USER MOD reduce.3.24.130724 H: found=0, std=0, add=346, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 346 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 LEU N :NH3+ -120:sc= -5.53! (180deg=-7.9!) USER MOD Single : A 8 LYS NZ :NH3+ -115:sc= -0.111 (180deg=-0.431) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 165:sc= 0 (180deg=-0.352) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= -3.1! (180deg=-3.1!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ -166:sc= -0.0243 (180deg=-0.325) USER MOD Single : A 22 GLN : amide:sc= -0.0895 X(o=-0.089,f=-0.0096) USER MOD Single : A 25 LYS NZ :NH3+ 161:sc= -0.0114 (180deg=-0.156) USER MOD Single : A 30 ASN :FLIP amide:sc= -1.72 F(o=-3.9!,f=-1.7) USER MOD Single : A 35 THR OG1 : rot 51:sc= 0.367 USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -22.867 5.744 4.036 1.00 0.00 N ATOM 2 CA LEU A 1 -22.096 4.473 3.920 1.00 0.00 C ATOM 3 C LEU A 1 -20.631 4.742 4.244 1.00 0.00 C ATOM 4 O LEU A 1 -19.737 4.085 3.709 1.00 0.00 O ATOM 5 CB LEU A 1 -22.225 3.926 2.495 1.00 0.00 C ATOM 6 CG LEU A 1 -23.590 3.248 2.314 1.00 0.00 C ATOM 7 CD1 LEU A 1 -23.662 1.966 3.157 1.00 0.00 C ATOM 8 CD2 LEU A 1 -24.700 4.211 2.750 1.00 0.00 C ATOM 0 H1 LEU A 1 -23.608 5.636 4.758 1.00 0.00 H new ATOM 0 H2 LEU A 1 -22.226 6.515 4.310 1.00 0.00 H new ATOM 0 H3 LEU A 1 -23.306 5.968 3.120 1.00 0.00 H new ATOM 0 HA LEU A 1 -22.490 3.737 4.621 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -22.114 4.736 1.774 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -21.426 3.212 2.297 1.00 0.00 H new ATOM 0 HG LEU A 1 -23.721 2.988 1.264 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -24.635 1.495 3.020 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -22.878 1.278 2.841 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -23.524 2.214 4.209 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -25.670 3.730 2.622 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -24.562 4.475 3.798 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -24.659 5.114 2.140 1.00 0.00 H new ATOM 22 N LEU A 2 -20.391 5.706 5.124 1.00 0.00 N ATOM 23 CA LEU A 2 -19.028 6.045 5.510 1.00 0.00 C ATOM 24 C LEU A 2 -18.468 4.974 6.434 1.00 0.00 C ATOM 25 O LEU A 2 -17.338 4.518 6.267 1.00 0.00 O ATOM 26 CB LEU A 2 -19.002 7.414 6.203 1.00 0.00 C ATOM 27 CG LEU A 2 -17.662 8.119 5.943 1.00 0.00 C ATOM 28 CD1 LEU A 2 -16.509 7.222 6.401 1.00 0.00 C ATOM 29 CD2 LEU A 2 -17.507 8.427 4.444 1.00 0.00 C ATOM 0 H LEU A 2 -21.115 6.262 5.580 1.00 0.00 H new ATOM 0 HA LEU A 2 -18.407 6.095 4.615 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -19.822 8.031 5.835 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -19.153 7.289 7.275 1.00 0.00 H new ATOM 0 HG LEU A 2 -17.642 9.054 6.503 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -15.560 7.725 6.215 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -16.608 7.018 7.467 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -16.536 6.283 5.848 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -16.554 8.927 4.272 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -17.537 7.497 3.876 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -18.320 9.076 4.120 1.00 0.00 H new ATOM 41 N GLY A 3 -19.278 4.562 7.392 1.00 0.00 N ATOM 42 CA GLY A 3 -18.864 3.524 8.323 1.00 0.00 C ATOM 43 C GLY A 3 -18.440 2.285 7.546 1.00 0.00 C ATOM 44 O GLY A 3 -17.506 1.582 7.929 1.00 0.00 O ATOM 0 H GLY A 3 -20.218 4.925 7.547 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -18.038 3.881 8.938 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -19.683 3.280 8.999 1.00 0.00 H new ATOM 48 N ASP A 4 -19.134 2.039 6.438 1.00 0.00 N ATOM 49 CA ASP A 4 -18.827 0.898 5.585 1.00 0.00 C ATOM 50 C ASP A 4 -17.532 1.152 4.823 1.00 0.00 C ATOM 51 O ASP A 4 -16.771 0.228 4.538 1.00 0.00 O ATOM 52 CB ASP A 4 -19.970 0.669 4.595 1.00 0.00 C ATOM 53 CG ASP A 4 -19.821 -0.694 3.930 1.00 0.00 C ATOM 54 OD1 ASP A 4 -18.861 -0.873 3.198 1.00 0.00 O ATOM 55 OD2 ASP A 4 -20.668 -1.541 4.162 1.00 0.00 O ATOM 0 H ASP A 4 -19.911 2.614 6.112 1.00 0.00 H new ATOM 0 HA ASP A 4 -18.707 0.012 6.208 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -20.927 0.727 5.113 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -19.969 1.454 3.838 1.00 0.00 H new ATOM 60 N PHE A 5 -17.292 2.420 4.509 1.00 0.00 N ATOM 61 CA PHE A 5 -16.088 2.814 3.788 1.00 0.00 C ATOM 62 C PHE A 5 -14.871 2.572 4.656 1.00 0.00 C ATOM 63 O PHE A 5 -13.895 1.948 4.240 1.00 0.00 O ATOM 64 CB PHE A 5 -16.166 4.299 3.461 1.00 0.00 C ATOM 65 CG PHE A 5 -15.024 4.696 2.560 1.00 0.00 C ATOM 66 CD1 PHE A 5 -13.740 4.870 3.092 1.00 0.00 C ATOM 67 CD2 PHE A 5 -15.249 4.904 1.196 1.00 0.00 C ATOM 68 CE1 PHE A 5 -12.683 5.250 2.259 1.00 0.00 C ATOM 69 CE2 PHE A 5 -14.193 5.283 0.362 1.00 0.00 C ATOM 70 CZ PHE A 5 -12.908 5.457 0.892 1.00 0.00 C ATOM 0 H PHE A 5 -17.916 3.193 4.743 1.00 0.00 H new ATOM 0 HA PHE A 5 -16.009 2.229 2.872 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -17.116 4.522 2.975 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -16.133 4.883 4.381 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -13.566 4.711 4.146 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -16.239 4.772 0.786 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -11.693 5.384 2.670 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -14.368 5.442 -0.692 1.00 0.00 H new ATOM 0 HZ PHE A 5 -12.092 5.750 0.248 1.00 0.00 H new ATOM 80 N PHE A 6 -14.952 3.084 5.872 1.00 0.00 N ATOM 81 CA PHE A 6 -13.871 2.943 6.834 1.00 0.00 C ATOM 82 C PHE A 6 -13.583 1.467 7.098 1.00 0.00 C ATOM 83 O PHE A 6 -12.425 1.050 7.141 1.00 0.00 O ATOM 84 CB PHE A 6 -14.257 3.651 8.137 1.00 0.00 C ATOM 85 CG PHE A 6 -13.655 5.039 8.162 1.00 0.00 C ATOM 86 CD1 PHE A 6 -13.753 5.866 7.037 1.00 0.00 C ATOM 87 CD2 PHE A 6 -12.997 5.494 9.309 1.00 0.00 C ATOM 88 CE1 PHE A 6 -13.191 7.149 7.060 1.00 0.00 C ATOM 89 CE2 PHE A 6 -12.436 6.776 9.334 1.00 0.00 C ATOM 90 CZ PHE A 6 -12.533 7.603 8.209 1.00 0.00 C ATOM 0 H PHE A 6 -15.759 3.603 6.218 1.00 0.00 H new ATOM 0 HA PHE A 6 -12.968 3.399 6.429 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -15.342 3.713 8.220 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -13.904 3.076 8.993 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -14.262 5.515 6.151 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -12.922 4.855 10.177 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -13.265 7.787 6.192 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -11.929 7.127 10.221 1.00 0.00 H new ATOM 0 HZ PHE A 6 -12.100 8.592 8.227 1.00 0.00 H new ATOM 100 N ARG A 7 -14.640 0.680 7.269 1.00 0.00 N ATOM 101 CA ARG A 7 -14.482 -0.746 7.521 1.00 0.00 C ATOM 102 C ARG A 7 -13.879 -1.433 6.300 1.00 0.00 C ATOM 103 O ARG A 7 -13.039 -2.324 6.427 1.00 0.00 O ATOM 104 CB ARG A 7 -15.838 -1.377 7.850 1.00 0.00 C ATOM 105 CG ARG A 7 -16.388 -0.782 9.153 1.00 0.00 C ATOM 106 CD ARG A 7 -15.847 -1.568 10.352 1.00 0.00 C ATOM 107 NE ARG A 7 -16.313 -2.948 10.305 1.00 0.00 N ATOM 108 CZ ARG A 7 -15.733 -3.893 11.038 1.00 0.00 C ATOM 109 NH1 ARG A 7 -14.725 -3.593 11.809 1.00 0.00 N ATOM 110 NH2 ARG A 7 -16.171 -5.121 10.985 1.00 0.00 N ATOM 0 H ARG A 7 -15.607 1.003 7.238 1.00 0.00 H new ATOM 0 HA ARG A 7 -13.812 -0.876 8.371 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -16.539 -1.199 7.034 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -15.732 -2.457 7.950 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -16.101 0.266 9.234 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -17.477 -0.815 9.147 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -14.757 -1.545 10.349 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -16.173 -1.098 11.280 1.00 0.00 H new ATOM 0 HE ARG A 7 -17.097 -3.193 9.700 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -14.382 -2.633 11.849 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -14.280 -4.318 12.372 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -16.959 -5.356 10.381 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -15.726 -5.846 11.548 1.00 0.00 H new ATOM 124 N LYS A 8 -14.313 -1.008 5.118 1.00 0.00 N ATOM 125 CA LYS A 8 -13.808 -1.581 3.877 1.00 0.00 C ATOM 126 C LYS A 8 -12.391 -1.089 3.607 1.00 0.00 C ATOM 127 O LYS A 8 -11.515 -1.860 3.212 1.00 0.00 O ATOM 128 CB LYS A 8 -14.721 -1.187 2.713 1.00 0.00 C ATOM 129 CG LYS A 8 -14.482 -2.127 1.529 1.00 0.00 C ATOM 130 CD LYS A 8 -15.354 -1.696 0.348 1.00 0.00 C ATOM 131 CE LYS A 8 -14.905 -2.431 -0.916 1.00 0.00 C ATOM 132 NZ LYS A 8 -13.599 -1.878 -1.373 1.00 0.00 N ATOM 0 H LYS A 8 -15.009 -0.273 4.994 1.00 0.00 H new ATOM 0 HA LYS A 8 -13.793 -2.667 3.973 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -15.765 -1.236 3.024 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -14.525 -0.156 2.417 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -13.430 -2.109 1.243 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -14.717 -3.153 1.813 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -16.401 -1.916 0.556 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -15.278 -0.619 0.201 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -14.810 -3.498 -0.715 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -15.654 -2.320 -1.700 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -13.722 -1.417 -2.297 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -13.256 -1.181 -0.681 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -12.907 -2.649 -1.460 1.00 0.00 H new ATOM 146 N SER A 9 -12.174 0.205 3.822 1.00 0.00 N ATOM 147 CA SER A 9 -10.863 0.798 3.600 1.00 0.00 C ATOM 148 C SER A 9 -9.806 0.102 4.453 1.00 0.00 C ATOM 149 O SER A 9 -8.659 -0.057 4.035 1.00 0.00 O ATOM 150 