484 1.00 0.00 N ATOM 134 CA ASP A 9 0.589 -3.964 2.763 1.00 0.00 C ATOM 135 C ASP A 9 1.382 -3.787 1.472 1.00 0.00 C ATOM 136 O ASP A 9 1.264 -4.588 0.544 1.00 0.00 O ATOM 137 CB ASP A 9 1.307 -4.953 3.684 1.00 0.00 C ATOM 138 CG ASP A 9 1.187 -6.385 3.201 1.00 0.00 C ATOM 139 OD1 ASP A 9 1.885 -6.744 2.228 1.00 0.00 O ATOM 140 OD2 ASP A 9 0.397 -7.149 3.793 1.00 0.00 O ATOM 0 H ASP A 9 -1.029 -5.280 2.974 1.00 0.00 H new ATOM 0 HA ASP A 9 0.521 -2.997 3.261 1.00 0.00 H new ATOM 0 HB2 ASP A 9 2.361 -4.683 3.752 1.00 0.00 H new ATOM 0 HB3 ASP A 9 0.893 -4.876 4.689 1.00 0.00 H new ATOM 145 N GLY A 10 2.189 -2.733 1.420 1.00 0.00 N ATOM 146 CA GLY A 10 2.987 -2.468 0.237 1.00 0.00 C ATOM 147 C GLY A 10 2.347 -1.442 -0.676 1.00 0.00 C ATOM 148 O GLY A 10 3.037 -0.757 -1.431 1.00 0.00 O ATOM 0 H GLY A 10 2.305 -2.058 2.175 1.00 0.00 H new ATOM 0 HA2 GLY A 10 3.973 -2.116 0.539 1.00 0.00 H new ATOM 0 HA3 GLY A 10 3.135 -3.397 -0.313 1.00 0.00 H new ATOM 152 N MET A 11 1.023 -1.335 -0.608 1.00 0.00 N ATOM 153 CA MET A 11 0.290 -0.383 -1.436 1.00 0.00 C ATOM 154 C MET A 11 -0.777 0.339 -0.619 1.00 0.00 C ATOM 155 O MET A 11 -1.620 -0.294 0.015 1.00 0.00 O ATOM 156 CB MET A 11 -0.356 -1.100 -2.622 1.00 0.00 C ATOM 157 CG MET A 11 -0.360 -0.277 -3.900 1.00 0.00 C ATOM 158 SD MET A 11 -1.193 -1.114 -5.262 1.00 0.00 S ATOM 159 CE MET A 11 -0.064 -0.775 -6.610 1.00 0.00 C ATOM 0 H MET A 11 0.437 -1.895 0.011 1.00 0.00 H new ATOM 0 HA MET A 11 0.998 0.357 -1.810 1.00 0.00 H new ATOM 0 HB2 MET A 11 0.174 -2.035 -2.803 1.00 0.00 H new ATOM 0 HB3 MET A 11 -1.383 -1.360 -2.364 1.00 0.00 H new ATOM 0 HG2 MET A 11 -0.850 0.678 -3.711 1.00 0.00 H new ATOM 0 HG3 MET A 11 0.668 -0.056 -4.188 1.00 0.00 H new ATOM 0 HE1 MET A 11 -0.443 -1.230 -7.525 1.00 0.00 H new ATOM 0 HE2 MET A 11 0.023 0.303 -6.749 1.00 0.00 H new ATOM 0 HE3 MET A 11 0.916 -1.191 -6.377 1.00 0.00 H new ATOM 169 N GLN A 12 -0.733 1.667 -0.641 1.00 0.00 N ATOM 170 CA GLN A 12 -1.696 2.475 0.098 1.00 0.00 C ATOM 171 C GLN A 12 -2.177 3.654 -0.742 1.00 0.00 C ATOM 172 O GLN A 12 -1.738 3.839 -1.879 1.00 0.00 O ATOM 173 CB GLN A 12 -1.076 2.981 1.401 1.00 0.00 C ATOM 174 CG GLN A 12 -0.918 1.902 2.460 1.00 0.00 C ATOM 175 CD GLN A 12 -2.060 1.895 3.459 1.00 0.00 C ATOM 176 OE1 GLN A 12 -1.888 2.268 4.619 1.00 0.00 O ATOM 177 NE2 GLN A 12 -3.236 1.469 3.010 1.00 0.00 N ATOM 0 H GLN A 12 -0.041 2.206 -1.162 1.00 0.00 H new ATOM 0 HA GLN A 12 -2.555 1.846 0.333 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -0.098 3.412 1.185 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -1.696 3.783 1.801 