USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, rem=0, adj=3 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+ -114:sc= -2.65! (180deg=-4.47!) USER MOD Single : A 18 ASN :FLIP amide:sc= -1.56 F(o=-10!,f=-1.6) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 59 N LEU A 5 9.971 6.408 0.780 1.00 0.24 N ATOM 60 CA LEU A 5 9.871 4.954 1.047 1.00 0.45 C ATOM 61 C LEU A 5 9.742 4.246 -0.298 1.00 0.61 C ATOM 62 O LEU A 5 10.405 3.255 -0.555 1.00 0.88 O ATOM 63 CB LEU A 5 8.639 4.670 1.909 1.00 0.55 C ATOM 64 CG LEU A 5 8.914 5.106 3.350 1.00 0.52 C ATOM 65 CD1 LEU A 5 7.592 5.222 4.108 1.00 0.72 C ATOM 66 CD2 LEU A 5 9.799 4.065 4.038 1.00 0.74 C ATOM 0 HA LEU A 5 10.752 4.599 1.581 1.00 0.45 H new ATOM 0 HB2 LEU A 5 7.775 5.204 1.515 1.00 0.55 H new ATOM 0 HB3 LEU A 5 8.398 3.607 1.879 1.00 0.55 H new ATOM 0 HG LEU A 5 9.420 6.071 3.346 1.00 0.52 H new ATOM 0 HD11 LEU A 5 7.787 5.532 5.134 1.00 0.72 H new ATOM 0 HD12 LEU A 5 6.956 5.961 3.620 1.00 0.72 H new ATOM 0 HD13 LEU A 5 7.088 4.255 4.111 1.00 0.72 H new ATOM 0 HD21 LEU A 5 9.995 4.375 5.064 1.00 0.74 H new ATOM 0 HD22 LEU A 5 9.291 3.101 4.041 1.00 0.74 H new ATOM 0 HD23 LEU A 5 10.742 3.976 3.499 1.00 0.74 H new ATOM 78 N ALA A 6 8.913 4.769 -1.177 1.00 0.51 N ATOM 79 CA ALA A 6 8.773 4.141 -2.523 1.00 0.72 C ATOM 80 C ALA A 6 10.135 4.201 -3.223 1.00 0.81 C ATOM 81 O ALA A 6 10.581 3.244 -3.821 1.00 1.10 O ATOM 82 CB ALA A 6 7.729 4.902 -3.346 1.00 0.65 C ATOM 0 H ALA A 6 8.336 5.595 -1.018 1.00 0.51 H new ATOM 0 HA ALA A 6 8.447 3.106 -2.424 1.00 0.72 H new ATOM 0 HB1 ALA A 6 7.631 4.439 -4.328 1.00 0.65 H new ATOM 0 HB2 ALA A 6 6.768 4.871 -2.833 1.00 0.65 H new ATOM 0 HB3 ALA A 6 8.044 5.939 -3.464 1.00 0.65 H new ATOM 105 N LYS A 8 12.707 3.899 -1.949 1.00 0.76 N ATOM 106 CA LYS A 8 13.617 3.222 -0.990 1.00 0.77 C ATOM 107 C LYS A 8 13.288 1.742 -0.893 1.00 0.69 C ATOM 108 O LYS A 8 14.115 0.902 -1.182 1.00 0.64 O ATOM 109 CB LYS A 8 13.458 3.844 0.391 1.00 0.88 C ATOM 110 CG LYS A 8 14.572 3.316 1.290 1.00 0.86 C ATOM 111 CD LYS A 8 15.716 4.341 1.354 1.00 0.98 C ATOM 112 CE LYS A 8 16.308 4.600 -0.039 1.00 1.01 C ATOM 113 NZ LYS A 8 15.507 5.648 -0.749 1.00 1.41 N1+ ATOM 0 HA LYS A 8 14.640 3.342 -1.346 1.00 0.77 H new ATOM 0 HB2 LYS A 8 13.507 4.931 0.325 1.00 0.88 H new ATOM 0 HB3 LYS A 8 12.483 3.594 0.809 1.00 0.88 H new ATOM 0 HG2 LYS A 8 14.185 3.126 2.291 1.00 0.86 H new ATOM 0 HG3 LYS A 8 14.943 2.366 0.906 1.00 0.86 H new ATOM 0 HD2 LYS A 8 15.347 5.276 1.775 1.00 0.98 H new ATOM 0 HD3 LYS A 8 16.497 3.977 2.022 1.00 0.98 H new ATOM 0 HE2 LYS A 8 17.345 4.923 0.052 1.00 1.01 H new