USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 208 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 Set 1.1: A 7 SER OG : rot 180:sc= 0.0038 USER MOD Set 1.2: A 11 LYS NZ :NH3+ -158:sc= 1.15 (180deg=-0.115) USER MOD Single : A 1 PHE N :NH3+ -130:sc= 0.665 (180deg=0.00532) USER MOD Single : A 15 LYS NZ :NH3+ 176:sc= 1.28 (180deg=1.24) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot -46:sc= 0.0666 USER MOD Single : A 22 LYS NZ :NH3+ 157:sc= 1.24 (180deg=-0.198) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -13.546 -27.612 -1.007 1.00 0.00 N ATOM 2 CA PHE A 1 -13.397 -26.681 -2.098 1.00 0.00 C ATOM 3 C PHE A 1 -12.038 -26.001 -2.031 1.00 0.00 C ATOM 4 O PHE A 1 -11.218 -26.292 -1.160 1.00 0.00 O ATOM 5 CB PHE A 1 -14.587 -25.679 -2.191 1.00 0.00 C ATOM 6 CG PHE A 1 -14.804 -24.915 -0.908 1.00 0.00 C ATOM 7 CD1 PHE A 1 -15.702 -25.393 0.063 1.00 0.00 C ATOM 8 CD2 PHE A 1 -14.126 -23.708 -0.668 1.00 0.00 C ATOM 9 CE1 PHE A 1 -15.902 -24.691 1.258 1.00 0.00 C ATOM 10 CE2 PHE A 1 -14.321 -23.004 0.527 1.00 0.00 C ATOM 11 CZ PHE A 1 -15.208 -23.498 1.491 1.00 0.00 C ATOM 0 H1 PHE A 1 -13.864 -28.531 -1.376 1.00 0.00 H new ATOM 0 H2 PHE A 1 -12.632 -27.730 -0.524 1.00 0.00 H new ATOM 0 H3 PHE A 1 -14.249 -27.247 -0.333 1.00 0.00 H new ATOM 0 HA PHE A 1 -13.430 -27.241 -3.032 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -14.402 -24.975 -3.002 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -15.497 -26.224 -2.444 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -16.243 -26.311 -0.115 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -13.447 -23.319 -1.413 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -16.591 -25.070 1.999 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -13.788 -22.082 0.705 1.00 0.00 H new ATOM 0 HZ PHE A 1 -15.357 -22.958 2.415 1.00 0.00 H new ATOM 21 N LEU A 2 -11.741 -25.102 -2.983 1.00 0.00 N ATOM 22 CA LEU A 2 -10.521 -24.321 -3.014 1.00 0.00 C ATOM 23 C LEU A 2 -10.978 -22.872 -3.029 1.00 0.00 C ATOM 24 O LEU A 2 -12.029 -22.620 -3.623 1.00 0.00 O ATOM 25 CB LEU A 2 -9.654 -24.590 -4.277 1.00 0.00 C ATOM 26 CG LEU A 2 -8.991 -25.986 -4.342 1.00 0.00 C ATOM 27 CD1 LEU A 2 -9.918 -27.072 -4.913 1.00 0.00 C ATOM 28 CD2 LEU A 2 -7.712 -25.925 -5.191 1.00 0.00 C ATOM 0 H LEU A 2 -12.365 -24.903 -3.765 1.00 0.00 H new ATOM 0 HA LEU A 2 -9.896 -24.579 -2.159 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -10.280 -24.462 -5.160 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -8.872 -23.832 -4.328 1.00 0.00 H new ATOM 0 HG LEU A 2 -8.759 -26.261 -3.313 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -9.392 -28.027 -4.931 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -10.806 -27.159 -4.287 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -10.214 -26.802 -5.927 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -7.254 -26.913 -5.230 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -7.961 -25.601 -6.201 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -7.013 -25.218 -4.745 1.00 0.00 