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 21 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 24 SER OG : rot 180:sc= 0 USER MOD Set 2.1: A 7 SER OG : rot 180:sc= 0.613 USER MOD Set 2.2: A 11 LYS NZ :NH3+ -112:sc= 1.57 (180deg=-0.0689) USER MOD Single : A 1 PHE N :NH3+ 160:sc= 0.2 (180deg=0.0823) USER MOD Single : A 15 LYS NZ :NH3+ 177:sc= 1.32 (180deg=1.26) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ -157:sc= 2.11 (180deg=0.651) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -13.779 -27.627 -0.815 1.00 0.00 N ATOM 2 CA PHE A 1 -13.527 -26.762 -1.942 1.00 0.00 C ATOM 3 C PHE A 1 -12.212 -26.025 -1.746 1.00 0.00 C ATOM 4 O PHE A 1 -11.354 -26.445 -0.971 1.00 0.00 O ATOM 5 CB PHE A 1 -14.709 -25.790 -2.202 1.00 0.00 C ATOM 6 CG PHE A 1 -15.945 -26.572 -2.545 1.00 0.00 C ATOM 7 CD1 PHE A 1 -16.042 -27.226 -3.785 1.00 0.00 C ATOM 8 CD2 PHE A 1 -17.023 -26.653 -1.647 1.00 0.00 C ATOM 9 CE1 PHE A 1 -17.188 -27.959 -4.119 1.00 0.00 C ATOM 10 CE2 PHE A 1 -18.172 -27.382 -1.979 1.00 0.00 C ATOM 11 CZ PHE A 1 -18.254 -28.036 -3.215 1.00 0.00 C ATOM 0 H1 PHE A 1 -14.792 -27.861 -0.776 1.00 0.00 H new ATOM 0 H2 PHE A 1 -13.225 -28.501 -0.918 1.00 0.00 H new ATOM 0 H3 PHE A 1 -13.502 -27.143 0.063 1.00 0.00 H new ATOM 0 HA PHE A 1 -13.441 -27.378 -2.837 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -14.889 -25.177 -1.319 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -14.460 -25.110 -3.017 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -15.224 -27.163 -4.488 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -16.965 -26.149 -0.693 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -17.249 -28.464 -5.072 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -18.995 -27.440 -1.282 1.00 0.00 H new ATOM 0 HZ PHE A 1 -19.139 -28.599 -3.470 1.00 0.00 H new ATOM 21 N LEU A 2 -11.999 -24.918 -2.479 1.00 0.00 N ATOM 22 CA LEU A 2 -10.780 -24.138 -2.462 1.00 0.00 C ATOM 23 C LEU A 2 -11.240 -22.696 -2.611 1.00 0.00 C ATOM 24 O LEU A 2 -12.275 -22.500 -3.252 1.00 0.00 O ATOM 25 CB LEU A 2 -9.824 -24.473 -3.646 1.00 0.00 C ATOM 26 CG LEU A 2 -9.266 -25.916 -3.669 1.00 0.00 C ATOM 27 CD1 LEU A 2 -10.122 -26.864 -4.528 1.00 0.00 C ATOM 28 CD2 LEU A 2 -7.822 -25.930 -4.192 1.00 0.00 C ATOM 0 H LEU A 2 -12.702 -24.542 -3.115 1.00 0.00 H new ATOM 0 HA LEU A 2 -10.222 -24.342 -1.548 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -10.356 -24.294 -4.580 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -8.984 -23.779 -3.619 1.00 0.00 H new ATOM 0 HG LEU A 2 -9.293 -26.274 -2.640 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -9.687 -27.863 -4.511 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -11.135 -26.902 -4.128 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -10.151 -26.499 -5.555 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -7.448 -26.954 -4.200 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -7.798 -25.527 -5.204 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -7.194 -25.320 -3.543 1.00 0.00 H new ATOM 40 N PRO A 