ATOM 0 HE3 LYS A 8 16.311 3.677 -0.619 1.00 1.01 H new ATOM 0 HZ1 LYS A 8 15.034 5.225 -1.573 1.00 1.41 H new ATOM 0 HZ2 LYS A 8 14.792 6.037 -0.101 1.00 1.41 H new ATOM 0 HZ3 LYS A 8 16.138 6.411 -1.067 1.00 1.41 H new ATOM 127 N ALA A 9 12.107 1.413 -0.448 1.00 0.71 N ATOM 128 CA ALA A 9 11.751 -0.021 -0.286 1.00 0.66 C ATOM 129 C ALA A 9 12.740 -0.624 0.721 1.00 0.62 C ATOM 130 O ALA A 9 13.736 -1.204 0.338 1.00 0.54 O ATOM 131 CB ALA A 9 11.860 -0.738 -1.640 1.00 0.61 C ATOM 0 H ALA A 9 11.375 2.075 -0.190 1.00 0.71 H new ATOM 0 HA ALA A 9 10.728 -0.134 0.072 1.00 0.66 H new ATOM 0 HB1 ALA A 9 11.598 -1.789 -1.517 1.00 0.61 H new ATOM 0 HB2 ALA A 9 11.178 -0.275 -2.353 1.00 0.61 H new ATOM 0 HB3 ALA A 9 12.882 -0.660 -2.012 1.00 0.61 H new ATOM 137 N PRO A 10 12.477 -0.441 2.004 1.00 0.69 N ATOM 138 CA PRO A 10 13.347 -0.914 3.140 1.00 0.67 C ATOM 139 C PRO A 10 14.015 -2.292 2.943 1.00 0.56 C ATOM 140 O PRO A 10 14.655 -2.817 3.841 1.00 0.56 O ATOM 141 CB PRO A 10 12.399 -0.935 4.354 1.00 0.78 C ATOM 142 CG PRO A 10 11.062 -0.470 3.858 1.00 0.85 C ATOM 143 CD PRO A 10 11.302 0.249 2.535 1.00 0.81 C ATOM 0 HA PRO A 10 14.203 -0.247 3.245 1.00 0.67 H new ATOM 0 HB2 PRO A 10 12.329 -1.938 4.775 1.00 0.78 H new ATOM 0 HB3 PRO A 10 12.768 -0.282 5.145 1.00 0.78 H new ATOM 0 HG2 PRO A 10 10.387 -1.315 3.721 1.00 0.85 H new ATOM 0 HG3 PRO A 10 10.594 0.198 4.581 1.00 0.85 H new ATOM 0 HD2 PRO A 10 10.445 0.164 1.866 1.00 0.81 H new ATOM 0 HD3 PRO A 10 11.488 1.313 2.680 1.00 0.81 H new ATOM 168 N PHE A 12 16.052 -2.618 0.320 1.00 0.36 N ATOM 169 CA PHE A 12 17.344 -2.200 -0.291 1.00 0.35 C ATOM 170 C PHE A 12 18.406 -2.156 0.813 1.00 0.35 C ATOM 171 O PHE A 12 19.522 -2.607 0.642 1.00 0.33 O ATOM 172 CB PHE A 12 17.184 -0.798 -0.902 1.00 0.47 C ATOM 173 CG PHE A 12 17.322 0.230 0.195 1.00 0.57 C ATOM 174 CD1 PHE A 12 18.468 1.031 0.269 1.00 0.63 C ATOM 175 CD2 PHE A 12 16.317 0.356 1.159 1.00 0.66 C ATOM 176 CE1 PHE A 12 18.603 1.957 1.308 1.00 0.75 C ATOM 177 CE2 PHE A 12 16.452 1.282 2.193 1.00 0.77 C ATOM 178 CZ PHE A 12 17.593 2.080 2.269 1.00 0.80 C ATOM 0 HA PHE A 12 17.640 -2.902 -1.071 1.00 0.35 H new ATOM 0 HB2 PHE A 12 17.939 -0.633 -1.671 1.00 0.47 H new ATOM 0 HB3 PHE A 12 16.211 -0.706 -1.385 1.00 0.47 H new ATOM 0 HD1 PHE A 12 19.245 0.934 -0.474 1.00 0.63 H new ATOM 0 HD2 PHE A 12 15.435 -0.265 1.103 1.00 0.66 H new ATOM 0 HE1 PHE A 12 19.486 2.577 1.369 1.00 0.75 H new ATOM 0 HE2 PHE A 12 15.673 1.381 2.935 1.00 0.77 H new ATOM 0 HZ PHE A 12 17.698 2.795 3.072 1.00 0.80 H new ATOM 188 N ALA A 13 18.045 -1.616 1.952 1.00 0.44 N ATOM 189 CA ALA A 13 18.995 -1.524 3.090 1.00 0.47 C ATOM 190 C ALA A 13 19.635 -2.896 3.306 1.00 0.33 C ATOM 191 O ALA A 13 20.839 -3.032 3.337 1.00 0.34 O ATOM 192 CB ALA A 13 18.232 -1.104 4.353 1.00 0.61 C ATOM 0 H ALA A 13 17.119 -1.232 2.138 1.00 0.44 H new ATOM 0 HA ALA A 13 19.768 -0.786 2.877 1.00 0.47 H new ATOM 0 HB1 ALA A 13 18.926 -1.035 5.191 1.00 0.61 H new ATOM 0 HB2 ALA A 13 17.763 -0.134 4.189 1.00 0.61 H new ATOM 0 HB3 ALA A 13 17.464 -1.844 4.577 1.00 0.61 H new ATOM 198 N ARG A 14 18.830 -3.915 3.447 1.00 0.27 N ATOM 199 CA ARG A 14 19.382 -5.278 3.656 1.00 0.21 C ATOM 200 C ARG A 14 19.945 -5.826 2.335 1.00 0.17 C ATOM 201 O ARG A 14 20.960 -6.515 2.323 1.00 0.25 O ATOM 202 CB ARG A 14 18.283 -6.204 4.200 1.00 0.34 C ATOM 203 CG ARG A 14 17.581 -5.505 5.360 1.00 0.45 C ATOM 204 CD ARG A 14 16.463 -6.400 5.893 1.00 0.58 C ATOM 205 NE ARG A 14 15.239 -6.205 5.059 1.00 0.63 N ATOM 206 CZ ARG A 14 14.182 -5.665 5.577 1.00 0.75 C ATOM 207 NH1 ARG A 14 13.861 -4.444 5.289 1.00 0.78 N1+ ATOM 208 NH2 ARG A 14 13.450 -6.352 6.388 1.00 0.90 N ATOM 0 H ARG A 14 17.812 -3.858 3.426 1.00 0.27 H new ATOM 0 HA ARG A 14 20.193 -5.231 4.383 1.00 0.21 H new ATOM 0 HB2 ARG A 14 17.567 -6.442 3.414 1.00 0.34 H new ATOM 0 HB3 ARG A 14 18.715 -7.147 4.534 1.00 0.34 H new ATOM 0 HG2 ARG A 14 18.296 -5.287 6.153 1.00 0.45 H new ATOM 0 HG3 ARG A 14 17.171 -4.551 5.029 1.00 0.45 H new ATOM 0 HD2 ARG A 14 16.773 -7.445 5.867 1.00 0.58 H new ATOM 0 HD3 ARG A 14 16.251 -6.157 6.934 1.00 0.58 H new ATOM 0 HE ARG A 14 15.236 -6.497 4.082 1.00 0.63 H new ATOM 0 HH11 ARG A 14 14.442 -3.901 4.650 1.00 0.78 H new ATOM 0 HH12 ARG A 14 13.027 -4.025 5.701 1.00 0.78 H new ATOM 0 HH21 ARG A 14 13.706 -7.313 6.617 1.00 0.90 H new ATOM 0 HH22 ARG A 14 12.616 -5.934 6.800 1.00 0.90 H new ATOM 239 N LEU A 16 21.617 -4.453 0.292 1.00 0.35 N ATOM 240 CA LEU A 16 23.033 -4.025 0.169 1.00 0.48 C ATOM 241 C LEU A 16 23.721 -4.342 1.486 1.00 0.45 C ATOM 242 O LEU A 16 24.905 -4.575 1.534 1.00 0.55 O ATOM 243 CB LEU A 16 23.184 -2.548 -0.155 1.00 0.57 C ATOM 244 CG LEU A 16 22.543 -1.679 0.935 1.00 0.54 C ATOM 245 CD1 LEU A 16 23.585 -1.325 1.998 1.00 0.64 C ATOM 246 CD2 LEU A 16 22.012 -0.388 0.308 1.00 0.68 C ATOM 0 HA LEU A 16 23.487 -4.562 -0.664 1.00 0.48 H new ATOM 0 HB2 LEU A 16 24.241 -2.299 -0.249 1.00 0.57 H new ATOM 0 HB3 LEU A 16 22.719 -2.333 -1.117 1.00 0.57 H new ATOM 0 HG LEU A 16 21.726 -2.232 1.398 1.00 0.54 H new ATOM 0 HD11 LEU A 16 23.123 -0.708 2.769 1.00 0.64 H new ATOM 0 HD12 LEU A 16 23.971 -2.240 2.448 1.00 0.64 H new ATOM 0 HD13 LEU A 16 24.404 -0.775 1.535 1.00 0.64 H new ATOM 0 HD21 LEU A 16 