H new ATOM 40 N PRO A 3 -10.330 -21.896 -2.390 1.00 0.00 N ATOM 41 CA PRO A 3 -10.798 -20.510 -2.380 1.00 0.00 C ATOM 42 C PRO A 3 -10.982 -19.900 -3.769 1.00 0.00 C ATOM 43 O PRO A 3 -10.019 -19.723 -4.517 1.00 0.00 O ATOM 44 CB PRO A 3 -9.757 -19.768 -1.522 1.00 0.00 C ATOM 45 CG PRO A 3 -8.496 -20.637 -1.608 1.00 0.00 C ATOM 46 CD PRO A 3 -9.058 -22.055 -1.682 1.00 0.00 C ATOM 0 HA PRO A 3 -11.804 -20.434 -1.968 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -9.573 -18.763 -1.903 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -10.096 -19.661 -0.491 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -7.898 -20.394 -2.486 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -7.854 -20.503 -0.738 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -8.384 -22.724 -2.217 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -9.205 -22.479 -0.688 1.00 0.00 H new ATOM 54 N ILE A 4 -12.230 -19.512 -4.103 1.00 0.00 N ATOM 55 CA ILE A 4 -12.614 -18.990 -5.405 1.00 0.00 C ATOM 56 C ILE A 4 -11.958 -17.652 -5.690 1.00 0.00 C ATOM 57 O ILE A 4 -11.407 -17.423 -6.765 1.00 0.00 O ATOM 58 CB ILE A 4 -14.137 -18.886 -5.525 1.00 0.00 C ATOM 59 CG1 ILE A 4 -14.791 -20.271 -5.275 1.00 0.00 C ATOM 60 CG2 ILE A 4 -14.525 -18.337 -6.919 1.00 0.00 C ATOM 61 CD1 ILE A 4 -16.323 -20.225 -5.207 1.00 0.00 C ATOM 0 H ILE A 4 -13.010 -19.560 -3.448 1.00 0.00 H new ATOM 0 HA ILE A 4 -12.258 -19.695 -6.156 1.00 0.00 H new ATOM 0 HB ILE A 4 -14.506 -18.193 -4.769 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -14.492 -20.953 -6.070 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -14.407 -20.681 -4.341 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -15.610 -18.267 -6.993 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -14.088 -17.348 -7.055 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -14.151 -19.009 -7.692 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -16.710 -21.229 -5.030 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -16.632 -19.569 -4.393 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -16.718 -19.845 -6.149 1.00 0.00 H new ATOM 73 N LEU A 5 -11.947 -16.753 -4.685 1.00 0.00 N ATOM 74 CA LEU A 5 -11.367 -15.428 -4.767 1.00 0.00 C ATOM 75 C LEU A 5 -9.876 -15.466 -5.055 1.00 0.00 C ATOM 76 O LEU A 5 -9.386 -14.746 -5.917 1.00 0.00 O ATOM 77 CB LEU A 5 -11.607 -14.618 -3.462 1.00 0.00 C ATOM 78 CG LEU A 5 -13.081 -14.283 -3.104 1.00 0.00 C ATOM 79 CD1 LEU A 5 -13.834 -13.617 -4.267 1.00 0.00 C ATOM 80 CD2 LEU A 5 -13.887 -15.466 -2.539 1.00 0.00 C ATOM 0 H LEU A 5 -12.358 -16.950 -3.773 1.00 0.00 H new ATOM 0 HA LEU A 5 -11.870 -14.935 -5.599 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -11.175 -15.176 -2.632 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -11.055 -13.681 -3.538 1.00 0.00 H new ATOM 0 HG LEU A 5 -12.996 -13.561 -2.292 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -14.859 -13.404 -3.963 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -13.335 -12.686 -4.538 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -13.842 -14.287 -5.126 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -14.904 -15.141 -2.317 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -13.915 -16.271 -3.274 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -13.414 -15.825 -1.625 1.00 0.00 H new ATOM 92 N ALA A 6 -9.122 -16.362 -4.384 1.00 0.00 N ATOM 93 CA ALA A 6 -7.712 -16.579 -4.648 1.00 0.00 C ATOM 94 C ALA A 6 -7.448 -17.118 -6.051 1.00 0.00 C ATOM 95 O ALA A 6 -6.569 -16.636 -6.761 1.00 0.00 O ATOM 96 CB ALA A 6 -7.138 -17.549 -3.599 1.00 0.00 C ATOM 0 H ALA A 6 -9.493 -16.953 -3.640 1.00 0.00 H new ATOM 0 HA ALA A 6 -7.217 -15.610 -4.583 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -6.079 -17.713 -3.796 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -7.260 -17.122 -2.603 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -7.669 -18.500 -3.654 1.00 0.00 H new ATOM 102 N SER A 7 -8.253 -18.101 -6.512 1.00 0.00 N ATOM 103 CA SER A 7 -8.169 -18.643 -7.868 1.00 0.00 C ATOM 104 C SER A 7 -8.442 -17.606 -8.946 1.00 0.00 C ATOM 105 O SER A 7 -7.752 -17.557 -9.965 1.00 0.00 O ATOM 106 CB SER A 7 -9.152 -19.834 -8.075 1.00 0.00 C ATOM 107 OG SER A 7 -9.033 -20.452 -9.368 1.00 0.00 O ATOM 0 H SER A 7 -8.980 -18.536 -5.944 1.00 0.00 H new ATOM 0 HA SER A 7 -7.139 -18.985 -7.969 1.00 0.00 H new ATOM 0 HB2 SER A 7 -8.972 -20.583 -7.304 1.00 0.00 H new ATOM 0 HB3 SER A 7 -10.174 -19.480 -7.942 1.00 0.00 H new ATOM 0 HG SER A 7 -9.672 -21.191 -9.437 1.00 0.00 H new ATOM 113 N LEU A 8 -9.462 -16.747 -8.762 1.00 0.00 N ATOM 114 CA LEU A 8 -9.746 -15.651 -9.670 1.00 0.00 C ATOM 115 C LEU A 8 -8.663 -14.578 -9.640 1.00 0.00 C ATOM 116 O LEU A 8 -8.084 -14.230 -10.670 1.00 0.00 O ATOM 117 CB LEU A 8 -11.134 -15.060 -9.302 1.00 0.00 C ATOM 118 CG LEU A 8 -11.821 -14.177 -10.370 1.00 0.00 C ATOM 119 CD1 LEU A 8 -13.322 -14.070 -10.057 1.00 0.00 C ATOM 120 CD2 LEU A 8 -11.237 -12.759 -10.490 1.00 0.00 C ATOM 0 H LEU A 8 -10.106 -16.805 -7.973 1.00 0.00 H new ATOM 0 HA LEU A 8 -9.760 -16.032 -10.691 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -11.803 -15.887 -9.063 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -11.021 -14.469 -8.393 1.00 0.00 H new ATOM 0 HG LEU A 8 -11.642 -14.670 -11.326 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -13.807 -13.448 -10.809 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -13.767 -15.065 -10.067 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -13.457 -13.621 -9.073 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -11.776 -12.208 -11.261 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -11.338 -12.242 -9.536 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -10.182 -12.821 -10.759 1.00 0.00 H new ATOM 132 N ALA A 9 -8.311 -14.081 -8.438 1.00 0.00 N ATOM 133 CA ALA A 9 -7.372 -12.997 -8.247 1.00 0.00 C ATOM 134 C ALA A 9 -5.950 -13.319 -8.665 1.00 0.00 C ATOM 135 O ALA A 9 -5.304 -12.519 -9.329 1.00 0.00 O ATOM 136 CB ALA A 9 -7.395 -12.530 -6.781 1.00 0.00 C ATOM 0 H ALA A 9 -8.690 -14.442 -7.562 1.00 0.00 H new ATOM 0 HA