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -0.858 0.928 1.975 1.00 0.00 H new ATOM 0 HG3 GLN A 12 0.023 2.053 2.990 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -3.333 1.169 2.040 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -4.041 1.442 3.635 1.00 0.00 H new ATOM 186 N MET A 13 -3.080 4.448 -0.176 1.00 0.00 N ATOM 187 CA MET A 13 -3.621 5.609 -0.873 1.00 0.00 C ATOM 188 C MET A 13 -2.653 6.785 -0.801 1.00 0.00 C ATOM 189 O MET A 13 -2.057 7.048 0.244 1.00 0.00 O ATOM 190 CB MET A 13 -4.971 6.006 -0.275 1.00 0.00 C ATOM 191 CG MET A 13 -6.053 4.957 -0.464 1.00 0.00 C ATOM 192 SD MET A 13 -6.427 4.650 -2.200 1.00 0.00 S ATOM 193 CE MET A 13 -8.122 4.085 -2.086 1.00 0.00 C ATOM 0 H MET A 13 -3.452 4.309 0.763 1.00 0.00 H new ATOM 0 HA MET A 13 -3.761 5.341 -1.920 1.00 0.00 H new ATOM 0 HB2 MET A 13 -4.845 6.197 0.791 1.00 0.00 H new ATOM 0 HB3 MET A 13 -5.300 6.941 -0.730 1.00 0.00 H new ATOM 0 HG2 MET A 13 -5.737 4.026 0.006 1.00 0.00 H new ATOM 0 HG3 MET A 13 -6.960 5.280 0.047 1.00 0.00 H new ATOM 0 HE1 MET A 13 -8.496 3.854 -3.083 1.00 0.00 H new ATOM 0 HE2 MET A 13 -8.166 3.190 -1.466 1.00 0.00 H new ATOM 0 HE3 MET A 13 -8.737 4.866 -1.639 1.00 0.00 H new ATOM 203 N LEU A 14 -2.501 7.493 -1.917 1.00 0.00 N ATOM 204 CA LEU A 14 -1.605 8.642 -1.974 1.00 0.00 C ATOM 205 C LEU A 14 -2.391 9.951 -1.960 1.00 0.00 C ATOM 206 O LEU A 14 -3.615 9.950 -1.839 1.00 0.00 O ATOM 207 CB LEU A 14 -0.720 8.572 -3.221 1.00 0.00 C ATOM 208 CG LEU A 14 -1.441 8.811 -4.549 1.00 0.00 C ATOM 209 CD1 LEU A 14 -0.505 9.471 -5.550 1.00 0.00 C ATOM 210 CD2 LEU A 14 -1.989 7.505 -5.103 1.00 0.00 C ATOM 0 H LEU A 14 -2.986 7.291 -2.791 1.00 0.00 H new ATOM 0 HA LEU A 14 -0.969 8.615 -1.089 1.00 0.00 H new ATOM 0 HB2 LEU A 14 0.078 9.308 -3.122 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.246 7.591 -3.255 1.00 0.00 H new ATOM 0 HG LEU A 14 -2.281 9.483 -4.371 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -1.033 9.634 -6.489 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -0.165 10.428 -5.154 1.00 0.00 H new ATOM 0 HD13 LEU A 14 0.355 8.825 -5.725 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -2.498 7.696 -6.048 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -1.168 6.807 -5.268 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -2.694 7.075 -4.391 1.00 0.00 H new ATOM 222 N ARG A 15 -1.676 11.064 -2.082 1.00 0.00 N ATOM 223 CA ARG A 15 -2.302 12.382 -2.079 1.00 0.00 C ATOM 224 C ARG A 15 -3.316 12.511 -3.213 1.00 0.00 C ATOM 225 O ARG A 15 -4.373 13.118 -3.046 1.00 0.00 O ATOM 226 CB ARG A 15 -1.240 13.475 -2.204 1.00 