CB SER A 9 -10.899 2.286 3.950 1.00 0.00 C ATOM 151 OG SER A 9 -9.653 2.879 3.611 1.00 0.00 O ATOM 0 H SER A 9 -12.886 0.859 4.148 1.00 0.00 H new ATOM 0 HA SER A 9 -10.604 0.675 2.548 1.00 0.00 H new ATOM 0 HB2 SER A 9 -11.708 2.779 3.410 1.00 0.00 H new ATOM 0 HB3 SER A 9 -11.099 2.416 5.013 1.00 0.00 H new ATOM 0 HG SER A 9 -9.674 3.833 3.833 1.00 0.00 H new ATOM 157 N LYS A 10 -10.202 -0.304 5.654 1.00 0.00 N ATOM 158 CA LYS A 10 -9.286 -0.972 6.571 1.00 0.00 C ATOM 159 C LYS A 10 -8.490 -2.065 5.862 1.00 0.00 C ATOM 160 O LYS A 10 -7.261 -2.050 5.871 1.00 0.00 O ATOM 161 CB LYS A 10 -10.073 -1.591 7.728 1.00 0.00 C ATOM 162 CG LYS A 10 -9.111 -1.981 8.856 1.00 0.00 C ATOM 163 CD LYS A 10 -9.782 -3.009 9.770 1.00 0.00 C ATOM 164 CE LYS A 10 -11.084 -2.428 10.326 1.00 0.00 C ATOM 165 NZ LYS A 10 -11.586 -3.298 11.427 1.00 0.00 N ATOM 0 H LYS A 10 -11.148 -0.183 6.015 1.00 0.00 H new ATOM 0 HA LYS A 10 -8.587 -0.227 6.950 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -10.814 -0.882 8.097 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -10.618 -2.469 7.381 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -8.193 -2.395 8.438 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -8.830 -1.098 9.430 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -9.988 -3.924 9.215 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -9.112 -3.276 10.588 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -10.915 -1.417 10.696 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -11.830 -2.357 9.535 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -12.312 -2.788 11.969 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -11.999 -4.164 11.025 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -10.798 -3.551 12.057 1.00 0.00 H new ATOM 179 N GLU A 11 -9.193 -3.020 5.264 1.00 0.00 N ATOM 180 CA GLU A 11 -8.530 -4.121 4.571 1.00 0.00 C ATOM 181 C GLU A 11 -7.866 -3.657 3.280 1.00 0.00 C ATOM 182 O GLU A 11 -6.866 -4.232 2.846 1.00 0.00 O ATOM 183 CB GLU A 11 -9.539 -5.228 4.261 1.00 0.00 C ATOM 184 CG GLU A 11 -10.777 -4.621 3.599 1.00 0.00 C ATOM 185 CD GLU A 11 -11.704 -5.729 3.114 1.00 0.00 C ATOM 186 OE1 GLU A 11 -11.234 -6.597 2.397 1.00 0.00 O ATOM 187 OE2 GLU A 11 -12.872 -5.694 3.467 1.00 0.00 O ATOM 0 H GLU A 11 -10.212 -3.056 5.244 1.00 0.00 H new ATOM 0 HA GLU A 11 -7.752 -4.505 5.231 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -9.089 -5.971 3.602 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -9.821 -5.745 5.178 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -11.302 -3.981 4.308 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -10.479 -3.991 2.761 1.00 0.00 H new ATOM 194 N LYS A 12 -8.427 -2.629 2.664 1.00 0.00 N ATOM 195 CA LYS A 12 -7.875 -2.118 1.414 1.00 0.00 C ATOM 196 C LYS A 12 -6.413 -1.723 1.587 1.00 0.00 C ATOM 197 O LYS A 12 -5.627 -1.809 0.643 1.00 0.00 O ATOM 198 CB LYS A 12 -8.675 -0.909 0.928 1.00 0.00 C ATOM 199 CG LYS A 12 -10.079 -1.355 0.496 1.00 0.00 C ATOM 200 CD LYS A 12 -10.057 -1.803 -0.975 1.00 0.00 C ATOM 201 CE LYS A 12 -10.360 -0.609 -1.888 1.00 0.00 C ATOM 202 NZ LYS A 12 -9.779 0.633 -1.300 1.00 0.00 N ATOM 0 H LYS A 12 -9.254 -2.136 3.001 1.00 0.00 H new ATOM 0 HA LYS A 12 -7.940 -2.914 0.672 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -8.748 -0.166 1.722 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -8.161 -0.433 0.093 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -10.421 -2.174 1.129 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -10.786 -0.536 0.625 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -9.082 -2.223 -1.222 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -10.793 -2.591 -1.135 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -9.944 -0.783 -2.880 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -11.437 -0.496 -2.010 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -9.986 1.441 -1.921 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -10.196 0.801 -0.362 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -8.749 0.524 -1.206 1.00 0.00 H new ATOM 216 N ILE A 13 -6.044 -1.286 2.789 1.00 0.00 N ATOM 217 CA ILE A 13 -4.672 -0.886 3.040 1.00 0.00 C ATOM 218 C ILE A 13 -3.781 -2.115 3.183 1.00 0.00 C ATOM 219 O ILE A 13 -2.737 -2.215 2.545 1.00 0.00 O ATOM 220 CB ILE A 13 -4.600 -0.004 4.300 1.00 0.00 C ATOM 221 CG1 ILE A 13 -4.257 -0.841 5.540 1.00 0.00 C ATOM 222 CG2 ILE A 13 -5.944 0.694 4.523 1.00 0.00 C ATOM 223 CD1 ILE A 13 -4.137 0.082 6.755 1.00 0.00 C ATOM 0 H ILE A 13 -6.669 -1.202 3.590 1.00 0.00 H new ATOM 0 HA ILE A 13 -4.312 -0.303 2.193 1.00 0.00 H new ATOM 0 HB ILE A 13 -3.815 0.737 4.149 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -5.030 -1.590 5.713 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -3.322 -1.378 5.383 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -5.887 1.317 5.416 