USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 98 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 8 LYS NZ :NH3+ -115:sc= -2.11 (180deg=-3.81!) USER MOD Single : A 18 ASN : amide:sc= -10.1! K(o=-10!,f=-1.4) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 59 N LEU A 5 9.930 6.460 0.803 1.00 0.24 N ATOM 60 CA LEU A 5 9.751 5.010 1.079 1.00 0.45 C ATOM 61 C LEU A 5 9.677 4.286 -0.265 1.00 0.61 C ATOM 62 O LEU A 5 10.360 3.299 -0.487 1.00 0.88 O ATOM 63 CB LEU A 5 8.456 4.789 1.867 1.00 0.55 C ATOM 64 CG LEU A 5 8.634 5.298 3.300 1.00 0.52 C ATOM 65 CD1 LEU A 5 7.277 5.317 4.004 1.00 0.72 C ATOM 66 CD2 LEU A 5 9.582 4.366 4.060 1.00 0.74 C ATOM 0 HA LEU A 5 10.582 4.626 1.671 1.00 0.45 H new ATOM 0 HB2 LEU A 5 7.631 5.312 1.384 1.00 0.55 H new ATOM 0 HB3 LEU A 5 8.200 3.730 1.876 1.00 0.55 H new ATOM 0 HG LEU A 5 9.051 6.305 3.277 1.00 0.52 H new ATOM 0 HD11 LEU A 5 7.402 5.679 5.025 1.00 0.72 H new ATOM 0 HD12 LEU A 5 6.597 5.977 3.465 1.00 0.72 H new ATOM 0 HD13 LEU A 5 6.864 4.309 4.025 1.00 0.72 H new ATOM 0 HD21 LEU A 5 9.708 4.729 5.080 1.00 0.74 H new ATOM 0 HD22 LEU A 5 9.163 3.360 4.082 1.00 0.74 H new ATOM 0 HD23 LEU A 5 10.550 4.345 3.560 1.00 0.74 H new ATOM 78 N ALA A 6 8.873 4.789 -1.175 1.00 0.51 N ATOM 79 CA ALA A 6 8.778 4.147 -2.522 1.00 0.72 C ATOM 80 C ALA A 6 10.152 4.228 -3.197 1.00 0.81 C ATOM 81 O ALA A 6 10.587 3.308 -3.859 1.00 1.10 O ATOM 82 CB ALA A 6 7.738 4.888 -3.370 1.00 0.65 C ATOM 0 H ALA A 6 8.283 5.611 -1.042 1.00 0.51 H new ATOM 0 HA ALA A 6 8.474 3.105 -2.422 1.00 0.72 H new ATOM 0 HB1 ALA A 6 7.669 4.420 -4.352 1.00 0.65 H new ATOM 0 HB2 ALA A 6 6.767 4.842 -2.877 1.00 0.65 H new ATOM 0 HB3 ALA A 6 8.038 5.930 -3.485 1.00 0.65 H new ATOM 105 N LYS A 8 12.734 3.898 -1.844 1.00 0.76 N ATOM 106 CA LYS A 8 13.642 3.203 -0.894 1.00 0.77 C ATOM 107 C LYS A 8 13.301 1.725 -0.805 1.00 0.69 C ATOM 108 O LYS A 8 14.122 0.880 -1.100 1.00 0.64 O ATOM 109 CB LYS A 8 13.492 3.819 0.491 1.00 0.88 C ATOM 110 CG LYS A 8 14.613 3.289 1.379 1.00 0.86 C ATOM 111 CD LYS A 8 15.755 4.317 1.436 1.00 0.98 C ATOM 112 CE LYS A 8 16.352 4.557 0.041 1.00 1.01 C ATOM 113 NZ LYS A 8 15.577 5.625 -0.670 1.00 1.41 N1+ ATOM 0 HA LYS A 8 14.665 3.313 -1.254 1.00 0.77 H new ATOM 0 HB2 LYS A 8 13.539 4.906 0.429 1.00 0.88 H new ATOM 0 HB3 LYS A 8 12.520 3.566 0.915 1.00 0.88 H new ATOM 0 HG2 LYS A 8 14.235 3.095 2.383 1.00 0.86 H new ATOM 0 HG3 LYS A 8 14.983 2.341 0.988 1.00 0.86 H new ATOM 0 HD2 LYS A 8 15.382 5.257 1.842 1.00 0.98 H new ATOM 0 HD3 LYS A 8 16.533 3.964 2.112 1.00 0.98 H new ATOM 0 HE2 LYS A 8 17.397 4.852 0.129 1.00 1.01 H new