USER MOD reduce.3.24.130724 H: found=0, std=0, add=118, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 125 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 10 GLN : amide:sc= -9.15! C(o=-9.2!,f=-1.6!) USER MOD Single : A 11 LYS NZ :NH3+ 166:sc= -0.0374 (180deg=-0.379) USER MOD Single : A 19 THR OG1 : rot 180:sc= -0.0553 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 4 N GLN A 10 17.635 -5.739 -1.513 1.00 0.00 N ATOM 5 CA GLN A 10 18.824 -6.202 -0.799 1.00 0.00 C ATOM 6 C GLN A 10 19.822 -6.815 -1.779 1.00 0.00 C ATOM 7 O GLN A 10 19.497 -7.766 -2.488 1.00 0.00 O ATOM 8 CB GLN A 10 18.453 -7.245 0.255 1.00 0.00 C ATOM 9 CG GLN A 10 17.425 -6.646 1.206 1.00 0.00 C ATOM 10 CD GLN A 10 17.975 -5.386 1.864 1.00 0.00 C ATOM 11 OE1 GLN A 10 18.992 -5.435 2.555 1.00 0.00 O ATOM 12 NE2 GLN A 10 17.365 -4.248 1.666 1.00 0.00 N ATOM 0 HA GLN A 10 19.275 -5.342 -0.305 1.00 0.00 H new ATOM 0 HB2 GLN A 10 18.048 -8.137 -0.224 1.00 0.00 H new ATOM 0 HB3 GLN A 10 19.341 -7.555 0.807 1.00 0.00 H new ATOM 0 HG2 GLN A 10 16.511 -6.409 0.661 1.00 0.00 H new ATOM 0 HG3 GLN A 10 17.160 -7.376 1.971 1.00 0.00 H new ATOM 0 HE21 GLN A 10 16.522 -4.214 1.092 1.00 0.00 H new ATOM 0 HE22 GLN A 10 17.731 -3.393 2.085 1.00 0.00 H new ATOM 21 N LYS A 11 16.182 -2.937 -3.032 1.00 0.00 N ATOM 22 CA LYS A 11 16.479 -4.383 -3.178 1.00 0.00 C ATOM 23 C LYS A 11 17.755 -4.815 -2.463 1.00 0.00 C ATOM 24 O LYS A 11 18.841 -4.325 -2.776 1.00 0.00 O ATOM 25 CB LYS A 11 16.630 -4.750 -4.658 1.00 0.00 C ATOM 26 CG LYS A 11 15.325 -4.468 -5.410 1.00 0.00 C ATOM 27 CD LYS A 11 15.461 -4.776 -6.917 1.00 0.00 C ATOM 28 CE LYS A 11 15.783 -6.258 -7.176 1.00 0.00 C ATOM 29 NZ LYS A 11 14.715 -7.115 -6.587 1.00 0.00 N ATOM 0 HA LYS A 11 15.636 -4.901 -2.721 1.00 0.00 H new ATOM 0 HB2 LYS A 11 17.444 -4.177 -5.101 1.00 0.00 H new ATOM 0 HB3 LYS A 11 16.893 -5.803 -4.754 1.00 0.00 H new ATOM 0 HG2 LYS A 11 14.522 -5.071 -4.986 1.00 0.00 H new ATOM 0 HG3 LYS A 11 15.045 -3.423 -5.275 1.00 0.00 H new ATOM 0 HD2 LYS A 11 14.534 -4.512 -7.426 1.00 0.00 H new ATOM 0 HD3 LYS A 11 16.247 -4.154 -7.345 1.00 0.00 H new ATOM 0 HE2 LYS A 11 15.860 -6.441 -8.248 1.00 0.00 H new ATOM 0 HE3 LYS A 11 16.749 -6.512 -6.739 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 14.802 -8.082 -6.959 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 14.815 -7.132 -5.552 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 13.782 -6.730 -6.839 1.00 0.00 H new ATOM 43 N PHE A 12 15.023 -0.474 -2.499 1.00 0.00 N ATOM 44 CA PHE A 12 16.474 -0.626 -2.301 1.00 0.00 C ATOM 45 C PHE A 