USER MOD reduce.3.24.130724 H: found=0, std=0, add=103, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 106 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 1 GLU N :NH3+ 139:sc= -0.0868 (180deg=-0.637) USER MOD Single : A 4 TYR OH : rot 165:sc= -0.0164 USER MOD Single : A 6 LYS NZ :NH3+ -160:sc= -0.0798 (180deg=-0.685) USER MOD Single : A 10 GLN : amide:sc= -4.12! C(o=-4.1!,f=-3.7!) USER MOD Single : A 11 LYS NZ :NH3+ 133:sc= -4.05! (180deg=-6.8!) USER MOD ----------------------------------------------------------------- ATOM 7 N GLU A 1 6.137 1.336 -3.893 1.00 0.00 N ATOM 8 CA GLU A 1 7.307 0.454 -3.935 1.00 0.00 C ATOM 9 C GLU A 1 8.154 0.601 -2.673 1.00 0.00 C ATOM 10 O GLU A 1 8.303 1.703 -2.131 1.00 0.00 O ATOM 11 CB GLU A 1 8.155 0.789 -5.164 1.00 0.00 C ATOM 12 CG GLU A 1 8.611 2.249 -5.101 1.00 0.00 C ATOM 13 CD GLU A 1 9.446 2.586 -6.331 1.00 0.00 C ATOM 14 OE1 GLU A 1 8.926 2.466 -7.427 1.00 0.00 O ATOM 15 OE2 GLU A 1 10.595 2.959 -6.158 1.00 0.00 O ATOM 0 H1 GLU A 1 5.990 1.762 -4.830 1.00 0.00 H new ATOM 0 H2 GLU A 1 5.296 0.785 -3.627 1.00 0.00 H new ATOM 0 H3 GLU A 1 6.294 2.088 -3.192 1.00 0.00 H new ATOM 0 HA GLU A 1 6.958 -0.577 -3.993 1.00 0.00 H new ATOM 0 HB2 GLU A 1 9.022 0.130 -5.209 1.00 0.00 H new ATOM 0 HB3 GLU A 1 7.577 0.618 -6.073 1.00 0.00 H new ATOM 0 HG2 GLU A 1 7.744 2.908 -5.048 1.00 0.00 H new ATOM 0 HG3 GLU A 1 9.196 2.418 -4.197 1.00 0.00 H new ATOM 22 N ARG A 2 8.710 -0.527 -2.207 1.00 0.00 N ATOM 23 CA ARG A 2 9.545 -0.526 -1.002 1.00 0.00 C ATOM 24 C ARG A 2 11.021 -0.652 -1.332 1.00 0.00 C ATOM 25 O ARG A 2 11.735 -1.292 -0.565 1.00 0.00 O ATOM 26 CB ARG A 2 9.177 -1.653 0.001 1.00 0.00 C ATOM 27 CG ARG A 2 9.446 -3.102 -0.502 1.00 0.00 C ATOM 28 CD ARG A 2 8.739 -3.459 -1.817 1.00 0.00 C ATOM 29 NE ARG A 2 9.298 -2.720 -2.939 1.00 0.00 N ATOM 30 CZ ARG A 2 8.826 -2.886 -4.170 1.00 0.00 C ATOM 31 NH1 ARG A 2 7.826 -3.698 -4.379 1.00 0.00 N ATOM 32 NH2 ARG A 2 9.363 -2.239 -5.168 1.00 0.00 N ATOM 0 H ARG A 2 8.597 -1.442 -2.643 1.00 0.00 H new ATOM 0 HA ARG A 2 9.347 0.438 -0.533 1.00 0.00 H new ATOM 0 HB2 ARG A 2 9.738 -1.495 0.922 1.00 0.00 H new ATOM 0 HB3 ARG A 2 8.120 -1.563 0.252 1.00 0.00 H new ATOM 0 HG2 ARG A 2 10.520 -3.234 -0.634 1.00 0.00 H new ATOM 0 HG3 ARG A 2 9.130 -3.805 0.269 1.00 0.00 H new ATOM 0 HD2 ARG A 2 8.831 -4.529 -2.002 