0.00 C ATOM 227 CG ARG A 15 -0.108 13.343 -1.196 1.00 0.00 C ATOM 228 CD ARG A 15 -0.296 14.284 -0.018 1.00 0.00 C ATOM 229 NE ARG A 15 0.955 14.517 0.701 1.00 0.00 N ATOM 230 CZ ARG A 15 1.020 15.006 1.938 1.00 0.00 C ATOM 231 NH1 ARG A 15 -0.091 15.313 2.597 1.00 0.00 N ATOM 232 NH2 ARG A 15 2.199 15.184 2.519 1.00 0.00 N ATOM 0 H ARG A 15 -0.661 11.080 -2.184 1.00 0.00 H new ATOM 0 HA ARG A 15 -2.828 12.501 -1.132 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -0.823 13.451 -3.211 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -1.715 14.448 -2.079 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -0.058 12.315 -0.837 1.00 0.00 H new ATOM 0 HG3 ARG A 15 0.842 13.557 -1.685 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -0.693 15.235 -0.373 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -1.035 13.866 0.666 1.00 0.00 H new ATOM 0 HE ARG A 15 1.830 14.292 0.227 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -1.000 15.175 2.156 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -0.035 15.687 3.544 1.00 0.00 H new ATOM 0 HH21 ARG A 15 3.055 14.946 2.018 1.00 0.00 H new ATOM 0 HH22 ARG A 15 2.249 15.559 3.466 1.00 0.00 H new ATOM 246 N SER A 16 -2.985 11.939 -4.364 1.00 0.00 N ATOM 247 CA SER A 16 -3.865 11.991 -5.525 1.00 0.00 C ATOM 248 C SER A 16 -5.159 11.225 -5.266 1.00 0.00 C ATOM 249 O SER A 16 -6.217 11.578 -5.789 1.00 0.00 O ATOM 250 CB SER A 16 -3.158 11.419 -6.752 1.00 0.00 C ATOM 251 OG SER A 16 -2.361 12.404 -7.389 1.00 0.00 O ATOM 0 H SER A 16 -2.113 11.433 -4.519 1.00 0.00 H new ATOM 0 HA SER A 16 -4.115 13.035 -5.711 1.00 0.00 H new ATOM 0 HB2 SER A 16 -2.532 10.577 -6.455 1.00 0.00 H new ATOM 0 HB3 SER A 16 -3.897 11.035 -7.455 1.00 0.00 H new ATOM 0 HG SER A 16 -1.918 12.011 -8.170 1.00 0.00 H new ATOM 257 N GLY A 17 -5.067 10.176 -4.457 1.00 0.00 N ATOM 258 CA GLY A 17 -6.238 9.376 -4.144 1.00 0.00 C ATOM 259 C GLY A 17 -6.075 7.927 -4.557 1.00 0.00 C ATOM 260 O GLY A 17 -6.596 7.025 -3.900 1.00 0.00 O ATOM 0 H GLY A 17 -4.204 9.865 -4.012 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -6.433 9.426 -3.073 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -7.108 9.798 -4.646 1.00 0.00 H new ATOM 264 N GLN A 18 -5.351 7.703 -5.648 1.00 0.00 N ATOM 265 CA GLN A 18 -5.119 6.354 -6.148 1.00 0.00 C ATOM 266 C GLN A 18 -4.381 5.511 -5.112 1.00 0.00 C ATOM 267 O GLN A 18 -4.271 5.899 -3.949 1.00 0.00 O ATOM 268 CB GLN A 18 -4.321 6.402 -7.454 1.00 0.00 C ATOM 269 CG GLN A 18 -5.084 5.861 -8.653 1.00 0.00 C ATOM 270 CD GLN A 18 -5.627 6.962 -9.544 1.00 0.00 C ATOM 271 OE1 GLN A 18 -6.343 7.852 -9.083 