12 16.934 -2.090 -2.314 1.00 0.00 C ATOM 46 O PHE A 12 17.957 -2.420 -1.715 1.00 0.00 O ATOM 47 CB PHE A 12 16.834 0.082 -0.985 1.00 0.00 C ATOM 48 CG PHE A 12 15.935 -0.434 0.122 1.00 0.00 C ATOM 49 CD1 PHE A 12 16.035 -1.749 0.583 1.00 0.00 C ATOM 50 CD2 PHE A 12 14.929 0.398 0.633 1.00 0.00 C ATOM 51 CE1 PHE A 12 15.142 -2.222 1.544 1.00 0.00 C ATOM 52 CE2 PHE A 12 14.046 -0.082 1.607 1.00 0.00 C ATOM 53 CZ PHE A 12 14.152 -1.393 2.058 1.00 0.00 C ATOM 0 HA PHE A 12 17.003 -0.169 -3.137 1.00 0.00 H new ATOM 0 HB2 PHE A 12 17.879 -0.099 -0.735 1.00 0.00 H new ATOM 0 HB3 PHE A 12 16.715 1.160 -1.094 1.00 0.00 H new ATOM 0 HD1 PHE A 12 16.805 -2.400 0.195 1.00 0.00 H new ATOM 0 HD2 PHE A 12 14.835 1.412 0.274 1.00 0.00 H new ATOM 0 HE1 PHE A 12 15.220 -3.241 1.892 1.00 0.00 H new ATOM 0 HE2 PHE A 12 13.282 0.567 2.009 1.00 0.00 H new ATOM 0 HZ PHE A 12 13.467 -1.766 2.805 1.00 0.00 H new ATOM 63 N ILE A 13 12.560 1.863 -3.827 1.00 0.00 N ATOM 64 CA ILE A 13 12.984 0.521 -3.409 1.00 0.00 C ATOM 65 C ILE A 13 14.513 0.445 -3.329 1.00 0.00 C ATOM 66 O ILE A 13 15.215 1.221 -3.978 1.00 0.00 O ATOM 67 CB ILE A 13 12.442 -0.507 -4.416 1.00 0.00 C ATOM 68 CG1 ILE A 13 12.815 -1.920 -3.957 1.00 0.00 C ATOM 69 CG2 ILE A 13 13.053 -0.249 -5.803 1.00 0.00 C ATOM 70 CD1 ILE A 13 12.244 -2.961 -4.929 1.00 0.00 C ATOM 0 HA ILE A 13 12.586 0.302 -2.418 1.00 0.00 H new ATOM 0 HB ILE A 13 11.358 -0.413 -4.473 1.00 0.00 H new ATOM 0 HG12 ILE A 13 13.899 -2.018 -3.903 1.00 0.00 H new ATOM 0 HG13 ILE A 13 12.428 -2.098 -2.954 1.00 0.00 H new ATOM 0 HG21 ILE A 13 12.666 -0.980 -6.513 1.00 0.00 H new ATOM 0 HG22 ILE A 13 12.789 0.755 -6.136 1.00 0.00 H new ATOM 0 HG23 ILE A 13 14.138 -0.339 -5.745 1.00 0.00 H new ATOM 0 HD11 ILE A 13 12.516 -3.961 -4.592 1.00 0.00 H new ATOM 0 HD12 ILE A 13 11.158 -2.872 -4.961 1.00 0.00 H new ATOM 0 HD13 ILE A 13 12.652 -2.791 -5.925 1.00 0.00 H new ATOM 82 N ARG A 14 11.879 5.186 -2.729 1.00 0.00 N ATOM 83 CA ARG A 14 11.536 4.058 -3.608 1.00 0.00 C ATOM 84 C ARG A 14 11.947 2.710 -2.997 1.00 0.00 C ATOM 85 O ARG A 14 11.688 2.431 -1.822 1.00 0.00 O ATOM 86 CB ARG A 14 12.186 4.208 -4.998 1.00 0.00 C ATOM 87 CG ARG A 14 11.800 5.530 -5.691 1.00 0.00 C ATOM 88 CD ARG A 14 10.281 5.635 -5.918 1.00 0.00 C ATOM 89 NE ARG A 14 9.796 4.505 -6.706 1.00 0.00 N ATOM 90 CZ ARG A 14 10.179 4.315 -7.966 1.00 0.00 C ATOM 91 NH1 ARG A 14 10.955 5.183 -8.557 1.00 0.00 N ATOM 92 NH2 ARG A 14 9.762 3.267 -8.623 1.00 0.00 N ATOM 0 HA ARG A 14 10.452 4.074 -3.718 1.00 0.00 H new ATOM 0 HB2 ARG A 14 13.270 4.158 -4.896 1.00 0.00 H new