USER MOD reduce.3.24.130724 H: found=0, std=0, add=103, rem=0, adj=3 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+ 179:sc= -0.985! (180deg=-1.06!) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 159:sc= -0.042 (180deg=-0.63) USER MOD Single : A 10 GLN : amide:sc= -5.49! C(o=-5.5!,f=-13!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 7 N GLU A 1 5.334 1.861 -4.128 1.00 0.00 N ATOM 8 CA GLU A 1 5.374 0.570 -3.454 1.00 0.00 C ATOM 9 C GLU A 1 6.651 0.420 -2.619 1.00 0.00 C ATOM 10 O GLU A 1 7.208 1.412 -2.118 1.00 0.00 O ATOM 11 CB GLU A 1 5.265 -0.596 -4.456 1.00 0.00 C ATOM 12 CG GLU A 1 6.432 -0.635 -5.469 1.00 0.00 C ATOM 13 CD GLU A 1 6.427 0.562 -6.427 1.00 0.00 C ATOM 14 OE1 GLU A 1 6.541 1.681 -5.975 1.00 0.00 O ATOM 15 OE2 GLU A 1 6.309 0.328 -7.618 1.00 0.00 O ATOM 0 H1 GLU A 1 4.467 1.928 -4.699 1.00 0.00 H new ATOM 0 H2 GLU A 1 5.342 2.623 -3.420 1.00 0.00 H new ATOM 0 H3 GLU A 1 6.164 1.955 -4.747 1.00 0.00 H new ATOM 0 HA GLU A 1 4.512 0.533 -2.788 1.00 0.00 H new ATOM 0 HB2 GLU A 1 5.236 -1.537 -3.907 1.00 0.00 H new ATOM 0 HB3 GLU A 1 4.323 -0.514 -4.999 1.00 0.00 H new ATOM 0 HG2 GLU A 1 7.377 -0.657 -4.927 1.00 0.00 H new ATOM 0 HG3 GLU A 1 6.375 -1.557 -6.047 1.00 0.00 H new ATOM 22 N ARG A 2 7.101 -0.827 -2.452 1.00 0.00 N ATOM 23 CA ARG A 2 8.291 -1.098 -1.657 1.00 0.00 C ATOM 24 C ARG A 2 9.409 -0.198 -2.113 1.00 0.00 C ATOM 25 O ARG A 2 9.457 0.193 -3.278 1.00 0.00 O ATOM 26 CB ARG A 2 8.791 -2.517 -1.872 1.00 0.00 C ATOM 27 CG ARG A 2 7.708 -3.536 -1.569 1.00 0.00 C ATOM 28 CD ARG A 2 8.306 -4.915 -1.801 1.00 0.00 C ATOM 29 NE ARG A 2 8.834 -4.981 -3.160 1.00 0.00 N ATOM 30 CZ ARG A 2 9.376 -6.099 -3.632 1.00 0.00 C ATOM 31 NH1 ARG A 2 9.347 -7.191 -2.918 1.00 0.00 N ATOM 32 NH2 ARG A 2 9.937 -6.105 -4.811 1.00 0.00 N ATOM 0 H ARG A 2 6.661 -1.654 -2.854 1.00 0.00 H new ATOM 0 HA ARG A 2 8.023 -0.940 -0.612 1.00 0.00 H new ATOM 0 HB2 ARG A 2 9.126 -2.635 -2.903 1.00 0.00 H new ATOM 0 HB3 ARG A 2 9.655 -2.701 -1.233 1.00 0.00 H new ATOM 0 HG2 ARG A 2 7.363 -3.435 -0.540 1.00 0.00 H new ATOM 0 HG3 ARG A 2 6.842 -3.379 -2.213 1.00 0.00 H new ATOM 0 HD2 ARG A 2 9.100 -5.108 -1.079 1.00 0.00 H new ATOM 0 HD3 ARG A 2 7.548 -5.684 -1.654 1.00 0.00 H new ATOM 0 HE ARG A 2 8.786 -4.156 -3.757 1.00 0.00 H new ATOM 0 HH11 ARG A 