3 -10.609 -21.665 -2.042 1.00 0.00 N ATOM 41 CA PRO A 3 -11.078 -20.285 -2.168 1.00 0.00 C ATOM 42 C PRO A 3 -11.197 -19.786 -3.607 1.00 0.00 C ATOM 43 O PRO A 3 -10.198 -19.658 -4.318 1.00 0.00 O ATOM 44 CB PRO A 3 -10.072 -19.474 -1.331 1.00 0.00 C ATOM 45 CG PRO A 3 -8.805 -20.337 -1.310 1.00 0.00 C ATOM 46 CD PRO A 3 -9.361 -21.759 -1.282 1.00 0.00 C ATOM 0 HA PRO A 3 -12.103 -20.182 -1.811 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -9.880 -18.498 -1.777 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -10.447 -19.295 -0.323 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -8.183 -20.164 -2.188 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -8.188 -20.127 -0.436 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -8.669 -22.468 -1.737 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -9.539 -22.098 -0.262 1.00 0.00 H new ATOM 54 N ILE A 4 -12.426 -19.426 -4.030 1.00 0.00 N ATOM 55 CA ILE A 4 -12.733 -18.985 -5.382 1.00 0.00 C ATOM 56 C ILE A 4 -12.083 -17.653 -5.705 1.00 0.00 C ATOM 57 O ILE A 4 -11.457 -17.483 -6.749 1.00 0.00 O ATOM 58 CB ILE A 4 -14.247 -18.920 -5.605 1.00 0.00 C ATOM 59 CG1 ILE A 4 -14.891 -20.303 -5.320 1.00 0.00 C ATOM 60 CG2 ILE A 4 -14.553 -18.456 -7.050 1.00 0.00 C ATOM 61 CD1 ILE A 4 -16.425 -20.285 -5.353 1.00 0.00 C ATOM 0 H ILE A 4 -13.242 -19.438 -3.418 1.00 0.00 H new ATOM 0 HA ILE A 4 -12.315 -19.724 -6.065 1.00 0.00 H new ATOM 0 HB ILE A 4 -14.677 -18.195 -4.914 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -14.529 -21.022 -6.055 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -14.561 -20.653 -4.342 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -15.632 -18.413 -7.198 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -14.125 -17.467 -7.213 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -14.118 -19.161 -7.758 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -16.805 -21.285 -5.145 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -16.797 -19.592 -4.599 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -16.764 -19.965 -6.338 1.00 0.00 H new ATOM 73 N LEU A 5 -12.167 -16.684 -4.769 1.00 0.00 N ATOM 74 CA LEU A 5 -11.635 -15.344 -4.923 1.00 0.00 C ATOM 75 C LEU A 5 -10.127 -15.332 -5.110 1.00 0.00 C ATOM 76 O LEU A 5 -9.610 -14.674 -6.005 1.00 0.00 O ATOM 77 CB LEU A 5 -11.999 -14.442 -3.710 1.00 0.00 C ATOM 78 CG LEU A 5 -13.505 -14.141 -3.484 1.00 0.00 C ATOM 79 CD1 LEU A 5 -14.197 -13.603 -4.746 1.00 0.00 C ATOM 80 CD2 LEU A 5 -14.307 -15.309 -2.880 1.00 0.00 C ATOM 0 H LEU A 5 -12.621 -16.832 -3.868 1.00 0.00 H new ATOM 0 HA LEU A 5 -12.098 -14.946 -5.826 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -11.608 -14.913 -2.808 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -11.477 -13.492 -3.825 1.00 0.00 H new ATOM 0 HG LEU A 5 -13.504 -13.353 -2.731 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -15.248 -13.410 -4.530 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -13.715 -12.677 -5.059 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -14.120 -14.340 -5.545 