USER MOD reduce.3.24.130724 H: found=0, std=0, add=93, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 97 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+ -160:sc= -0.143 (180deg=-0.858) USER MOD Single : A 18 ASN : amide:sc= -9.77! C(o=-9.8!,f=-5.3!) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 59 N LEU A 5 8.837 0.964 6.395 1.00 0.00 N ATOM 60 CA LEU A 5 8.794 1.733 5.125 1.00 0.00 C ATOM 61 C LEU A 5 10.194 2.280 4.826 1.00 0.00 C ATOM 62 O LEU A 5 10.540 2.546 3.691 1.00 0.00 O ATOM 63 CB LEU A 5 7.790 2.890 5.287 1.00 0.00 C ATOM 64 CG LEU A 5 8.107 4.018 4.302 1.00 0.00 C ATOM 65 CD1 LEU A 5 7.985 3.508 2.864 1.00 0.00 C ATOM 66 CD2 LEU A 5 7.115 5.164 4.514 1.00 0.00 C ATOM 0 HA LEU A 5 8.480 1.095 4.299 1.00 0.00 H new ATOM 0 HB2 LEU A 5 6.777 2.526 5.118 1.00 0.00 H new ATOM 0 HB3 LEU A 5 7.826 3.270 6.308 1.00 0.00 H new ATOM 0 HG LEU A 5 9.125 4.368 4.473 1.00 0.00 H new ATOM 0 HD11 LEU A 5 8.212 4.317 2.170 1.00 0.00 H new ATOM 0 HD12 LEU A 5 8.687 2.689 2.708 1.00 0.00 H new ATOM 0 HD13 LEU A 5 6.969 3.154 2.688 1.00 0.00 H new ATOM 0 HD21 LEU A 5 7.336 5.971 3.815 1.00 0.00 H new ATOM 0 HD22 LEU A 5 6.101 4.803 4.343 1.00 0.00 H new ATOM 0 HD23 LEU A 5 7.201 5.535 5.535 1.00 0.00 H new ATOM 78 N ALA A 6 11.002 2.447 5.835 1.00 0.00 N ATOM 79 CA ALA A 6 12.380 2.979 5.599 1.00 0.00 C ATOM 80 C ALA A 6 13.313 1.828 5.218 1.00 0.00 C ATOM 81 O ALA A 6 14.301 2.020 4.537 1.00 0.00 O ATOM 82 CB ALA A 6 12.908 3.670 6.863 1.00 0.00 C ATOM 0 H ALA A 6 10.774 2.241 6.808 1.00 0.00 H new ATOM 0 HA ALA A 6 12.344 3.707 4.788 1.00 0.00 H new ATOM 0 HB1 ALA A 6 13.912 4.052 6.676 1.00 0.00 H new ATOM 0 HB2 ALA A 6 12.249 4.496 7.128 1.00 0.00 H new ATOM 0 HB3 ALA A 6 12.939 2.953 7.683 1.00 0.00 H new ATOM 105 N LYS A 8 12.412 -0.765 3.373 1.00 0.00 N ATOM 106 CA LYS A 8 12.105 -1.166 1.971 1.00 0.00 C ATOM 107 C LYS A 8 12.670 -0.124 1.001 1.00 0.00 C ATOM 108 O LYS A 8 13.136 -0.454 -0.071 1.00 0.00 O ATOM 109 CB LYS A 8 10.589 -1.270 1.791 1.00 0.00 C ATOM 110 CG LYS A 8 10.147 -2.721 1.994 1.00 0.00 C ATOM 111 CD LYS A 8 10.501 -3.177 3.409 1.00 0.00 C ATOM 112 CE LYS A 8 10.045 -4.625 3.604 1.00 0.00 C ATOM 113 NZ LYS A 8 8.583 -4.728 3.331 1.00 0.00 N1+ ATOM 0 HA LYS A 8 12.561 -2.134 1.763 1.00 0.00 H new ATOM 0 HB2 LYS A 8 10.082 -0.621 2.506 1.00 0.00 H new ATOM 0 HB3 LYS A 8 10.307 -0.929 0.795 1.00 0.00 H new ATOM 0 HG2 LYS A 8 9.073 -2.810 1.832 1.00 0.00 H new ATOM 0 HG3 LYS A 8 10.634 -3.365 1.262 1.00 0.00 H new ATOM 0 HD2 LYS A 8 11.576 -3.098 3.571 1.00 0.00 H new ATOM 0 HD3 LYS A 8 10.020 -2.530 