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+ -105:sc= -2.3 (180deg=-4.07!) USER MOD Single : A 18 ASN : amide:sc= -10.9! C(o=-11!,f=-2.3!) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 59 N LEU A 5 10.081 6.428 0.747 1.00 0.24 N ATOM 60 CA LEU A 5 10.021 4.982 1.074 1.00 0.45 C ATOM 61 C LEU A 5 9.760 4.231 -0.230 1.00 0.61 C ATOM 62 O LEU A 5 10.405 3.240 -0.529 1.00 0.88 O ATOM 63 CB LEU A 5 8.886 4.721 2.067 1.00 0.55 C ATOM 64 CG LEU A 5 9.248 5.325 3.425 1.00 0.52 C ATOM 65 CD1 LEU A 5 8.007 5.350 4.315 1.00 0.72 C ATOM 66 CD2 LEU A 5 10.331 4.473 4.095 1.00 0.74 C ATOM 0 HA LEU A 5 10.954 4.648 1.529 1.00 0.45 H new ATOM 0 HB2 LEU A 5 7.958 5.158 1.698 1.00 0.55 H new ATOM 0 HB3 LEU A 5 8.716 3.649 2.167 1.00 0.55 H new ATOM 0 HG LEU A 5 9.620 6.340 3.281 1.00 0.52 H new ATOM 0 HD11 LEU A 5 8.262 5.780 5.283 1.00 0.72 H new ATOM 0 HD12 LEU A 5 7.233 5.954 3.843 1.00 0.72 H new ATOM 0 HD13 LEU A 5 7.639 4.334 4.455 1.00 0.72 H new ATOM 0 HD21 LEU A 5 10.587 4.905 5.062 1.00 0.74 H new ATOM 0 HD22 LEU A 5 9.959 3.458 4.238 1.00 0.74 H new ATOM 0 HD23 LEU A 5 11.218 4.448 3.462 1.00 0.74 H new ATOM 78 N ALA A 6 8.835 4.720 -1.027 1.00 0.51 N ATOM 79 CA ALA A 6 8.553 4.060 -2.335 1.00 0.72 C ATOM 80 C ALA A 6 9.836 4.098 -3.173 1.00 0.81 C ATOM 81 O ALA A 6 10.222 3.124 -3.787 1.00 1.10 O ATOM 82 CB ALA A 6 7.433 4.815 -3.060 1.00 0.65 C ATOM 0 H ALA A 6 8.268 5.544 -0.825 1.00 0.51 H new ATOM 0 HA ALA A 6 8.236 3.029 -2.181 1.00 0.72 H new ATOM 0 HB1 ALA A 6 7.228 4.332 -4.015 1.00 0.65 H new ATOM 0 HB2 ALA A 6 6.532 4.805 -2.447 1.00 0.65 H new ATOM 0 HB3 ALA A 6 7.742 5.846 -3.234 1.00 0.65 H new ATOM 105 N LYS A 8 12.544 3.854 -2.151 1.00 0.76 N ATOM 106 CA LYS A 8 13.564 3.215 -1.277 1.00 0.77 C ATOM 107 C LYS A 8 13.266 1.739 -1.083 1.00 0.69 C ATOM 108 O LYS A 8 14.058 0.893 -1.444 1.00 0.64 O ATOM 109 CB LYS A 8 13.566 3.891 0.088 1.00 0.88 C ATOM 110 CG LYS A 8 14.788 3.403 0.859 1.00 0.86 C ATOM 111 CD LYS A 8 15.914 4.442 0.749 1.00 0.98 C ATOM 112 CE LYS A 8 16.366 4.604 -0.708 1.00 1.01 C ATOM 113 NZ LYS A 8 15.506 5.618 -1.400 1.00 1.41 N1+ ATOM 0 HA LYS A 8 14.536 3.324 -1.758 1.00 0.77 H new ATOM 0 HB2 LYS A 8 13.595 4.975 -0.024 1.00 0.88 H new ATOM 0 HB3 LYS A 8 12.652 3.652 0.632 1.00 0.88 H new ATOM 0 HG2 LYS A 8 14.530 3.241 1.905 1.00 0.86 H new ATOM 0 HG3 LYS A 8 15.123 2.445 0.461 1.00 0.86 H new ATOM 0 HD2 LYS A 8 15.569 5.401 1.136 1.00 0.98 H new ATOM 0 HD3 LYS A 8 16.759 4.135 1.365 1.00 0.98 H new ATOM 0 HE2 LYS A 8 17.410 4.916 -0.741 1.00 1.01 H new ATOM 0 HE3 LYS A 8 16.303 3.647 -1.226 1.00 1.01 