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -15.348 -15.010 -2.757 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -14.253 -16.170 -3.546 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -13.888 -15.574 -1.909 1.00 0.00 H new ATOM 92 N ALA A 6 -9.384 -16.122 -4.307 1.00 0.00 N ATOM 93 CA ALA A 6 -7.952 -16.294 -4.453 1.00 0.00 C ATOM 94 C ALA A 6 -7.568 -16.945 -5.778 1.00 0.00 C ATOM 95 O ALA A 6 -6.653 -16.504 -6.470 1.00 0.00 O ATOM 96 CB ALA A 6 -7.417 -17.139 -3.281 1.00 0.00 C ATOM 0 H ALA A 6 -9.781 -16.658 -3.535 1.00 0.00 H new ATOM 0 HA ALA A 6 -7.501 -15.302 -4.445 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -6.340 -17.270 -3.389 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -7.629 -16.631 -2.340 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -7.903 -18.115 -3.284 1.00 0.00 H new ATOM 102 N SER A 7 -8.311 -17.994 -6.194 1.00 0.00 N ATOM 103 CA SER A 7 -8.112 -18.664 -7.474 1.00 0.00 C ATOM 104 C SER A 7 -8.341 -17.752 -8.673 1.00 0.00 C ATOM 105 O SER A 7 -7.562 -17.767 -9.627 1.00 0.00 O ATOM 106 CB SER A 7 -9.031 -19.914 -7.604 1.00 0.00 C ATOM 107 OG SER A 7 -8.714 -20.736 -8.739 1.00 0.00 O ATOM 0 H SER A 7 -9.068 -18.393 -5.639 1.00 0.00 H new ATOM 0 HA SER A 7 -7.065 -18.968 -7.483 1.00 0.00 H new ATOM 0 HB2 SER A 7 -8.950 -20.512 -6.697 1.00 0.00 H new ATOM 0 HB3 SER A 7 -10.068 -19.588 -7.679 1.00 0.00 H new ATOM 0 HG SER A 7 -9.322 -21.504 -8.767 1.00 0.00 H new ATOM 113 N LEU A 8 -9.406 -16.928 -8.655 1.00 0.00 N ATOM 114 CA LEU A 8 -9.672 -15.923 -9.670 1.00 0.00 C ATOM 115 C LEU A 8 -8.650 -14.791 -9.683 1.00 0.00 C ATOM 116 O LEU A 8 -8.091 -14.448 -10.726 1.00 0.00 O ATOM 117 CB LEU A 8 -11.090 -15.342 -9.441 1.00 0.00 C ATOM 118 CG LEU A 8 -11.563 -14.290 -10.468 1.00 0.00 C ATOM 119 CD1 LEU A 8 -11.592 -14.838 -11.904 1.00 0.00 C ATOM 120 CD2 LEU A 8 -12.953 -13.765 -10.080 1.00 0.00 C ATOM 0 H LEU A 8 -10.110 -16.952 -7.917 1.00 0.00 H new ATOM 0 HA LEU A 8 -9.600 -16.415 -10.640 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -11.803 -16.166 -9.440 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -11.121 -14.892 -8.449 1.00 0.00 H new ATOM 0 HG LEU A 8 -10.839 -13.475 -10.449 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -11.932 -14.057 -12.585 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -10.591 -15.159 -12.191 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -12.274 -15.687 -11.956 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -13.279 -13.024 -10.810 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -13.662 -14.592 -10.062 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -12.906 -13.306 -9.093 1.00 0.00 H new ATOM 132 N ALA A 9 -8.330 -14.226 -8.500 1.00 0.00 N ATOM 133 CA ALA A 9 -7.397 -13.130 -8.334 1.00 0.00 C ATOM 134 C ALA A 9 -5.988 -13.470 -8.780 1.00 0.00 C ATOM 135 O ALA A 9 -5.334 -12.678 -9.447 1.00 0.00 O ATOM 136 CB ALA A 9 -7.377 -12.664 -6.867 1.00 0.00 C ATOM 0 H ALA A 9 -8.734 -14.541 -7.618 1.00 0.00 H new ATOM 0 HA ALA A 9 -7.751 -12.326 -8.980 