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -6.178 1.318 3.660 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -6.726 -0.055 4.652 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -3.893 -0.509 7.638 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -3.349 0.814 6.579 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -5.083 0.599 6.914 1.00 0.00 H new ATOM 235 N GLY A 14 -4.202 -3.049 4.026 1.00 0.00 N ATOM 236 CA GLY A 14 -3.426 -4.264 4.248 1.00 0.00 C ATOM 237 C GLY A 14 -2.922 -4.838 2.929 1.00 0.00 C ATOM 238 O GLY A 14 -1.773 -5.267 2.828 1.00 0.00 O ATOM 0 H GLY A 14 -5.067 -2.991 4.563 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -2.581 -4.046 4.901 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -4.041 -5.004 4.760 1.00 0.00 H new ATOM 242 N LYS A 15 -3.783 -4.836 1.917 1.00 0.00 N ATOM 243 CA LYS A 15 -3.402 -5.354 0.609 1.00 0.00 C ATOM 244 C LYS A 15 -2.494 -4.363 -0.115 1.00 0.00 C ATOM 245 O LYS A 15 -1.427 -4.728 -0.613 1.00 0.00 O ATOM 246 CB LYS A 15 -4.655 -5.607 -0.232 1.00 0.00 C ATOM 247 CG LYS A 15 -4.279 -6.348 -1.526 1.00 0.00 C ATOM 248 CD LYS A 15 -4.982 -5.691 -2.719 1.00 0.00 C ATOM 249 CE LYS A 15 -4.751 -6.520 -3.991 1.00 0.00 C ATOM 250 NZ LYS A 15 -3.829 -5.782 -4.902 1.00 0.00 N ATOM 0 H LYS A 15 -4.739 -4.485 1.976 1.00 0.00 H new ATOM 0 HA LYS A 15 -2.861 -6.290 0.750 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -5.373 -6.196 0.339 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -5.139 -4.660 -0.473 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -3.199 -6.324 -1.670 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -4.568 -7.397 -1.453 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -6.050 -5.607 -2.520 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -4.603 -4.679 -2.862 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -4.326 -7.490 -3.734 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -5.700 -6.710 -4.492 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -3.671 -6.342 -5.764 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -4.252 -4.866 -5.156 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -2.920 -5.623 -4.422 1.00 0.00 H new ATOM 264 N GLU A 16 -2.923 -3.107 -0.163 1.00 0.00 N ATOM 265 CA GLU A 16 -2.140 -2.070 -0.825 1.00 0.00 C ATOM 266 C GLU A 16 -0.824 -1.840 -0.089 1.00 0.00 C ATOM 267 O GLU A 16 0.246 -1.859 -0.696 1.00 0.00 O ATOM 268 CB GLU A 16 -2.936 -0.764 -0.873 1.00 0.00 C ATOM 269 CG GLU A 16 -4.106 -0.913 -1.848 1.00 0.00 C ATOM 270 CD GLU A 16 -3.599 -0.845 -3.285 1.00 0.00 C ATOM 271 OE1 GLU A 16 -2.887 0.096 -3.598 1.00 0.00 O ATOM 272 OE2 GLU A 16 -3.931 -1.734 -4.052 1.00 0.00 O ATOM 0 H GLU A 16 -3.800 -2.784 0.244 1.00 0.00 H new ATOM 0 HA GLU A 16 -1.922 -2.399 -1.841 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -3.307 -0.516 0.121 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -2.290 0.056 -1.186 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -4.614 -1.862 -1.677 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -4.838 -0.124 -1.674 1.00 0.00 H new ATOM 279 N PHE A 17 -0.910 -1.629 1.222 1.00 0.00 N ATOM 280 CA PHE A 17 0.285 -1.400 2.027 1.00 0.00 C ATOM 281 C PHE A 17 1.330 -2.466 1.720 1.00 0.00 C ATOM 282 O PHE A 17 2.525 -2.178 1.655 1.00 0.00 O ATOM 283 CB PHE A 17 -0.074 -1.431 3.521 1.00 0.00 C ATOM 284 CG PHE A 17 0.746 -0.407 4.272 1.00 0.00 C ATOM 285 CD1 PHE A 17 0.423 0.952 4.177 1.00 0.00 C ATOM 286 CD2 PHE A 17 1.823 -0.816 5.067 1.00 0.00 C ATOM 287 CE1 PHE A 17 1.176 1.902 4.875 1.00 0.00 C ATOM 288 CE2 PHE A 17 2.576 0.134 5.766 1.00 0.00 C ATOM 289 CZ PHE A 17 2.253 1.493 5.670 1.00 0.00 C ATOM 0 H PHE A 17 -1.786 -1.612 1.745 1.00 0.00 H new ATOM 0 HA PHE A 17 0.695 -0.420 1.782 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -1.136 -1.225 3.652 1.00 0.00 H new ATOM 0 HB3 PHE A 17 0.111 -2.426 3.927 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -0.409 1.267 3.564 1.00 0.00 H new ATOM 0 HD2 PHE A 17 2.073 -1.864 5.141 1.00 0.00 H new ATOM 0 HE1 PHE A 17 0.927 2.950 4.801 1.00 0.00 H new ATOM 0 HE2 PHE A 17 3.407 -0.181 6.380 1.00 0.00 H new ATOM 0 HZ PHE A 17 2.835 2.226 6.209 1.00 0.00 H new ATOM 299 N LYS A 18 0.870 -3.699 1.522 1.00 0.00 N ATOM 300 CA LYS A 18 1.777 -4.795 1.209 1.00 0.00 C ATOM 301 C LYS A 18 2.556 -4.478 -0.063 1.00 0.00 C ATOM 302 O LYS A 18 3.759 -4.726 -0.146 1.00 0.00 O ATOM 303 CB LYS A 18 0.991 -6.095 1.027 1.00 0.00 C ATOM 304 CG LYS A 18 1.882 -7.285 1.397 1.00 0.00 C ATOM 305 CD LYS A 18 1.376 -8.537 0.690 1.00 0.00 C ATOM 306 CE LYS A 18 2.124 -9.763 1.215 1.00 0.00 C ATOM 307 NZ LYS A 18 3.577 -9.629 0.905 1.00 0.00 N ATOM 0 H LYS A 18 -0.115 -3.961 1.572 1.00 0.00 H new ATOM 0 HA LYS A 18 2.477 -4.919 2.035 1.00 0.00 H new ATOM 0 HB2 LYS A 18 0.100 -6.085 1.655 1.00 0.00 H new ATOM 0 HB3 LYS A 18 0.653 -6.187 -0.005 1.00 0.00 H new ATOM 0 HG2 LYS