USER MOD reduce.3.24.130724 H: found=0, std=0, add=93, rem=0, adj=3 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+ 137:sc= -4.95! (180deg=-8.06!) USER MOD Single : A 18 ASN :FLIP amide:sc= -4.71! C(o=-9.6!,f=-4.7!) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 59 N LEU A 5 8.906 0.553 6.269 1.00 0.00 N ATOM 60 CA LEU A 5 8.803 1.399 5.052 1.00 0.00 C ATOM 61 C LEU A 5 10.151 2.079 4.802 1.00 0.00 C ATOM 62 O LEU A 5 10.582 2.233 3.677 1.00 0.00 O ATOM 63 CB LEU A 5 7.707 2.460 5.271 1.00 0.00 C ATOM 64 CG LEU A 5 7.991 3.697 4.415 1.00 0.00 C ATOM 65 CD1 LEU A 5 8.073 3.303 2.938 1.00 0.00 C ATOM 66 CD2 LEU A 5 6.863 4.712 4.607 1.00 0.00 C ATOM 0 HA LEU A 5 8.544 0.788 4.187 1.00 0.00 H new ATOM 0 HB2 LEU A 5 6.733 2.046 5.012 1.00 0.00 H new ATOM 0 HB3 LEU A 5 7.666 2.739 6.324 1.00 0.00 H new ATOM 0 HG LEU A 5 8.941 4.136 4.721 1.00 0.00 H new ATOM 0 HD11 LEU A 5 8.275 4.189 2.336 1.00 0.00 H new ATOM 0 HD12 LEU A 5 8.875 2.579 2.799 1.00 0.00 H new ATOM 0 HD13 LEU A 5 7.127 2.861 2.626 1.00 0.00 H new ATOM 0 HD21 LEU A 5 7.061 5.595 3.999 1.00 0.00 H new ATOM 0 HD22 LEU A 5 5.916 4.266 4.302 1.00 0.00 H new ATOM 0 HD23 LEU A 5 6.807 4.999 5.657 1.00 0.00 H new ATOM 78 N ALA A 6 10.822 2.486 5.844 1.00 0.00 N ATOM 79 CA ALA A 6 12.146 3.158 5.655 1.00 0.00 C ATOM 80 C ALA A 6 13.173 2.138 5.160 1.00 0.00 C ATOM 81 O ALA A 6 14.038 2.452 4.367 1.00 0.00 O ATOM 82 CB ALA A 6 12.636 3.767 6.976 1.00 0.00 C ATOM 0 H ALA A 6 10.517 2.385 6.812 1.00 0.00 H new ATOM 0 HA ALA A 6 12.029 3.954 4.920 1.00 0.00 H new ATOM 0 HB1 ALA A 6 13.600 4.251 6.818 1.00 0.00 H new ATOM 0 HB2 ALA A 6 11.913 4.504 7.327 1.00 0.00 H new ATOM 0 HB3 ALA A 6 12.743 2.980 7.722 1.00 0.00 H new ATOM 105 N LYS A 8 12.664 -0.261 3.187 1.00 0.00 N ATOM 106 CA LYS A 8 12.424 -0.545 1.742 1.00 0.00 C ATOM 107 C LYS A 8 12.898 0.640 0.896 1.00 0.00 C ATOM 108 O LYS A 8 13.263 0.485 -0.253 1.00 0.00 O ATOM 109 CB LYS A 8 10.934 -0.782 1.500 1.00 0.00 C ATOM 110 CG LYS A 8 10.529 -2.135 2.091 1.00 0.00 C ATOM 111 CD LYS A 8 9.166 -2.553 1.533 1.00 0.00 C ATOM 112 CE LYS A 8 8.126 -1.483 1.866 1.00 0.00 C ATOM 113 NZ LYS A 8 8.351 -0.284 1.010 1.00 0.00 N1+ ATOM 0 HA LYS A 8 12.981 -1.438 1.458 1.00 0.00 H new ATOM 0 HB2 LYS A 8 10.349 0.016 1.957 1.00 0.00 H new ATOM 0 HB3 LYS A 8 10.721 -0.762 0.431 1.00 0.00 H new ATOM 0 HG2 LYS A 8 11.279 -2.888 1.848 1.00 0.00 H new ATOM 0 HG3 LYS A 8 10.483 -2.069 3.178 1.00 0.00 H new ATOM 0 HD2 LYS A 8 9.230 -2.689 0.453 1.00 0.00 H new ATOM 0 HD3 LYS A 8 8.866 -3.511 1.958 1.00 0.00 H new ATOM 0 HE2 LYS