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -6.672 -11.840 -6.757 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -8.373 -12.330 -6.578 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -7.072 -13.491 -6.227 1.00 0.00 H new ATOM 142 N ALA A 10 -5.502 -14.690 -8.483 1.00 0.00 N ATOM 143 CA ALA A 10 -4.181 -15.132 -8.877 1.00 0.00 C ATOM 144 C ALA A 10 -4.023 -15.366 -10.379 1.00 0.00 C ATOM 145 O ALA A 10 -2.909 -15.432 -10.887 1.00 0.00 O ATOM 146 CB ALA A 10 -3.837 -16.426 -8.115 1.00 0.00 C ATOM 0 H ALA A 10 -6.029 -15.389 -7.960 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.494 -14.325 -8.624 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -2.843 -16.766 -8.406 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -3.855 -16.232 -7.042 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -4.569 -17.196 -8.357 1.00 0.00 H new ATOM 152 N LYS A 11 -5.133 -15.476 -11.135 1.00 0.00 N ATOM 153 CA LYS A 11 -5.087 -15.523 -12.587 1.00 0.00 C ATOM 154 C LYS A 11 -5.222 -14.129 -13.184 1.00 0.00 C ATOM 155 O LYS A 11 -4.380 -13.670 -13.951 1.00 0.00 O ATOM 156 CB LYS A 11 -6.232 -16.416 -13.126 1.00 0.00 C ATOM 157 CG LYS A 11 -6.079 -17.887 -12.706 1.00 0.00 C ATOM 158 CD LYS A 11 -7.371 -18.691 -12.941 1.00 0.00 C ATOM 159 CE LYS A 11 -7.348 -20.119 -12.383 1.00 0.00 C ATOM 160 NZ LYS A 11 -7.019 -20.075 -10.946 1.00 0.00 N ATOM 0 H LYS A 11 -6.075 -15.534 -10.748 1.00 0.00 H new ATOM 0 HA LYS A 11 -4.123 -15.940 -12.877 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -7.187 -16.035 -12.763 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -6.256 -16.353 -14.214 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.262 -18.341 -13.267 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -5.808 -17.937 -11.651 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -8.205 -18.153 -12.490 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -7.564 -18.737 -14.013 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -8.317 -20.596 -12.532 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -6.612 -20.719 -12.918 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -6.080 -20.495 -10.792 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -7.014 -19.087 -10.621 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -7.731 -20.612 -10.410 1.00 0.00 H new ATOM 174 N PHE A 12 -6.295 -13.395 -12.825 1.00 0.00 N ATOM 175 CA PHE A 12 -6.585 -12.083 -13.378 1.00 0.00 C ATOM 176 C PHE A 12 -5.569 -11.014 -12.969 1.00 0.00 C ATOM 177 O PHE A 12 -5.091 -10.203 -13.772 1.00 0.00 O ATOM 178 CB PHE A 12 -8.020 -11.675 -12.940 1.00 0.00 C ATOM 179 CG PHE A 12 -8.493 -10.427 -13.636 1.00 0.00 C ATOM 180 CD1 PHE A 12 -8.605 -9.214 -12.935 1.00 0.00 C ATOM 181 CD2 PHE A 12 -8.819 -10.457 -15.002 1.00 0.00 C ATOM 182 CE1 PHE A 12 -9.034 -8.051 -13.587 1.00 0.00 C ATOM 183 CE2 PHE A 12 -9.250 -9.296 -15.658 1.00 0.00 C ATOM 184 CZ PHE A 12 -9.356 -8.093 -14.950 1.00 0.00 C ATOM 0 H PHE A 12 -6.980 -13.710 -12.138 1.00 0.00 H new ATOM 0 HA PHE A 12 -6.516 -12.151 -14.464 