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 -146:sc= -0.403 (180deg=-1.7!) USER MOD Single : A 12 GLN : amide:sc= -0.942 K(o=-0.94,f=-4.5!) 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=-0.42) USER MOD ----------------------------------------------------------------- ATOM 109 N CYS A 7 -6.787 0.821 -4.366 1.00 0.00 N ATOM 110 CA CYS A 7 -5.837 0.123 -5.221 1.00 0.00 C ATOM 111 C CYS A 7 -5.883 -1.382 -4.968 1.00 0.00 C ATOM 112 O CYS A 7 -6.394 -1.831 -3.942 1.00 0.00 O ATOM 113 CB CYS A 7 -4.422 0.650 -4.981 1.00 0.00 C ATOM 114 SG CYS A 7 -4.094 2.273 -5.740 1.00 0.00 S ATOM 0 HA CYS A 7 -6.114 0.307 -6.259 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -4.250 0.722 -3.907 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -3.706 -0.073 -5.371 1.00 0.00 H new ATOM 119 N PRO A 8 -5.345 -2.183 -5.903 1.00 0.00 N ATOM 120 CA PRO A 8 -5.327 -3.643 -5.775 1.00 0.00 C ATOM 121 C PRO A 8 -4.753 -4.103 -4.439 1.00 0.00 C ATOM 122 O PRO A 8 -4.350 -3.286 -3.609 1.00 0.00 O ATOM 123 CB PRO A 8 -4.422 -4.093 -6.924 1.00 0.00 C ATOM 124 CG PRO A 8 -4.511 -2.999 -7.932 1.00 0.00 C ATOM 125 CD PRO A 8 -4.714 -1.727 -7.154 1.00 0.00 C ATOM 0 HA PRO A 8 -6.332 -4.064 -5.815 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -3.396 -4.236 -6.586 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -4.756 -5.043 -7.341 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -3.602 -2.948 -8.532 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -5.338 -3.170 -8.621 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -3.769 -1.218 -6.964 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -5.351 -1.025 -7.692 1.00 0.00 H new ATOM 133 N ASP A 9 -4.720 -5.415 -4.240 1.00 0.00 N ATOM 134 CA ASP A 9 -4.198 -5.988 -3.004 1.00 0.00 C ATOM 135 C ASP A 9 -2.704 -5.718 -2.864 1.00 0.00 C ATOM 136 O ASP A 9 -1.902 -6.177 -3.677 1.00 0.00 O ATOM 137 CB ASP A 9 -4.460 -7.495 -2.968 1.00 0.00 C ATOM 138 CG ASP A 9 -4.700 -8.006 -1.560 1.00 0.00 C ATOM 139 OD1 ASP A 9 -5.850 -7.910 -1.082 1.00 0.00 O ATOM 140 OD2 ASP A 9 -3.739 -8.502 -0.936 1.00 0.00 O ATOM 0 H ASP A 9 -5.048 -6.103 -4.918 1.00 0.00 H new ATOM 0 HA ASP A 9 -4.713 -5.514 -2.168 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -5.326 -7.725 -3.588 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -3.609 -8.020 -3.402 1.00 0.00 H new ATOM 145 N GLY A 10 -2.337 -4.969 -1.829 1.00 0.00 N ATOM 146 CA GLY A 10 -0.940 -4.653 -1.601 1.00 0.00 C ATOM 147 C GLY A 10 -0.635 -3.179 -1.784 1.00 0.00 C ATOM 148 O GLY A 10 0.362 -2.677 -1.265 1.00 0.00 O ATOM 0 H GLY A 10 -2.983 -4.575 -1.144 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.664 -4.954 -0.590 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.324 -5.235 -2.286 1.00 0.00 H new ATOM 152 N MET A 11 -1.493 -2.479 -2.523 1.00 0.00 N ATOM 153 CA MET A 11 -1.301 -1.055 -2.769 1.00 0.00 C ATOM 154 C MET A 11 -2.553 -0.262 -2.407 1.00 0.00 C ATOM 155 O MET A 11 -3.647 -0.815 -2.316 1.00 0.00 O ATOM 156 CB MET A 11 -0.936 -0.812 -4.235 1.00 0.00 C ATOM 157 CG