1.00 0.00 H new ATOM 0 HD3 ARG A 2 7.675 -3.241 -1.730 1.00 0.00 H new ATOM 0 HE ARG A 2 10.063 -2.065 -2.778 1.00 0.00 H new ATOM 0 HH11 ARG A 2 7.408 -4.204 -3.598 1.00 0.00 H new ATOM 0 HH12 ARG A 2 7.462 -3.827 -5.323 1.00 0.00 H new ATOM 0 HH21 ARG A 2 10.145 -1.606 -5.003 1.00 0.00 H new ATOM 0 HH22 ARG A 2 9.000 -2.367 -6.113 1.00 0.00 H new ATOM 46 N PHE A 3 11.503 -0.007 -2.434 1.00 0.00 N ATOM 47 CA PHE A 3 12.953 -0.043 -2.767 1.00 0.00 C ATOM 48 C PHE A 3 13.719 -0.333 -1.486 1.00 0.00 C ATOM 49 O PHE A 3 13.877 0.523 -0.621 1.00 0.00 O ATOM 50 CB PHE A 3 13.351 1.306 -3.380 1.00 0.00 C ATOM 51 CG PHE A 3 14.848 1.396 -3.560 1.00 0.00 C ATOM 52 CD1 PHE A 3 15.527 0.509 -4.402 1.00 0.00 C ATOM 53 CD2 PHE A 3 15.558 2.389 -2.869 1.00 0.00 C ATOM 54 CE1 PHE A 3 16.918 0.616 -4.549 1.00 0.00 C ATOM 55 CE2 PHE A 3 16.936 2.497 -3.013 1.00 0.00 C ATOM 56 CZ PHE A 3 17.623 1.612 -3.855 1.00 0.00 C ATOM 0 H PHE A 3 10.928 0.527 -3.086 1.00 0.00 H new ATOM 0 HA PHE A 3 13.183 -0.821 -3.495 1.00 0.00 H new ATOM 0 HB2 PHE A 3 12.857 1.432 -4.343 1.00 0.00 H new ATOM 0 HB3 PHE A 3 13.009 2.117 -2.737 1.00 0.00 H new ATOM 0 HD1 PHE A 3 14.983 -0.255 -4.937 1.00 0.00 H new ATOM 0 HD2 PHE A 3 15.031 3.074 -2.221 1.00 0.00 H new ATOM 0 HE1 PHE A 3 17.447 -0.068 -5.196 1.00 0.00 H new ATOM 0 HE2 PHE A 3 17.477 3.262 -2.476 1.00 0.00 H new ATOM 0 HZ PHE A 3 18.694 1.696 -3.970 1.00 0.00 H new ATOM 66 N TYR A 4 14.028 -1.607 -1.285 1.00 0.00 N ATOM 67 CA TYR A 4 14.569 -2.019 -0.004 1.00 0.00 C ATOM 68 C TYR A 4 16.063 -2.292 -0.087 1.00 0.00 C ATOM 69 O TYR A 4 16.501 -3.206 -0.785 1.00 0.00 O ATOM 70 CB TYR A 4 13.863 -3.327 0.377 1.00 0.00 C ATOM 71 CG TYR A 4 14.035 -3.585 1.835 1.00 0.00 C ATOM 72 CD1 TYR A 4 13.380 -2.722 2.704 1.00 0.00 C ATOM 73 CD2 TYR A 4 14.818 -4.630 2.324 1.00 0.00 C ATOM 74 CE1 TYR A 4 13.484 -2.889 4.065 1.00 0.00 C ATOM 75 CE2 TYR A 4 14.935 -4.806 3.708 1.00 0.00 C ATOM 76 CZ TYR A 4 14.264 -3.933 4.585 1.00 0.00 C ATOM 77 OH TYR A 4 14.370 -4.106 5.949 1.00 0.00 O ATOM 0 H TYR A 4 13.917 -2.352 -1.973 1.00 0.00 H new ATOM 0 HA TYR A 4 14.411 -1.226 0.727 1.00 0.00 H new ATOM 0 HB2 TYR A 4 12.803 -3.264 0.132 1.00 0.00 H new ATOM 0 HB3 TYR A 4 14.275 -4.155 -0.200 1.00 0.00 H new ATOM 0 HD1 TYR A 4 12.784 -1.913 2.308 1.00 0.00 H new ATOM 0 HD2 TYR A 4 15.328 -5.296 1.643 