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -8.709 -12.492 -13.154 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -8.038 -11.517 -11.862 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -8.358 -9.178 -11.884 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -8.737 -11.383 -15.552 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -9.116 -7.123 -13.040 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -9.500 -9.329 -16.708 1.00 0.00 H new ATOM 0 HZ PHE A 12 -9.686 -7.197 -15.455 1.00 0.00 H new ATOM 194 N GLY A 13 -5.191 -11.000 -11.680 1.00 0.00 N ATOM 195 CA GLY A 13 -4.392 -9.938 -11.104 1.00 0.00 C ATOM 196 C GLY A 13 -3.400 -10.358 -10.054 1.00 0.00 C ATOM 197 O GLY A 13 -3.406 -9.707 -9.013 1.00 0.00 O ATOM 0 H GLY A 13 -5.439 -11.734 -11.017 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -3.851 -9.439 -11.908 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -5.064 -9.200 -10.667 1.00 0.00 H new ATOM 201 N PRO A 14 -2.484 -11.331 -10.213 1.00 0.00 N ATOM 202 CA PRO A 14 -1.436 -11.624 -9.222 1.00 0.00 C ATOM 203 C PRO A 14 -0.538 -10.421 -8.992 1.00 0.00 C ATOM 204 O PRO A 14 0.072 -10.280 -7.937 1.00 0.00 O ATOM 205 CB PRO A 14 -0.683 -12.822 -9.821 1.00 0.00 C ATOM 206 CG PRO A 14 -0.876 -12.678 -11.335 1.00 0.00 C ATOM 207 CD PRO A 14 -2.289 -12.102 -11.447 1.00 0.00 C ATOM 0 HA PRO A 14 -1.836 -11.853 -8.234 1.00 0.00 H new ATOM 0 HB2 PRO A 14 0.373 -12.802 -9.552 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -1.087 -13.767 -9.457 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -0.133 -12.013 -11.775 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -0.789 -13.637 -11.846 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -2.388 -11.468 -12.328 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -3.032 -12.894 -11.539 1.00 0.00 H new ATOM 215 N LYS A 15 -0.526 -9.524 -9.990 1.00 0.00 N ATOM 216 CA LYS A 15 -0.071 -8.154 -10.022 1.00 0.00 C ATOM 217 C LYS A 15 -0.364 -7.372 -8.735 1.00 0.00 C ATOM 218 O LYS A 15 0.519 -6.729 -8.173 1.00 0.00 O ATOM 219 CB LYS A 15 -0.809 -7.473 -11.221 1.00 0.00 C ATOM 220 CG LYS A 15 -0.687 -8.203 -12.585 1.00 0.00 C ATOM 221 CD LYS A 15 -1.878 -7.927 -13.536 1.00 0.00 C ATOM 222 CE LYS A 15 -1.964 -8.916 -14.717 1.00 0.00 C ATOM 223 NZ LYS A 15 -3.298 -8.886 -15.372 1.00 0.00 N ATOM 0 H LYS A 15 -0.885 -9.794 -10.906 1.00 0.00 H new ATOM 0 HA LYS A 15 1.014 -8.150 -10.127 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -1.866 -7.384 -10.970 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -0.422 -6.461 -11.335 1.00 0.00 H new ATOM 0 HG2 LYS A 15 0.238 -7.895 -13.073 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -0.612 -9.276 -12.410 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -2.806 -7.972 -12.966 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -1.793 -6.913 -13.927 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -1.195 -8.673 -15.450 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -1.758 -9.925 -14.361 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -3.297 -9.527 -16.191 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -4.025 -9.192 -14.694 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -3.507 -7.918 -15.690 1.00 0.00 H new ATOM 237 N LEU A 16 -1.615 -7.432 -8.214 1.00 0.00 N ATOM 238 CA LEU A 16 -2.001 -6.753 -6.985 1.00 0.00 C ATOM 239 C LEU A 16 -1.343 -7.327 -5.739 1.00 0.00 C ATOM 240 O LEU A 16 -0.920 -6.587 -4.852 1.00 0.00 O ATOM 241 CB LEU A 16 -3.544 -6.620 -6.844 1.00 0.00 C ATOM 242 CG LEU A 16 -4.340 -7.888 -6.459 1.00 0.00 C ATOM 243 CD1 LEU A 16 -4.588 -7.980 -4.944 1.00 0.00 C ATOM 244 CD2 LEU A 16 -5.688 -7.927 -7.196 1.00 0.00 C ATOM 0 H LEU A 16 -2.374 -7.958 -8.647 1.00 0.00 H new ATOM 0 HA LEU A 16 -1.607 -5.740 -7.073 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -3.748 -5.855 -6.095 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -3.937 -6.251 -7.791 1.00 0.00 H new ATOM 0 HG LEU A 16 -3.732 -8.742 -6.757 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -5.150 -8.887 -4.722 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -3.633 -8.008 -4.420 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -5.157 -7.110 -4.615 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -6.233 -8.827 -6.911 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -6.275 -7.048 -6.928 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -5.514 -7.933 -8.272 1.00 0.00 H new ATOM 256 N PHE A 17 -1.197 -8.671 -5.654 1.00 0.00 N ATOM 257 CA PHE A 17 -0.533 -9.342 -4.549 1.00 0.00 C ATOM 258 C PHE A 17 0.933 -8.962 -4.458 1.00 0.00 C ATOM 259 O PHE A 17 1.427 -8.629 -3.383 1.00 0.00 O ATOM 260 CB PHE A 17 -0.645 -10.888 -4.636 1.00 0.00 C ATOM 261 CG PHE A 17 -2.073 -11.362 -4.552 1.00 0.00 C ATOM 262 CD1 PHE A 17 -2.557 -12.294 -5.484 1.00 0.00 C ATOM 263 CD2 PHE A 17 -2.925 -10.939 -3.515 1.00 0.00 C ATOM 264 CE1 PHE A 17 -3.871 -12.773 -5.405 1.00 0.00 C ATOM 265 CE2 PHE A 17 -4.239 -11.416 -3.431 1.00 0.00 C ATOM 266 CZ PHE A 17 -4.713 -12.331 -4.378 1.00 0.00 C ATOM 0 H PHE A 17 -1.546 -9.312 -6.366 1.00 0.00 H new ATOM 0 HA PHE A 17 -1.052 -9.005 -3.651 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -0.205 -11.230 -5.573 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -0.067 -11.338 -3.829 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -1.908 -12.646 -6.272 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -2.562 -10.240 -2.777 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -4.234 -13.482 -6.135 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -4.886 -11.078 -2.636 1.00 0.00 H new ATOM 0 HZ PHE A 17 -5.728 -12.696 -4.316 1.00 0.00 H new ATOM 276 N SER A 18 1.639 -8.922 -5.606 1.00 0.00 N ATOM 277 CA SER A 18 3.026 -8.478 -5.703 1.00 0.00 C ATOM 278 C SER A 18 3.236 -7.048 -5.242 1.00 0.00 C ATOM 279 O SER A 18 4.223 -6.726 -4.584 1.00 0.00 O ATOM 280 CB SER A 18 3.573 -8.570 -7.149 1.00 0.00 C ATOM 281 OG SER A 18 3.467 -9.908 -7.630 1.00 0.00 O ATOM 0 H SER A 18 1.245 -9.205 -6.503 1.00 0.00 H new ATOM 0 HA SER A 18 3.564 -9.157 -5.042 1.00 0.00 H new ATOM 0 HB2 SER A 