ALA A 9 -7.704 -12.198 -8.909 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -6.685 -11.714 -6.648 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -8.397 -12.185 -6.525 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -7.120 -13.360 -6.130 1.00 0.00 H new ATOM 142 N ALA A 10 -5.423 -14.516 -8.343 1.00 0.00 N ATOM 143 CA ALA A 10 -4.061 -14.874 -8.693 1.00 0.00 C ATOM 144 C ALA A 10 -3.897 -15.227 -10.165 1.00 0.00 C ATOM 145 O ALA A 10 -2.794 -15.241 -10.699 1.00 0.00 O ATOM 146 CB ALA A 10 -3.598 -16.059 -7.824 1.00 0.00 C ATOM 0 H ALA A 10 -5.932 -15.243 -7.840 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.443 -13.996 -8.505 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -2.575 -16.326 -8.088 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -3.639 -15.777 -6.772 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -4.252 -16.914 -7.996 1.00 0.00 H new ATOM 152 N LYS A 11 -5.010 -15.501 -10.867 1.00 0.00 N ATOM 153 CA LYS A 11 -5.001 -15.766 -12.289 1.00 0.00 C ATOM 154 C LYS A 11 -5.194 -14.496 -13.107 1.00 0.00 C ATOM 155 O LYS A 11 -4.394 -14.172 -13.980 1.00 0.00 O ATOM 156 CB LYS A 11 -6.099 -16.820 -12.553 1.00 0.00 C ATOM 157 CG LYS A 11 -6.285 -17.264 -14.009 1.00 0.00 C ATOM 158 CD LYS A 11 -6.927 -18.663 -14.177 1.00 0.00 C ATOM 159 CE LYS A 11 -8.241 -18.938 -13.418 1.00 0.00 C ATOM 160 NZ LYS A 11 -7.993 -19.338 -12.011 1.00 0.00 N ATOM 0 H LYS A 11 -5.939 -15.542 -10.448 1.00 0.00 H new ATOM 0 HA LYS A 11 -4.031 -16.151 -12.605 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.876 -17.702 -11.953 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -7.048 -16.422 -12.194 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.905 -16.530 -14.523 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -5.313 -17.262 -14.503 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -7.112 -18.823 -15.239 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -6.196 -19.409 -13.865 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -8.865 -18.045 -13.437 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -8.796 -19.726 -13.927 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -8.816 -19.860 -11.648 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -7.150 -19.946 -11.966 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -7.839 -18.489 -11.431 1.00 0.00 H new ATOM 174 N PHE A 12 -6.249 -13.703 -12.830 1.00 0.00 N ATOM 175 CA PHE A 12 -6.493 -12.458 -13.541 1.00 0.00 C ATOM 176 C PHE A 12 -5.529 -11.342 -13.129 1.00 0.00 C ATOM 177 O PHE A 12 -4.948 -10.619 -13.948 1.00 0.00 O ATOM 178 CB PHE A 12 -7.966 -12.030 -13.291 1.00 0.00 C ATOM 179 CG PHE A 12 -8.369 -10.842 -14.125 1.00 0.00 C ATOM 180 CD1 PHE A 12 -8.615 -9.597 -13.524 1.00 0.00 C ATOM 181 CD2 PHE A 12 -8.496 -10.964 -15.519 1.00 0.00 C ATOM 182 CE1 PHE A 12 -8.981 -8.490 -14.302 1.00 0.00 C ATOM 183 CE2 PHE A 12 -8.862 -9.860 -16.300 1.00 0.00 C ATOM 184 CZ PHE A 12 -9.104 -8.623 -15.690 1.00 0.00 C ATOM 0 H PHE A 12 -6.942 -13.916 -12.112 1.00 0.00 H new ATOM 0 HA PHE A 