MET A 11 -1.778 -1.616 -5.213 1.00 0.00 C ATOM 158 SD MET A 11 -0.955 -3.120 -5.767 1.00 0.00 S ATOM 159 CE MET A 11 0.557 -2.447 -6.454 1.00 0.00 C ATOM 0 H MET A 11 -2.325 -2.875 -2.960 1.00 0.00 H new ATOM 0 HA MET A 11 -0.482 -0.713 -2.136 1.00 0.00 H new ATOM 0 HB2 MET A 11 -1.049 0.249 -4.458 1.00 0.00 H new ATOM 0 HB3 MET A 11 0.115 -1.059 -4.385 1.00 0.00 H new ATOM 0 HG2 MET A 11 -2.725 -1.878 -4.741 1.00 0.00 H new ATOM 0 HG3 MET A 11 -2.014 -0.996 -6.078 1.00 0.00 H new ATOM 0 HE1 MET A 11 0.866 -3.047 -7.310 1.00 0.00 H new ATOM 0 HE2 MET A 11 0.385 -1.419 -6.774 1.00 0.00 H new ATOM 0 HE3 MET A 11 1.340 -2.465 -5.696 1.00 0.00 H new ATOM 169 N GLN A 12 -2.380 1.041 -2.203 1.00 0.00 N ATOM 170 CA GLN A 12 -3.493 1.915 -1.851 1.00 0.00 C ATOM 171 C GLN A 12 -3.484 3.178 -2.710 1.00 0.00 C ATOM 172 O GLN A 12 -2.422 3.690 -3.065 1.00 0.00 O ATOM 173 CB GLN A 12 -3.426 2.292 -0.369 1.00 0.00 C ATOM 174 CG GLN A 12 -3.957 1.210 0.557 1.00 0.00 C ATOM 175 CD GLN A 12 -5.467 1.087 0.501 1.00 0.00 C ATOM 176 OE1 GLN A 12 -6.050 0.919 -0.570 1.00 0.00 O ATOM 177 NE2 GLN A 12 -6.111 1.170 1.659 1.00 0.00 N ATOM 0 H GLN A 12 -1.479 1.514 -2.276 1.00 0.00 H new ATOM 0 HA GLN A 12 -4.421 1.374 -2.039 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -2.391 2.510 -0.104 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -3.996 3.207 -0.209 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -3.508 0.254 0.288 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -3.651 1.430 1.580 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -5.589 1.310 2.524 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -7.128 1.094 1.684 1.00 0.00 H new ATOM 186 N MET A 13 -4.672 3.672 -3.039 1.00 0.00 N ATOM 187 CA MET A 13 -4.800 4.874 -3.856 1.00 0.00 C ATOM 188 C MET A 13 -4.325 6.106 -3.091 1.00 0.00 C ATOM 189 O MET A 13 -4.789 6.380 -1.984 1.00 0.00 O ATOM 190 CB MET A 13 -6.251 5.062 -4.300 1.00 0.00 C ATOM 191 CG MET A 13 -6.389 5.627 -5.705 1.00 0.00 C ATOM 192 SD MET A 13 -8.075 6.140 -6.084 1.00 0.00 S ATOM 193 CE MET A 13 -8.169 5.733 -7.826 1.00 0.00 C ATOM 0 H MET A 13 -5.560 3.260 -2.753 1.00 0.00 H new ATOM 0 HA MET A 13 -4.171 4.752 -4.738 1.00 0.00 H new ATOM 0 HB2 MET A 13 -6.764 4.102 -4.251 1.00 0.00 H new ATOM 0 HB3 MET A 13 -6.754 5.728 -3.599 1.00 0.00 H new ATOM 0 HG2 MET A 13 -5.720 6.480 -5.817 1.00 0.00 H new ATOM 0 HG3 MET A 13 -6.071 4.876 -6.428 1.00 0.00 H new ATOM 0 HE1 MET A 13 -9.156 5.993 -8.208 1.00 0.00 H new ATOM 0 HE2 MET A 13 -7.410 6.293 -8.372 1.00 0.00 H new ATOM 0 HE3 MET A 13 -7.998 4.665 -7.960 1.00 0.00 H new ATOM 203 N LEU A 14 -3.398 6.847 -3.691 1.00 0.00 N ATOM 204 CA LEU A 14 -2.862 8.052 -3.067 1.00 0.00 C ATOM 205 C LEU A 14 -3.692 9.275 -3.443 1.00 0.00 C ATOM 206 O LEU A 14 -4.569 9.201 -4.304 1.00 0.00 O ATOM 207 CB LEU A 14 -1.405 8.262 -3.485 1.00 0.00 C ATOM 208 CG LEU A 14 -0.420 7.222 -2.949 1.00 0.00 C ATOM 209 CD1 LEU A 14 1.003 7.577 -3.352 1.00 0.00 C ATOM 210 CD2 LEU A 14 -0.535 7.112 -1.435 1.00 0.00 C ATOM 0 H LEU A 14 -3.003 