1.00 0.00 O ATOM 272 NE2 GLN A 18 -5.289 6.907 -10.826 1.00 0.00 N ATOM 0 H GLN A 18 -4.915 8.439 -6.203 1.00 0.00 H new ATOM 0 HA GLN A 18 -6.087 5.891 -6.342 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -4.029 7.433 -7.654 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -3.402 5.829 -7.330 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -4.426 5.217 -9.237 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -5.910 5.241 -8.304 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -4.693 6.151 -11.164 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -5.625 7.620 -11.473 1.00 0.00 H new ATOM 281 N CYS A 19 -3.875 4.359 -5.540 1.00 0.00 N ATOM 282 CA CYS A 19 -3.147 3.463 -4.649 1.00 0.00 C ATOM 283 C CYS A 19 -1.740 3.193 -5.177 1.00 0.00 C ATOM 284 O CYS A 19 -1.555 2.404 -6.104 1.00 0.00 O ATOM 285 CB CYS A 19 -3.909 2.144 -4.487 1.00 0.00 C ATOM 286 SG CYS A 19 -4.610 1.892 -2.824 1.00 0.00 S ATOM 0 H CYS A 19 -3.956 4.024 -6.500 1.00 0.00 H new ATOM 0 HA CYS A 19 -3.061 3.947 -3.676 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -4.716 2.110 -5.219 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -3.236 1.317 -4.716 1.00 0.00 H new ATOM 291 N VAL A 20 -0.752 3.852 -4.580 1.00 0.00 N ATOM 292 CA VAL A 20 0.636 3.682 -4.989 1.00 0.00 C ATOM 293 C VAL A 20 1.374 2.736 -4.049 1.00 0.00 C ATOM 294 O VAL A 20 0.963 2.535 -2.906 1.00 0.00 O ATOM 295 CB VAL A 20 1.380 5.033 -5.032 1.00 0.00 C ATOM 296 CG1 VAL A 20 2.786 4.854 -5.581 1.00 0.00 C ATOM 297 CG2 VAL A 20 0.601 6.045 -5.858 1.00 0.00 C ATOM 0 H VAL A 20 -0.888 4.509 -3.811 1.00 0.00 H new ATOM 0 HA VAL A 20 0.620 3.254 -5.991 1.00 0.00 H new ATOM 0 HB VAL A 20 1.461 5.414 -4.014 1.00 0.00 H new ATOM 0 HG11 VAL A 20 3.294 5.818 -5.603 1.00 0.00 H new ATOM 0 HG12 VAL A 20 3.341 4.166 -4.943 1.00 0.00 H new ATOM 0 HG13 VAL A 20 2.733 4.449 -6.591 1.00 0.00 H new ATOM 0 HG21 VAL A 20 1.141 6.992 -5.877 1.00 0.00 H new ATOM 0 HG22 VAL A 20 0.486 5.672 -6.876 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -0.383 6.197 -5.414 1.00 0.00 H new ATOM 307 N ALA A 21 2.466 2.158 -4.536 1.00 0.00 N ATOM 308 CA ALA A 21 3.262 1.231 -3.739 1.00 0.00 C ATOM 309 C ALA A 21 4.006 1.965 -2.629 1.00 0.00 C ATOM 310 O ALA A 21 5.050 2.574 -2.866 1.00 0.00 O ATOM 311 CB ALA A 21 4.241 0.478 -4.626 1.00 0.00 C ATOM 0 H ALA A 21 2.821 2.315 -5.479 1.00 0.00 H new ATOM 0 HA ALA A 21 2.585 0.513 -3.275 1.00 0.00 H new ATOM 0 HB1 ALA A 21 4.828 -0.210 -4.018 1.00 0.00 H new ATOM 0 HB2 ALA A 21 3.690 -0.084 -5.380 1.00 0.00 H new ATOM 0 HB3 ALA A 21 4.907 1.188 -5.117 1.00 0.00 H new