A 8 7.122 -1.875 1.704 1.00 0.00 H new ATOM 0 HE3 LYS A 8 8.195 -1.209 2.919 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 7.438 0.069 0.660 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 8.818 0.459 1.569 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 8.955 -0.542 0.204 1.00 0.00 H new ATOM 127 N ALA A 9 12.902 1.823 1.450 1.00 0.00 N ATOM 128 CA ALA A 9 13.361 3.007 0.670 1.00 0.00 C ATOM 129 C ALA A 9 14.889 3.031 0.648 1.00 0.00 C ATOM 130 O ALA A 9 15.504 3.147 -0.393 1.00 0.00 O ATOM 131 CB ALA A 9 12.842 4.287 1.327 1.00 0.00 C ATOM 0 H ALA A 9 12.608 2.020 2.407 1.00 0.00 H new ATOM 0 HA ALA A 9 12.978 2.944 -0.349 1.00 0.00 H new ATOM 0 HB1 ALA A 9 13.179 5.152 0.755 1.00 0.00 H new ATOM 0 HB2 ALA A 9 11.752 4.269 1.349 1.00 0.00 H new ATOM 0 HB3 ALA A 9 13.225 4.354 2.345 1.00 0.00 H new ATOM 137 N ALA A 10 15.507 2.919 1.792 1.00 0.00 N ATOM 138 CA ALA A 10 16.996 2.932 1.839 1.00 0.00 C ATOM 139 C ALA A 10 17.535 1.732 1.060 1.00 0.00 C ATOM 140 O ALA A 10 18.569 1.806 0.422 1.00 0.00 O ATOM 141 CB ALA A 10 17.459 2.850 3.295 1.00 0.00 C ATOM 0 H ALA A 10 15.045 2.819 2.696 1.00 0.00 H new ATOM 0 HA ALA A 10 17.370 3.853 1.393 1.00 0.00 H new ATOM 0 HB1 ALA A 10 18.548 2.859 3.331 1.00 0.00 H new ATOM 0 HB2 ALA A 10 17.070 3.704 3.849 1.00 0.00 H new ATOM 0 HB3 ALA A 10 17.089 1.928 3.743 1.00 0.00 H new ATOM 164 N PHE A 12 15.974 0.046 -1.575 1.00 0.00 N ATOM 165 CA PHE A 12 15.793 0.297 -3.057 1.00 0.00 C ATOM 166 C PHE A 12 16.994 1.112 -3.539 1.00 0.00 C ATOM 167 O PHE A 12 17.421 0.999 -4.671 1.00 0.00 O ATOM 168 CB PHE A 12 14.487 1.077 -3.388 1.00 0.00 C ATOM 169 CG PHE A 12 14.494 1.454 -4.871 1.00 0.00 C ATOM 170 CD1 PHE A 12 15.332 2.485 -5.341 1.00 0.00 C ATOM 171 CD2 PHE A 12 13.666 0.773 -5.782 1.00 0.00 C ATOM 172 CE1 PHE A 12 15.335 2.823 -6.700 1.00 0.00 C ATOM 173 CE2 PHE A 12 13.677 1.119 -7.139 1.00 0.00 C ATOM 174 CZ PHE A 12 14.509 2.142 -7.597 1.00 0.00 C ATOM 0 HA PHE A 12 15.720 -0.668 -3.558 1.00 0.00 H new ATOM 0 HB2 PHE A 12 13.615 0.465 -3.159 1.00 0.00 H new ATOM 0 HB3 PHE A 12 14.418 1.974 -2.772 1.00 0.00 H new ATOM 0 HD1 PHE A 12 15.973 3.015 -4.652 1.00 0.00 H new ATOM 0 HD2 PHE A 12 13.020 -0.019 -5.434 1.00 0.00 H new ATOM 0 HE1 PHE A 12 15.979 3.614 -7.056 1.00 0.00 H new ATOM 0 HE2 PHE A 12 13.039 0.592 -7.834 1.00 0.00 H new ATOM 0 HZ PHE A 12 14.514 2.407 -8.644 1.00 0.00 H new ATOM 184 N ALA A 13 17.550 1.927 -2.681 1.00 0.00 N ATOM 185 CA ALA A 13 18.739 2.741 -3.094 1.00 0.00 C ATOM 186 C ALA A 13 19.915 1.806 -3.404 1.00 0.00 C ATOM 187 O ALA A 13 