A 18 2.914 -7.084 1.109 1.00 0.00 H new ATOM 0 HG3 LYS A 18 1.876 -7.436 2.476 1.00 0.00 H new ATOM 0 HD2 LYS A 18 0.305 -8.653 0.857 1.00 0.00 H new ATOM 0 HD3 LYS A 18 1.522 -8.443 -0.386 1.00 0.00 H new ATOM 0 HE2 LYS A 18 1.978 -9.858 2.291 1.00 0.00 H new ATOM 0 HE3 LYS A 18 1.726 -10.669 0.758 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 4.047 -10.547 1.041 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 3.695 -9.323 -0.082 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 4.004 -8.924 1.539 1.00 0.00 H new ATOM 321 N ARG A 19 1.860 -3.923 -1.051 1.00 0.00 N ATOM 322 CA ARG A 19 2.497 -3.569 -2.315 1.00 0.00 C ATOM 323 C ARG A 19 3.522 -2.457 -2.100 1.00 0.00 C ATOM 324 O ARG A 19 4.626 -2.508 -2.639 1.00 0.00 O ATOM 325 CB ARG A 19 1.432 -3.116 -3.330 1.00 0.00 C ATOM 326 CG ARG A 19 1.216 -4.206 -4.389 1.00 0.00 C ATOM 327 CD ARG A 19 0.593 -5.450 -3.739 1.00 0.00 C ATOM 328 NE ARG A 19 1.246 -6.669 -4.220 1.00 0.00 N ATOM 329 CZ ARG A 19 1.550 -6.851 -5.504 1.00 0.00 C ATOM 330 NH1 ARG A 19 1.205 -5.965 -6.398 1.00 0.00 N ATOM 331 NH2 ARG A 19 2.179 -7.934 -5.874 1.00 0.00 N ATOM 0 H ARG A 19 0.864 -3.710 -1.002 1.00 0.00 H new ATOM 0 HA ARG A 19 3.012 -4.446 -2.706 1.00 0.00 H new ATOM 0 HB2 ARG A 19 0.494 -2.907 -2.816 1.00 0.00 H new ATOM 0 HB3 ARG A 19 1.746 -2.189 -3.810 1.00 0.00 H new ATOM 0 HG2 ARG A 19 0.565 -3.833 -5.180 1.00 0.00 H new ATOM 0 HG3 ARG A 19 2.166 -4.466 -4.855 1.00 0.00 H new ATOM 0 HD2 ARG A 19 0.687 -5.385 -2.655 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -0.473 -5.489 -3.965 1.00 0.00 H new ATOM 0 HE ARG A 19 1.476 -7.403 -3.550 1.00 0.00 H new ATOM 0 HH11 ARG A 19 0.699 -5.126 -6.115 1.00 0.00 H new ATOM 0 HH12 ARG A 19 1.442 -6.112 -7.379 1.00 0.00 H new ATOM 0 HH21 ARG A 19 2.436 -8.637 -5.181 1.00 0.00 H new ATOM 0 HH22 ARG A 19 2.414 -8.077 -6.856 1.00 0.00 H new ATOM 345 N ILE A 20 3.151 -1.454 -1.306 1.00 0.00 N ATOM 346 CA ILE A 20 4.055 -0.346 -1.030 1.00 0.00 C ATOM 347 C ILE A 20 5.381 -0.875 -0.491 1.00 0.00 C ATOM 348 O ILE A 20 6.446 -0.342 -0.804 1.00 0.00 O ATOM 349 CB ILE A 20 3.411 0.606 -0.011 1.00 0.00 C ATOM 350 CG1 ILE A 20 2.464 1.575 -0.729 1.00 0.00 C ATOM 351 CG2 ILE A 20 4.496 1.412 0.711 1.00 0.00 C ATOM 352 CD1 ILE A 20 1.243 0.821 -1.256 1.00 0.00 C ATOM 0 H ILE A 20 2.242 -1.388 -0.849 1.00 0.00 H new ATOM 0 HA ILE A 20 4.246 0.199 -1.954 1.00 0.00 H new ATOM 0 HB ILE A 20 2.851 0.015 0.714 1.00 0.00 H new ATOM 0 HG12 ILE A 20 2.148 2.362 -0.044 1.00 0.00 H new ATOM 0 HG13 ILE A 20 2.985 2.061 -1.554 1.00 0.00 H new ATOM 0 HG21 ILE A 20 4.031 2.084 1.432 1.00 0.00 H new ATOM 0 HG22 ILE A 20 5.169 0.731 1.232 1.00 0.00 H new ATOM 0 HG23 ILE A 20 5.061 1.995 -0.016 1.00 0.00 H new ATOM 0 HD11 ILE A 20 0.577 1.518 -1.764 1.00 0.00 H new ATOM 0 HD12 ILE A 20 1.565 0.051 -1.957 1.00 0.00 H new ATOM 0 HD13 ILE A 20 0.715 0.356 -0.423 1.00 0.00 H new ATOM 364 N VAL A 21 5.310 -1.932 0.315 1.00 0.00 N ATOM 365 CA VAL A 21 6.516 -2.525 0.882 1.00 0.00 C ATOM 366 C VAL A 21 7.396 -3.088 -0.230 1.00 0.00 C ATOM 367 O VAL A 21 8.618 -2.948 -0.201 1.00 0.00 O ATOM 368 CB VAL A 21 6.145 -3.639 1.862 1.00 0.00 C ATOM 369 CG1 VAL A 21 7.419 -4.325 2.363 1.00 0.00 C ATOM 370 CG2 VAL A 21 5.392 -3.038 3.052 1.00 0.00 C ATOM 0 H VAL A 21 4.440 -2.390 0.587 1.00 0.00 H new ATOM 0 HA VAL A 21 7.068 -1.751 1.416 1.00 0.00 H new ATOM 0 HB VAL A 21 5.512 -4.370 1.359 1.00 0.00 H new ATOM 0 HG11 VAL A 21 7.154 -5.119 3.061 1.00 0.00 H new ATOM 0 HG12 VAL A 21 7.959 -4.751 1.518 1.00 0.00 H new ATOM 0 HG13 VAL A 21 8.052 -3.594 2.867 1.00 0.00 H new ATOM 0 HG21 VAL A 21 5.126 -3.830 3.752 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.028 -2.308 3.554 1.00 0.00 H new ATOM 0 HG23 VAL A 21 4.485 -2.547 2.698 1.00 0.00 H new ATOM 380 N GLN A 22 6.762 -3.720 -1.215 1.00 0.00 N ATOM 381 CA GLN A 22 7.495 -4.291 -2.339 1.00 0.00 C ATOM 382 C GLN A 22 8.101 -3.179 -3.188 1.00 0.00 C ATOM 383 O GLN A 22 9.294 -3.190 -3.486 1.00 0.00 O ATOM 384 CB GLN A 22 6.559 -5.141 -3.198 1.00 0.00 C ATOM 385 CG GLN A 22 6.028 -6.314 -2.373 1.00 0.00 C ATOM 386 CD GLN A 22 5.355 -7.334 -3.287 1.00 0.00 C ATOM 387 OE1 GLN A 22 6.010 -7.932 -4.139 1.00 0.00 O ATOM 388 NE2 GLN A 22 4.077 -7.567 -3.158 1.00 0.00 N ATOM 0 H GLN A 22 5.751 -3.848 -1.257 1.00 0.00 H new ATOM 0 HA GLN A 22 8.295 -4.921 -1.951 1.00 0.00 H new ATOM 0 HB2 GLN A 22 5.730 -4.533 -3.560 1.00 0.00 H new ATOM 0 HB3 GLN A 22 7.090 -5.511 -4.075 1.00 0.00 H new ATOM 0 HG2 GLN A 22 6.846 -6.786 -1.828 1.00 0.00 H new ATOM 0 HG3 GLN A 22 5.316 -5.954 -1.630 1.00 0.00 H new ATOM 0 HE21 GLN A 22 3.537 -7.069 -2.450 1.00 0.00 H new ATOM 0 HE22 GLN A 22 3.619 -8.247 -3.765 1.00 0.00 H new ATOM 397 N ARG A 23 7.266 -2.216 -3.566 1.00 0.00 N ATOM 398 CA ARG A 23 7.723 -1.092 -4.373 1.00 0.00 C ATOM 399 C ARG A 23 8.767 -0.287 -3.607 1.00 0.00 C ATOM 