USER MOD reduce.3.24.130724 H: found=0, std=0, add=176, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 176 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 LYS N :NH3+ -162:sc= -2.19! (180deg=-3.23!) USER MOD Single : A 1 LYS NZ :NH3+ 163:sc= -0.131 (180deg=-0.478) USER MOD Single : A 3 TYR OH : rot -38:sc= 0.0399 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 TYR OH : rot 180:sc= 0.407 USER MOD Single : A 13 TYR OH : rot 180:sc= -0.0589 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -1.554 1.993 -5.432 1.00 0.00 N ATOM 2 CA LYS A 1 -2.057 3.268 -4.854 1.00 0.00 C ATOM 3 C LYS A 1 -3.543 3.165 -4.549 1.00 0.00 C ATOM 4 O LYS A 1 -4.377 3.534 -5.376 1.00 0.00 O ATOM 5 CB LYS A 1 -1.800 4.389 -5.864 1.00 0.00 C ATOM 6 CG LYS A 1 -0.357 4.464 -6.338 1.00 0.00 C ATOM 7 CD LYS A 1 -0.201 3.906 -7.744 1.00 0.00 C ATOM 8 CE LYS A 1 -0.977 4.727 -8.760 1.00 0.00 C ATOM 9 NZ LYS A 1 -0.802 6.190 -8.541 1.00 0.00 N ATOM 0 H1 LYS A 1 -0.518 1.961 -5.353 1.00 0.00 H new ATOM 0 H2 LYS A 1 -1.966 1.191 -4.914 1.00 0.00 H new ATOM 0 H3 LYS A 1 -1.826 1.935 -6.434 1.00 0.00 H new ATOM 0 HA LYS A 1 -1.538 3.480 -3.920 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -2.450 4.245 -6.727 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -2.075 5.343 -5.413 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -0.020 5.500 -6.318 1.00 0.00 H new ATOM 0 HG3 LYS A 1 0.282 3.908 -5.652 1.00 0.00 H new ATOM 0 HD2 LYS A 1 0.854 3.893 -8.016 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -0.549 2.873 -7.767 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -0.645 4.468 -9.766 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -2.036 4.475 -8.699 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -1.094 6.706 -9.395 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -1.387 6.493 -7.736 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 0.198 6.394 -8.338 1.00 0.00 H new ATOM 25 N TRP A 2 -3.881 2.637 -3.376 1.00 0.00 N ATOM 26 CA TRP A 2 -5.280 2.471 -3.025 1.00 0.00 C ATOM 27 C TRP A 2 -6.055 3.792 -2.929 1.00 0.00 C ATOM 28 O TRP A 2 -6.753 4.171 -3.869 1.00 0.00 O ATOM 29 CB TRP A 2 -5.500 1.621 -1.759 1.00 0.00 C ATOM 30 CG TRP A 2 -4.625 1.875 -0.550 1.00 0.00 C ATOM 31 CD1 TRP A 2 -4.658 1.126 0.593 1.00 0.00 C ATOM 32 CD2 TRP A 2 -3.621 2.893 -0.326 1.00 0.00 C ATOM 33 NE1 TRP A 2 -3.754 1.600 1.505 1.00 0.00 N ATOM 34 CE2 TRP A 2 -3.103 2.677 0.973 1.00 0.00 C ATOM 35 CE3 TRP A 2 -3.100 3.957 -1.075 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -2.109 3.472 1.527 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -2.108 4.742 -0.515 1.00 0.00 C ATOM 38 CH2 TRP A 2 -1.623 4.495 0.771 1.00 0.00 C ATOM 0 H TRP A 2 -3.217 2.324 -2.668 1.00 0.00 H new ATOM 0 HA TRP A 2 -5.694 1.916 -3.867 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -6.537 1.752 -1.450 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -5.381 0.574 -2.039 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -5.307 0.278 0.754 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -3.592 1.211 2.434 