18 3.016 -7.896 -7.800 1.00 0.00 H new ATOM 0 HB3 SER A 18 4.614 -8.248 -7.173 1.00 0.00 H new ATOM 0 HG SER A 18 3.814 -9.955 -8.545 1.00 0.00 H new ATOM 287 N LEU A 19 2.292 -6.137 -5.558 1.00 0.00 N ATOM 288 CA LEU A 19 2.312 -4.781 -5.039 1.00 0.00 C ATOM 289 C LEU A 19 2.171 -4.696 -3.524 1.00 0.00 C ATOM 290 O LEU A 19 2.879 -3.919 -2.880 1.00 0.00 O ATOM 291 CB LEU A 19 1.202 -3.909 -5.679 1.00 0.00 C ATOM 292 CG LEU A 19 1.413 -3.592 -7.174 1.00 0.00 C ATOM 293 CD1 LEU A 19 0.149 -2.946 -7.761 1.00 0.00 C ATOM 294 CD2 LEU A 19 2.628 -2.678 -7.408 1.00 0.00 C ATOM 0 H LEU A 19 1.505 -6.333 -6.177 1.00 0.00 H new ATOM 0 HA LEU A 19 3.298 -4.403 -5.307 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.246 -4.418 -5.561 1.00 0.00 H new ATOM 0 HB3 LEU A 19 1.133 -2.971 -5.129 1.00 0.00 H new ATOM 0 HG LEU A 19 1.611 -4.536 -7.681 1.00 0.00 H new ATOM 0 HD11 LEU A 19 0.309 -2.726 -8.817 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -0.692 -3.631 -7.656 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -0.068 -2.021 -7.227 1.00 0.00 H new ATOM 0 HD21 LEU A 19 2.736 -2.483 -8.475 1.00 0.00 H new ATOM 0 HD22 LEU A 19 2.482 -1.736 -6.880 1.00 0.00 H new ATOM 0 HD23 LEU A 19 3.528 -3.167 -7.035 1.00 0.00 H new ATOM 306 N VAL A 20 1.262 -5.476 -2.898 1.00 0.00 N ATOM 307 CA VAL A 20 1.056 -5.395 -1.458 1.00 0.00 C ATOM 308 C VAL A 20 2.047 -6.214 -0.632 1.00 0.00 C ATOM 309 O VAL A 20 2.755 -5.644 0.204 1.00 0.00 O ATOM 310 CB VAL A 20 -0.391 -5.648 -1.021 1.00 0.00 C ATOM 311 CG1 VAL A 20 -1.285 -4.581 -1.682 1.00 0.00 C ATOM 312 CG2 VAL A 20 -0.911 -7.052 -1.379 1.00 0.00 C ATOM 0 H VAL A 20 0.671 -6.158 -3.373 1.00 0.00 H new ATOM 0 HA VAL A 20 1.269 -4.350 -1.233 1.00 0.00 H new ATOM 0 HB VAL A 20 -0.421 -5.585 0.067 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -2.322 -4.740 -1.386 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -0.965 -3.589 -1.363 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -1.202 -4.657 -2.766 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -1.941 -7.156 -1.038 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -0.870 -7.190 -2.459 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -0.290 -7.805 -0.893 1.00 0.00 H new ATOM 322 N THR A 21 2.202 -7.538 -0.872 1.00 0.00 N ATOM 323 CA THR A 21 2.863 -8.458 0.066 1.00 0.00 C ATOM 324 C THR A 21 4.319 -8.691 -0.309 1.00 0.00 C ATOM 325 O THR A 21 4.832 -9.787 -0.516 1.00 0.00 O ATOM 326 CB THR A 21 2.062 -9.727 0.392 1.00 0.00 C ATOM 327 OG1 THR A 21 2.610 -10.400 1.515 1.00 0.00 O ATOM 328 CG2 THR A 21 1.944 -10.731 -0.764 1.00 0.00 C ATOM 0 H THR A 21 1.870 -7.992 -1.723 1.00 0.00 H new ATOM 0 HA THR A 21 2.883 -7.950 1.030 1.00 0.00 H new ATOM 0 HB THR A 21 1.057 -9.362 0.602 1.00 0.00 H new ATOM 0 HG1 THR A 21 2.082 -11.204 1.704 1.00 0.00 H new ATOM 0 HG21 THR A 21 1.362 -11.593 -0.439 1.00 0.00 H new ATOM 0 HG22 THR A 21 1.447 -10.256 -1.610 1.00 0.00 H new ATOM 0 HG23 THR A 21 2.939 -11.058 -1.065 1.00 0.00 H new ATOM 336 N LYS A 22 5.047 -7.565 -0.381 1.00 0.00 N ATOM 