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+ 176:sc= 0.0214 (180deg=0.0193) USER MOD Single : A 18 ASN : amide:sc= -9.41! K(o=-9.4!,f=-0.9) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 59 N LEU A 5 9.986 6.735 0.768 1.00 0.24 N ATOM 60 CA LEU A 5 10.209 5.320 1.160 1.00 0.45 C ATOM 61 C LEU A 5 9.977 4.456 -0.079 1.00 0.61 C ATOM 62 O LEU A 5 10.728 3.537 -0.359 1.00 0.88 O ATOM 63 CB LEU A 5 9.221 4.926 2.261 1.00 0.55 C ATOM 64 CG LEU A 5 9.538 5.705 3.539 1.00 0.52 C ATOM 65 CD1 LEU A 5 8.381 5.551 4.525 1.00 0.72 C ATOM 66 CD2 LEU A 5 10.814 5.150 4.175 1.00 0.74 C ATOM 0 HA LEU A 5 11.221 5.181 1.540 1.00 0.45 H new ATOM 0 HB2 LEU A 5 8.201 5.135 1.940 1.00 0.55 H new ATOM 0 HB3 LEU A 5 9.282 3.855 2.452 1.00 0.55 H new ATOM 0 HG LEU A 5 9.679 6.758 3.295 1.00 0.52 H new ATOM 0 HD11 LEU A 5 8.604 6.105 5.437 1.00 0.72 H new ATOM 0 HD12 LEU A 5 7.467 5.941 4.077 1.00 0.72 H new ATOM 0 HD13 LEU A 5 8.246 4.496 4.765 1.00 0.72 H new ATOM 0 HD21 LEU A 5 11.038 5.706 5.085 1.00 0.74 H new ATOM 0 HD22 LEU A 5 10.671 4.097 4.419 1.00 0.74 H new ATOM 0 HD23 LEU A 5 11.643 5.251 3.475 1.00 0.74 H new ATOM 78 N ALA A 6 8.949 4.763 -0.840 1.00 0.51 N ATOM 79 CA ALA A 6 8.677 3.979 -2.080 1.00 0.72 C ATOM 80 C ALA A 6 9.901 4.071 -2.995 1.00 0.81 C ATOM 81 O ALA A 6 10.295 3.110 -3.621 1.00 1.10 O ATOM 82 CB ALA A 6 7.453 4.559 -2.796 1.00 0.65 C ATOM 0 H ALA A 6 8.292 5.520 -0.653 1.00 0.51 H new ATOM 0 HA ALA A 6 8.479 2.937 -1.827 1.00 0.72 H new ATOM 0 HB1 ALA A 6 7.255 3.985 -3.702 1.00 0.65 H new ATOM 0 HB2 ALA A 6 6.587 4.506 -2.137 1.00 0.65 H new ATOM 0 HB3 ALA A 6 7.645 5.599 -3.060 1.00 0.65 H new ATOM 105 N LYS A 8 12.647 4.101 -2.054 1.00 0.76 N ATOM 106 CA LYS A 8 13.731 3.438 -1.276 1.00 0.77 C ATOM 107 C LYS A 8 13.427 1.958 -1.096 1.00 0.69 C ATOM 108 O LYS A 8 14.230 1.112 -1.436 1.00 0.64 O ATOM 109 CB LYS A 8 13.839 4.091 0.101 1.00 0.88 C ATOM 110 CG LYS A 8 14.983 3.434 0.872 1.00 0.86 C ATOM 111 CD LYS A 8 16.268 4.245 0.667 1.00 0.98 C ATOM 112 CE LYS A 8 16.648 4.264 -0.814 1.00 1.01 C ATOM 113 NZ LYS A 8 18.068 4.693 -0.950 1.00 1.41 N1+ ATOM 0 HA LYS A 8 14.669 3.548 -1.821 1.00 0.77 H new ATOM 0 HB2 LYS A 8 14.020 5.161 -0.002 1.00 0.88 H new ATOM 0 HB3 LYS A 8 12.902 3.977 0.647 1.00 0.88 H new ATOM 0 HG2 LYS A 8 14.738 3.382 1.933 1.00 0.86 H new ATOM 0 HG3 LYS A 8 15.127 2.410 0.527 1.00 0.86 H new ATOM 0 HD2 LYS A 8 16.125 5.264 1.027 1.00 0.98 H new ATOM 0 HD3 LYS A 8 17.078 3.811 1.253 1.00 0.98 H new ATOM 0 HE2 LYS A 8 16.511 3.274 -1.249 1.00 1.01 H new ATOM 0 HE3 LYS A 8 15.996 4.945 -1.360 1.00 1.01 