21.556 0.231 1.081 1.00 0.68 H new ATOM 0 HD22 LEU A 16 22.835 0.157 -0.155 1.00 0.68 H new ATOM 0 HD23 LEU A 16 21.266 -0.631 -0.449 1.00 0.68 H new ATOM 258 N ALA A 17 22.974 -4.381 2.559 1.00 0.34 N ATOM 259 CA ALA A 17 23.588 -4.722 3.873 1.00 0.36 C ATOM 260 C ALA A 17 24.461 -5.952 3.659 1.00 0.42 C ATOM 261 O ALA A 17 25.562 -6.039 4.161 1.00 0.50 O ATOM 262 CB ALA A 17 22.501 -5.035 4.904 1.00 0.34 C ATOM 0 H ALA A 17 21.972 -4.192 2.581 1.00 0.34 H new ATOM 0 HA ALA A 17 24.176 -3.884 4.246 1.00 0.36 H new ATOM 0 HB1 ALA A 17 22.965 -5.282 5.859 1.00 0.34 H new ATOM 0 HB2 ALA A 17 21.856 -4.165 5.029 1.00 0.34 H new ATOM 0 HB3 ALA A 17 21.906 -5.881 4.560 1.00 0.34 H new ATOM 268 N ASN A 18 23.984 -6.898 2.886 1.00 0.44 N ATOM 269 CA ASN A 18 24.824 -8.106 2.618 1.00 0.59 C ATOM 270 C ASN A 18 25.972 -7.738 1.650 1.00 0.69 C ATOM 271 O ASN A 18 26.904 -8.496 1.471 1.00 0.82 O ATOM 272 CB ASN A 18 23.969 -9.223 2.012 1.00 0.63 C ATOM 273 CG ASN A 18 23.088 -8.673 0.894 1.00 0.59 C ATOM 274 OD1 ASN A 18 23.215 -7.439 0.527 1.00 0.68 O flip ATOM 275 ND2 ASN A 18 22.273 -9.381 0.345 1.00 0.52 N flip ATOM 0 H ASN A 18 23.068 -6.888 2.437 1.00 0.44 H new ATOM 0 HA ASN A 18 25.245 -8.459 3.559 1.00 0.59 H new ATOM 0 HB2 ASN A 18 24.613 -10.011 1.622 1.00 0.63 H new ATOM 0 HB3 ASN A 18 23.347 -9.673 2.785 1.00 0.63 H new ATOM 0 HD21 ASN A 18 22.169 -10.355 0.630 1.00 0.52 H new ATOM 0 HD22 ASN A 18 21.691 -9.004 -0.403 1.00 0.52 H new ATOM 282 N TYR A 19 25.915 -6.571 1.045 1.00 0.68 N ATOM 283 CA TYR A 19 26.996 -6.126 0.108 1.00 0.82 C ATOM 284 C TYR A 19 26.701 -4.712 -0.410 1.00 0.82 C ATOM 285 O TYR A 19 27.491 -3.807 -0.236 1.00 0.89 O ATOM 286 CB TYR A 19 27.119 -7.111 -1.069 1.00 0.95 C ATOM 287 CG TYR A 19 25.985 -6.901 -2.049 1.00 0.90 C ATOM 288 CD1 TYR A 19 26.136 -5.998 -3.108 1.00 1.00 C ATOM 289 CD2 TYR A 19 24.781 -7.595 -1.889 1.00 0.79 C ATOM 290 CE1 TYR A 19 25.081 -5.785 -4.003 1.00 1.00 C ATOM 291 CE2 TYR A 19 23.727 -7.385 -2.786 1.00 0.78 C ATOM 292 CZ TYR A 19 23.877 -6.479 -3.842 1.00 0.88 C ATOM 293 OH TYR A 19 22.837 -6.269 -4.721 1.00 0.91 O ATOM 0 H TYR A 19 25.155 -5.901 1.164 1.00 0.68 H new ATOM 0 HA TYR A 19 27.942 -6.109 0.649 1.00 0.82 H new ATOM 0 HB2 TYR A 19 28.075 -6.969 -1.573 1.00 0.95 H new ATOM 0 HB3 TYR A 19 27.103 -8.136 -0.698 1.00 0.95 H new ATOM 0 HD1 TYR A 19 27.067 -5.465 -3.235 1.00 1.00 H new ATOM 0 HD2 TYR A 19 24.665 -8.293 -1.073 1.00 0.79 H new ATOM 0 HE1 TYR A 19 25.196 -5.085 -4.817 1.00 1.00 H new ATOM 0 HE2 TYR A 19 22.798 -7.922 -2.663 1.00 0.78 H new ATOM 0 HH TYR A 19 22.075 -6.831 -4.467 1.00 0.91 H new