1.00 0.00 H new ATOM 0 HE1 TYR A 4 12.966 -2.217 4.733 1.00 0.00 H new ATOM 0 HE2 TYR A 4 15.539 -5.610 4.102 1.00 0.00 H new ATOM 0 HH TYR A 4 14.737 -4.995 6.138 1.00 0.00 H new ATOM 87 N GLU A 5 16.840 -1.513 0.660 1.00 0.00 N ATOM 88 CA GLU A 5 18.288 -1.698 0.700 1.00 0.00 C ATOM 89 C GLU A 5 18.754 -1.531 2.140 1.00 0.00 C ATOM 90 O GLU A 5 19.318 -0.505 2.511 1.00 0.00 O ATOM 91 CB GLU A 5 18.977 -0.671 -0.211 1.00 0.00 C ATOM 92 CG GLU A 5 20.512 -0.836 -0.205 1.00 0.00 C ATOM 93 CD GLU A 5 20.948 -2.202 -0.745 1.00 0.00 C ATOM 94 OE1 GLU A 5 20.612 -3.206 -0.144 1.00 0.00 O ATOM 95 OE2 GLU A 5 21.617 -2.219 -1.764 1.00 0.00 O ATOM 0 H GLU A 5 16.494 -0.751 1.243 1.00 0.00 H new ATOM 0 HA GLU A 5 18.549 -2.694 0.342 1.00 0.00 H new ATOM 0 HB2 GLU A 5 18.604 -0.781 -1.229 1.00 0.00 H new ATOM 0 HB3 GLU A 5 18.719 0.336 0.116 1.00 0.00 H new ATOM 0 HG2 GLU A 5 20.963 -0.048 -0.808 1.00 0.00 H new ATOM 0 HG3 GLU A 5 20.885 -0.713 0.812 1.00 0.00 H new ATOM 102 N LYS A 6 18.493 -2.551 2.955 1.00 0.00 N ATOM 103 CA LYS A 6 18.867 -2.518 4.368 1.00 0.00 C ATOM 104 C LYS A 6 20.027 -3.470 4.606 1.00 0.00 C ATOM 105 O LYS A 6 20.073 -4.564 4.042 1.00 0.00 O ATOM 106 CB LYS A 6 17.670 -2.940 5.228 1.00 0.00 C ATOM 107 CG LYS A 6 18.043 -2.872 6.713 1.00 0.00 C ATOM 108 CD LYS A 6 16.843 -3.292 7.565 1.00 0.00 C ATOM 109 CE LYS A 6 17.219 -3.208 9.046 1.00 0.00 C ATOM 110 NZ LYS A 6 18.357 -4.129 9.322 1.00 0.00 N ATOM 0 H LYS A 6 18.025 -3.409 2.662 1.00 0.00 H new ATOM 0 HA LYS A 6 19.166 -1.506 4.641 1.00 0.00 H new ATOM 0 HB2 LYS A 6 16.820 -2.288 5.028 1.00 0.00 H new ATOM 0 HB3 LYS A 6 17.363 -3.953 4.967 1.00 0.00 H new ATOM 0 HG2 LYS A 6 18.892 -3.526 6.915 1.00 0.00 H new ATOM 0 HG3 LYS A 6 18.351 -1.860 6.975 1.00 0.00 H new ATOM 0 HD2 LYS A 6 15.991 -2.645 7.357 1.00 0.00 H new ATOM 0 HD3 LYS A 6 16.541 -4.308 7.312 1.00 0.00 H new ATOM 0 HE2 LYS A 6 17.494 -2.185 9.305 1.00 0.00 H new ATOM 0 HE3 LYS A 6 16.363 -3.475 9.665 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 18.397 -4.336 10.340 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 18.223 -5.015 8.794 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 19.247 -3.680 9.024 1.00 0.00 H new ATOM 154 N VAL A 9 19.853 1.846 4.826 1.00 0.00 N ATOM 155 CA VAL A 9 20.559 1.985 6.108 1.00 0.00 C ATOM 156 C VAL A 9 21.539 