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -3.466 4.160 -2.071 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -1.734 3.286 2.523 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -1.700 5.564 -1.085 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -0.847 5.128 1.174 1.00 0.00 H new ATOM 49 N TYR A 3 -5.988 4.450 -1.779 1.00 0.00 N ATOM 50 CA TYR A 3 -6.745 5.680 -1.548 1.00 0.00 C ATOM 51 C TYR A 3 -5.886 6.843 -1.007 1.00 0.00 C ATOM 52 O TYR A 3 -4.919 7.253 -1.643 1.00 0.00 O ATOM 53 CB TYR A 3 -7.883 5.343 -0.577 1.00 0.00 C ATOM 54 CG TYR A 3 -7.467 4.385 0.527 1.00 0.00 C ATOM 55 CD1 TYR A 3 -6.147 4.323 0.972 1.00 0.00 C ATOM 56 CD2 TYR A 3 -8.389 3.519 1.101 1.00 0.00 C ATOM 57 CE1 TYR A 3 -5.764 3.430 1.949 1.00 0.00 C ATOM 58 CE2 TYR A 3 -8.011 2.620 2.082 1.00 0.00 C ATOM 59 CZ TYR A 3 -6.697 2.578 2.499 1.00 0.00 C ATOM 60 OH TYR A 3 -6.316 1.683 3.475 1.00 0.00 O ATOM 0 H TYR A 3 -5.416 4.154 -0.988 1.00 0.00 H new ATOM 0 HA TYR A 3 -7.129 6.036 -2.504 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -8.253 6.265 -0.128 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -8.710 4.905 -1.136 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -5.411 4.987 0.543 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -9.418 3.548 0.776 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -4.737 3.398 2.282 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -8.741 1.955 2.519 1.00 0.00 H new ATOM 0 HH TYR A 3 -5.428 1.326 3.263 1.00 0.00 H new ATOM 70 N PHE A 4 -6.285 7.383 0.158 1.00 0.00 N ATOM 71 CA PHE A 4 -5.627 8.520 0.823 1.00 0.00 C ATOM 72 C PHE A 4 -4.312 8.964 0.181 1.00 0.00 C ATOM 73 O PHE A 4 -4.232 10.040 -0.410 1.00 0.00 O ATOM 74 CB PHE A 4 -5.369 8.211 2.305 1.00 0.00 C ATOM 75 CG PHE A 4 -6.322 7.219 2.915 1.00 0.00 C ATOM 76 CD1 PHE A 4 -7.683 7.474 2.956 1.00 0.00 C ATOM 77 CD2 PHE A 4 -5.849 6.036 3.458 1.00 0.00 C ATOM 78 CE1 PHE A 4 -8.555 6.564 3.524 1.00 0.00 C ATOM 79 CE2 PHE A 4 -6.715 5.122 4.026 1.00 0.00 C ATOM 80 CZ PHE A 4 -8.070 5.386 4.059 1.00 0.00 C ATOM 0 H PHE A 4 -7.092 7.033 0.674 1.00 0.00 H new ATOM 0 HA PHE A 4 -6.329 9.346 0.710 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -4.353 7.831 2.411 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -5.422 9.141 2.871 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -8.067 8.394 2.540 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -4.790 5.826 3.437 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -9.614 6.774 3.550 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -6.333 4.202 4.444 1.00 0.00 H new ATOM 0 HZ PHE A 4 -8.749 4.673 4.502 1.00 0.00 H new ATOM 90 N ARG A 5 -3.272 8.156 0.347 1.00 0.00 N ATOM 91 CA ARG A 5 -1.946 8.496 -0.167 1.00 0.00 C ATOM 92 C ARG A 5 -1.846 8.290 -1.663 1.00 0.00 C ATOM 93 O ARG A 5 -1.177 9.061 -2.352 1.00 0.00 O ATOM 94 CB ARG A 5 -0.873 7.686 0.558 1.00 0.00 C ATOM 95 CG ARG A 5 -1.186 7.448 2.027 1.00 0.00 C ATOM 96 CD ARG A 5 -1.128 8.745 2.825 1.00 0.00 C ATOM 97 NE ARG A 5 -2.287 9.610 2.579 1.00 0.00 N ATOM 98 CZ ARG A 5 -3.017 10.172 3.543 1.00 0.00 C ATOM 99 NH1 ARG A 5 -2.725 9.966 4.822 1.00 0.00 N ATOM 100 NH2 ARG A 5 -4.044 10.948 3.225 1.00 0.00 N ATOM 0 H ARG A 5 -3.319 7.260 0.833 1.00 0.00 H new ATOM 0 HA ARG A 5 -1.783 9.557 0.024 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -0.755 6.724 0.059 1.00 0.00 H new ATOM 0 HB3 ARG A 5 0.081 8.206 0.477 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -2.177 7.004 2.122 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -0.475 6.732 2.441 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -1.073 8.511 3.888 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -0.216 9.284 2.569 1.00 0.00 H new ATOM 0 HE ARG A 5 -2.551 9.793 1.611 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -1.935 9.373 5.076 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -3.291 10.401 5.551 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -4.274 11.114 2.245 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -4.604 11.379 3.960 1.00 0.00 H new ATOM 114 N VAL A 6 -2.530 7.271 -2.167 1.00 0.00 N ATOM 115 CA VAL A 6 -2.533 6.985 -3.594 1.00 0.00 C ATOM 116 C VAL A 6 -1.163 7.291 -4.213 1.00 0.00 C ATOM 117 O VAL A 6 -1.008 8.239 -4.981 1.00 0.00 O ATOM 118 CB VAL A 6 -3.646 7.808 -4.285 1.00 0.00 C ATOM 119 CG1 VAL A 6 -3.672 9.233 -3.743 1.00 0.00 C ATOM 120 CG2 VAL A 6 -3.495 7.798 -5.803 1.00 0.00 C ATOM 0 H VAL A 6 -3.090 6.628 -1.607 1.00 0.00 H new ATOM 0 HA VAL A 6 -2.734 5.924 -3.743 1.00 0.00 H new ATOM 0 HB VAL A 6 -4.601 7.336 -4.055 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -4.461 9.797 -4.240 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -3.863 9.211 -2.670 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -2.711 9.711 -3.930 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -4.295 8.387 -6.252 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -2.531 8.228 -6.076 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -3.551 6.772 -6.167 1.00 0.00 H new ATOM 130 N TYR A 7 -0.164 6.491 -3.839 1.00 0.00 N ATOM 131 CA TYR A 7 1.197 6.686 -4.327 1.00 0.00 C ATOM 132 C TYR A 7 1.916 5.354 -4.557 1.00 0.00 C ATOM 133 O TYR A 7 2.600 5.175 -5.567 1.00 0.00 O ATOM 134 CB TYR A 7 1.988 7.537 -3.325 1.00 0.00 C ATOM 135 CG TYR A 7 2.344 6.802 -2.050 1.00 0.00 C ATOM 136 CD1 TYR A 7 1.355 6.259 -1.236 1.00 0.00 C ATOM 137 CD2 TYR A 7 3.669 6.637 -1.668 1.00 0.00 C ATOM 138 CE1 TYR A 7 1.678 5.576 -0.079 1.00 0.00 C ATOM 139 CE2 TYR A 7 3.999 5.957 -0.510 1.00 0.00 C ATOM 140 CZ TYR A 7 3.001 5.429 0.280 1.00 0.00 C ATOM 141 OH TYR A 7 3.326 4.749 1.430 1.00 0.00 O ATOM 0 H TYR A 7 -0.274 5.703 -3.200 1.00 0.00 H new ATOM 0 HA TYR A 7 1.137 7.200 -5.286 1.00 0.00 H new ATOM 0 HB2 TYR A 7 2.905 7.885 -3.801 1.00 0.00 H new ATOM 0 HB3 TYR A 7 1.404 8.422 -3.073 1.00 0.00 H new ATOM 0 HD1 TYR A 7 0.317 6.373 -1.513 1.00 0.00 H new ATOM 0 HD2 TYR A 7 4.455 7.047 -2.286 1.00 0.00 H new ATOM 0 HE1 TYR A 7 0.898 5.159 0.541 1.00 0.00 H new ATOM 0 HE2 TYR A 7 5.034 5.840 -0.226 1.00 0.00 H new ATOM 0 HH TYR A 7 4.300 4.735 1.537 1.00 0.00 H new ATOM 151 N