ATOM 0 HB3 ARG A 14 11.886 3.370 -5.628 1.00 0.00 H new ATOM 0 HG2 ARG A 14 12.135 6.370 -5.083 1.00 0.00 H new ATOM 0 HG3 ARG A 14 12.316 5.603 -6.648 1.00 0.00 H new ATOM 0 HD2 ARG A 14 9.766 5.662 -4.958 1.00 0.00 H new ATOM 0 HD3 ARG A 14 10.049 6.568 -6.431 1.00 0.00 H new ATOM 0 HE ARG A 14 9.147 3.844 -6.279 1.00 0.00 H new ATOM 0 HH11 ARG A 14 11.271 6.012 -8.053 1.00 0.00 H new ATOM 0 HH12 ARG A 14 11.246 5.033 -9.523 1.00 0.00 H new ATOM 0 HH21 ARG A 14 9.143 2.594 -8.170 1.00 0.00 H new ATOM 0 HH22 ARG A 14 10.055 3.121 -9.589 1.00 0.00 H new ATOM 106 N VAL A 15 14.454 6.588 -0.667 1.00 0.00 N ATOM 107 CA VAL A 15 13.287 6.779 -1.539 1.00 0.00 C ATOM 108 C VAL A 15 13.135 5.582 -2.493 1.00 0.00 C ATOM 109 O VAL A 15 14.125 5.040 -2.982 1.00 0.00 O ATOM 110 CB VAL A 15 13.458 8.076 -2.354 1.00 0.00 C ATOM 111 CG1 VAL A 15 12.206 8.345 -3.238 1.00 0.00 C ATOM 112 CG2 VAL A 15 13.689 9.257 -1.395 1.00 0.00 C ATOM 0 HA VAL A 15 12.391 6.853 -0.922 1.00 0.00 H new ATOM 0 HB VAL A 15 14.320 7.965 -3.012 1.00 0.00 H new ATOM 0 HG11 VAL A 15 12.351 9.266 -3.803 1.00 0.00 H new ATOM 0 HG12 VAL A 15 12.063 7.514 -3.928 1.00 0.00 H new ATOM 0 HG13 VAL A 15 11.326 8.444 -2.602 1.00 0.00 H new ATOM 0 HG21 VAL A 15 13.810 10.175 -1.971 1.00 0.00 H new ATOM 0 HG22 VAL A 15 12.833 9.357 -0.728 1.00 0.00 H new ATOM 0 HG23 VAL A 15 14.588 9.077 -0.806 1.00 0.00 H new ATOM 142 N GLY A 17 13.833 7.182 3.297 1.00 0.00 N ATOM 143 CA GLY A 17 12.746 7.533 4.206 1.00 0.00 C ATOM 144 C GLY A 17 11.476 6.793 3.807 1.00 0.00 C ATOM 145 O GLY A 17 11.045 5.863 4.490 1.00 0.00 O ATOM 0 HA2 GLY A 17 13.020 7.277 5.230 1.00 0.00 H new ATOM 0 HA3 GLY A 17 12.573 8.609 4.182 1.00 0.00 H new ATOM 149 N VAL A 18 10.890 7.203 2.685 1.00 0.00 N ATOM 150 CA VAL A 18 9.687 6.574 2.175 1.00 0.00 C ATOM 151 C VAL A 18 10.071 5.428 1.244 1.00 0.00 C ATOM 152 O VAL A 18 10.101 5.579 0.023 1.00 0.00 O ATOM 153 CB VAL A 18 8.855 7.626 1.433 1.00 0.00 C ATOM 154 CG1 VAL A 18 8.465 8.734 2.419 1.00 0.00 C ATOM 155 CG2 VAL A 18 9.669 8.236 0.263 1.00 0.00 C ATOM 0 H VAL A 18 11.236 7.973 2.113 1.00 0.00 H new ATOM 0 HA VAL A 18 9.093 6.167 2.994 1.00 0.00 H new ATOM 0 HB VAL A 18 7.962 7.154 1.024 1.00 0.00 H new ATOM 0 HG11 VAL A 18 7.872 9.489 1.902 1.00 0.00 H new ATOM 0 HG12 VAL A 18 7.879 8.307 3.233 1.00 0.00 H new ATOM 0 HG13 VAL A 18 9.366 9.195 2.824 1.00 0.00 H new ATOM 0 HG21 VAL A 18 9.063 8.981 -0.253 1.00 0.00 H new ATOM 0 HG22 VAL A 18 10.570 8.709 0.654 1.00 0.00 H new ATOM 0 HG23 VAL A 18 9.948 7.448 -0.436 1.00 0.00 H new ATOM 165 N THR A 19 10.400 