4.143 1.00 0.00 H new ATOM 0 HE2 LYS A 8 10.598 -5.285 2.935 1.00 0.00 H new ATOM 0 HE3 LYS A 8 10.259 -4.951 4.622 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 8.207 -5.590 3.775 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 8.097 -3.896 3.724 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 8.424 -4.769 2.304 1.00 0.00 H new ATOM 127 N ALA A 9 12.635 1.130 1.366 1.00 0.00 N ATOM 128 CA ALA A 9 13.174 2.183 0.459 1.00 0.00 C ATOM 129 C ALA A 9 14.700 2.212 0.564 1.00 0.00 C ATOM 130 O ALA A 9 15.396 2.350 -0.423 1.00 0.00 O ATOM 131 CB ALA A 9 12.603 3.544 0.865 1.00 0.00 C ATOM 0 H ALA A 9 12.257 1.469 2.251 1.00 0.00 H new ATOM 0 HA ALA A 9 12.887 1.963 -0.569 1.00 0.00 H new ATOM 0 HB1 ALA A 9 12.996 4.316 0.203 1.00 0.00 H new ATOM 0 HB2 ALA A 9 11.516 3.520 0.789 1.00 0.00 H new ATOM 0 HB3 ALA A 9 12.890 3.767 1.893 1.00 0.00 H new ATOM 137 N ALA A 10 15.227 2.082 1.750 1.00 0.00 N ATOM 138 CA ALA A 10 16.707 2.100 1.912 1.00 0.00 C ATOM 139 C ALA A 10 17.323 0.980 1.072 1.00 0.00 C ATOM 140 O ALA A 10 18.416 1.108 0.556 1.00 0.00 O ATOM 141 CB ALA A 10 17.065 1.887 3.385 1.00 0.00 C ATOM 0 H ALA A 10 14.697 1.964 2.613 1.00 0.00 H new ATOM 0 HA ALA A 10 17.096 3.063 1.580 1.00 0.00 H new ATOM 0 HB1 ALA A 10 18.149 1.900 3.502 1.00 0.00 H new ATOM 0 HB2 ALA A 10 16.625 2.684 3.985 1.00 0.00 H new ATOM 0 HB3 ALA A 10 16.676 0.925 3.719 1.00 0.00 H new ATOM 164 N PHE A 12 15.828 -0.607 -1.815 1.00 0.00 N ATOM 165 CA PHE A 12 15.657 -0.275 -3.270 1.00 0.00 C ATOM 166 C PHE A 12 16.753 0.719 -3.660 1.00 0.00 C ATOM 167 O PHE A 12 17.177 0.774 -4.797 1.00 0.00 O ATOM 168 CB PHE A 12 14.272 0.351 -3.540 1.00 0.00 C ATOM 169 CG PHE A 12 13.185 -0.461 -2.835 1.00 0.00 C ATOM 170 CD1 PHE A 12 13.298 -1.860 -2.713 1.00 0.00 C ATOM 171 CD2 PHE A 12 12.057 0.186 -2.304 1.00 0.00 C ATOM 172 CE1 PHE A 12 12.295 -2.593 -2.067 1.00 0.00 C ATOM 173 CE2 PHE A 12 11.059 -0.554 -1.660 1.00 0.00 C ATOM 174 CZ PHE A 12 11.177 -1.941 -1.541 1.00 0.00 C ATOM 0 HA PHE A 12 15.730 -1.188 -3.860 1.00 0.00 H new ATOM 0 HB2 PHE A 12 14.254 1.382 -3.186 1.00 0.00 H new ATOM 0 HB3 PHE A 12 14.079 0.379 -4.612 1.00 0.00 H new ATOM 0 HD1 PHE A 12 14.160 -2.368 -3.119 1.00 0.00 H new ATOM 0 HD2 PHE A 12 11.960 1.258 -2.393 1.00 0.00 H new ATOM 0 HE1 PHE A 12 12.386 -3.665 -1.975 1.00 0.00 H new ATOM 0 HE2 PHE A 12 10.194 -0.051 -1.253 1.00 0.00 H new ATOM 0 HZ PHE A 12 10.405 -2.509 -1.043 1.00 0.00 H new ATOM 184 N ALA A 13 17.221 1.497 -2.720 1.00 0.00 N ATOM 185 CA ALA A 13 18.306 2.481 -3.046 1.00 0.00 C ATOM 186 C ALA A 13 19.597 1.726 -3.385 