TYR A 8 1.766 4.427 -3.614 1.00 0.00 N ATOM 152 CA TYR A 8 2.408 3.120 -3.710 1.00 0.00 C ATOM 153 C TYR A 8 1.387 2.038 -4.055 1.00 0.00 C ATOM 154 O TYR A 8 0.201 2.189 -3.777 1.00 0.00 O ATOM 155 CB TYR A 8 3.111 2.781 -2.396 1.00 0.00 C ATOM 156 CG TYR A 8 3.474 1.324 -2.280 1.00 0.00 C ATOM 157 CD1 TYR A 8 2.562 0.406 -1.785 1.00 0.00 C ATOM 158 CD2 TYR A 8 4.721 0.865 -2.678 1.00 0.00 C ATOM 159 CE1 TYR A 8 2.881 -0.928 -1.688 1.00 0.00 C ATOM 160 CE2 TYR A 8 5.051 -0.473 -2.582 1.00 0.00 C ATOM 161 CZ TYR A 8 4.127 -1.366 -2.085 1.00 0.00 C ATOM 162 OH TYR A 8 4.447 -2.700 -1.989 1.00 0.00 O ATOM 0 H TYR A 8 1.204 4.558 -2.773 1.00 0.00 H new ATOM 0 HA TYR A 8 3.148 3.160 -4.509 1.00 0.00 H new ATOM 0 HB2 TYR A 8 4.016 3.383 -2.309 1.00 0.00 H new ATOM 0 HB3 TYR A 8 2.464 3.056 -1.563 1.00 0.00 H new ATOM 0 HD1 TYR A 8 1.585 0.743 -1.470 1.00 0.00 H new ATOM 0 HD2 TYR A 8 5.445 1.564 -3.069 1.00 0.00 H new ATOM 0 HE1 TYR A 8 2.158 -1.631 -1.302 1.00 0.00 H new ATOM 0 HE2 TYR A 8 6.026 -0.817 -2.894 1.00 0.00 H new ATOM 0 HH TYR A 8 5.362 -2.841 -2.311 1.00 0.00 H new ATOM 172 N ARG A 9 1.854 0.952 -4.666 1.00 0.00 N ATOM 173 CA ARG A 9 0.964 -0.143 -5.060 1.00 0.00 C ATOM 174 C ARG A 9 1.210 -1.420 -4.256 1.00 0.00 C ATOM 175 O ARG A 9 2.154 -2.165 -4.517 1.00 0.00 O ATOM 176 CB ARG A 9 1.115 -0.435 -6.555 1.00 0.00 C ATOM 177 CG ARG A 9 2.558 -0.623 -7.004 1.00 0.00 C ATOM 178 CD ARG A 9 2.920 -2.094 -7.131 1.00 0.00 C ATOM 179 NE ARG A 9 4.049 -2.453 -6.278 1.00 0.00 N ATOM 180 CZ ARG A 9 4.605 -3.663 -6.252 1.00 0.00 C ATOM 181 NH1 ARG A 9 4.139 -4.631 -7.033 1.00 0.00 N ATOM 182 NH2 ARG A 9 5.627 -3.905 -5.445 1.00 0.00 N ATOM 0 H ARG A 9 2.836 0.805 -4.899 1.00 0.00 H new ATOM 0 HA ARG A 9 -0.054 0.184 -4.847 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.549 -1.334 -6.799 1.00 0.00 H new ATOM 0 HB3 ARG A 9 0.672 0.384 -7.122 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.708 -0.127 -7.963 1.00 0.00 H new ATOM 0 HG3 ARG A 9 3.227 -0.144 -6.289 1.00 0.00 H new ATOM 0 HD2 ARG A 9 2.057 -2.704 -6.866 1.00 0.00 H new ATOM 0 HD3 ARG A 9 3.163 -2.320 -8.169 1.00 0.00 H new ATOM 0 HE ARG A 9 4.435 -1.734 -5.666 1.00 0.00 H new ATOM 0 HH11 ARG A 9 3.352 -4.449 -7.656 1.00 0.00 H new ATOM 0 HH12 ARG A 9 4.568 -5.556 -7.010 1.00 0.00 H new ATOM 0 HH21 ARG A 9 5.988 -3.165 -4.843 1.00 0.00 H new ATOM 0 HH22 ARG A 9 6.053 -4.832 -5.425 1.00 0.00 H new ATOM 196 N GLY A 10 0.332 -1.669 -3.287 1.00 0.00 N ATOM 197 CA GLY A 10 0.426 -2.853 -2.460 1.00 0.00 C ATOM 198 C GLY A 10 -0.346 -2.678 -1.171 1.00 0.00 C ATOM 199 O GLY A 10 -1.561 -2.867 -1.137 1.00 0.00 O ATOM 0 H GLY A 10 -0.453 -1.059 -3.060 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.039 -3.713 -3.006 1.00 0.00 H new ATOM 0 HA3 GLY A 10 1.472 -3.062 -2.236 1.00 0.00 H new ATOM 203 N ILE A 11 0.359 -2.277 -0.123 1.00 0.00 N ATOM 204 CA ILE A 11 -0.236 -2.025 1.182 1.00 0.00 C ATOM 205 C ILE A 11 -0.833 -3.286 1.817 1.00 0.00 C ATOM 206 O ILE A 11 -0.632 -3.535 3.005 1.00 0.00 O ATOM 207 CB ILE A 11 -1.316 -0.937 1.066 1.00 0.00 C