2 8.908 -7.187 -1.997 1.00 0.00 H new ATOM 0 HH12 ARG A 2 9.763 -8.049 -3.281 1.00 0.00 H new ATOM 0 HH21 ARG A 2 9.959 -5.252 -5.370 1.00 0.00 H new ATOM 0 HH22 ARG A 2 10.353 -6.963 -5.173 1.00 0.00 H new ATOM 46 N PHE A 3 10.318 0.099 -1.211 1.00 0.00 N ATOM 47 CA PHE A 3 11.441 0.931 -1.563 1.00 0.00 C ATOM 48 C PHE A 3 12.463 1.066 -0.418 1.00 0.00 C ATOM 49 O PHE A 3 12.367 1.972 0.426 1.00 0.00 O ATOM 50 CB PHE A 3 10.938 2.315 -1.986 1.00 0.00 C ATOM 51 CG PHE A 3 12.117 3.233 -2.171 1.00 0.00 C ATOM 52 CD1 PHE A 3 13.051 3.016 -3.187 1.00 0.00 C ATOM 53 CD2 PHE A 3 12.302 4.273 -1.263 1.00 0.00 C ATOM 54 CE1 PHE A 3 14.166 3.857 -3.294 1.00 0.00 C ATOM 55 CE2 PHE A 3 13.397 5.107 -1.365 1.00 0.00 C ATOM 56 CZ PHE A 3 14.340 4.908 -2.382 1.00 0.00 C ATOM 0 H PHE A 3 10.301 -0.219 -0.242 1.00 0.00 H new ATOM 0 HA PHE A 3 11.959 0.449 -2.392 1.00 0.00 H new ATOM 0 HB2 PHE A 3 10.370 2.241 -2.913 1.00 0.00 H new ATOM 0 HB3 PHE A 3 10.263 2.717 -1.230 1.00 0.00 H new ATOM 0 HD1 PHE A 3 12.914 2.204 -3.886 1.00 0.00 H new ATOM 0 HD2 PHE A 3 11.583 4.428 -0.473 1.00 0.00 H new ATOM 0 HE1 PHE A 3 14.891 3.696 -4.078 1.00 0.00 H new ATOM 0 HE2 PHE A 3 13.527 5.914 -0.660 1.00 0.00 H new ATOM 0 HZ PHE A 3 15.197 5.561 -2.463 1.00 0.00 H new ATOM 66 N TYR A 4 13.470 0.197 -0.411 1.00 0.00 N ATOM 67 CA TYR A 4 14.504 0.277 0.614 1.00 0.00 C ATOM 68 C TYR A 4 15.771 -0.370 0.090 1.00 0.00 C ATOM 69 O TYR A 4 15.727 -1.158 -0.856 1.00 0.00 O ATOM 70 CB TYR A 4 14.042 -0.437 1.900 1.00 0.00 C ATOM 71 CG TYR A 4 13.905 -1.928 1.683 1.00 0.00 C ATOM 72 CD1 TYR A 4 15.052 -2.717 1.510 1.00 0.00 C ATOM 73 CD2 TYR A 4 12.640 -2.515 1.614 1.00 0.00 C ATOM 74 CE1 TYR A 4 14.936 -4.085 1.278 1.00 0.00 C ATOM 75 CE2 TYR A 4 12.521 -3.890 1.385 1.00 0.00 C ATOM 76 CZ TYR A 4 13.669 -4.677 1.218 1.00 0.00 C ATOM 77 OH TYR A 4 13.552 -6.033 0.987 1.00 0.00 O ATOM 0 H TYR A 4 13.591 -0.556 -1.089 1.00 0.00 H new ATOM 0 HA TYR A 4 14.696 1.323 0.852 1.00 0.00 H new ATOM 0 HB2 TYR A 4 14.758 -0.248 2.700 1.00 0.00 H new ATOM 0 HB3 TYR A 4 13.086 -0.025 2.224 1.00 0.00 H new ATOM 0 HD1 TYR A 4 16.030 -2.261 1.557 1.00 0.00 H new ATOM 0 HD2 TYR A 4 11.755 -1.909 1.737 1.00 0.00 H new ATOM 0 HE1 TYR A 4 15.822 -4.688 1.145 1.00 0.00 H new ATOM 0 HE2 TYR A 4 11.543 -4.346 1.337 1.00 