400 O ARG A 23 9.700 0.260 -4.195 1.00 0.00 O ATOM 401 CB ARG A 23 6.543 -0.189 -4.737 1.00 0.00 C ATOM 402 CG ARG A 23 5.469 -1.012 -5.456 1.00 0.00 C ATOM 403 CD ARG A 23 6.009 -1.522 -6.800 1.00 0.00 C ATOM 404 NE ARG A 23 4.986 -1.417 -7.841 1.00 0.00 N ATOM 405 CZ ARG A 23 3.715 -1.749 -7.620 1.00 0.00 C ATOM 406 NH1 ARG A 23 3.354 -2.255 -6.473 1.00 0.00 N ATOM 407 NH2 ARG A 23 2.830 -1.589 -8.566 1.00 0.00 N ATOM 0 H ARG A 23 6.275 -2.192 -3.328 1.00 0.00 H new ATOM 0 HA ARG A 23 8.171 -1.480 -5.288 1.00 0.00 H new ATOM 0 HB2 ARG A 23 6.127 0.263 -3.837 1.00 0.00 H new ATOM 0 HB3 ARG A 23 6.880 0.626 -5.377 1.00 0.00 H new ATOM 0 HG2 ARG A 23 5.167 -1.854 -4.833 1.00 0.00 H new ATOM 0 HG3 ARG A 23 4.581 -0.402 -5.620 1.00 0.00 H new ATOM 0 HD2 ARG A 23 6.888 -0.945 -7.087 1.00 0.00 H new ATOM 0 HD3 ARG A 23 6.328 -2.559 -6.700 1.00 0.00 H new ATOM 0 HE ARG A 23 5.255 -1.079 -8.765 1.00 0.00 H new ATOM 0 HH11 ARG A 23 4.047 -2.399 -5.738 1.00 0.00 H new ATOM 0 HH12 ARG A 23 2.379 -2.507 -6.311 1.00 0.00 H new ATOM 0 HH21 ARG A 23 3.113 -1.211 -9.470 1.00 0.00 H new ATOM 0 HH22 ARG A 23 1.856 -1.842 -8.401 1.00 0.00 H new ATOM 421 N ILE A 24 8.600 -0.220 -2.291 1.00 0.00 N ATOM 422 CA ILE A 24 9.529 0.520 -1.448 1.00 0.00 C ATOM 423 C ILE A 24 10.951 0.023 -1.681 1.00 0.00 C ATOM 424 O ILE A 24 11.853 0.801 -1.994 1.00 0.00 O ATOM 425 CB ILE A 24 9.136 0.321 0.026 1.00 0.00 C ATOM 426 CG1 ILE A 24 8.212 1.460 0.474 1.00 0.00 C ATOM 427 CG2 ILE A 24 10.386 0.292 0.921 1.00 0.00 C ATOM 428 CD1 ILE A 24 9.049 2.680 0.863 1.00 0.00 C ATOM 0 H ILE A 24 7.834 -0.667 -1.788 1.00 0.00 H new ATOM 0 HA ILE A 24 9.485 1.580 -1.697 1.00 0.00 H new ATOM 0 HB ILE A 24 8.616 -0.632 0.120 1.00 0.00 H new ATOM 0 HG12 ILE A 24 7.524 1.721 -0.330 1.00 0.00 H new ATOM 0 HG13 ILE A 24 7.606 1.138 1.321 1.00 0.00 H new ATOM 0 HG21 ILE A 24 10.087 0.150 1.960 1.00 0.00 H new ATOM 0 HG22 ILE A 24 11.034 -0.529 0.615 1.00 0.00 H new ATOM 0 HG23 ILE A 24 10.925 1.234 0.824 1.00 0.00 H new ATOM 0 HD11 ILE A 24 8.389 3.487 1.181 1.00 0.00 H new ATOM 0 HD12 ILE A 24 9.719 2.416 1.681 1.00 0.00 H new ATOM 0 HD13 ILE A 24 9.636 3.007 0.005 1.00 0.00 H new ATOM 440 N LYS A 25 11.136 -1.278 -1.526 1.00 0.00 N ATOM 441 CA LYS A 25 12.448 -1.881 -1.722 1.00 0.00 C ATOM 442 C LYS A 25 13.044 -1.420 -3.049 1.00 0.00 C ATOM 443 O LYS A 25 14.258 -1.257 -3.173 1.00 0.00 O ATOM 444 CB LYS A 25 12.327 -3.412 -1.703 1.00 0.00 C ATOM 445 CG LYS A 25 13.526 -4.025 -0.964 1.00 0.00 C ATOM 446 CD LYS A 25 13.285 -3.979 0.551 1.00 0.00 C ATOM 447 CE LYS A 25 12.512 -5.227 0.992 1.00 0.00 C ATOM 448 NZ LYS A 25 13.436 -6.396 1.026 1.00 0.00 N ATOM 0 H LYS A 25 10.400 -1.935 -1.267 1.00 0.00 H new ATOM 0 HA LYS A 25 13.107 -1.566 -0.913 1.00 0.00 H new ATOM 0 HB2 LYS A 25 11.399 -3.706 -1.213 1.00 0.00 H new ATOM 0 HB3 LYS A 25 12.284 -3.794 -2.723 1.00 0.00 H new ATOM 0 HG2 LYS A 25 13.675 -5.056 -1.286 1.00 0.00 H new ATOM 0 HG3 LYS A 25 14.436 -3.479 -1.213 1.00 0.00 H new ATOM 0 HD2 LYS A 25 14.237 -3.925 1.078 1.00 0.00 H new ATOM 0 HD3 LYS A 25 12.724 -3.082 0.812 1.00 0.00 H new ATOM 0 HE2 LYS A 25 12.074 -5.067 1.977 1.00 0.00 H new ATOM 0 HE3 LYS A 25 11.689 -5.420 0.304 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 13.023 -7.148 1.614 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 13.581 -6.752 0.060 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 14.350 -6.105 1.428 1.00 0.00 H new ATOM 462 N ASP A 26 12.180 -1.208 -4.037 1.00 0.00 N ATOM 463 CA ASP A 26 12.628 -0.760 -5.350 1.00 0.00 C ATOM 464 C ASP A 26 13.028 0.711 -5.301 1.00 0.00 C ATOM 465 O ASP A 26 13.993 1.125 -5.941 1.00 0.00 O ATOM 466 CB ASP A 26 11.513 -0.955 -6.378 1.00 0.00 C ATOM 467 CG ASP A 26 12.082 -0.858 -7.789 1.00 0.00 C ATOM 468 OD1 ASP A 26 12.697 -1.816 -8.226 1.00 0.00 O ATOM 469 OD2 ASP A 26 11.894 0.173 -8.413 1.00 0.00 O ATOM 0 H ASP A 26 11.172 -1.338 -3.954 1.00 0.00 H new ATOM 0 HA ASP A 26 13.495 -1.353 -5.642 1.00 0.00 H new ATOM 0 HB2 ASP A 26 11.040 -1.926 -6.234 1.00 0.00 H new ATOM 0 HB3 ASP A 26 10.740 -0.200 -6.236 1.00 0.00 H new ATOM 474 N PHE A 27 12.278 1.494 -4.533 1.00 0.00 N ATOM 475 CA PHE A 27 12.560 2.919 -4.402 1.00 0.00 C ATOM 476 C PHE A 27 14.015 3.140 -4.002 1.00 0.00 C ATOM 477 O PHE A 27 14.686 4.030 -4.525 1.00 0.00 O ATOM 478 CB PHE A 27 11.635 3.532 -3.349 1.00 0.00 C ATOM 479 CG PHE A 27 11.861 5.023 -3.273 1.00 0.00 C ATOM 480 CD1 PHE A 27 11.469 5.843 -4.337 1.00 0.00 C ATOM 481 CD2 PHE A 27 12.457 5.587 -2.137 1.00 0.00 C ATOM 482 CE1 PHE A 27 11.672 7.227 -4.267 1.00 0.00 C ATOM 483 CE2 PHE A 27 12.658 6.971 -2.067 1.00 0.00 C ATOM 484 CZ PHE A 27 12.265 7.790 -3.132 1.00 0.00 C ATOM 0 H PHE A 27 11.475 1.169 -3.995 1.00 0.00 H new ATOM 0 HA PHE A 27 12.386 3.401 -5.364 1.00 0.00 H new ATOM 0 HB2 PHE A 27 10.595 3.325 -3.601 1.00 0.00 H new ATOM 0 HB3 PHE A 27 