ATOM 208 CG1 ILE A 11 -0.691 0.376 0.584 1.00 0.00 C ATOM 209 CG2 ILE A 11 -2.042 -0.733 2.392 1.00 0.00 C ATOM 210 CD1 ILE A 11 -1.450 1.029 -0.551 1.00 0.00 C ATOM 0 H ILE A 11 1.366 -2.116 -0.154 1.00 0.00 H new ATOM 0 HA ILE A 11 0.567 -1.687 1.837 1.00 0.00 H new ATOM 0 HB ILE A 11 -2.053 -1.266 0.334 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -0.637 1.072 1.421 1.00 0.00 H new ATOM 0 HG13 ILE A 11 0.333 0.185 0.262 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -2.799 0.043 2.277 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -2.520 -1.665 2.692 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -1.326 -0.430 3.156 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -0.949 1.953 -0.839 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -1.482 0.352 -1.405 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -2.467 1.253 -0.228 1.00 0.00 H new ATOM 222 N TYR A 12 -1.574 -4.073 1.039 1.00 0.00 N ATOM 223 CA TYR A 12 -2.197 -5.285 1.554 1.00 0.00 C ATOM 224 C TYR A 12 -3.369 -4.918 2.457 1.00 0.00 C ATOM 225 O TYR A 12 -3.519 -5.458 3.553 1.00 0.00 O ATOM 226 CB TYR A 12 -1.169 -6.123 2.320 1.00 0.00 C ATOM 227 CG TYR A 12 -0.955 -7.507 1.751 1.00 0.00 C ATOM 228 CD1 TYR A 12 -2.021 -8.261 1.281 1.00 0.00 C ATOM 229 CD2 TYR A 12 0.319 -8.057 1.684 1.00 0.00 C ATOM 230 CE1 TYR A 12 -1.825 -9.526 0.761 1.00 0.00 C ATOM 231 CE2 TYR A 12 0.523 -9.322 1.165 1.00 0.00 C ATOM 232 CZ TYR A 12 -0.552 -10.051 0.704 1.00 0.00 C ATOM 233 OH TYR A 12 -0.353 -11.310 0.186 1.00 0.00 O ATOM 0 H TYR A 12 -1.756 -3.891 0.052 1.00 0.00 H new ATOM 0 HA TYR A 12 -2.570 -5.879 0.719 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -0.216 -5.593 2.327 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -1.491 -6.214 3.358 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -3.020 -7.852 1.322 1.00 0.00 H new ATOM 0 HD2 TYR A 12 1.163 -7.487 2.043 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -2.665 -10.101 0.401 1.00 0.00 H new ATOM 0 HE2 TYR A 12 1.519 -9.737 1.121 1.00 0.00 H new ATOM 0 HH TYR A 12 0.602 -11.530 0.217 1.00 0.00 H new ATOM 243 N TYR A 13 -4.190 -3.977 1.994 1.00 0.00 N ATOM 244 CA TYR A 13 -5.335 -3.519 2.769 1.00 0.00 C ATOM 245 C TYR A 13 -6.499 -4.509 2.699 1.00 0.00 C ATOM 246 O TYR A 13 -7.047 -4.905 3.728 1.00 0.00 O ATOM 247 CB TYR A 13 -5.776 -2.123 2.308 1.00 0.00 C ATOM 248 CG TYR A 13 -6.656 -2.110 1.078 1.00 0.00 C ATOM 249 CD1 TYR A 13 -6.115 -2.261 -0.192 1.00 0.00 C ATOM 250 CD2 TYR A 13 -8.030 -1.934 1.189 1.00 0.00 C ATOM 251 CE1 TYR A 13 -6.919 -2.239 -1.316 1.00 0.00 C ATOM 252 CE2 TYR A 13 -8.841 -1.913 0.071 1.00 0.00 C ATOM 253 CZ TYR A 13 -8.280 -2.065 -1.179 1.00 0.00 C ATOM 254 OH TYR A 13 -9.083 -2.041 -2.296 1.00 0.00 O ATOM 0 H TYR A 13 -4.082 -3.520 1.089 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.024 -3.457 3.812 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -6.310 -1.638 3.125 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.887 -1.524 2.108 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -5.049 -2.398 -0.303 