0.00 H new ATOM 0 HH TYR A 4 12.604 -6.283 0.977 1.00 0.00 H new ATOM 87 N GLU A 5 16.892 -0.086 0.742 1.00 0.00 N ATOM 88 CA GLU A 5 18.169 -0.700 0.373 1.00 0.00 C ATOM 89 C GLU A 5 18.760 -1.341 1.614 1.00 0.00 C ATOM 90 O GLU A 5 19.167 -0.640 2.540 1.00 0.00 O ATOM 91 CB GLU A 5 19.139 0.351 -0.179 1.00 0.00 C ATOM 92 CG GLU A 5 20.502 -0.271 -0.549 1.00 0.00 C ATOM 93 CD GLU A 5 20.376 -1.345 -1.635 1.00 0.00 C ATOM 94 OE1 GLU A 5 19.730 -2.350 -1.395 1.00 0.00 O ATOM 95 OE2 GLU A 5 20.932 -1.139 -2.700 1.00 0.00 O ATOM 0 H GLU A 5 16.947 0.563 1.527 1.00 0.00 H new ATOM 0 HA GLU A 5 18.005 -1.446 -0.404 1.00 0.00 H new ATOM 0 HB2 GLU A 5 18.703 0.822 -1.060 1.00 0.00 H new ATOM 0 HB3 GLU A 5 19.286 1.136 0.563 1.00 0.00 H new ATOM 0 HG2 GLU A 5 21.175 0.514 -0.894 1.00 0.00 H new ATOM 0 HG3 GLU A 5 20.953 -0.709 0.342 1.00 0.00 H new ATOM 102 N LYS A 6 18.801 -2.673 1.643 1.00 0.00 N ATOM 103 CA LYS A 6 19.339 -3.380 2.804 1.00 0.00 C ATOM 104 C LYS A 6 20.673 -3.998 2.439 1.00 0.00 C ATOM 105 O LYS A 6 20.745 -4.978 1.699 1.00 0.00 O ATOM 106 CB LYS A 6 18.362 -4.458 3.282 1.00 0.00 C ATOM 107 CG LYS A 6 18.911 -5.113 4.553 1.00 0.00 C ATOM 108 CD LYS A 6 17.940 -6.190 5.040 1.00 0.00 C ATOM 109 CE LYS A 6 18.505 -6.854 6.299 1.00 0.00 C ATOM 110 NZ LYS A 6 18.671 -5.832 7.369 1.00 0.00 N ATOM 0 H LYS A 6 18.474 -3.276 0.888 1.00 0.00 H new ATOM 0 HA LYS A 6 19.480 -2.671 3.620 1.00 0.00 H new ATOM 0 HB2 LYS A 6 17.385 -4.017 3.479 1.00 0.00 H new ATOM 0 HB3 LYS A 6 18.222 -5.208 2.504 1.00 0.00 H new ATOM 0 HG2 LYS A 6 19.888 -5.554 4.353 1.00 0.00 H new ATOM 0 HG3 LYS A 6 19.053 -4.361 5.329 1.00 0.00 H new ATOM 0 HD2 LYS A 6 16.967 -5.748 5.254 1.00 0.00 H new ATOM 0 HD3 LYS A 6 17.786 -6.936 4.260 1.00 0.00 H new ATOM 0 HE2 LYS A 6 17.835 -7.645 6.638 1.00 0.00 H new ATOM 0 HE3 LYS A 6 19.464 -7.322 6.077 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 18.705 -6.302 8.296 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 19.556 -5.308 7.214 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 17.868 -5.171 7.346 1.00 0.00 H new ATOM 154 N VAL A 9 19.793 1.136 4.806 1.00 0.00 N ATOM 155 CA VAL A 9 20.538 0.541 5.919 1.00 0.00 C ATOM 156 C VAL A 9 21.753 -0.264 5.417 1.00 0.00 C ATOM 157 O VAL A 9 21.678 -1.475 5.239 1.00 0.00 O ATOM 