ATOM 0 HE3 LYS A 8 16.329 3.633 -0.537 1.00 1.01 H new ATOM 0 HZ1 LYS A 8 15.105 5.216 -1.502 1.00 1.41 H new ATOM 0 HZ2 LYS A 8 14.863 6.022 -0.027 1.00 1.41 H new ATOM 0 HZ3 LYS A 8 16.225 6.379 -0.976 1.00 1.41 H new ATOM 127 N ALA A 9 12.119 1.405 -0.354 1.00 0.71 N ATOM 128 CA ALA A 9 11.749 -0.027 -0.195 1.00 0.66 C ATOM 129 C ALA A 9 12.745 -0.643 0.801 1.00 0.62 C ATOM 130 O ALA A 9 13.735 -1.226 0.405 1.00 0.54 O ATOM 131 CB ALA A 9 11.831 -0.743 -1.550 1.00 0.61 C ATOM 0 H ALA A 9 11.395 2.073 -0.089 1.00 0.71 H new ATOM 0 HA ALA A 9 10.728 -0.130 0.172 1.00 0.66 H new ATOM 0 HB1 ALA A 9 11.559 -1.791 -1.425 1.00 0.61 H new ATOM 0 HB2 ALA A 9 11.145 -0.271 -2.253 1.00 0.61 H new ATOM 0 HB3 ALA A 9 12.848 -0.676 -1.936 1.00 0.61 H new ATOM 137 N PRO A 10 12.493 -0.465 2.086 1.00 0.69 N ATOM 138 CA PRO A 10 13.366 -0.947 3.214 1.00 0.67 C ATOM 139 C PRO A 10 14.031 -2.325 3.008 1.00 0.56 C ATOM 140 O PRO A 10 14.670 -2.855 3.904 1.00 0.56 O ATOM 141 CB PRO A 10 12.426 -0.972 4.433 1.00 0.78 C ATOM 142 CG PRO A 10 11.087 -0.498 3.947 1.00 0.85 C ATOM 143 CD PRO A 10 11.325 0.230 2.629 1.00 0.81 C ATOM 0 HA PRO A 10 14.224 -0.282 3.317 1.00 0.67 H new ATOM 0 HB2 PRO A 10 12.355 -1.978 4.848 1.00 0.78 H new ATOM 0 HB3 PRO A 10 12.802 -0.326 5.226 1.00 0.78 H new ATOM 0 HG2 PRO A 10 10.408 -1.339 3.806 1.00 0.85 H new ATOM 0 HG3 PRO A 10 10.625 0.167 4.677 1.00 0.85 H new ATOM 0 HD2 PRO A 10 10.464 0.156 1.964 1.00 0.81 H new ATOM 0 HD3 PRO A 10 11.520 1.292 2.782 1.00 0.81 H new ATOM 168 N PHE A 12 16.052 -2.649 0.370 1.00 0.36 N ATOM 169 CA PHE A 12 17.335 -2.229 -0.258 1.00 0.35 C ATOM 170 C PHE A 12 18.412 -2.185 0.831 1.00 0.35 C ATOM 171 O PHE A 12 19.529 -2.626 0.643 1.00 0.33 O ATOM 172 CB PHE A 12 17.166 -0.829 -0.867 1.00 0.47 C ATOM 173 CG PHE A 12 17.323 0.202 0.224 1.00 0.57 C ATOM 174 CD1 PHE A 12 16.348 0.317 1.220 1.00 0.63 C ATOM 175 CD2 PHE A 12 18.461 1.016 0.262 1.00 0.66 C ATOM 176 CE1 PHE A 12 16.507 1.241 2.252 1.00 0.75 C ATOM 177 CE2 PHE A 12 18.616 1.948 1.295 1.00 0.77 C ATOM 178 CZ PHE A 12 17.638 2.055 2.290 1.00 0.80 C ATOM 0 HA PHE A 12 17.621 -2.930 -1.042 1.00 0.35 H new ATOM 0 HB2 PHE A 12 17.908 -0.666 -1.649 1.00 0.47 H new ATOM 0 HB3 PHE A 12 16.185 -0.737 -1.334 1.00 0.47 H new ATOM 0 HD1 PHE A 12 15.470 -0.311 1.190 1.00 0.63 H new ATOM 0 HD2 PHE A 12 19.217 0.925 -0.504 1.00 0.66 H new ATOM 0 HE1 PHE A 12 15.754 1.326 3.022 1.00 0.75 H new ATOM 0 HE2 PHE A 12 19.489 2.583 1.324 1.00 0.77 H new ATOM 0 HZ PHE A 12 17.760 2.770 3.090 1.00 0.80 H new ATOM 188 N ALA A 13 18.065 -1.652 1.977 1.00 0.44 N ATOM 189 CA ALA A 13 