H new ATOM 0 HZ1 LYS A 8 14.841 5.133 -2.036 1.00 1.41 H new ATOM 0 HZ2 LYS A 8 14.973 6.163 -0.692 1.00 1.41 H new ATOM 0 HZ3 LYS A 8 16.106 6.263 -1.953 1.00 1.41 H new ATOM 127 N ALA A 9 12.157 1.421 -0.472 1.00 0.71 N ATOM 128 CA ALA A 9 11.845 -0.011 -0.209 1.00 0.66 C ATOM 129 C ALA A 9 13.003 -0.580 0.626 1.00 0.62 C ATOM 130 O ALA A 9 13.941 -1.143 0.092 1.00 0.54 O ATOM 131 CB ALA A 9 11.721 -0.769 -1.537 1.00 0.61 C ATOM 0 H ALA A 9 11.457 2.088 -0.145 1.00 0.71 H new ATOM 0 HA ALA A 9 10.901 -0.115 0.325 1.00 0.66 H new ATOM 0 HB1 ALA A 9 11.493 -1.816 -1.338 1.00 0.61 H new ATOM 0 HB2 ALA A 9 10.921 -0.330 -2.133 1.00 0.61 H new ATOM 0 HB3 ALA A 9 12.661 -0.700 -2.084 1.00 0.61 H new ATOM 137 N PRO A 10 12.953 -0.399 1.934 1.00 0.69 N ATOM 138 CA PRO A 10 14.023 -0.854 2.877 1.00 0.67 C ATOM 139 C PRO A 10 14.648 -2.200 2.490 1.00 0.56 C ATOM 140 O PRO A 10 15.712 -2.560 2.960 1.00 0.56 O ATOM 141 CB PRO A 10 13.312 -0.932 4.241 1.00 0.78 C ATOM 142 CG PRO A 10 11.893 -0.496 4.005 1.00 0.85 C ATOM 143 CD PRO A 10 11.874 0.252 2.674 1.00 0.81 C ATOM 0 HA PRO A 10 14.869 -0.167 2.873 1.00 0.67 H new ATOM 0 HB2 PRO A 10 13.346 -1.946 4.639 1.00 0.78 H new ATOM 0 HB3 PRO A 10 13.800 -0.287 4.971 1.00 0.78 H new ATOM 0 HG2 PRO A 10 11.225 -1.357 3.974 1.00 0.85 H new ATOM 0 HG3 PRO A 10 11.547 0.147 4.814 1.00 0.85 H new ATOM 0 HD2 PRO A 10 10.915 0.153 2.166 1.00 0.81 H new ATOM 0 HD3 PRO A 10 12.057 1.319 2.805 1.00 0.81 H new ATOM 168 N PHE A 12 16.064 -2.621 -0.043 1.00 0.36 N ATOM 169 CA PHE A 12 17.346 -2.203 -0.676 1.00 0.35 C ATOM 170 C PHE A 12 18.400 -2.097 0.434 1.00 0.35 C ATOM 171 O PHE A 12 19.542 -2.495 0.278 1.00 0.33 O ATOM 172 CB PHE A 12 17.165 -0.835 -1.355 1.00 0.47 C ATOM 173 CG PHE A 12 17.424 0.262 -0.350 1.00 0.57 C ATOM 174 CD1 PHE A 12 16.531 0.463 0.707 1.00 0.63 C ATOM 175 CD2 PHE A 12 18.570 1.059 -0.456 1.00 0.66 C ATOM 176 CE1 PHE A 12 16.779 1.454 1.656 1.00 0.75 C ATOM 177 CE2 PHE A 12 18.816 2.058 0.493 1.00 0.77 C ATOM 178 CZ PHE A 12 17.918 2.252 1.551 1.00 0.80 C ATOM 0 HA PHE A 12 17.657 -2.926 -1.430 1.00 0.35 H new ATOM 0 HB2 PHE A 12 17.851 -0.741 -2.197 1.00 0.47 H new ATOM 0 HB3 PHE A 12 16.155 -0.746 -1.755 1.00 0.47 H new ATOM 0 HD1 PHE A 12 15.646 -0.151 0.789 1.00 0.63 H new ATOM 0 HD2 PHE A 12 19.264 0.903 -1.269 1.00 0.66 H new ATOM 0 HE1 PHE A 12 16.089 1.604 2.473 1.00 0.75 H new ATOM 0 HE2 PHE A 12 19.696 2.678 0.410 1.00 0.77 H new ATOM 0 HZ PHE A 12 18.108 3.020 2.286 1.00 0.80 H new ATOM 188 N ALA A 13 17.999 -1.570 1.568 1.00 0.44 N ATOM 189 CA ALA A 13 18.930 -1.427 2.714 1.00 0.47 C