20.464 1.828 -4.487 1.00 0.00 O ATOM 188 CB ALA A 13 19.143 3.712 -1.975 1.00 0.00 C ATOM 0 H ALA A 13 17.238 2.066 -1.720 1.00 0.00 H new ATOM 0 HA ALA A 13 18.477 3.317 -3.982 1.00 0.00 H new ATOM 0 HB1 ALA A 13 20.008 4.294 -2.293 1.00 0.00 H new ATOM 0 HB2 ALA A 13 18.313 4.384 -1.759 1.00 0.00 H new ATOM 0 HB3 ALA A 13 19.396 3.148 -1.077 1.00 0.00 H new ATOM 194 N ARG A 14 20.310 0.982 -2.465 1.00 0.00 N ATOM 195 CA ARG A 14 21.452 0.054 -2.721 1.00 0.00 C ATOM 196 C ARG A 14 21.283 -0.618 -4.088 1.00 0.00 C ATOM 197 O ARG A 14 22.234 -0.787 -4.823 1.00 0.00 O ATOM 198 CB ARG A 14 21.497 -1.023 -1.631 1.00 0.00 C ATOM 199 CG ARG A 14 22.177 -0.460 -0.380 1.00 0.00 C ATOM 200 CD ARG A 14 21.461 0.817 0.061 1.00 0.00 C ATOM 201 NE ARG A 14 22.045 1.299 1.344 1.00 0.00 N ATOM 202 CZ ARG A 14 21.970 0.557 2.416 1.00 0.00 C ATOM 203 NH1 ARG A 14 23.048 0.008 2.906 1.00 0.00 N1+ ATOM 204 NH2 ARG A 14 20.818 0.364 2.997 1.00 0.00 N ATOM 0 H ARG A 14 19.893 0.913 -1.537 1.00 0.00 H new ATOM 0 HA ARG A 14 22.381 0.625 -2.711 1.00 0.00 H new ATOM 0 HB2 ARG A 14 20.487 -1.354 -1.390 1.00 0.00 H new ATOM 0 HB3 ARG A 14 22.041 -1.896 -1.991 1.00 0.00 H new ATOM 0 HG2 ARG A 14 22.154 -1.198 0.422 1.00 0.00 H new ATOM 0 HG3 ARG A 14 23.226 -0.248 -0.588 1.00 0.00 H new ATOM 0 HD2 ARG A 14 21.560 1.585 -0.706 1.00 0.00 H new ATOM 0 HD3 ARG A 14 20.395 0.624 0.184 1.00 0.00 H new ATOM 0 HE ARG A 14 22.504 2.209 1.385 1.00 0.00 H new ATOM 0 HH11 ARG A 14 23.949 0.159 2.452 1.00 0.00 H new ATOM 0 HH12 ARG A 14 22.990 -0.572 3.743 1.00 0.00 H new ATOM 0 HH21 ARG A 14 19.975 0.793 2.614 1.00 0.00 H new ATOM 0 HH22 ARG A 14 20.760 -0.216 3.834 1.00 0.00 H new ATOM 235 N LEU A 16 19.728 0.575 -6.699 1.00 0.00 N ATOM 236 CA LEU A 16 19.969 1.609 -7.744 1.00 0.00 C ATOM 237 C LEU A 16 21.458 1.634 -8.097 1.00 0.00 C ATOM 238 O LEU A 16 21.832 1.767 -9.245 1.00 0.00 O ATOM 239 CB LEU A 16 19.543 2.979 -7.207 1.00 0.00 C ATOM 240 CG LEU A 16 19.484 3.990 -8.355 1.00 0.00 C ATOM 241 CD1 LEU A 16 18.777 5.260 -7.877 1.00 0.00 C ATOM 242 CD2 LEU A 16 20.904 4.342 -8.806 1.00 0.00 C ATOM 0 HA LEU A 16 19.390 1.374 -8.637 1.00 0.00 H new ATOM 0 HB2 LEU A 16 18.568 2.904 -6.726 1.00 0.00 H new ATOM 0 HB3 LEU A 16 20.248 3.318 -6.448 1.00 0.00 H new ATOM 0 HG LEU A 16 18.935 3.555 -9.191 1.00 0.00 H new ATOM 0 HD11 LEU A 16 18.734 5.981 -8.693 1.00 0.00 H new ATOM 0 HD12 LEU A 16 17.765 5.014 -7.556 1.00 0.00 H new ATOM 0 HD13 LEU A 16 19.328 5.690 -7.041 1.00 0.00 H new ATOM 0 HD21 LEU A 16 20.858 5.062 -9.623 1.00 0.00 H new ATOM 0 HD22 LEU A 16 21.454 