12 -6.319 -12.629 -14.603 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -8.627 -12.867 -13.513 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -8.098 -11.791 -12.236 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -8.521 -9.491 -12.453 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -8.310 -11.917 -15.992 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -9.168 -7.536 -13.831 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -8.957 -9.963 -17.371 1.00 0.00 H new ATOM 0 HZ PHE A 12 -9.386 -7.771 -16.291 1.00 0.00 H new ATOM 194 N GLY A 13 -5.309 -11.183 -11.814 1.00 0.00 N ATOM 195 CA GLY A 13 -4.685 -10.002 -11.243 1.00 0.00 C ATOM 196 C GLY A 13 -3.538 -10.232 -10.289 1.00 0.00 C ATOM 197 O GLY A 13 -3.504 -9.484 -9.315 1.00 0.00 O ATOM 0 H GLY A 13 -5.566 -11.884 -11.119 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -4.326 -9.378 -12.062 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -5.453 -9.431 -10.720 1.00 0.00 H new ATOM 201 N PRO A 14 -2.543 -11.125 -10.440 1.00 0.00 N ATOM 202 CA PRO A 14 -1.508 -11.351 -9.421 1.00 0.00 C ATOM 203 C PRO A 14 -0.589 -10.153 -9.270 1.00 0.00 C ATOM 204 O PRO A 14 0.194 -10.080 -8.325 1.00 0.00 O ATOM 205 CB PRO A 14 -0.739 -12.572 -9.949 1.00 0.00 C ATOM 206 CG PRO A 14 -0.910 -12.499 -11.469 1.00 0.00 C ATOM 207 CD PRO A 14 -2.338 -11.978 -11.615 1.00 0.00 C ATOM 0 HA PRO A 14 -1.933 -11.508 -8.430 1.00 0.00 H new ATOM 0 HB2 PRO A 14 0.313 -12.533 -9.665 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -1.144 -13.501 -9.547 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -0.184 -11.828 -11.927 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -0.784 -13.474 -11.939 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -2.462 -11.415 -12.540 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -3.058 -12.796 -11.641 1.00 0.00 H new ATOM 215 N LYS A 15 -0.723 -9.173 -10.178 1.00 0.00 N ATOM 216 CA LYS A 15 -0.105 -7.874 -10.154 1.00 0.00 C ATOM 217 C LYS A 15 -0.438 -7.102 -8.875 1.00 0.00 C ATOM 218 O LYS A 15 0.439 -6.505 -8.257 1.00 0.00 O ATOM 219 CB LYS A 15 -0.568 -7.066 -11.404 1.00 0.00 C ATOM 220 CG LYS A 15 -0.440 -7.809 -12.759 1.00 0.00 C ATOM 221 CD LYS A 15 -1.791 -8.269 -13.364 1.00 0.00 C ATOM 222 CE LYS A 15 -1.659 -9.021 -14.705 1.00 0.00 C ATOM 223 NZ LYS A 15 -2.983 -9.310 -15.319 1.00 0.00 N ATOM 0 H LYS A 15 -1.313 -9.295 -11.001 1.00 0.00 H new ATOM 0 HA LYS A 15 0.976 -8.011 -10.173 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -1.610 -6.777 -11.264 1.00 0.00 H new ATOM 0 HB3 LYS A 15 0.014 -6.146 -11.457 1.00 0.00 H new ATOM 0 HG2 LYS A 15 0.061 -7.155 -13.473 1.00 0.00 H new ATOM 0 HG3 LYS A 15 0.200 -8.681 -12.623 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -2.297 -8.915 -12.646 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -2.427 -7.396 -13.511 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -1.062 -8.426 -15.396 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -1.123 -9.956 -14.544 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -2.845 -9.755 -16.249 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -3.518 -9.955 -14.703 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -3.513 -8.423 -15.435 1.00 0.00 H new ATOM 237 N LEU A 16 -1.712 -7.140 -8.408 1.00 0.00 N ATOM 238 CA LEU A 16 -2.118 -6.499 -7.163 1.00 0.00 C ATOM 239 C LEU A 16 -1.478 -7.126 -5.930 1.00 0.00 C ATOM 240 O LEU A 16 -1.009 -6.427 -5.032 1.00 0.00 O ATOM 241 CB LEU A 16 -3.664 -6.373 -7.041 1.00 0.00 C ATOM 242 CG LEU A 16 -4.469 -7.663 -6.758 1.00 0.00 C ATOM 243 CD1 LEU A 16 -4.753 -7.859 -5.260 1.00 0.00 C ATOM 244 CD2 LEU A 16 -5.799 -7.652 -7.528 1.00 0.00 C ATOM 0 H LEU A 16 -2.472 -7.617 -8.892 1.00 0.00 H new ATOM 0 HA LEU A 16 -1.728 -5.482 -7.207 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -3.881 -5.661 -6.245 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -4.040 -5.939 -7.968 1.00 0.00 H new ATOM 0 HG LEU A 16 -3.852 -8.495 -7.097 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -5.320 -8.778 -5.114 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -3.810 -7.924 -4.716 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -5.330 -7.013 -4.885 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -6.350 -8.568 -7.315 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -6.392 -6.791 -7.218 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -5.600 -7.589 -8.598 1.00 0.00 H new ATOM 256 N PHE A 17 -1.382 -8.475 -5.887 1.00 0.00 N ATOM 257 CA PHE A 17 -0.697 -9.198 -4.831 1.00 0.00 C ATOM 258 C PHE A 17 0.782 -8.871 -4.785 1.00 0.00 C ATOM 259 O PHE A 17 1.328 -8.600 -3.720 1.00 0.00 O ATOM 260 CB PHE A 17 -0.858 -10.737 -4.964 1.00 0.00 C ATOM 261 CG PHE A 17 -2.273 -11.195 -4.726 1.00 0.00 C ATOM 262 CD1 PHE A 17 -2.837 -12.169 -5.568 1.00 0.00 C ATOM 263 CD2 PHE A 17 -3.022 -10.741 -3.624 1.00 0.00 C ATOM 264 CE1 PHE A 17 -4.121 -12.668 -5.323 1.00 0.00 C ATOM 265 CE2 PHE A 17 -4.313 -11.229 -3.385 1.00 0.00 C ATOM 266 CZ PHE A 17 -4.863 -12.194 -4.235 1.00 0.00 C ATOM 0 H PHE A 17 -1.787 -9.083 -6.599 1.00 0.00 H new ATOM 0 HA PHE A 17 -1.170 -8.870 -3.905 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -0.543 -11.047 -5.960 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -0.196 -11.231 -4.253 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -2.273 -12.536 -6.413 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -2.596 -10.008 -2.955 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -4.540 -13.420 -5.975 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -4.883 -10.860 -2.545 1.00 0.00 H new ATOM 0 HZ PHE A 17 -5.858 -12.572 -4.052 1.00 0.00 H new ATOM 276 N SER A 18 1.449 -8.814 -5.955 1.00 0.00 N ATOM 277 CA SER A 18 2.856 -8.447 -6.074 1.00 0.00 C ATOM 278 C SER A 18 3.164 -7.054 -5.543 1.00 0.00 C ATOM 279 O SER A 18 4.177 -6.831 -4.885 1.00 0.00 O ATOM 280 CB SER A 18 3.338 -8.518 -7.546 1.00 0.00 C ATOM 281 OG SER A 18 4.763 -8.501 -7.642 1.00 0.00 O ATOM 0 H SER A 18 1.010 -9.026 -6.851 1.00 0.00 H new ATOM 0 HA SER A 18 3.388 -9.175 -5.462 1.00 0.00 H new