11.824 3.077 -2.377 1.00 0.00 H new ATOM 0 HD1 PHE A 27 11.010 5.408 -5.213 1.00 0.00 H new ATOM 0 HD2 PHE A 27 12.761 4.955 -1.316 1.00 0.00 H new ATOM 0 HE1 PHE A 27 11.371 7.859 -5.089 1.00 0.00 H new ATOM 0 HE2 PHE A 27 13.116 7.407 -1.191 1.00 0.00 H new ATOM 0 HZ PHE A 27 12.420 8.857 -3.077 1.00 0.00 H new ATOM 494 N LEU A 28 14.495 2.324 -3.069 1.00 0.00 N ATOM 495 CA LEU A 28 15.871 2.439 -2.603 1.00 0.00 C ATOM 496 C LEU A 28 16.853 2.189 -3.745 1.00 0.00 C ATOM 497 O LEU A 28 17.764 2.985 -3.976 1.00 0.00 O ATOM 498 CB LEU A 28 16.127 1.430 -1.479 1.00 0.00 C ATOM 499 CG LEU A 28 15.446 1.901 -0.189 1.00 0.00 C ATOM 500 CD1 LEU A 28 13.936 1.665 -0.279 1.00 0.00 C ATOM 501 CD2 LEU A 28 16.007 1.113 0.995 1.00 0.00 C ATOM 0 H LEU A 28 13.956 1.581 -2.624 1.00 0.00 H new ATOM 0 HA LEU A 28 16.021 3.451 -2.228 1.00 0.00 H new ATOM 0 HB2 LEU A 28 15.745 0.450 -1.765 1.00 0.00 H new ATOM 0 HB3 LEU A 28 17.199 1.319 -1.315 1.00 0.00 H new ATOM 0 HG LEU A 28 15.637 2.965 -0.052 1.00 0.00 H new ATOM 0 HD11 LEU A 28 13.460 2.002 0.641 1.00 0.00 H new ATOM 0 HD12 LEU A 28 13.530 2.223 -1.123 1.00 0.00 H new ATOM 0 HD13 LEU A 28 13.742 0.602 -0.420 1.00 0.00 H new ATOM 0 HD21 LEU A 28 15.525 1.445 1.914 1.00 0.00 H new ATOM 0 HD22 LEU A 28 15.815 0.050 0.848 1.00 0.00 H new ATOM 0 HD23 LEU A 28 17.082 1.281 1.068 1.00 0.00 H new ATOM 513 N ARG A 29 16.668 1.078 -4.455 1.00 0.00 N ATOM 514 CA ARG A 29 17.552 0.739 -5.566 1.00 0.00 C ATOM 515 C ARG A 29 17.521 1.828 -6.634 1.00 0.00 C ATOM 516 O ARG A 29 18.450 1.954 -7.432 1.00 0.00 O ATOM 517 CB ARG A 29 17.136 -0.600 -6.184 1.00 0.00 C ATOM 518 CG ARG A 29 17.096 -1.686 -5.095 1.00 0.00 C ATOM 519 CD ARG A 29 17.651 -3.009 -5.641 1.00 0.00 C ATOM 520 NE ARG A 29 17.347 -3.160 -7.066 1.00 0.00 N ATOM 521 CZ ARG A 29 16.137 -2.920 -7.564 1.00 0.00 C ATOM 522 NH1 ARG A 29 15.139 -2.644 -6.770 1.00 0.00 N ATOM 523 NH2 ARG A 29 15.938 -2.994 -8.851 1.00 0.00 N ATOM 0 H ARG A 29 15.922 0.404 -4.283 1.00 0.00 H new ATOM 0 HA ARG A 29 18.568 0.657 -5.179 1.00 0.00 H new ATOM 0 HB2 ARG A 29 16.157 -0.506 -6.653 1.00 0.00 H new ATOM 0 HB3 ARG A 29 17.839 -0.883 -6.968 1.00 0.00 H new ATOM 0 HG2 ARG A 29 17.681 -1.367 -4.232 1.00 0.00 H new ATOM 0 HG3 ARG A 29 16.072 -1.828 -4.751 1.00 0.00 H new ATOM 0 HD2 ARG A 29 18.730 -3.044 -5.490 1.00 0.00 H new ATOM 0 HD3 ARG A 29 17.224 -3.843 -5.084 1.00 0.00 H new ATOM 0 HE ARG A 29 18.089 -3.460 -7.698 1.00 0.00 H new ATOM 0 HH11 ARG A 29 15.284 -2.611 -5.761 1.00 0.00 H new ATOM 0 HH12 ARG A 29 14.214 -2.461 -7.158 1.00 0.00 H new ATOM 0 HH21 ARG A 29 16.709 -3.235 -9.473 1.00 0.00 H new ATOM 0 HH22 ARG A 29 15.011 -2.810 -9.235 1.00 0.00 H new ATOM 537 N ASN A 30 16.447 2.612 -6.645 1.00 0.00 N ATOM 538 CA ASN A 30 16.310 3.686 -7.624 1.00 0.00 C ATOM 539 C ASN A 30 17.070 4.929 -7.167 1.00 0.00 C ATOM 540 O ASN A 30 17.506 5.738 -7.986 1.00 0.00 O ATOM 541 CB ASN A 30 14.832 4.034 -7.816 1.00 0.00 C ATOM 542 CG ASN A 30 14.128 2.914 -8.576 1.00 0.00 C ATOM 543 OD1 ASN A 30 14.362 1.672 -8.255 1.00 0.00 O flip ATOM 544 ND2 ASN A 30 13.343 3.180 -9.487 1.00 0.00 N flip ATOM 0 H ASN A 30 15.666 2.526 -5.994 1.00 0.00 H new ATOM 0 HA ASN A 30 16.729 3.344 -8.570 1.00 0.00 H new ATOM 0 HB2 ASN A 30 14.356 4.183 -6.847 1.00 0.00 H new ATOM 0 HB3 ASN A 30 14.739 4.972 -8.364 1.00 0.00 H new ATOM 0 HD21 ASN A 30 13.162 4.152 -9.736 1.00 0.00 H new ATOM 0 HD22 ASN A 30 12.874 2.428 -9.992 1.00 0.00 H new ATOM 551 N LEU A 31 17.222 5.075 -5.855 1.00 0.00 N ATOM 552 CA LEU A 31 17.927 6.223 -5.298 1.00 0.00 C ATOM 553 C LEU A 31 19.427 6.118 -5.566 1.00 0.00 C ATOM 554 O LEU A 31 20.060 7.088 -5.979 1.00 0.00 O ATOM 555 CB LEU A 31 17.669 6.304 -3.785 1.00 0.00 C ATOM 556 CG LEU A 31 16.576 7.339 -3.492 1.00 0.00 C ATOM 557 CD1 LEU A 31 15.250 6.888 -4.112 1.00 0.00 C ATOM 558 CD2 LEU A 31 16.406 7.480 -1.978 1.00 0.00 C ATOM 0 H LEU A 31 16.868 4.416 -5.161 1.00 0.00 H new ATOM 0 HA LEU A 31 17.555 7.128 -5.779 1.00 0.00 H new ATOM 0 HB2 LEU A 31 17.367 5.327 -3.407 1.00 0.00 H new ATOM 0 HB3 LEU A 31 18.588 6.577 -3.266 1.00 0.00 H new ATOM 0 HG LEU A 31 16.865 8.298 -3.922 1.00 0.00 H new ATOM 0 HD11 LEU A 31 14.479 7.628 -3.900 1.00 0.00 H new ATOM 0 HD12 LEU A 31 15.369 6.787 -5.191 1.00 0.00 H new ATOM 0 HD13 LEU A 31 14.958 5.928 -3.687 1.00 0.00 H new ATOM 0 HD21 LEU A 31 15.630 8.215 -1.766 1.00 0.00 H new ATOM 0 HD22 LEU A 31 16.121 6.518 -1.553 1.00 0.00 H new ATOM 0 HD23 LEU A 31 17.347 7.808 -1.535 1.00 0.00 H new ATOM 570 N VAL A 32 19.989 4.935 -5.332 1.00 0.00 N ATOM 571 CA VAL A 32 21.416 4.720 -5.555 1.00 0.00 C ATOM 572 C VAL A 32 21.645 3.966 -6.869 1.00 0.00 C ATOM 573 O VAL A 32 21.362 2.772 -6.961 1.00 0.00 O ATOM 574 CB VAL A 32 22.013 3.918 -4.393 1.00 0.00 C ATOM 575 CG1 VAL A 32 22.243 4.844 -3.196 1.00 0.00 C ATOM 576 CG2 VAL A 32 21.050 2.799 -3.984 1.00 0.00 C