4.776 -7.971 1.00 0.00 H new ATOM 0 HD23 LEU A 16 21.412 3.439 -9.145 1.00 0.00 H new ATOM 254 N ALA A 17 22.311 1.508 -7.117 1.00 0.00 N ATOM 255 CA ALA A 17 23.776 1.530 -7.393 1.00 0.00 C ATOM 256 C ALA A 17 24.176 0.272 -8.168 1.00 0.00 C ATOM 257 O ALA A 17 25.052 0.304 -9.009 1.00 0.00 O ATOM 258 CB ALA A 17 24.543 1.576 -6.069 1.00 0.00 C ATOM 0 H ALA A 17 22.056 1.391 -6.136 1.00 0.00 H new ATOM 0 HA ALA A 17 24.017 2.411 -7.987 1.00 0.00 H new ATOM 0 HB1 ALA A 17 25.614 1.592 -6.269 1.00 0.00 H new ATOM 0 HB2 ALA A 17 24.263 2.474 -5.518 1.00 0.00 H new ATOM 0 HB3 ALA A 17 24.298 0.695 -5.476 1.00 0.00 H new ATOM 264 N ASN A 18 23.547 -0.835 -7.890 1.00 0.00 N ATOM 265 CA ASN A 18 23.905 -2.094 -8.617 1.00 0.00 C ATOM 266 C ASN A 18 23.468 -1.982 -10.079 1.00 0.00 C ATOM 267 O ASN A 18 23.772 -2.831 -10.893 1.00 0.00 O ATOM 268 CB ASN A 18 23.203 -3.291 -7.967 1.00 0.00 C ATOM 269 CG ASN A 18 23.084 -3.056 -6.461 1.00 0.00 C ATOM 270 OD1 ASN A 18 23.750 -2.075 -5.913 1.00 0.00 O flip ATOM 271 ND2 ASN A 18 22.384 -3.772 -5.775 1.00 0.00 N flip ATOM 0 H ASN A 18 22.805 -0.927 -7.196 1.00 0.00 H new ATOM 0 HA ASN A 18 24.984 -2.240 -8.567 1.00 0.00 H new ATOM 0 HB2 ASN A 18 22.214 -3.427 -8.404 1.00 0.00 H new ATOM 0 HB3 ASN A 18 23.765 -4.205 -8.160 1.00 0.00 H new ATOM 0 HD21 ASN A 18 21.864 -4.538 -6.203 1.00 0.00 H new ATOM 0 HD22 ASN A 18 22.316 -3.608 -4.771 1.00 0.00 H new ATOM 278 N TYR A 19 22.762 -0.940 -10.423 1.00 0.00 N ATOM 279 CA TYR A 19 22.317 -0.779 -11.832 1.00 0.00 C ATOM 280 C TYR A 19 23.391 -0.028 -12.620 1.00 0.00 C ATOM 281 O TYR A 19 23.531 -0.209 -13.813 1.00 0.00 O ATOM 282 CB TYR A 19 21.006 0.009 -11.860 1.00 0.00 C ATOM 283 CG TYR A 19 20.874 0.721 -13.183 1.00 0.00 C ATOM 284 CD1 TYR A 19 21.654 1.852 -13.444 1.00 0.00 C ATOM 285 CD2 TYR A 19 19.975 0.249 -14.144 1.00 0.00 C ATOM 286 CE1 TYR A 19 21.535 2.515 -14.672 1.00 0.00 C ATOM 287 CE2 TYR A 19 19.855 0.911 -15.373 1.00 0.00 C ATOM 288 CZ TYR A 19 20.635 2.044 -15.636 1.00 0.00 C ATOM 289 OH TYR A 19 20.516 2.697 -16.846 1.00 0.00 O ATOM 0 H TYR A 19 22.475 -0.195 -9.788 1.00 0.00 H new ATOM 0 HA TYR A 19 22.159 -1.758 -12.284 1.00 0.00 H new ATOM 0 HB2 TYR A 19 20.162 -0.664 -11.712 1.00 0.00 H new ATOM 0 HB3 TYR A 19 20.986 0.731 -11.043 1.00 0.00 H new ATOM 0 HD1 TYR A 19 22.347 2.214 -12.699 1.00 0.00 H new ATOM 0 HD2 TYR A 19 19.374 -0.625 -13.939 1.00 0.00 H new ATOM 0 HE1 TYR A 19 22.137 3.389 -14.875 1.00 0.00 H new ATOM 0 HE2 TYR A 19 19.161 0.548 -16.117 1.00 0.00 H new ATOM 0 HH TYR A 19 19.849 2.240 -17.400 1.00 0.00 H new