ATOM 0 HB2 SER A 18 2.954 -9.426 -8.010 1.00 0.00 H new ATOM 0 HB3 SER A 18 2.927 -7.677 -8.104 1.00 0.00 H new ATOM 0 HG SER A 18 5.028 -8.549 -8.584 1.00 0.00 H new ATOM 287 N LEU A 19 2.281 -6.067 -5.800 1.00 0.00 N ATOM 288 CA LEU A 19 2.409 -4.736 -5.234 1.00 0.00 C ATOM 289 C LEU A 19 2.308 -4.694 -3.712 1.00 0.00 C ATOM 290 O LEU A 19 3.095 -4.016 -3.048 1.00 0.00 O ATOM 291 CB LEU A 19 1.341 -3.781 -5.825 1.00 0.00 C ATOM 292 CG LEU A 19 1.537 -3.451 -7.320 1.00 0.00 C ATOM 293 CD1 LEU A 19 0.290 -2.749 -7.878 1.00 0.00 C ATOM 294 CD2 LEU A 19 2.783 -2.585 -7.568 1.00 0.00 C ATOM 0 H LEU A 19 1.468 -6.183 -6.405 1.00 0.00 H new ATOM 0 HA LEU A 19 3.414 -4.411 -5.504 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.357 -4.229 -5.691 1.00 0.00 H new ATOM 0 HB3 LEU A 19 1.348 -2.851 -5.256 1.00 0.00 H new ATOM 0 HG LEU A 19 1.688 -4.397 -7.841 1.00 0.00 H new ATOM 0 HD11 LEU A 19 0.442 -2.522 -8.933 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -0.575 -3.403 -7.768 1.00 0.00 H new ATOM 0 HD13 LEU A 19 0.117 -1.823 -7.329 1.00 0.00 H new ATOM 0 HD21 LEU A 19 2.877 -2.380 -8.634 1.00 0.00 H new ATOM 0 HD22 LEU A 19 2.687 -1.645 -7.025 1.00 0.00 H new ATOM 0 HD23 LEU A 19 3.670 -3.115 -7.221 1.00 0.00 H new ATOM 306 N VAL A 20 1.342 -5.405 -3.098 1.00 0.00 N ATOM 307 CA VAL A 20 1.182 -5.386 -1.650 1.00 0.00 C ATOM 308 C VAL A 20 2.151 -6.290 -0.882 1.00 0.00 C ATOM 309 O VAL A 20 2.779 -5.845 0.079 1.00 0.00 O ATOM 310 CB VAL A 20 -0.277 -5.581 -1.227 1.00 0.00 C ATOM 311 CG1 VAL A 20 -0.815 -6.987 -1.549 1.00 0.00 C ATOM 312 CG2 VAL A 20 -0.452 -5.245 0.268 1.00 0.00 C ATOM 0 H VAL A 20 0.669 -5.994 -3.589 1.00 0.00 H new ATOM 0 HA VAL A 20 1.472 -4.378 -1.352 1.00 0.00 H new ATOM 0 HB VAL A 20 -0.875 -4.887 -1.818 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -1.853 -7.062 -1.225 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -0.756 -7.162 -2.623 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -0.217 -7.734 -1.027 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -1.494 -5.388 0.554 1.00 0.00 H new ATOM 0 HG22 VAL A 20 0.181 -5.901 0.865 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -0.167 -4.208 0.444 1.00 0.00 H new ATOM 322 N THR A 21 2.368 -7.555 -1.310 1.00 0.00 N ATOM 323 CA THR A 21 2.765 -8.653 -0.412 1.00 0.00 C ATOM 324 C THR A 21 4.265 -8.865 -0.254 1.00 0.00 C ATOM 325 O THR A 21 4.710 -9.858 0.308 1.00 0.00 O ATOM 326 CB THR A 21 2.083 -9.971 -0.819 1.00 0.00 C ATOM 327 OG1 THR A 21 1.920 -10.851 0.284 1.00 0.00 O ATOM 328 CG2 THR A 21 2.820 -10.738 -1.933 1.00 0.00 C ATOM 0 H THR A 21 2.272 -7.838 -2.285 1.00 0.00 H new ATOM 0 HA THR A 21 2.418 -8.334 0.571 1.00 0.00 H new ATOM 0 HB THR A 21 1.112 -9.657 -1.201 1.00 0.00 H new ATOM 0 HG1 THR A 21 2.754 -10.891 0.797 1.00 0.00 H new ATOM 0 HG21 THR A 21 2.278 -11.655 -2.164 1.00 0.00 H new ATOM 0 HG22 THR A 21 2.878 -10.116 -2.826 1.00 0.00 H new ATOM 0 HG23 THR A 21 3.827 -10.987 -1.599 1.00 0.00 H new ATOM 336 N LYS A 22 5.079 -7.892 -0.704 1.00 0.00 N ATOM 337 CA LYS