H new ATOM 0 HZ1 LYS A 8 18.352 4.643 -1.949 1.00 1.41 H new ATOM 0 HZ2 LYS A 8 18.169 5.671 -0.610 1.00 1.41 H new ATOM 0 HZ3 LYS A 8 18.676 4.066 -0.386 1.00 1.41 H new ATOM 127 N ALA A 9 12.297 1.638 -0.530 1.00 0.71 N ATOM 128 CA ALA A 9 11.968 0.205 -0.293 1.00 0.66 C ATOM 129 C ALA A 9 13.065 -0.377 0.608 1.00 0.62 C ATOM 130 O ALA A 9 14.031 -0.939 0.126 1.00 0.54 O ATOM 131 CB ALA A 9 11.927 -0.546 -1.631 1.00 0.61 C ATOM 0 H ALA A 9 11.589 2.305 -0.222 1.00 0.71 H new ATOM 0 HA ALA A 9 10.993 0.105 0.183 1.00 0.66 H new ATOM 0 HB1 ALA A 9 11.686 -1.594 -1.453 1.00 0.61 H new ATOM 0 HB2 ALA A 9 11.166 -0.103 -2.274 1.00 0.61 H new ATOM 0 HB3 ALA A 9 12.900 -0.475 -2.118 1.00 0.61 H new ATOM 137 N PRO A 10 12.928 -0.216 1.911 1.00 0.69 N ATOM 138 CA PRO A 10 13.921 -0.693 2.930 1.00 0.67 C ATOM 139 C PRO A 10 14.560 -2.055 2.610 1.00 0.56 C ATOM 140 O PRO A 10 15.446 -2.510 3.310 1.00 0.56 O ATOM 141 CB PRO A 10 13.115 -0.758 4.239 1.00 0.78 C ATOM 142 CG PRO A 10 11.724 -0.308 3.903 1.00 0.85 C ATOM 143 CD PRO A 10 11.807 0.443 2.577 1.00 0.81 C ATOM 0 HA PRO A 10 14.775 -0.017 2.970 1.00 0.67 H new ATOM 0 HB2 PRO A 10 13.109 -1.771 4.641 1.00 0.78 H new ATOM 0 HB3 PRO A 10 13.558 -0.115 5.000 1.00 0.78 H new ATOM 0 HG2 PRO A 10 11.051 -1.162 3.821 1.00 0.85 H new ATOM 0 HG3 PRO A 10 11.327 0.337 4.687 1.00 0.85 H new ATOM 0 HD2 PRO A 10 10.885 0.355 2.002 1.00 0.81 H new ATOM 0 HD3 PRO A 10 11.991 1.507 2.724 1.00 0.81 H new ATOM 168 N PHE A 12 16.315 -2.423 0.058 1.00 0.36 N ATOM 169 CA PHE A 12 17.638 -2.034 -0.505 1.00 0.35 C ATOM 170 C PHE A 12 18.659 -2.062 0.637 1.00 0.35 C ATOM 171 O PHE A 12 19.756 -2.576 0.502 1.00 0.33 O ATOM 172 CB PHE A 12 17.552 -0.615 -1.087 1.00 0.47 C ATOM 173 CG PHE A 12 17.721 0.386 0.032 1.00 0.57 C ATOM 174 CD1 PHE A 12 16.679 0.595 0.939 1.00 0.63 C ATOM 175 CD2 PHE A 12 18.929 1.076 0.181 1.00 0.66 C ATOM 176 CE1 PHE A 12 16.843 1.491 1.996 1.00 0.75 C ATOM 177 CE2 PHE A 12 19.091 1.977 1.238 1.00 0.77 C ATOM 178 CZ PHE A 12 18.046 2.181 2.146 1.00 0.80 C ATOM 0 HA PHE A 12 17.934 -2.721 -1.298 1.00 0.35 H new ATOM 0 HB2 PHE A 12 18.325 -0.470 -1.842 1.00 0.47 H new ATOM 0 HB3 PHE A 12 16.592 -0.468 -1.582 1.00 0.47 H new ATOM 0 HD1 PHE A 12 15.746 0.063 0.822 1.00 0.63 H new ATOM 0 HD2 PHE A 12 19.735 0.913 -0.519 1.00 0.66 H new ATOM 0 HE1 PHE A 12 16.038 1.650 2.698 1.00 0.75 H new ATOM 0 HE2 PHE A 12 20.021 2.514 1.353 1.00 0.77 H new ATOM 0 HZ PHE A 12 18.171 2.874 2.965 1.00 0.80 H new ATOM 188 N ALA A 13 18.281 -1.517 1.769 1.00 0.44 N ATOM 189 CA ALA A 13 19.188 -1.499 2.942 1.00 0.47 C