ATOM 190 C ALA A 13 19.497 -2.804 3.033 1.00 0.33 C ATOM 191 O ALA A 13 20.690 -2.987 3.126 1.00 0.34 O ATOM 192 CB ALA A 13 18.171 -0.885 3.930 1.00 0.61 C ATOM 0 H ALA A 13 17.053 -1.231 1.742 1.00 0.44 H new ATOM 0 HA ALA A 13 19.734 -0.734 2.467 1.00 0.47 H new ATOM 0 HB1 ALA A 13 18.857 -0.781 4.770 1.00 0.61 H new ATOM 0 HB2 ALA A 13 17.743 0.088 3.688 1.00 0.61 H new ATOM 0 HB3 ALA A 13 17.372 -1.576 4.198 1.00 0.61 H new ATOM 198 N ARG A 14 18.644 -3.783 3.188 1.00 0.27 N ATOM 199 CA ARG A 14 19.140 -5.150 3.481 1.00 0.21 C ATOM 200 C ARG A 14 19.812 -5.720 2.221 1.00 0.17 C ATOM 201 O ARG A 14 20.817 -6.422 2.306 1.00 0.25 O ATOM 202 CB ARG A 14 17.977 -6.042 3.938 1.00 0.34 C ATOM 203 CG ARG A 14 17.225 -5.329 5.058 1.00 0.45 C ATOM 204 CD ARG A 14 16.108 -6.234 5.583 1.00 0.58 C ATOM 205 NE ARG A 14 15.292 -5.490 6.591 1.00 0.63 N ATOM 206 CZ ARG A 14 15.734 -5.324 7.799 1.00 0.75 C ATOM 207 NH1 ARG A 14 16.538 -4.348 8.061 1.00 0.78 N1+ ATOM 208 NH2 ARG A 14 15.368 -6.134 8.736 1.00 0.90 N ATOM 0 H ARG A 14 17.630 -3.691 3.124 1.00 0.27 H new ATOM 0 HA ARG A 14 19.873 -5.116 4.287 1.00 0.21 H new ATOM 0 HB2 ARG A 14 17.307 -6.246 3.103 1.00 0.34 H new ATOM 0 HB3 ARG A 14 18.353 -7.004 4.288 1.00 0.34 H new ATOM 0 HG2 ARG A 14 17.911 -5.075 5.866 1.00 0.45 H new ATOM 0 HG3 ARG A 14 16.806 -4.393 4.690 1.00 0.45 H new ATOM 0 HD2 ARG A 14 15.475 -6.563 4.759 1.00 0.58 H new ATOM 0 HD3 ARG A 14 16.534 -7.130 6.035 1.00 0.58 H new ATOM 0 HE ARG A 14 14.383 -5.111 6.327 1.00 0.63 H new ATOM 0 HH11 ARG A 14 16.824 -3.710 7.319 1.00 0.78 H new ATOM 0 HH12 ARG A 14 16.887 -4.215 9.010 1.00 0.78 H new ATOM 0 HH21 ARG A 14 14.732 -6.903 8.526 1.00 0.90 H new ATOM 0 HH22 ARG A 14 15.715 -6.005 9.686 1.00 0.90 H new ATOM 239 N LEU A 16 21.708 -4.405 0.312 1.00 0.35 N ATOM 240 CA LEU A 16 23.145 -4.030 0.313 1.00 0.48 C ATOM 241 C LEU A 16 23.698 -4.335 1.694 1.00 0.45 C ATOM 242 O LEU A 16 24.869 -4.583 1.860 1.00 0.55 O ATOM 243 CB LEU A 16 23.371 -2.567 -0.030 1.00 0.57 C ATOM 244 CG LEU A 16 22.647 -1.653 0.965 1.00 0.54 C ATOM 245 CD1 LEU A 16 23.604 -1.246 2.087 1.00 0.64 C ATOM 246 CD2 LEU A 16 22.165 -0.397 0.240 1.00 0.68 C ATOM 0 HA LEU A 16 23.658 -4.605 -0.458 1.00 0.48 H new ATOM 0 HB2 LEU A 16 24.439 -2.348 -0.020 1.00 0.57 H new ATOM 0 HB3 LEU A 16 23.014 -2.367 -1.040 1.00 0.57 H new ATOM 0 HG LEU A 16 21.797 -2.187 1.389 1.00 0.54 H new ATOM 0 HD11 LEU A 16 23.084 -0.596 2.791 1.00 0.64 H new ATOM 0 HD12 LEU A 16 23.955 -2.137 2.607 1.00 0.64 H new ATOM 0 HD13 LEU A 16 24.456 -0.714 1.664 1.00 0.64 H new ATOM 0 HD21 LEU A 16 21.650 