1.00 0.00 C ATOM 187 O ALA A 13 20.157 1.890 -4.450 1.00 0.00 O ATOM 188 CB ALA A 13 18.563 3.413 -1.854 1.00 0.00 C ATOM 0 H ALA A 13 16.906 1.498 -1.750 1.00 0.00 H new ATOM 0 HA ALA A 13 17.989 3.079 -3.901 1.00 0.00 H new ATOM 0 HB1 ALA A 13 19.353 4.120 -2.108 1.00 0.00 H new ATOM 0 HB2 ALA A 13 17.650 3.959 -1.616 1.00 0.00 H new ATOM 0 HB3 ALA A 13 18.869 2.823 -0.990 1.00 0.00 H new ATOM 194 N ARG A 14 20.081 0.902 -2.489 1.00 0.00 N ATOM 195 CA ARG A 14 21.339 0.148 -2.775 1.00 0.00 C ATOM 196 C ARG A 14 21.286 -0.453 -4.184 1.00 0.00 C ATOM 197 O ARG A 14 22.276 -0.487 -4.885 1.00 0.00 O ATOM 198 CB ARG A 14 21.511 -0.985 -1.755 1.00 0.00 C ATOM 199 CG ARG A 14 22.306 -0.475 -0.552 1.00 0.00 C ATOM 200 CD ARG A 14 21.436 0.466 0.281 1.00 0.00 C ATOM 201 NE ARG A 14 22.207 0.929 1.470 1.00 0.00 N ATOM 202 CZ ARG A 14 21.622 1.642 2.392 1.00 0.00 C ATOM 203 NH1 ARG A 14 22.331 2.183 3.345 1.00 0.00 N1+ ATOM 204 NH2 ARG A 14 20.328 1.809 2.365 1.00 0.00 N ATOM 0 H ARG A 14 19.662 0.720 -1.577 1.00 0.00 H new ATOM 0 HA ARG A 14 22.181 0.837 -2.706 1.00 0.00 H new ATOM 0 HB2 ARG A 14 20.535 -1.348 -1.432 1.00 0.00 H new ATOM 0 HB3 ARG A 14 22.028 -1.827 -2.215 1.00 0.00 H new ATOM 0 HG2 ARG A 14 22.638 -1.315 0.059 1.00 0.00 H new ATOM 0 HG3 ARG A 14 23.201 0.047 -0.891 1.00 0.00 H new ATOM 0 HD2 ARG A 14 21.126 1.320 -0.320 1.00 0.00 H new ATOM 0 HD3 ARG A 14 20.528 -0.046 0.599 1.00 0.00 H new ATOM 0 HE ARG A 14 23.194 0.688 1.563 1.00 0.00 H new ATOM 0 HH11 ARG A 14 23.342 2.048 3.368 1.00 0.00 H new ATOM 0 HH12 ARG A 14 21.874 2.741 4.067 1.00 0.00 H new ATOM 0 HH21 ARG A 14 19.774 1.382 1.623 1.00 0.00 H new ATOM 0 HH22 ARG A 14 19.871 2.367 3.086 1.00 0.00 H new ATOM 235 N LEU A 16 19.702 0.663 -6.941 1.00 0.00 N ATOM 236 CA LEU A 16 19.933 1.737 -7.951 1.00 0.00 C ATOM 237 C LEU A 16 21.436 1.985 -8.108 1.00 0.00 C ATOM 238 O LEU A 16 21.915 2.298 -9.179 1.00 0.00 O ATOM 239 CB LEU A 16 19.245 3.027 -7.488 1.00 0.00 C ATOM 240 CG LEU A 16 19.192 4.030 -8.645 1.00 0.00 C ATOM 241 CD1 LEU A 16 18.199 5.147 -8.306 1.00 0.00 C ATOM 242 CD2 LEU A 16 20.580 4.639 -8.869 1.00 0.00 C ATOM 0 HA LEU A 16 19.519 1.427 -8.910 1.00 0.00 H new ATOM 0 HB2 LEU A 16 18.236 2.807 -7.139 1.00 0.00 H new ATOM 0 HB3 LEU A 16 19.787 3.457 -6.646 1.00 0.00 H new ATOM 0 HG LEU A 16 18.873 3.515 -9.551 1.00 0.00 H new ATOM 0 HD11 LEU A 16 18.160 5.861 -9.128 1.00 0.00 H new ATOM 0 HD12 LEU A 16 17.209 4.719 -8.150 1.00 0.00 H new ATOM 0 HD13 LEU A 16 18.521 5.656 -7.398 1.00 0.00 H new ATOM 0 HD21 LEU A 16 20.536 5.351 -9.693 1.00 0.00 H new ATOM 