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -8.472 -1.811 2.167 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -6.483 -2.358 -2.297 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -9.907 -1.778 0.176 1.00 0.00 H new ATOM 0 HH TYR A 13 -10.016 -1.911 -2.025 1.00 0.00 H new ATOM 264 N ARG A 14 -6.881 -4.904 1.485 1.00 0.00 N ATOM 265 CA ARG A 14 -7.988 -5.843 1.308 1.00 0.00 C ATOM 266 C ARG A 14 -7.588 -7.042 0.446 1.00 0.00 C ATOM 267 O ARG A 14 -8.203 -8.105 0.531 1.00 0.00 O ATOM 268 CB ARG A 14 -9.201 -5.131 0.691 1.00 0.00 C ATOM 269 CG ARG A 14 -9.154 -5.020 -0.827 1.00 0.00 C ATOM 270 CD ARG A 14 -9.869 -6.184 -1.494 1.00 0.00 C ATOM 271 NE ARG A 14 -11.322 -6.036 -1.444 1.00 0.00 N ATOM 272 CZ ARG A 14 -12.002 -5.138 -2.153 1.00 0.00 C ATOM 273 NH1 ARG A 14 -11.364 -4.303 -2.966 1.00 0.00 N ATOM 274 NH2 ARG A 14 -13.323 -5.072 -2.050 1.00 0.00 N ATOM 0 H ARG A 14 -6.445 -4.592 0.617 1.00 0.00 H new ATOM 0 HA ARG A 14 -8.255 -6.220 2.295 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -10.107 -5.666 0.977 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -9.275 -4.130 1.115 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -9.614 -4.082 -1.139 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -8.116 -4.991 -1.159 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -9.548 -6.259 -2.533 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -9.582 -7.114 -1.004 1.00 0.00 H new ATOM 0 HE ARG A 14 -11.846 -6.658 -0.829 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -10.348 -4.348 -3.049 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -11.890 -3.617 -3.507 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -13.818 -5.710 -1.427 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -13.843 -4.383 -2.594 1.00 0.00 H new ATOM 288 N ARG A 15 -6.563 -6.870 -0.385 1.00 0.00 N ATOM 289 CA ARG A 15 -6.100 -7.944 -1.260 1.00 0.00 C ATOM 290 C ARG A 15 -5.777 -9.214 -0.472 1.00 0.00 C ATOM 291 O ARG A 15 -5.728 -10.305 -1.038 1.00 0.00 O ATOM 292 CB ARG A 15 -4.867 -7.493 -2.044 1.00 0.00 C ATOM 293 CG ARG A 15 -3.734 -6.998 -1.164 1.00 0.00 C ATOM 294 CD ARG A 15 -2.819 -6.040 -1.911 1.00 0.00 C ATOM 295 NE ARG A 15 -3.449 -4.741 -2.141 1.00 0.00 N ATOM 296 CZ ARG A 15 -4.074 -4.402 -3.268 1.00 0.00 C ATOM 297 NH1 ARG A 15 -4.178 -5.268 -4.271 1.00 0.00 N ATOM 298 NH2 ARG A 15 -4.602 -3.192 -3.391 1.00 0.00 N ATOM 0 H ARG A 15 -6.038 -6.000 -0.471 1.00 0.00 H new ATOM 0 HA ARG A 15 -6.908 -8.174 -1.954 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -4.508 -8.325 -2.650 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -5.155 -6.698 -2.732 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -4.146 -6.499 -0.287 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -3.155 -7.848 -0.804 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -1.900 -5.900 -1.342 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -2.538 -6.480 -2.868 1.00 0.00 H new ATOM 0 HE ARG A 15 -3.408 -4.050 -1.391 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -3.777 -6.202 -4.182 