0.255 0.945 1.00 0.68 H new ATOM 0 HD22 LEU A 16 23.020 0.130 -0.183 1.00 0.68 H new ATOM 0 HD23 LEU A 16 21.481 -0.679 -0.560 1.00 0.68 H new ATOM 258 N ALA A 17 22.852 -4.349 2.688 1.00 0.34 N ATOM 259 CA ALA A 17 23.329 -4.679 4.058 1.00 0.36 C ATOM 260 C ALA A 17 24.191 -5.930 3.949 1.00 0.42 C ATOM 261 O ALA A 17 25.240 -6.026 4.552 1.00 0.50 O ATOM 262 CB ALA A 17 22.141 -4.948 4.986 1.00 0.34 C ATOM 0 H ALA A 17 21.855 -4.147 2.610 1.00 0.34 H new ATOM 0 HA ALA A 17 23.898 -3.847 4.473 1.00 0.36 H new ATOM 0 HB1 ALA A 17 22.506 -5.188 5.985 1.00 0.34 H new ATOM 0 HB2 ALA A 17 21.509 -4.061 5.034 1.00 0.34 H new ATOM 0 HB3 ALA A 17 21.561 -5.787 4.601 1.00 0.34 H new ATOM 268 N ASN A 18 23.771 -6.885 3.152 1.00 0.44 N ATOM 269 CA ASN A 18 24.617 -8.111 2.991 1.00 0.59 C ATOM 270 C ASN A 18 25.861 -7.776 2.135 1.00 0.69 C ATOM 271 O ASN A 18 26.804 -8.539 2.082 1.00 0.82 O ATOM 272 CB ASN A 18 23.813 -9.234 2.326 1.00 0.63 C ATOM 273 CG ASN A 18 23.076 -8.715 1.097 1.00 0.59 C ATOM 274 OD1 ASN A 18 22.392 -9.457 0.429 1.00 0.68 O ATOM 275 ND2 ASN A 18 23.189 -7.471 0.759 1.00 0.52 N ATOM 0 H ASN A 18 22.902 -6.872 2.618 1.00 0.44 H new ATOM 0 HA ASN A 18 24.936 -8.450 3.977 1.00 0.59 H new ATOM 0 HB2 ASN A 18 24.482 -10.046 2.039 1.00 0.63 H new ATOM 0 HB3 ASN A 18 23.098 -9.646 3.038 1.00 0.63 H new ATOM 0 HD21 ASN A 18 22.703 -7.121 -0.066 1.00 0.52 H new ATOM 0 HD22 ASN A 18 23.764 -6.841 1.318 1.00 0.52 H new ATOM 282 N TYR A 19 25.871 -6.631 1.488 1.00 0.68 N ATOM 283 CA TYR A 19 27.047 -6.216 0.656 1.00 0.82 C ATOM 284 C TYR A 19 26.818 -4.814 0.078 1.00 0.82 C ATOM 285 O TYR A 19 27.592 -3.909 0.308 1.00 0.89 O ATOM 286 CB TYR A 19 27.277 -7.222 -0.486 1.00 0.95 C ATOM 287 CG TYR A 19 26.208 -7.056 -1.542 1.00 0.90 C ATOM 288 CD1 TYR A 19 24.991 -7.724 -1.411 1.00 1.00 C ATOM 289 CD2 TYR A 19 26.429 -6.211 -2.638 1.00 0.79 C ATOM 290 CE1 TYR A 19 23.989 -7.552 -2.371 1.00 1.00 C ATOM 291 CE2 TYR A 19 25.426 -6.041 -3.602 1.00 0.78 C ATOM 292 CZ TYR A 19 24.206 -6.711 -3.466 1.00 0.88 C ATOM 293 OH TYR A 19 23.215 -6.541 -4.410 1.00 0.91 O ATOM 0 H TYR A 19 25.104 -5.959 1.502 1.00 0.68 H new ATOM 0 HA TYR A 19 27.932 -6.198 1.292 1.00 0.82 H new ATOM 0 HB2 TYR A 19 28.262 -7.067 -0.926 1.00 0.95 H new ATOM 0 HB3 TYR A 19 27.259 -8.239 -0.095 1.00 0.95 H new ATOM 0 HD1 TYR A 19 24.822 -8.376 -0.566 1.00 1.00 H new ATOM 0 HD2 TYR A 19 27.371 -5.692 -2.740 1.00 0.79 H new ATOM 0 HE1 TYR A 19 23.047 -8.069 -2.266 1.00 1.00 H new ATOM 0 HE2 TYR A 19 25.595 -5.393 -4.449 1.00 0.78 H new ATOM 0 HH TYR A 19 23.527 -5.924 -5.104 1.00 0.91 H new