0 HD22 LEU A 16 20.903 5.152 -7.963 1.00 0.00 H new ATOM 0 HD23 LEU A 16 21.290 3.848 -9.111 1.00 0.00 H new ATOM 254 N ALA A 17 22.184 1.851 -7.046 1.00 0.00 N ATOM 255 CA ALA A 17 23.654 2.084 -7.138 1.00 0.00 C ATOM 256 C ALA A 17 24.320 0.926 -7.882 1.00 0.00 C ATOM 257 O ALA A 17 25.346 1.090 -8.512 1.00 0.00 O ATOM 258 CB ALA A 17 24.242 2.188 -5.729 1.00 0.00 C ATOM 0 H ALA A 17 21.842 1.591 -6.121 1.00 0.00 H new ATOM 0 HA ALA A 17 23.836 3.011 -7.682 1.00 0.00 H new ATOM 0 HB1 ALA A 17 25.317 2.358 -5.795 1.00 0.00 H new ATOM 0 HB2 ALA A 17 23.775 3.019 -5.200 1.00 0.00 H new ATOM 0 HB3 ALA A 17 24.054 1.261 -5.187 1.00 0.00 H new ATOM 264 N ASN A 18 23.750 -0.246 -7.814 1.00 0.00 N ATOM 265 CA ASN A 18 24.365 -1.411 -8.522 1.00 0.00 C ATOM 266 C ASN A 18 23.892 -1.436 -9.977 1.00 0.00 C ATOM 267 O ASN A 18 24.049 -2.420 -10.672 1.00 0.00 O ATOM 268 CB ASN A 18 23.958 -2.720 -7.836 1.00 0.00 C ATOM 269 CG ASN A 18 23.716 -2.468 -6.347 1.00 0.00 C ATOM 270 OD1 ASN A 18 23.138 -3.293 -5.667 1.00 0.00 O ATOM 271 ND2 ASN A 18 24.144 -1.360 -5.805 1.00 0.00 N ATOM 0 H ASN A 18 22.891 -0.449 -7.303 1.00 0.00 H new ATOM 0 HA ASN A 18 25.450 -1.311 -8.489 1.00 0.00 H new ATOM 0 HB2 ASN A 18 23.055 -3.119 -8.299 1.00 0.00 H new ATOM 0 HB3 ASN A 18 24.740 -3.468 -7.966 1.00 0.00 H new ATOM 0 HD21 ASN A 18 23.993 -1.187 -4.811 1.00 0.00 H new ATOM 0 HD22 ASN A 18 24.629 -0.667 -6.375 1.00 0.00 H new ATOM 278 N TYR A 19 23.316 -0.362 -10.445 1.00 0.00 N ATOM 279 CA TYR A 19 22.839 -0.331 -11.853 1.00 0.00 C ATOM 280 C TYR A 19 23.918 0.291 -12.741 1.00 0.00 C ATOM 281 O TYR A 19 23.822 0.262 -13.951 1.00 0.00 O ATOM 282 CB TYR A 19 21.566 0.507 -11.932 1.00 0.00 C ATOM 283 CG TYR A 19 21.384 0.997 -13.344 1.00 0.00 C ATOM 284 CD1 TYR A 19 21.171 0.080 -14.377 1.00 0.00 C ATOM 285 CD2 TYR A 19 21.432 2.367 -13.620 1.00 0.00 C ATOM 286 CE1 TYR A 19 21.003 0.533 -15.691 1.00 0.00 C ATOM 287 CE2 TYR A 19 21.265 2.823 -14.934 1.00 0.00 C ATOM 288 CZ TYR A 19 21.050 1.904 -15.969 1.00 0.00 C ATOM 289 OH TYR A 19 20.885 2.352 -17.265 1.00 0.00 O ATOM 0 H TYR A 19 23.156 0.493 -9.912 1.00 0.00 H new ATOM 0 HA TYR A 19 22.631 -1.345 -12.194 1.00 0.00 H new ATOM 0 HB2 TYR A 19 20.705 -0.088 -11.627 1.00 0.00 H new ATOM 0 HB3 TYR A 19 21.629 1.352 -11.246 1.00 0.00 H new ATOM 0 HD1 TYR A 19 21.136 -0.978 -14.162 1.00 0.00 H new ATOM 0 HD2 TYR A 19 21.598 3.074 -12.820 1.00 0.00 H new ATOM 0 HE1 TYR A 19 20.837 -0.175 -16.490 1.00 0.00 H new ATOM 0 HE2 TYR A 19 21.302 3.881 -15.149 1.00 0.00 H new ATOM 0 HH TYR A 19 20.944 3.330 -17.283 1.00 0.00 H new