4.280 1.838 1.00 0.00 N ATOM 166 CA THR A 19 10.823 3.111 1.064 1.00 0.00 C ATOM 167 C THR A 19 10.156 1.837 1.572 1.00 0.00 C ATOM 168 O THR A 19 9.321 1.881 2.477 1.00 0.00 O ATOM 169 CB THR A 19 12.340 2.974 1.133 1.00 0.00 C ATOM 170 OG1 THR A 19 12.734 2.767 2.483 1.00 0.00 O ATOM 171 CG2 THR A 19 12.992 4.255 0.611 1.00 0.00 C ATOM 0 H THR A 19 10.382 4.134 2.847 1.00 0.00 H new ATOM 0 HA THR A 19 10.516 3.256 0.028 1.00 0.00 H new ATOM 0 HB THR A 19 12.656 2.127 0.523 1.00 0.00 H new ATOM 0 HG1 THR A 19 13.709 2.677 2.529 1.00 0.00 H new ATOM 0 HG21 THR A 19 14.077 4.157 0.660 1.00 0.00 H new ATOM 0 HG22 THR A 19 12.689 4.422 -0.423 1.00 0.00 H new ATOM 0 HG23 THR A 19 12.676 5.100 1.223 1.00 0.00 H new ATOM 179 N ILE A 20 10.511 0.698 0.966 1.00 0.00 N ATOM 180 CA ILE A 20 9.919 -0.587 1.348 1.00 0.00 C ATOM 181 C ILE A 20 10.956 -1.693 1.317 1.00 0.00 C ATOM 182 O ILE A 20 12.021 -1.540 0.730 1.00 0.00 O ATOM 183 CB ILE A 20 8.736 -0.897 0.416 1.00 0.00 C ATOM 184 CG1 ILE A 20 8.076 -2.229 0.793 1.00 0.00 C ATOM 185 CG2 ILE A 20 9.235 -0.977 -1.027 1.00 0.00 C ATOM 186 CD1 ILE A 20 6.860 -2.464 -0.106 1.00 0.00 C ATOM 0 H ILE A 20 11.199 0.641 0.216 1.00 0.00 H new ATOM 0 HA ILE A 20 9.551 -0.525 2.372 1.00 0.00 H new ATOM 0 HB ILE A 20 7.999 -0.100 0.518 1.00 0.00 H new ATOM 0 HG12 ILE A 20 8.789 -3.046 0.681 1.00 0.00 H new ATOM 0 HG13 ILE A 20 7.771 -2.214 1.839 1.00 0.00 H new ATOM 0 HG21 ILE A 20 8.398 -1.197 -1.690 1.00 0.00 H new ATOM 0 HG22 ILE A 20 9.682 -0.024 -1.311 1.00 0.00 H new ATOM 0 HG23 ILE A 20 9.981 -1.767 -1.111 1.00 0.00 H new ATOM 0 HD11 ILE A 20 6.389 -3.410 0.160 1.00 0.00 H new ATOM 0 HD12 ILE A 20 6.145 -1.652 0.029 1.00 0.00 H new ATOM 0 HD13 ILE A 20 7.179 -2.497 -1.148 1.00 0.00 H new ATOM 198 N ARG A 21 10.644 -2.792 1.999 1.00 0.00 N ATOM 199 CA ARG A 21 11.564 -3.910 2.122 1.00 0.00 C ATOM 200 C ARG A 21 11.112 -4.991 1.142 1.00 0.00 C ATOM 201 O ARG A 21 10.106 -5.664 1.360 1.00 0.00 O ATOM 202 CB ARG A 21 11.417 -4.417 3.568 1.00 0.00 C ATOM 203 CG ARG A 21 12.534 -5.369 4.027 1.00 0.00 C ATOM 204 CD ARG A 21 12.725 -6.604 3.136 1.00 0.00 C ATOM 205 NE ARG A 21 13.187 -6.224 1.801 1.00 0.00 N ATOM 206 CZ ARG A 21 14.312 -5.558 1.635 1.00 0.00 C ATOM 207 NH1 ARG A 21 15.147 -5.444 2.631 1.00 0.00 N ATOM 208 NH2 ARG A 21 14.619 -5.082 0.458 1.00 0.00 N ATOM 0 H ARG A 21 9.753 -2.929 2.477 1.00 0.00 H new ATOM 0 HA ARG A 21 12.598 -3.640 1.907 1.00 0.00 H new ATOM 0 HB2 ARG A 21 11.390 -3.559 4.239 1.00 0.00 H new ATOM 0 HB3 ARG A 21 10.459 -4.928 3.665 1.00 0.00 H new ATOM 0 HG2 ARG A 