19.031 -1.557 3.102 1.00 0.47 C ATOM 190 C ALA A 13 19.679 -2.925 3.313 1.00 0.33 C ATOM 191 O ALA A 13 20.883 -3.060 3.327 1.00 0.34 O ATOM 192 CB ALA A 13 18.285 -1.136 4.375 1.00 0.61 C ATOM 0 H ALA A 13 17.139 -1.275 2.178 1.00 0.44 H new ATOM 0 HA ALA A 13 19.800 -0.818 2.875 1.00 0.47 H new ATOM 0 HB1 ALA A 13 18.990 -1.065 5.203 1.00 0.61 H new ATOM 0 HB2 ALA A 13 17.813 -0.166 4.216 1.00 0.61 H new ATOM 0 HB3 ALA A 13 17.521 -1.877 4.611 1.00 0.61 H new ATOM 198 N ARG A 14 18.877 -3.946 3.471 1.00 0.27 N ATOM 199 CA ARG A 14 19.436 -5.307 3.678 1.00 0.21 C ATOM 200 C ARG A 14 19.979 -5.857 2.349 1.00 0.17 C ATOM 201 O ARG A 14 20.996 -6.544 2.321 1.00 0.25 O ATOM 202 CB ARG A 14 18.347 -6.234 4.241 1.00 0.34 C ATOM 203 CG ARG A 14 17.649 -5.529 5.401 1.00 0.45 C ATOM 204 CD ARG A 14 16.519 -6.411 5.932 1.00 0.58 C ATOM 205 NE ARG A 14 15.313 -6.238 5.067 1.00 0.63 N ATOM 206 CZ ARG A 14 14.221 -5.752 5.564 1.00 0.75 C ATOM 207 NH1 ARG A 14 13.479 -6.490 6.320 1.00 0.78 N1+ ATOM 208 NH2 ARG A 14 13.869 -4.532 5.306 1.00 0.90 N ATOM 0 H ARG A 14 17.858 -3.892 3.465 1.00 0.27 H new ATOM 0 HA ARG A 14 20.257 -5.257 4.393 1.00 0.21 H new ATOM 0 HB2 ARG A 14 17.626 -6.484 3.463 1.00 0.34 H new ATOM 0 HB3 ARG A 14 18.788 -7.171 4.580 1.00 0.34 H new ATOM 0 HG2 ARG A 14 18.365 -5.320 6.196 1.00 0.45 H new ATOM 0 HG3 ARG A 14 17.250 -4.570 5.070 1.00 0.45 H new ATOM 0 HD2 ARG A 14 16.830 -7.456 5.939 1.00 0.58 H new ATOM 0 HD3 ARG A 14 16.284 -6.141 6.962 1.00 0.58 H new ATOM 0 HE ARG A 14 15.350 -6.503 4.083 1.00 0.63 H new ATOM 0 HH11 ARG A 14 13.754 -7.451 6.523 1.00 0.78 H new ATOM 0 HH12 ARG A 14 12.618 -6.112 6.714 1.00 0.78 H new ATOM 0 HH21 ARG A 14 14.454 -3.948 4.708 1.00 0.90 H new ATOM 0 HH22 ARG A 14 13.007 -4.155 5.701 1.00 0.90 H new ATOM 239 N LEU A 16 21.613 -4.486 0.280 1.00 0.35 N ATOM 240 CA LEU A 16 23.027 -4.053 0.131 1.00 0.48 C ATOM 241 C LEU A 16 23.737 -4.374 1.436 1.00 0.45 C ATOM 242 O LEU A 16 24.923 -4.602 1.465 1.00 0.55 O ATOM 243 CB LEU A 16 23.171 -2.573 -0.189 1.00 0.57 C ATOM 244 CG LEU A 16 22.544 -1.711 0.913 1.00 0.54 C ATOM 245 CD1 LEU A 16 23.605 -1.340 1.954 1.00 0.64 C ATOM 246 CD2 LEU A 16 21.983 -0.428 0.294 1.00 0.68 C ATOM 0 HA LEU A 16 23.467 -4.584 -0.713 1.00 0.48 H new ATOM 0 HB2 LEU A 16 24.226 -2.321 -0.297 1.00 0.57 H new ATOM 0 HB3 LEU A 16 22.692 -2.355 -1.143 1.00 0.57 H new ATOM 0 HG LEU A 16 21.745 -2.274 1.395 1.00 0.54 H new ATOM 0 HD11 LEU A 16 23.152 -0.728 2.733 1.00 0.64 H new ATOM 0 HD12 LEU A 16 24.013 -2.248 2.397 1.00 0.64 H new ATOM 0 HD13 LEU A 16 24.407 -0.780 1.473 1.00 0.64 H new ATOM 0 HD21 