ATOM 0 H VAL A 32 19.484 4.117 -4.991 1.00 0.00 H new ATOM 0 HA VAL A 32 21.907 5.692 -5.614 1.00 0.00 H new ATOM 0 HB VAL A 32 22.961 3.484 -4.711 1.00 0.00 H new ATOM 0 HG11 VAL A 32 22.667 4.273 -2.370 1.00 0.00 H new ATOM 0 HG12 VAL A 32 22.932 5.640 -3.479 1.00 0.00 H new ATOM 0 HG13 VAL A 32 21.293 5.280 -2.885 1.00 0.00 H new ATOM 0 HG21 VAL A 32 21.480 2.233 -3.158 1.00 0.00 H new ATOM 0 HG22 VAL A 32 20.100 3.233 -3.671 1.00 0.00 H new ATOM 0 HG23 VAL A 32 20.884 2.134 -4.832 1.00 0.00 H new ATOM 586 N PRO A 33 22.147 4.630 -7.883 1.00 0.00 N ATOM 587 CA PRO A 33 22.408 3.994 -9.204 1.00 0.00 C ATOM 588 C PRO A 33 23.738 3.244 -9.231 1.00 0.00 C ATOM 589 O PRO A 33 23.868 2.212 -9.890 1.00 0.00 O ATOM 590 CB PRO A 33 22.430 5.185 -10.160 1.00 0.00 C ATOM 591 CG PRO A 33 22.948 6.325 -9.342 1.00 0.00 C ATOM 592 CD PRO A 33 22.523 6.055 -7.891 1.00 0.00 C ATOM 0 HA PRO A 33 21.662 3.242 -9.460 1.00 0.00 H new ATOM 0 HB2 PRO A 33 23.073 4.991 -11.019 1.00 0.00 H new ATOM 0 HB3 PRO A 33 21.434 5.398 -10.549 1.00 0.00 H new ATOM 0 HG2 PRO A 33 24.033 6.396 -9.421 1.00 0.00 H new ATOM 0 HG3 PRO A 33 22.540 7.272 -9.695 1.00 0.00 H new ATOM 0 HD2 PRO A 33 23.336 6.256 -7.194 1.00 0.00 H new ATOM 0 HD3 PRO A 33 21.687 6.689 -7.596 1.00 0.00 H new ATOM 600 N ARG A 34 24.725 3.773 -8.514 1.00 0.00 N ATOM 601 CA ARG A 34 26.042 3.147 -8.465 1.00 0.00 C ATOM 602 C ARG A 34 25.914 1.640 -8.293 1.00 0.00 C ATOM 603 O ARG A 34 26.744 0.873 -8.782 1.00 0.00 O ATOM 604 CB ARG A 34 26.856 3.730 -7.308 1.00 0.00 C ATOM 605 CG ARG A 34 26.230 3.309 -5.976 1.00 0.00 C ATOM 606 CD ARG A 34 26.819 4.156 -4.846 1.00 0.00 C ATOM 607 NE ARG A 34 26.273 5.507 -4.890 1.00 0.00 N ATOM 608 CZ ARG A 34 26.385 6.328 -3.852 1.00 0.00 C ATOM 609 NH1 ARG A 34 26.998 5.930 -2.769 1.00 0.00 N ATOM 610 NH2 ARG A 34 25.885 7.532 -3.914 1.00 0.00 N ATOM 0 H ARG A 34 24.639 4.627 -7.963 1.00 0.00 H new ATOM 0 HA ARG A 34 26.554 3.350 -9.406 1.00 0.00 H new ATOM 0 HB2 ARG A 34 27.887 3.381 -7.363 1.00 0.00 H new ATOM 0 HB3 ARG A 34 26.883 4.817 -7.381 1.00 0.00 H new ATOM 0 HG2 ARG A 34 25.148 3.436 -6.014 1.00 0.00 H new ATOM 0 HG3 ARG A 34 26.421 2.252 -5.790 1.00 0.00 H new ATOM 0 HD2 ARG A 34 26.595 3.697 -3.883 1.00 0.00 H new ATOM 0 HD3 ARG A 34 27.905 4.192 -4.937 1.00 0.00 H new ATOM 0 HE ARG A 34 25.796 5.827 -5.733 1.00 0.00 H new ATOM 0 HH11 ARG A 34 27.390 4.990 -2.721 1.00 0.00 H new ATOM 0 HH12 ARG A 34 27.085 6.560 -1.971 1.00 0.00 H new ATOM 0 HH21 ARG A 34 25.408 7.843 -4.760 1.00 0.00 H new ATOM 0 HH22 ARG A 34 25.971 8.162 -3.116 1.00 0.00 H new ATOM 624 N THR A 35 24.866 1.226 -7.598 1.00 0.00 N ATOM 625 CA THR A 35 24.620 -0.188 -7.361 1.00 0.00 C ATOM 626 C THR A 35 23.850 -0.791 -8.533 1.00 0.00 C ATOM 627 O THR A 35 23.691 -0.156 -9.575 1.00 0.00 O ATOM 628 CB THR A 35 23.821 -0.359 -6.062 1.00 0.00 C ATOM 629 OG1 THR A 35 23.037 0.805 -5.839 1.00 0.00 O ATOM 630 CG2 THR A 35 24.778 -0.562 -4.885 1.00 0.00 C ATOM 0 H THR A 35 24.171 1.850 -7.188 1.00 0.00 H new ATOM 0 HA THR A 35 25.574 -0.707 -7.267 1.00 0.00 H new ATOM 0 HB THR A 35 23.172 -1.230 -6.149 1.00 0.00 H new ATOM 0 HG1 THR A 35 22.521 1.012 -6.646 1.00 0.00 H new ATOM 0 HG21 THR A 35 24.204 -0.683 -3.966 1.00 0.00 H new ATOM 0 HG22 THR A 35 25.381 -1.454 -5.056 1.00 0.00 H new ATOM 0 HG23 THR A 35 25.431 0.306 -4.793 1.00 0.00 H new ATOM 638 N GLU A 36 23.375 -2.018 -8.355 1.00 0.00 N ATOM 639 CA GLU A 36 22.624 -2.695 -9.405 1.00 0.00 C ATOM 640 C GLU A 36 21.507 -1.798 -9.927 1.00 0.00 C ATOM 641 O GLU A 36 21.079 -0.864 -9.247 1.00 0.00 O ATOM 642 CB GLU A 36 22.028 -3.995 -8.864 1.00 0.00 C ATOM 643 CG GLU A 36 23.147 -5.009 -8.624 1.00 0.00 C ATOM 644 CD GLU A 36 22.642 -6.145 -7.739 1.00 0.00 C ATOM 645 OE1 GLU A 36 21.444 -6.369 -7.724 1.00 0.00 O ATOM 646 OE2 GLU A 36 23.463 -6.773 -7.090 1.00 0.00 O ATOM 0 H GLU A 36 23.495 -2.561 -7.500 1.00 0.00 H new ATOM 0 HA GLU A 36 23.305 -2.922 -10.225 1.00 0.00 H new ATOM 0 HB2 GLU A 36 21.492 -3.802 -7.935 1.00 0.00 H new ATOM 0 HB3 GLU A 36 21.304 -4.398 -9.572 1.00 0.00 H new ATOM 0 HG2 GLU A 36 23.498 -5.407 -9.576 1.00 0.00 H new ATOM 0 HG3 GLU A 36 23.998 -4.519 -8.150 1.00 0.00 H new ATOM 653 N SER A 37 21.038 -2.085 -11.136 1.00 0.00 N ATOM 654 CA SER A 37 19.970 -1.295 -11.738 1.00 0.00 C ATOM 655 C SER A 37 18.660 -1.501 -10.983 1.00 0.00 C ATOM 656 O SER A 37 18.593 -2.433 -10.199 1.00 0.00 O ATOM 657 CB SER A 37 19.786 -1.695 -13.202 1.00 0.00 C ATOM 658 OG SER A 37 19.129 -2.954 -13.266 1.00 0.00 O ATOM 659 OXT SER A 37 17.745 -0.724 -11.202 1.00 0.00 O ATOM 0 H SER A 37 21.377 -2.853 -11.715 1.00 0.00 H new ATOM 0 HA SER A 37 20.247 -0.242 -11.682 1.00 0.00 H new ATOM 0 HB2 SER A 37 19.201 -0.940 -13.727 1.00 0.00 H new ATOM 0 HB3 SER A 37 20.754 -1.751 -13.700 1.00 0.00 H new ATOM 0 HG SER A 37 19.008 -3.213 -14.203 1.00 0.00 H new TER 665 SER A 37