6.635 -4.607 1.00 0.00 H new ATOM 0 HA LEU A 14 -2.908 7.923 -1.986 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -1.352 8.263 -4.574 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -1.086 9.249 -3.150 1.00 0.00 H new ATOM 0 HG LEU A 14 -0.668 6.254 -3.385 1.00 0.00 H new ATOM 0 HD11 LEU A 14 1.690 6.826 -2.962 1.00 0.00 H new ATOM 0 HD12 LEU A 14 1.077 7.606 -4.439 1.00 0.00 H new ATOM 0 HD13 LEU A 14 1.264 8.554 -2.944 1.00 0.00 H new ATOM 0 HD21 LEU A 14 0.173 6.368 -1.069 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -0.312 8.078 -0.982 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -1.548 6.811 -1.168 1.00 0.00 H new ATOM 222 N ARG A 15 -3.408 10.400 -2.794 1.00 0.00 N ATOM 223 CA ARG A 15 -4.127 11.640 -3.062 1.00 0.00 C ATOM 224 C ARG A 15 -4.012 12.032 -4.531 1.00 0.00 C ATOM 225 O ARG A 15 -4.919 12.643 -5.094 1.00 0.00 O ATOM 226 CB ARG A 15 -3.589 12.768 -2.178 1.00 0.00 C ATOM 227 CG ARG A 15 -4.312 14.091 -2.373 1.00 0.00 C ATOM 228 CD ARG A 15 -3.353 15.267 -2.282 1.00 0.00 C ATOM 229 NE ARG A 15 -4.058 16.538 -2.137 1.00 0.00 N ATOM 230 CZ ARG A 15 -4.566 16.977 -0.988 1.00 0.00 C ATOM 231 NH1 ARG A 15 -4.450 16.251 0.118 1.00 0.00 N ATOM 232 NH2 ARG A 15 -5.193 18.145 -0.942 1.00 0.00 N ATOM 0 H ARG A 15 -2.685 10.478 -2.079 1.00 0.00 H new ATOM 0 HA ARG A 15 -5.179 11.476 -2.831 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -3.670 12.470 -1.133 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -2.529 12.909 -2.388 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -4.806 14.097 -3.344 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -5.091 14.196 -1.618 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -2.684 15.125 -1.433 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -2.731 15.298 -3.176 1.00 0.00 H new ATOM 0 HE ARG A 15 -4.167 17.123 -2.965 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -3.969 15.352 0.090 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -4.841 16.593 0.996 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -5.286 18.707 -1.788 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -5.582 18.481 -0.061 1.00 0.00 H new ATOM 246 N SER A 16 -2.890 11.672 -5.147 1.00 0.00 N ATOM 247 CA SER A 16 -2.655 11.985 -6.552 1.00 0.00 C ATOM 248 C SER A 16 -3.331 10.960 -7.457 1.00 0.00 C ATOM 249 O SER A 16 -3.731 11.274 -8.578 1.00 0.00 O ATOM 250 CB SER A 16 -1.155 12.028 -6.843 1.00 0.00 C ATOM 251 OG SER A 16 -0.634 13.332 -6.647 1.00 0.00 O ATOM 0 H SER A 16 -2.130 11.164 -4.695 1.00 0.00 H new ATOM 0 HA SER A 16 -3.085 12.965 -6.757 1.00 0.00 H new ATOM 0 HB2 SER A 16 -0.635 11.324 -6.193 1.00 0.00 H new ATOM 0 HB3 SER A 16 -0.971 11.710 -7.869 1.00 0.00 H new ATOM 0 HG SER A 16 0.327 13.332 -6.838 1.00 0.00 H new ATOM 257 N GLY A 17 -3.456 9.731 -6.964 1.00 0.00 N ATOM 258 CA GLY A 17 -4.085 8.680 -7.741 1.00 0.00 C ATOM 259 C GLY A 17 -3.191 7.464 -7.905 1.00 0.00 C ATOM 260 O GLY A 17 -3.678 6.348 -8.080 1.00 0.00 O ATOM 0 H GLY A 17 -3.132 9.445 -6.040 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -5.014 