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -4.658 -4.999 -5.130 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -4.529 -2.523 -2.624 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -5.081 -2.930 -4.253 1.00 0.00 H new ATOM 312 N TYR A 16 -5.555 -9.065 0.833 1.00 0.00 N ATOM 313 CA TYR A 16 -5.233 -10.200 1.695 1.00 0.00 C ATOM 314 C TYR A 16 -6.151 -11.392 1.419 1.00 0.00 C ATOM 315 O TYR A 16 -7.365 -11.236 1.289 1.00 0.00 O ATOM 316 CB TYR A 16 -5.342 -9.791 3.164 1.00 0.00 C ATOM 317 CG TYR A 16 -6.755 -9.480 3.605 1.00 0.00 C ATOM 318 CD1 TYR A 16 -7.645 -10.501 3.920 1.00 0.00 C ATOM 319 CD2 TYR A 16 -7.200 -8.169 3.703 1.00 0.00 C ATOM 320 CE1 TYR A 16 -8.937 -10.222 4.322 1.00 0.00 C ATOM 321 CE2 TYR A 16 -8.491 -7.881 4.105 1.00 0.00 C ATOM 322 CZ TYR A 16 -9.356 -8.911 4.412 1.00 0.00 C ATOM 323 OH TYR A 16 -10.642 -8.630 4.811 1.00 0.00 O ATOM 0 H TYR A 16 -5.592 -8.168 1.317 1.00 0.00 H new ATOM 0 HA TYR A 16 -4.209 -10.504 1.476 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -4.945 -10.593 3.786 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -4.716 -8.915 3.336 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -7.321 -11.529 3.849 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -6.526 -7.360 3.461 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -9.616 -11.026 4.565 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -8.821 -6.855 4.178 1.00 0.00 H new ATOM 0 HH TYR A 16 -10.776 -7.659 4.823 1.00 0.00 H new ATOM 333 N ARG A 17 -5.558 -12.577 1.331 1.00 0.00 N ATOM 334 CA ARG A 17 -6.317 -13.797 1.071 1.00 0.00 C ATOM 335 C ARG A 17 -5.652 -15.000 1.732 1.00 0.00 C ATOM 336 O ARG A 17 -6.279 -16.081 1.759 1.00 0.00 O ATOM 337 CB ARG A 17 -6.454 -14.041 -0.437 1.00 0.00 C ATOM 338 CG ARG A 17 -5.277 -13.535 -1.258 1.00 0.00 C ATOM 339 CD ARG A 17 -4.074 -14.457 -1.141 1.00 0.00 C ATOM 340 NE ARG A 17 -2.816 -13.715 -1.117 1.00 0.00 N ATOM 341 CZ ARG A 17 -2.345 -13.022 -2.151 1.00 0.00 C ATOM 342 NH1 ARG A 17 -3.020 -12.980 -3.293 1.00 0.00 N ATOM 343 NH2 ARG A 17 -1.195 -12.370 -2.043 1.00 0.00 N ATOM 344 OXT ARG A 17 -4.511 -14.852 2.216 1.00 0.00 O ATOM 0 H ARG A 17 -4.554 -12.720 1.436 1.00 0.00 H new ATOM 0 HA ARG A 17 -7.312 -13.668 1.498 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -6.572 -15.110 -0.612 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -7.365 -13.558 -0.791 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -5.572 -13.452 -2.304 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -5.003 -12.534 -0.923 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -4.161 -15.053 -0.232 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -4.068 -15.153 -1.979 1.00 0.00 H new ATOM 0 HE ARG A 17 -2.267 -13.729 -0.258 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -3.904 -13.480 -3.381 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -2.654 -12.447 -4.082 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -0.672 -12.400 -1.168 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -0.834 -11.839 -2.835 1.00 0.00 H new TER 358 ARG A 17