158 CB VAL A 9 19.613 -0.357 6.768 1.00 0.00 C ATOM 159 CG1 VAL A 9 18.988 -1.462 5.922 1.00 0.00 C ATOM 160 CG2 VAL A 9 20.428 -0.978 7.910 1.00 0.00 C ATOM 0 HA VAL A 9 20.910 1.354 6.542 1.00 0.00 H new ATOM 0 HB VAL A 9 18.806 0.255 7.171 1.00 0.00 H new ATOM 0 HG11 VAL A 9 18.342 -2.078 6.548 1.00 0.00 H new ATOM 0 HG12 VAL A 9 18.399 -1.017 5.120 1.00 0.00 H new ATOM 0 HG13 VAL A 9 19.776 -2.082 5.493 1.00 0.00 H new ATOM 0 HG21 VAL A 9 19.781 -1.614 8.515 1.00 0.00 H new ATOM 0 HG22 VAL A 9 21.239 -1.576 7.495 1.00 0.00 H new ATOM 0 HG23 VAL A 9 20.843 -0.186 8.533 1.00 0.00 H new ATOM 170 N GLN A 10 16.941 3.374 4.204 1.00 0.00 N ATOM 171 CA GLN A 10 18.102 2.579 3.787 1.00 0.00 C ATOM 172 C GLN A 10 18.787 1.985 5.025 1.00 0.00 C ATOM 173 O GLN A 10 18.429 2.315 6.155 1.00 0.00 O ATOM 174 CB GLN A 10 19.103 3.493 3.069 1.00 0.00 C ATOM 175 CG GLN A 10 18.443 4.232 1.887 1.00 0.00 C ATOM 176 CD GLN A 10 17.942 3.266 0.813 1.00 0.00 C ATOM 177 OE1 GLN A 10 17.081 2.428 1.065 1.00 0.00 O ATOM 178 NE2 GLN A 10 18.440 3.339 -0.391 1.00 0.00 N ATOM 0 HA GLN A 10 17.774 1.779 3.123 1.00 0.00 H new ATOM 0 HB2 GLN A 10 19.506 4.219 3.775 1.00 0.00 H new ATOM 0 HB3 GLN A 10 19.943 2.901 2.706 1.00 0.00 H new ATOM 0 HG2 GLN A 10 17.609 4.830 2.254 1.00 0.00 H new ATOM 0 HG3 GLN A 10 19.161 4.923 1.446 1.00 0.00 H new ATOM 0 HE21 GLN A 10 19.156 4.033 -0.606 1.00 0.00 H new ATOM 0 HE22 GLN A 10 18.114 2.702 -1.117 1.00 0.00 H new ATOM 187 N LYS A 11 13.306 3.629 3.746 1.00 0.00 N ATOM 188 CA LYS A 11 14.622 4.099 4.196 1.00 0.00 C ATOM 189 C LYS A 11 15.735 3.199 3.658 1.00 0.00 C ATOM 190 O LYS A 11 15.507 2.365 2.781 1.00 0.00 O ATOM 191 CB LYS A 11 14.701 4.117 5.732 1.00 0.00 C ATOM 192 CG LYS A 11 14.407 2.709 6.278 1.00 0.00 C ATOM 193 CD LYS A 11 14.532 2.654 7.815 1.00 0.00 C ATOM 194 CE LYS A 11 13.514 3.575 8.508 1.00 0.00 C ATOM 195 NZ LYS A 11 13.652 3.427 9.983 1.00 0.00 N ATOM 0 HA LYS A 11 14.754 5.111 3.812 1.00 0.00 H new ATOM 0 HB2 LYS A 11 15.691 4.443 6.052 1.00 0.00 H new ATOM 0 HB3 LYS A 11 13.984 4.832 6.135 1.00 0.00 H new ATOM 0 HG2 LYS A 11 13.402 2.407 5.984 1.00 0.00 H new ATOM 0 HG3 LYS A 11 15.098 1.994 5.831 1.00 0.00 H new ATOM 0 HD2 LYS A 11 14.384 1.629 8.155 1.00 0.00 H new ATOM 0 HD3 LYS A 11 15.541 2.944 8.107 1.00 0.00 H