21 13.472 -4.816 4.065 1.00 0.00 H new ATOM 0 HG3 ARG A 21 12.317 -5.700 5.043 1.00 0.00 H new ATOM 0 HD2 ARG A 21 13.447 -7.280 3.595 1.00 0.00 H new ATOM 0 HD3 ARG A 21 11.784 -7.148 3.057 1.00 0.00 H new ATOM 0 HE ARG A 21 12.630 -6.479 0.986 1.00 0.00 H new ATOM 0 HH11 ARG A 21 14.927 -5.869 3.532 1.00 0.00 H new ATOM 0 HH12 ARG A 21 16.019 -4.930 2.509 1.00 0.00 H new ATOM 0 HH21 ARG A 21 13.988 -5.226 -0.331 1.00 0.00 H new ATOM 0 HH22 ARG A 21 15.489 -4.566 0.328 1.00 0.00 H new ATOM 222 N GLU A 22 11.868 -5.133 0.048 1.00 0.00 N ATOM 223 CA GLU A 22 11.545 -6.117 -0.980 1.00 0.00 C ATOM 224 C GLU A 22 12.138 -7.488 -0.649 1.00 0.00 C ATOM 225 O GLU A 22 11.426 -8.492 -0.679 1.00 0.00 O ATOM 226 CB GLU A 22 12.080 -5.628 -2.335 1.00 0.00 C ATOM 227 CG GLU A 22 11.740 -6.634 -3.443 1.00 0.00 C ATOM 228 CD GLU A 22 10.228 -6.813 -3.548 1.00 0.00 C ATOM 229 OE1 GLU A 22 9.551 -5.829 -3.795 1.00 0.00 O ATOM 230 OE2 GLU A 22 9.770 -7.931 -3.379 1.00 0.00 O ATOM 0 H GLU A 22 12.703 -4.580 -0.144 1.00 0.00 H new ATOM 0 HA GLU A 22 10.461 -6.226 -1.024 1.00 0.00 H new ATOM 0 HB2 GLU A 22 11.648 -4.656 -2.574 1.00 0.00 H new ATOM 0 HB3 GLU A 22 13.160 -5.492 -2.278 1.00 0.00 H new ATOM 0 HG2 GLU A 22 12.139 -6.285 -4.396 1.00 0.00 H new ATOM 0 HG3 GLU A 22 12.213 -7.593 -3.231 1.00 0.00 H new ATOM 237 N LYS A 23 13.443 -7.510 -0.331 1.00 0.00 N ATOM 238 CA LYS A 23 14.160 -8.734 0.010 1.00 0.00 C ATOM 239 C LYS A 23 13.472 -9.982 -0.546 1.00 0.00 C ATOM 240 O LYS A 23 12.662 -10.608 0.139 1.00 0.00 O ATOM 241 CB LYS A 23 14.294 -8.816 1.524 1.00 0.00 C ATOM 242 CG LYS A 23 15.069 -10.081 1.891 1.00 0.00 C ATOM 243 CD LYS A 23 15.231 -10.220 3.412 1.00 0.00 C ATOM 244 CE LYS A 23 16.086 -9.089 3.996 1.00 0.00 C ATOM 245 NZ LYS A 23 16.245 -9.313 5.453 1.00 0.00 N ATOM 0 H LYS A 23 14.025 -6.673 -0.305 1.00 0.00 H new ATOM 0 HA LYS A 23 15.148 -8.698 -0.450 1.00 0.00 H new ATOM 0 HB2 LYS A 23 14.811 -7.935 1.904 1.00 0.00 H new ATOM 0 HB3 LYS A 23 13.308 -8.831 1.988 1.00 0.00 H new ATOM 0 HG2 LYS A 23 14.549 -10.955 1.498 1.00 0.00 H new ATOM 0 HG3 LYS A 23 16.052 -10.057 1.420 1.00 0.00 H new ATOM 0 HD2 LYS A 23 14.249 -10.215 3.885 1.00 0.00 H new ATOM 0 HD3 LYS A 23 15.691 -11.181 3.643 1.00 0.00 H new ATOM 0 HE2 LYS A 23 17.061 -9.063 3.510 1.00 0.00 H new ATOM 0 HE3 LYS A 23 15.613 -8.125 3.812 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 16.824 -8.551 5.860 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 15.310 -9.318 5.908 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 16.713 -10.227 5.615 1.00 0.00 H new