0.818 6.353 1.00 0.00 C ATOM 157 O VAL A 9 21.107 -0.287 6.673 1.00 0.00 O ATOM 158 CB VAL A 9 19.521 2.012 7.241 1.00 0.00 C ATOM 159 CG1 VAL A 9 18.722 0.698 7.277 1.00 0.00 C ATOM 160 CG2 VAL A 9 20.234 2.237 8.580 1.00 0.00 C ATOM 0 HA VAL A 9 21.137 2.909 6.081 1.00 0.00 H new ATOM 0 HB VAL A 9 18.822 2.829 7.062 1.00 0.00 H new ATOM 0 HG11 VAL A 9 17.993 0.738 8.086 1.00 0.00 H new ATOM 0 HG12 VAL A 9 18.204 0.561 6.328 1.00 0.00 H new ATOM 0 HG13 VAL A 9 19.403 -0.137 7.443 1.00 0.00 H new ATOM 0 HG21 VAL A 9 19.499 2.256 9.385 1.00 0.00 H new ATOM 0 HG22 VAL A 9 20.943 1.428 8.755 1.00 0.00 H new ATOM 0 HG23 VAL A 9 20.768 3.187 8.553 1.00 0.00 H new ATOM 170 N GLN A 10 17.307 3.381 2.997 1.00 0.00 N ATOM 171 CA GLN A 10 18.600 2.701 2.891 1.00 0.00 C ATOM 172 C GLN A 10 19.354 2.923 4.208 1.00 0.00 C ATOM 173 O GLN A 10 19.459 4.056 4.674 1.00 0.00 O ATOM 174 CB GLN A 10 19.381 3.303 1.708 1.00 0.00 C ATOM 175 CG GLN A 10 20.677 2.523 1.431 1.00 0.00 C ATOM 176 CD GLN A 10 21.626 2.552 2.621 1.00 0.00 C ATOM 177 OE1 GLN A 10 22.039 3.623 3.065 1.00 0.00 O ATOM 178 NE2 GLN A 10 22.000 1.423 3.160 1.00 0.00 N ATOM 0 HA GLN A 10 18.476 1.632 2.717 1.00 0.00 H new ATOM 0 HB2 GLN A 10 18.754 3.297 0.816 1.00 0.00 H new ATOM 0 HB3 GLN A 10 19.621 4.345 1.922 1.00 0.00 H new ATOM 0 HG2 GLN A 10 20.433 1.489 1.187 1.00 0.00 H new ATOM 0 HG3 GLN A 10 21.176 2.947 0.559 1.00 0.00 H new ATOM 0 HE21 GLN A 10 21.653 0.540 2.786 1.00 0.00 H new ATOM 0 HE22 GLN A 10 22.639 1.424 3.955 1.00 0.00 H new ATOM 187 N LYS A 11 13.832 3.120 2.028 1.00 0.00 N ATOM 188 CA LYS A 11 14.890 3.615 2.883 1.00 0.00 C ATOM 189 C LYS A 11 16.156 2.768 2.714 1.00 0.00 C ATOM 190 O LYS A 11 16.091 1.590 2.342 1.00 0.00 O ATOM 191 CB LYS A 11 14.393 3.557 4.330 1.00 0.00 C ATOM 192 CG LYS A 11 15.472 4.079 5.280 1.00 0.00 C ATOM 193 CD LYS A 11 15.044 3.985 6.759 1.00 0.00 C ATOM 194 CE LYS A 11 13.792 4.823 7.081 1.00 0.00 C ATOM 195 NZ LYS A 11 12.597 4.298 6.367 1.00 0.00 N ATOM 0 HA LYS A 11 15.142 4.641 2.614 1.00 0.00 H new ATOM 0 HB2 LYS A 11 13.486 4.153 4.435 1.00 0.00 H new ATOM 0 HB3 LYS A 11 14.133 2.532 4.592 1.00 0.00 H new ATOM 0 HG2 LYS A 11 16.390 3.509 5.133 1.00 0.00 H new ATOM 0 HG3 LYS A 11 15.698 5.117 5.035 1.00 0.00 H new ATOM 0 HD2 LYS A 11 14.850 2.942 7.009 1.00 0.00 H new ATOM 0 HD3 LYS A 11 15.868 