ATOM 190 C ALA A 13 19.714 -2.915 3.163 1.00 0.33 C ATOM 191 O ALA A 13 20.897 -3.137 3.280 1.00 0.34 O ATOM 192 CB ALA A 13 18.411 -1.032 4.181 1.00 0.61 C ATOM 0 H ALA A 13 17.372 -1.081 1.924 1.00 0.44 H new ATOM 0 HA ALA A 13 20.019 -0.816 2.769 1.00 0.47 H new ATOM 0 HB1 ALA A 13 19.077 -1.018 5.044 1.00 0.61 H new ATOM 0 HB2 ALA A 13 18.020 -0.029 4.009 1.00 0.61 H new ATOM 0 HB3 ALA A 13 17.584 -1.716 4.371 1.00 0.61 H new ATOM 198 N ARG A 14 18.832 -3.876 3.214 1.00 0.27 N ATOM 199 CA ARG A 14 19.268 -5.280 3.423 1.00 0.21 C ATOM 200 C ARG A 14 19.895 -5.844 2.136 1.00 0.17 C ATOM 201 O ARG A 14 20.853 -6.608 2.189 1.00 0.25 O ATOM 202 CB ARG A 14 18.066 -6.127 3.852 1.00 0.34 C ATOM 203 CG ARG A 14 17.364 -5.421 5.007 1.00 0.45 C ATOM 204 CD ARG A 14 16.179 -6.261 5.474 1.00 0.58 C ATOM 205 NE ARG A 14 16.626 -7.667 5.681 1.00 0.63 N ATOM 206 CZ ARG A 14 15.792 -8.640 5.531 1.00 0.75 C ATOM 207 NH1 ARG A 14 15.538 -9.427 6.523 1.00 0.78 N1+ ATOM 208 NH2 ARG A 14 15.211 -8.815 4.389 1.00 0.90 N ATOM 0 H ARG A 14 17.825 -3.745 3.119 1.00 0.27 H new ATOM 0 HA ARG A 14 20.024 -5.309 4.208 1.00 0.21 H new ATOM 0 HB2 ARG A 14 17.379 -6.261 3.016 1.00 0.34 H new ATOM 0 HB3 ARG A 14 18.393 -7.121 4.158 1.00 0.34 H new ATOM 0 HG2 ARG A 14 18.061 -5.267 5.831 1.00 0.45 H new ATOM 0 HG3 ARG A 14 17.022 -4.435 4.691 1.00 0.45 H new ATOM 0 HD2 ARG A 14 15.773 -5.856 6.401 1.00 0.58 H new ATOM 0 HD3 ARG A 14 15.379 -6.226 4.734 1.00 0.58 H new ATOM 0 HE ARG A 14 17.593 -7.861 5.942 1.00 0.63 H new ATOM 0 HH11 ARG A 14 15.996 -9.279 7.422 1.00 0.78 H new ATOM 0 HH12 ARG A 14 14.879 -10.197 6.407 1.00 0.78 H new ATOM 0 HH21 ARG A 14 15.413 -8.185 3.612 1.00 0.90 H new ATOM 0 HH22 ARG A 14 14.551 -9.583 4.265 1.00 0.90 H new ATOM 239 N LEU A 16 21.814 -4.576 0.296 1.00 0.35 N ATOM 240 CA LEU A 16 23.259 -4.238 0.324 1.00 0.48 C ATOM 241 C LEU A 16 23.794 -4.619 1.696 1.00 0.45 C ATOM 242 O LEU A 16 24.952 -4.926 1.853 1.00 0.55 O ATOM 243 CB LEU A 16 23.518 -2.765 0.058 1.00 0.57 C ATOM 244 CG LEU A 16 22.774 -1.899 1.079 1.00 0.54 C ATOM 245 CD1 LEU A 16 23.712 -1.529 2.231 1.00 0.64 C ATOM 246 CD2 LEU A 16 22.279 -0.623 0.398 1.00 0.68 C ATOM 0 HA LEU A 16 23.765 -4.789 -0.469 1.00 0.48 H new ATOM 0 HB2 LEU A 16 24.588 -2.562 0.110 1.00 0.57 H new ATOM 0 HB3 LEU A 16 23.194 -2.509 -0.951 1.00 0.57 H new ATOM 0 HG LEU A 16 21.926 -2.459 1.473 1.00 0.54 H new ATOM 0 HD11 LEU A 16 23.176 -0.913 2.953 1.00 0.64 H new ATOM 0 HD12 LEU A 16 24.064 -2.438 2.720 1.00 0.64 H new ATOM 0 HD13 LEU A 16 24.565 -0.973 1.842 1.00 0.64 H new ATOM 0 HD21 LEU A 16 21.749 -0.006 1.123 1.00 0.68 H new ATOM 0 HD22 LEU A 16 23.130 -0.068 0.002 1.00 0.68 H new ATOM 0 HD23 LEU A 16 21.605 -0.884 -0.418 1.00 0.68 H new ATOM 258 N ALA A 17 22.949 -4.624 2.696 1.00 0.34 N ATOM 259 CA ALA A 17 23.417 -5.021 4.055 1.00 0.36 C ATOM 260 C ALA A 17 24.211 -6.309 3.897 1.00 0.42 C ATOM 261 O ALA A 17 25.235 -6.501 4.522 1.00 0.50 O ATOM 262 CB ALA A 17 22.226 -5.260 4.987 1.00 0.34 C ATOM 0 H ALA A 17 21.963 -4.372 2.630 1.00 0.34 H new ATOM 0 HA ALA A 17 24.028 -4.231 4.491 1.00 0.36 H new ATOM 0 HB1 ALA A 17 22.588 -5.549 5.974 1.00 0.34 H new ATOM 0 HB2 ALA A 17 21.639 -4.345 5.069 1.00 0.34 H new ATOM 0 HB3 ALA A 17 21.601 -6.056 4.582 1.00 0.34 H new ATOM 268 N ASN A 18 23.762 -7.189 3.034 1.00 0.44 N ATOM 269 CA ASN A 18 24.535 -8.449 2.819 1.00 0.59 C ATOM 270 C ASN A 18 25.805 -8.139 1.997 1.00 0.69 C ATOM 271 O ASN A 18 26.696 -8.956 1.893 1.00 0.82 O ATOM 272 CB ASN A 18 23.672 -9.480 2.083 1.00 0.63 C ATOM 273 CG ASN A 18 22.987 -8.842 0.877 1.00 0.59 C ATOM 274 OD1 ASN A 18 22.178 -9.466 0.228 1.00 0.68 O ATOM 275 ND2 ASN A 18 23.271 -7.621 0.548 1.00 0.52 N ATOM 0 H ASN A 18 22.911 -7.092 2.480 1.00 0.44 H new ATOM 0 HA ASN A 18 24.822 -8.863 3.786 1.00 0.59 H new ATOM 0 HB2 ASN A 18 24.292 -10.315 1.757 1.00 0.63 H new ATOM 0 HB3 ASN A 18 22.922 -9.886 2.762 1.00 0.63 H new ATOM 0 HD21 ASN A 18 22.813 -7.190 -0.255 1.00 0.52 H new ATOM 0 HD22 ASN A 18 23.952 -7.091 1.092 1.00 0.52 H new ATOM 282 N TYR A 19 25.895 -6.953 1.437 1.00 0.68 N ATOM 283 CA TYR A 19 27.096 -6.549 0.642 1.00 0.82 C ATOM 284 C TYR A 19 26.930 -5.113 0.119 1.00 0.82 C ATOM 285 O TYR A 19 27.733 -4.251 0.401 1.00 0.89 O ATOM 286 CB TYR A 19 27.308 -7.526 -0.529 1.00 0.95 C ATOM 287 CG TYR A 19 26.417 -7.149 -1.687 1.00 0.90 C ATOM 288 CD1 TYR A 19 26.874 -6.242 -2.651 1.00 1.00 C ATOM 289 CD2 TYR A 19 25.131 -7.686 -1.787 1.00 0.79 C ATOM 290 CE1 TYR A 19 26.042 -5.874 -3.713 1.00 1.00 C ATOM 291 CE2 TYR A 19 24.300 -7.319 -2.851 1.00 0.78 C ATOM 292 CZ TYR A 19 24.756 -6.412 -3.814 1.00 0.88 C ATOM 293 OH TYR A 19 23.941 -6.047 -4.865 1.00 0.91 O ATOM 0 H TYR A 19 25.171 -6.237 1.501 1.00 0.68 H new ATOM 0 HA TYR A 19 27.973 -6.582 1.288 1.00 0.82 H new ATOM 0 HB2 TYR A 19 28.352 -7.509 -0.843 1.00 0.95 H new ATOM 0 HB3 TYR A 19 27.088 -8.544 -0.208 1.00 0.95 H new ATOM 0 HD1 TYR A 19 27.868 -5.827 -2.574 1.00 1.00 H new ATOM 0 HD2 TYR A 19 24.778 -8.385 -1.043 1.00 0.79 H new ATOM 0 HE1 TYR A 19 26.394 -5.173 -4.456 1.00 1.00 H new ATOM 0 HE2 TYR A 19 23.307 -7.736 -2.929 1.00 0.78 H new ATOM 0 HH TYR A 19 23.081 -6.511 -4.789 1.00 0.91 H new