8.381 -7.256 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -4.349 9.068 -8.725 1.00 0.00 H new ATOM 264 N GLN A 18 -1.882 7.681 -7.846 1.00 0.00 N ATOM 265 CA GLN A 18 -0.921 6.594 -7.990 1.00 0.00 C ATOM 266 C GLN A 18 -1.087 5.570 -6.874 1.00 0.00 C ATOM 267 O GLN A 18 -1.443 5.916 -5.748 1.00 0.00 O ATOM 268 CB GLN A 18 0.508 7.141 -7.986 1.00 0.00 C ATOM 269 CG GLN A 18 0.996 7.577 -9.357 1.00 0.00 C ATOM 270 CD GLN A 18 1.654 6.450 -10.126 1.00 0.00 C ATOM 271 OE1 GLN A 18 0.989 5.511 -10.565 1.00 0.00 O ATOM 272 NE2 GLN A 18 2.969 6.535 -10.295 1.00 0.00 N ATOM 0 H GLN A 18 -1.462 8.599 -7.700 1.00 0.00 H new ATOM 0 HA GLN A 18 -1.111 6.101 -8.944 1.00 0.00 H new ATOM 0 HB2 GLN A 18 0.561 7.989 -7.304 1.00 0.00 H new ATOM 0 HB3 GLN A 18 1.180 6.376 -7.597 1.00 0.00 H new ATOM 0 HG2 GLN A 18 0.154 7.962 -9.933 1.00 0.00 H new ATOM 0 HG3 GLN A 18 1.705 8.397 -9.242 1.00 0.00 H new ATOM 0 HE21 GLN A 18 3.482 7.331 -9.915 1.00 0.00 H new ATOM 0 HE22 GLN A 18 3.466 5.805 -10.805 1.00 0.00 H new ATOM 281 N CYS A 19 -0.829 4.305 -7.194 1.00 0.00 N ATOM 282 CA CYS A 19 -0.950 3.230 -6.222 1.00 0.00 C ATOM 283 C CYS A 19 0.349 3.050 -5.443 1.00 0.00 C ATOM 284 O CYS A 19 1.387 2.722 -6.019 1.00 0.00 O ATOM 285 CB CYS A 19 -1.321 1.926 -6.928 1.00 0.00 C ATOM 286 SG CYS A 19 -3.069 1.820 -7.432 1.00 0.00 S ATOM 0 H CYS A 19 -0.534 4.002 -8.122 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.738 3.494 -5.517 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -0.692 1.813 -7.811 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -1.094 1.090 -6.266 1.00 0.00 H new ATOM 291 N VAL A 20 0.285 3.266 -4.135 1.00 0.00 N ATOM 292 CA VAL A 20 1.457 3.129 -3.278 1.00 0.00 C ATOM 293 C VAL A 20 1.452 1.788 -2.551 1.00 0.00 C ATOM 294 O VAL A 20 0.414 1.336 -2.068 1.00 0.00 O ATOM 295 CB VAL A 20 1.533 4.268 -2.243 1.00 0.00 C ATOM 296 CG1 VAL A 20 0.319 4.242 -1.325 1.00 0.00 C ATOM 297 CG2 VAL A 20 2.821 4.177 -1.438 1.00 0.00 C ATOM 0 H VAL A 20 -0.567 3.537 -3.644 1.00 0.00 H new ATOM 0 HA VAL A 20 2.332 3.182 -3.926 1.00 0.00 H new ATOM 0 HB VAL A 20 1.533 5.217 -2.779 1.00 0.00 H new ATOM 0 HG11 VAL A 20 0.392 5.054 -0.602 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -0.588 4.364 -1.917 1.00 0.00 H new ATOM 0 HG13 VAL A 20 0.282 3.289 -0.798 1.00 0.00 H new ATOM 0 HG21 VAL A 20 2.855 4.990 -0.713 1.00 0.00 H new ATOM 0 HG22 VAL A 20 2.856 3.222 -0.914 1.00 0.00 H new ATOM 0 HG23 VAL A 20 3.676 4.254 -2.110 1.00 0.00 H new ATOM 307 N ALA A 21 2.620 1.157 -2.475 1.00 0.00 N ATOM 308 CA ALA A 21 2.750 -0.132 -1.805 1.00 0.00 C ATOM 309 C ALA A 21 2.559 0.012 -0.299 1.00 0.00 C ATOM 310 O ALA A 21 3.471 0.430 0.414 1.00 0.00 O ATOM 311 CB ALA A 21 4.105 -0.750 -2.111 1.00 0.00 C ATOM 0 H ALA A 21 3.489 1.517 -2.869 1.00 0.00 H new ATOM 0 HA ALA A 21 1.969 -0.792 -2.182 1.00 0.00 H new ATOM 0 HB1 ALA A 21 4.189 -1.712 -1.605 1.00 0.00 H new ATOM 0 HB2 ALA A 21 4.204 -0.896 -3.187 1.00 0.00 H new ATOM 0 HB3 ALA A 21 4.895 -0.086 -1.761 1.00 0.00 H new