LEU A 16 21.536 0.188 1.075 1.00 0.68 H new ATOM 0 HD22 LEU A 16 22.789 0.126 -0.188 1.00 0.68 H new ATOM 0 HD23 LEU A 16 21.224 -0.683 -0.446 1.00 0.68 H new ATOM 258 N ALA A 17 23.008 -4.419 2.521 1.00 0.34 N ATOM 259 CA ALA A 17 23.643 -4.762 3.824 1.00 0.36 C ATOM 260 C ALA A 17 24.517 -5.989 3.592 1.00 0.42 C ATOM 261 O ALA A 17 25.624 -6.075 4.081 1.00 0.50 O ATOM 262 CB ALA A 17 22.572 -5.082 4.871 1.00 0.34 C ATOM 0 H ALA A 17 22.006 -4.234 2.559 1.00 0.34 H new ATOM 0 HA ALA A 17 24.234 -3.923 4.192 1.00 0.36 H new ATOM 0 HB1 ALA A 17 23.052 -5.331 5.818 1.00 0.34 H new ATOM 0 HB2 ALA A 17 21.926 -4.214 5.008 1.00 0.34 H new ATOM 0 HB3 ALA A 17 21.975 -5.929 4.533 1.00 0.34 H new ATOM 268 N ASN A 18 24.035 -6.930 2.816 1.00 0.44 N ATOM 269 CA ASN A 18 24.876 -8.134 2.529 1.00 0.59 C ATOM 270 C ASN A 18 26.008 -7.755 1.545 1.00 0.69 C ATOM 271 O ASN A 18 26.942 -8.505 1.350 1.00 0.82 O ATOM 272 CB ASN A 18 24.016 -9.254 1.932 1.00 0.63 C ATOM 273 CG ASN A 18 23.078 -8.696 0.865 1.00 0.59 C ATOM 274 OD1 ASN A 18 22.219 -9.392 0.372 1.00 0.68 O ATOM 275 ND2 ASN A 18 23.203 -7.466 0.485 1.00 0.52 N ATOM 0 H ASN A 18 23.114 -6.919 2.377 1.00 0.44 H new ATOM 0 HA ASN A 18 25.314 -8.491 3.461 1.00 0.59 H new ATOM 0 HB2 ASN A 18 24.657 -10.020 1.496 1.00 0.63 H new ATOM 0 HB3 ASN A 18 23.436 -9.734 2.720 1.00 0.63 H new ATOM 0 HD21 ASN A 18 22.579 -7.086 -0.227 1.00 0.52 H new ATOM 0 HD22 ASN A 18 23.925 -6.876 0.898 1.00 0.52 H new ATOM 282 N TYR A 19 25.937 -6.584 0.947 1.00 0.68 N ATOM 283 CA TYR A 19 27.004 -6.127 -0.002 1.00 0.82 C ATOM 284 C TYR A 19 26.699 -4.708 -0.502 1.00 0.82 C ATOM 285 O TYR A 19 27.483 -3.800 -0.318 1.00 0.89 O ATOM 286 CB TYR A 19 27.117 -7.097 -1.192 1.00 0.95 C ATOM 287 CG TYR A 19 25.973 -6.881 -2.158 1.00 0.90 C ATOM 288 CD1 TYR A 19 24.754 -7.532 -1.954 1.00 1.00 C ATOM 289 CD2 TYR A 19 26.131 -6.013 -3.248 1.00 0.79 C ATOM 290 CE1 TYR A 19 23.689 -7.317 -2.837 1.00 1.00 C ATOM 291 CE2 TYR A 19 25.065 -5.801 -4.132 1.00 0.78 C ATOM 292 CZ TYR A 19 23.844 -6.452 -3.925 1.00 0.88 C ATOM 293 OH TYR A 19 22.793 -6.240 -4.791 1.00 0.91 O ATOM 0 H TYR A 19 25.175 -5.919 1.080 1.00 0.68 H new ATOM 0 HA TYR A 19 27.956 -6.115 0.528 1.00 0.82 H new ATOM 0 HB2 TYR A 19 28.067 -6.946 -1.704 1.00 0.95 H new ATOM 0 HB3 TYR A 19 27.109 -8.126 -0.833 1.00 0.95 H new ATOM 0 HD1 TYR A 19 24.633 -8.201 -1.115 1.00 1.00 H new ATOM 0 HD2 TYR A 19 27.073 -5.509 -3.406 1.00 0.79 H new ATOM 0 HE1 TYR A 19 22.747 -7.820 -2.678 1.00 1.00 H new ATOM 0 HE2 TYR A 19 25.186 -5.135 -4.973 1.00 0.78 H new ATOM 0 HH TYR A 19 23.067 -5.611 -5.491 1.00 0.91 H new