new ATOM 0 HE2 LYS A 11 13.684 4.611 8.216 1.00 0.00 H new ATOM 0 HE3 LYS A 11 12.501 3.318 8.197 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 12.967 4.047 10.460 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 13.470 2.439 10.251 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 14.616 3.692 10.270 1.00 0.00 H new ATOM 209 N PHE A 12 10.484 4.293 2.388 1.00 0.00 N ATOM 210 CA PHE A 12 10.908 3.559 3.593 1.00 0.00 C ATOM 211 C PHE A 12 12.167 4.186 4.157 1.00 0.00 C ATOM 212 O PHE A 12 12.104 5.140 4.932 1.00 0.00 O ATOM 213 CB PHE A 12 11.194 2.065 3.339 1.00 0.00 C ATOM 214 CG PHE A 12 9.987 1.387 2.772 1.00 0.00 C ATOM 215 CD1 PHE A 12 9.563 1.734 1.498 1.00 0.00 C ATOM 216 CD2 PHE A 12 9.281 0.438 3.522 1.00 0.00 C ATOM 217 CE1 PHE A 12 8.429 1.128 0.956 1.00 0.00 C ATOM 218 CE2 PHE A 12 8.147 -0.172 2.982 1.00 0.00 C ATOM 219 CZ PHE A 12 7.719 0.174 1.697 1.00 0.00 C ATOM 0 HA PHE A 12 10.074 3.624 4.292 1.00 0.00 H new ATOM 0 HB2 PHE A 12 12.033 1.962 2.651 1.00 0.00 H new ATOM 0 HB3 PHE A 12 11.485 1.581 4.271 1.00 0.00 H new ATOM 0 HD1 PHE A 12 10.109 2.471 0.927 1.00 0.00 H new ATOM 0 HD2 PHE A 12 9.613 0.178 4.516 1.00 0.00 H new ATOM 0 HE1 PHE A 12 8.098 1.395 -0.037 1.00 0.00 H new ATOM 0 HE2 PHE A 12 7.603 -0.908 3.555 1.00 0.00 H new ATOM 0 HZ PHE A 12 6.842 -0.294 1.276 1.00 0.00 H new ATOM 229 N ILE A 13 8.014 4.633 -0.126 1.00 0.00 N ATOM 230 CA ILE A 13 8.884 5.339 0.852 1.00 0.00 C ATOM 231 C ILE A 13 9.183 4.500 2.109 1.00 0.00 C ATOM 232 O ILE A 13 8.276 4.089 2.833 1.00 0.00 O ATOM 233 CB ILE A 13 8.274 6.705 1.285 1.00 0.00 C ATOM 234 CG1 ILE A 13 9.206 7.391 2.314 1.00 0.00 C ATOM 235 CG2 ILE A 13 6.855 6.530 1.897 1.00 0.00 C ATOM 236 CD1 ILE A 13 10.594 7.623 1.705 1.00 0.00 C ATOM 0 HA ILE A 13 9.824 5.510 0.328 1.00 0.00 H new ATOM 0 HB ILE A 13 8.182 7.328 0.396 1.00 0.00 H new ATOM 0 HG12 ILE A 13 8.775 8.342 2.627 1.00 0.00 H new ATOM 0 HG13 ILE A 13 9.292 6.771 3.206 1.00 0.00 H new ATOM 0 HG21 ILE A 13 6.461 7.504 2.187 1.00 0.00 H new ATOM 0 HG22 ILE A 13 6.194 6.077 1.159 1.00 0.00 H new ATOM 0 HG23 ILE A 13 6.914 5.886 2.775 1.00 0.00 H new ATOM 0 HD11 ILE A 13 11.238 8.106 2.440 1.00 0.00 H new ATOM 0 HD12 ILE A 13 11.029 6.666 1.415 1.00 0.00 H new ATOM 0 HD13 ILE A 13 10.504 8.262 0.827 1.00 0.00 H new