337 CA LYS A 22 6.459 -7.459 -0.694 1.00 0.00 C ATOM 338 C LYS A 22 7.352 -8.156 0.329 1.00 0.00 C ATOM 339 O LYS A 22 8.346 -8.792 -0.006 1.00 0.00 O ATOM 340 CB LYS A 22 6.826 -5.958 -0.767 1.00 0.00 C ATOM 341 CG LYS A 22 6.025 -5.197 -1.840 1.00 0.00 C ATOM 342 CD LYS A 22 6.176 -3.669 -1.739 1.00 0.00 C ATOM 343 CE LYS A 22 5.509 -3.021 -0.515 1.00 0.00 C ATOM 344 NZ LYS A 22 4.043 -3.200 -0.556 1.00 0.00 N ATOM 0 H LYS A 22 4.626 -6.652 -0.209 1.00 0.00 H new ATOM 0 HA LYS A 22 6.631 -7.959 -1.647 1.00 0.00 H new ATOM 0 HB2 LYS A 22 6.649 -5.498 0.205 1.00 0.00 H new ATOM 0 HB3 LYS A 22 7.891 -5.859 -0.978 1.00 0.00 H new ATOM 0 HG2 LYS A 22 6.351 -5.523 -2.827 1.00 0.00 H new ATOM 0 HG3 LYS A 22 4.971 -5.458 -1.750 1.00 0.00 H new ATOM 0 HD2 LYS A 22 7.238 -3.426 -1.724 1.00 0.00 H new ATOM 0 HD3 LYS A 22 5.759 -3.219 -2.640 1.00 0.00 H new ATOM 0 HE2 LYS A 22 5.908 -3.463 0.398 1.00 0.00 H new ATOM 0 HE3 LYS A 22 5.749 -1.958 -0.485 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 3.587 -2.464 0.020 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 3.711 -3.125 -1.539 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 3.797 -4.137 -0.178 1.00 0.00 H new ATOM 358 N LYS A 23 6.985 -8.063 1.621 1.00 0.00 N ATOM 359 CA LYS A 23 7.541 -8.895 2.665 1.00 0.00 C ATOM 360 C LYS A 23 6.371 -9.739 3.133 1.00 0.00 C ATOM 361 O LYS A 23 5.473 -9.244 3.810 1.00 0.00 O ATOM 362 CB LYS A 23 8.107 -8.027 3.832 1.00 0.00 C ATOM 363 CG LYS A 23 8.981 -8.733 4.902 1.00 0.00 C ATOM 364 CD LYS A 23 8.283 -9.878 5.662 1.00 0.00 C ATOM 365 CE LYS A 23 8.989 -10.412 6.915 1.00 0.00 C ATOM 366 NZ LYS A 23 8.798 -9.488 8.056 1.00 0.00 N ATOM 0 H LYS A 23 6.288 -7.398 1.956 1.00 0.00 H new ATOM 0 HA LYS A 23 8.376 -9.500 2.313 1.00 0.00 H new ATOM 0 HB2 LYS A 23 8.698 -7.223 3.395 1.00 0.00 H new ATOM 0 HB3 LYS A 23 7.264 -7.562 4.342 1.00 0.00 H new ATOM 0 HG2 LYS A 23 9.873 -9.130 4.417 1.00 0.00 H new ATOM 0 HG3 LYS A 23 9.316 -7.989 5.625 1.00 0.00 H new ATOM 0 HD2 LYS A 23 7.290 -9.536 5.952 1.00 0.00 H new ATOM 0 HD3 LYS A 23 8.145 -10.709 4.971 1.00 0.00 H new ATOM 0 HE2 LYS A 23 8.596 -11.397 7.168 1.00 0.00 H new ATOM 0 HE3 LYS A 23 10.053 -10.535 6.714 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 9.283 -9.867 8.894 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 9.194 -8.556 7.818 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 7.782 -9.391 8.258 1.00 0.00 H new ATOM 380 N SER A 24 6.357 -11.036 2.776 1.00 0.00 N ATOM 381 CA SER A 24 5.261 -11.932 3.120 1.00 0.00 C ATOM 382 C SER A 24 5.573 -12.772 4.345 1.00 0.00 C ATOM 383 O SER A 24 6.533 -12.522 5.081 1.00 0.00 O ATOM 384 CB SER A 24 4.898 -12.864 1.933 1.00 0.00 C ATOM 385 OG SER A 24 3.735 -13.646 2.214 1.00 0.00 O ATOM 0 H SER A 24 7.105 -11.481 2.244 1.00 0.00 H new ATOM 0 HA SER A 24 4.406 -11.296 3.349 1.00 0.00 H new ATOM 0 HB2 SER A 24 4.727 -12.265 1.039 1.00 0.00 H new ATOM 0 HB3 SER A 24 5.738 -13.525 1.718 1.00 0.00 H new ATOM 0 HG SER A 24 3.533 -14.220 1.446 1.00 0.00 H new TER 391 SER A 24