A 22 6.535 -7.854 -0.869 1.00 0.00 C ATOM 338 C LYS A 22 7.486 -8.600 0.084 1.00 0.00 C ATOM 339 O LYS A 22 8.632 -8.859 -0.269 1.00 0.00 O ATOM 340 CB LYS A 22 7.000 -6.379 -0.737 1.00 0.00 C ATOM 341 CG LYS A 22 6.162 -5.324 -1.474 1.00 0.00 C ATOM 342 CD LYS A 22 6.630 -3.921 -1.047 1.00 0.00 C ATOM 343 CE LYS A 22 5.706 -2.773 -1.449 1.00 0.00 C ATOM 344 NZ LYS A 22 4.351 -2.976 -0.891 1.00 0.00 N ATOM 0 H LYS A 22 4.673 -7.003 -0.996 1.00 0.00 H new ATOM 0 HA LYS A 22 6.624 -8.369 -1.826 1.00 0.00 H new ATOM 0 HB2 LYS A 22 7.017 -6.121 0.322 1.00 0.00 H new ATOM 0 HB3 LYS A 22 8.026 -6.312 -1.098 1.00 0.00 H new ATOM 0 HG2 LYS A 22 6.269 -5.444 -2.552 1.00 0.00 H new ATOM 0 HG3 LYS A 22 5.105 -5.454 -1.242 1.00 0.00 H new ATOM 0 HD2 LYS A 22 6.746 -3.909 0.037 1.00 0.00 H new ATOM 0 HD3 LYS A 22 7.616 -3.739 -1.475 1.00 0.00 H new ATOM 0 HE2 LYS A 22 6.115 -1.828 -1.092 1.00 0.00 H new ATOM 0 HE3 LYS A 22 5.652 -2.706 -2.536 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 3.862 -2.061 -0.826 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 3.812 -3.613 -1.511 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 4.425 -3.397 0.057 1.00 0.00 H new ATOM 358 N LYS A 23 7.063 -8.940 1.314 1.00 0.00 N ATOM 359 CA LYS A 23 7.886 -9.612 2.305 1.00 0.00 C ATOM 360 C LYS A 23 7.553 -11.105 2.360 1.00 0.00 C ATOM 361 O LYS A 23 8.157 -11.882 3.098 1.00 0.00 O ATOM 362 CB LYS A 23 7.659 -8.912 3.678 1.00 0.00 C ATOM 363 CG LYS A 23 8.643 -9.291 4.805 1.00 0.00 C ATOM 364 CD LYS A 23 8.041 -10.237 5.864 1.00 0.00 C ATOM 365 CE LYS A 23 9.080 -10.726 6.882 1.00 0.00 C ATOM 366 NZ LYS A 23 8.466 -11.680 7.836 1.00 0.00 N ATOM 0 H LYS A 23 6.117 -8.746 1.643 1.00 0.00 H new ATOM 0 HA LYS A 23 8.940 -9.540 2.038 1.00 0.00 H new ATOM 0 HB2 LYS A 23 7.710 -7.834 3.526 1.00 0.00 H new ATOM 0 HB3 LYS A 23 6.648 -9.138 4.015 1.00 0.00 H new ATOM 0 HG2 LYS A 23 9.520 -9.765 4.365 1.00 0.00 H new ATOM 0 HG3 LYS A 23 8.986 -8.381 5.297 1.00 0.00 H new ATOM 0 HD2 LYS A 23 7.238 -9.722 6.390 1.00 0.00 H new ATOM 0 HD3 LYS A 23 7.595 -11.097 5.365 1.00 0.00 H new ATOM 0 HE2 LYS A 23 9.909 -11.206 6.362 1.00 0.00 H new ATOM 0 HE3 LYS A 23 9.494 -9.876 7.425 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 9.184 -12.000 8.517 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 7.690 -11.211 8.345 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 8.093 -12.499 7.316 1.00 0.00 H new ATOM 380 N SER A 24 6.582 -11.549 1.543 1.00 0.00 N ATOM 381 CA SER A 24 6.170 -12.933 1.410 1.00 0.00 C ATOM 382 C SER A 24 6.341 -13.385 -0.023 1.00 0.00 C ATOM 383 O SER A 24 6.368 -12.574 -0.953 1.00 0.00 O ATOM 384 CB SER A 24 4.685 -13.126 1.810 1.00 0.00 C ATOM 385 OG SER A 24 4.326 -14.510 1.818 1.00 0.00 O ATOM 0 H SER A 24 6.051 -10.920 0.940 1.00 0.00 H new ATOM 0 HA SER A 24 6.796 -13.526 2.077 1.00 0.00 H new ATOM 0 HB2 SER A 24 4.513 -12.698 2.797 1.00 0.00 H new ATOM 0 HB3 SER A 24 4.045 -12.586 1.112 1.00 0.00 H new ATOM 0 HG SER A 24 3.385 -14.602 2.075 1.00 0.00 H new TER 391 SER A 24