4.316 7.391 1.00 0.00 H new ATOM 0 HE2 LYS A 11 13.611 4.813 8.156 1.00 0.00 H new ATOM 0 HE3 LYS A 11 13.963 5.861 6.796 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 11.799 4.228 7.030 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 12.346 4.942 5.590 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 12.810 3.356 5.980 1.00 0.00 H new ATOM 209 N PHE A 12 10.418 3.867 0.825 1.00 0.00 N ATOM 210 CA PHE A 12 11.672 3.132 0.967 1.00 0.00 C ATOM 211 C PHE A 12 12.700 3.807 1.857 1.00 0.00 C ATOM 212 O PHE A 12 12.471 4.885 2.402 1.00 0.00 O ATOM 213 CB PHE A 12 12.247 2.822 -0.409 1.00 0.00 C ATOM 214 CG PHE A 12 12.315 4.060 -1.255 1.00 0.00 C ATOM 215 CD1 PHE A 12 13.162 5.114 -0.916 1.00 0.00 C ATOM 216 CD2 PHE A 12 11.492 4.155 -2.378 1.00 0.00 C ATOM 217 CE1 PHE A 12 13.188 6.262 -1.705 1.00 0.00 C ATOM 218 CE2 PHE A 12 11.523 5.291 -3.169 1.00 0.00 C ATOM 219 CZ PHE A 12 12.368 6.352 -2.839 1.00 0.00 C ATOM 0 HA PHE A 12 11.428 2.204 1.484 1.00 0.00 H new ATOM 0 HB2 PHE A 12 13.244 2.395 -0.303 1.00 0.00 H new ATOM 0 HB3 PHE A 12 11.630 2.072 -0.904 1.00 0.00 H new ATOM 0 HD1 PHE A 12 13.796 5.041 -0.045 1.00 0.00 H new ATOM 0 HD2 PHE A 12 10.829 3.341 -2.631 1.00 0.00 H new ATOM 0 HE1 PHE A 12 13.840 7.083 -1.443 1.00 0.00 H new ATOM 0 HE2 PHE A 12 10.892 5.356 -4.043 1.00 0.00 H new ATOM 0 HZ PHE A 12 12.390 7.239 -3.455 1.00 0.00 H new ATOM 229 N ILE A 13 7.919 4.593 0.037 1.00 0.00 N ATOM 230 CA ILE A 13 8.214 4.630 1.478 1.00 0.00 C ATOM 231 C ILE A 13 9.483 3.835 1.767 1.00 0.00 C ATOM 232 O ILE A 13 9.604 3.195 2.811 1.00 0.00 O ATOM 233 CB ILE A 13 7.071 4.043 2.335 1.00 0.00 C ATOM 234 CG1 ILE A 13 6.807 2.574 1.961 1.00 0.00 C ATOM 235 CG2 ILE A 13 5.784 4.864 2.188 1.00 0.00 C ATOM 236 CD1 ILE A 13 6.404 2.423 0.488 1.00 0.00 C ATOM 0 HA ILE A 13 8.337 5.680 1.744 1.00 0.00 H new ATOM 0 HB ILE A 13 7.387 4.089 3.377 1.00 0.00 H new ATOM 0 HG12 ILE A 13 7.702 1.983 2.155 1.00 0.00 H new ATOM 0 HG13 ILE A 13 6.017 2.174 2.597 1.00 0.00 H new ATOM 0 HG21 ILE A 13 5.000 4.424 2.804 1.00 0.00 H new ATOM 0 HG22 ILE A 13 5.967 5.889 2.511 1.00 0.00 H new ATOM 0 HG23 ILE A 13 5.469 4.863 1.144 1.00 0.00 H new ATOM 0 HD11 ILE A 13 6.227 1.371 0.265 1.00 0.00 H new ATOM 0 HD12 ILE A 13 5.494 2.992 0.300 1.00 0.00 H new ATOM 0 HD13 ILE A 13 7.205 2.799 -0.149 1.00 0.00 H new