USER MOD reduce.3.24.130724 H: found=0, std=0, add=298, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 297 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 NoAdj-H: A 13 LYS H : A 13 LYS N : A 11 LEU O :(H bumps) USER MOD Set 1.1: A 4 SER OG : rot 180:sc= 0.535 USER MOD Set 1.2: A 9 SER OG : rot 100:sc= 0.595 USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 7 THR OG1 : rot 41:sc= 0.758 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 MET CE :methyl 167:sc= -5.96! (180deg=-7.05!) USER MOD Single : A 23 ASN : amide:sc= -11.7! C(o=-12!,f=-12!) USER MOD Single : A 24 GLN : amide:sc= -1.51 K(o=-1.5,f=-5.4!) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=-0.34) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 -1.486 8.169 -0.854 1.00 0.00 N ATOM 2 CA PRO A 1 -2.672 7.528 -1.379 1.00 0.00 C ATOM 3 C PRO A 1 -3.911 8.199 -0.803 1.00 0.00 C ATOM 4 O PRO A 1 -3.809 9.029 0.097 1.00 0.00 O ATOM 5 CB PRO A 1 -2.571 6.076 -0.915 1.00 0.00 C ATOM 6 CG PRO A 1 -1.798 6.194 0.398 1.00 0.00 C ATOM 7 CD PRO A 1 -0.812 7.322 0.106 1.00 0.00 C ATOM 0 H2 PRO A 1 -1.741 9.052 -0.412 1.00 0.00 H new ATOM 0 H3 PRO A 1 -0.850 8.392 -1.620 1.00 0.00 H new ATOM 0 HA PRO A 1 -2.747 7.597 -2.464 1.00 0.00 H new ATOM 0 HB2 PRO A 1 -3.554 5.629 -0.767 1.00 0.00 H new ATOM 0 HB3 PRO A 1 -2.045 5.455 -1.640 1.00 0.00 H new ATOM 0 HG2 PRO A 1 -2.454 6.436 1.234 1.00 0.00 H new ATOM 0 HG3 PRO A 1 -1.287 5.265 0.652 1.00 0.00 H new ATOM 0 HD2 PRO A 1 -0.563 7.873 1.013 1.00 0.00 H new ATOM 0 HD3 PRO A 1 0.123 6.934 -0.298 1.00 0.00 H new ATOM 15 N PRO A 2 -5.085 7.839 -1.327 1.00 0.00 N ATOM 16 CA PRO A 2 -6.364 8.370 -0.907 1.00 0.00 C ATOM 17 C PRO A 2 -6.723 7.811 0.463 1.00 0.00 C ATOM 18 O PRO A 2 -7.699 7.077 0.599 1.00 0.00 O ATOM 19 CB PRO A 2 -7.353 7.895 -1.968 1.00 0.00 C ATOM 20 CG PRO A 2 -6.741 6.575 -2.436 1.00 0.00 C ATOM 21 CD PRO A 2 -5.242 6.866 -2.387 1.00 0.00 C ATOM 0 HA PRO A 2 -6.364 9.456 -0.818 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -8.352 7.754 -1.555 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -7.444 8.611 -2.785 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -7.015 5.747 -1.782 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -7.070 6.310 -3.441 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -4.671 5.961 -2.180 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -4.884 7.258 -3.339 1.00 0.00 H new ATOM 29 N LEU A 3 -5.930 8.159 1.479 1.00 0.00 N ATOM 30 CA LEU A 3 -6.166 7.691 2.830 1.00 0.00 C ATOM 31 C LEU A 3 -5.957 6.185 2.899 1.00 0.00 C ATOM 32 O LEU A 3 -6.510 5.442 2.091 1.00 0.00 O ATOM 33 CB LEU A 3 -7.585 8.060 3.254 1.00 0.00 C ATOM 34 CG LEU A 3 -7.689 9.573 3.422 1.00 0.00 C ATOM 35 CD1 LEU A 3 -7.114 9.975 4.777 1.00 0.00 C ATOM 36 CD2 LEU A 3 -6.903 10.263 2.310 1.00 0.00 C ATOM 0 H LEU A 3 -5.117 8.767 1.382 1.00 0.00 H new ATOM 0 HA LEU A 3 -5.461 8.167 3.512 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -8.300 7.716 2.507 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -7.838 7.561 4.190 1.00 0.00 H new ATOM 0 HG LEU A 3 -8.735 9.874 3.368 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -7.188 11.056 4.897 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -7.675 9.482 5.571 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -6.068 9.675 4.832 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -6.977 11.344 2.429 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -5.857 9.963 2.364 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -7.314 9.976 1.342 1.00 0.00 H new ATOM 48 N SER A 4 -5.155 5.737 3.867 1.00 0.00 N ATOM 49 CA SER A 4 -4.879 4.324 4.036 1.00 0.00 C ATOM 50 C SER A 4 -4.493 4.043 5.481 1.00 0.00 C ATOM 51 O SER A 4 -3.456 4.505 5.951 1.00 0.00 O ATOM 52 CB SER A 4 -3.759 3.908 3.087 1.00 0.00 C ATOM 53 OG SER A 4 -2.849 3.075 3.770 1.00 0.00 O ATOM 0 H SER A 4 -4.688 6.341 4.544 1.00 0.00 H new ATOM 0 HA SER A 4 -5.772 3.745 3.800 1.00 0.00 H new ATOM 0 HB2 SER A 4 -4.173 3.383 2.226 1.00 0.00 H new ATOM 0 HB3 SER A 4 -3.245 4.790 2.705 1.00 0.00 H new ATOM 0 HG SER A 4 -2.130 2.807 3.160 1.00 0.00 H new ATOM 59 N GLN A 5 -5.332 3.280 6.187 1.00 0.00 N ATOM 60 CA GLN A 5 -5.074 2.942 7.572 1.00 0.00 C ATOM 61 C GLN A 5 -5.624 1.555 7.876 1.00 0.00 C ATOM 62 O GLN A 5 -4.988 0.551 7.565 1.00 0.00 O ATOM 63 CB GLN A 5 -5.717 3.989 8.478 1.00 0.00 C ATOM 64 CG GLN A 5 -5.051 5.342 8.245 1.00 0.00 C ATOM 65 CD GLN A 5 -5.177 6.227 9.476 1.00 0.00 C ATOM 66 OE1 GLN A 5 -4.275 6.265 10.311 1.00 0.00 O ATOM 67 NE2 GLN A 5 -6.300 6.940 9.588 1.00 0.00 N ATOM 0 H GLN A 5 -6.196 2.888 5.812 1.00 0.00 H new ATOM 0 HA GLN A 5 -3.999 2.933 7.754 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -6.785 4.057 8.272 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -5.612 3.695 9.522 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -3.998 5.197 8.002 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -5.510 5.836 7.389 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -7.020 6.874 8.868 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -6.438 7.550 10.393 1.00 0.00 H new ATOM 76 N GLU A 6 -6.811 1.502 8.486 1.00 0.00 N ATOM 77 CA GLU A 6 -7.437 0.240 8.826 1.00 0.00 C ATOM 78 C GLU A 6 -8.713 0.058 8.016 1.00 0.00 C ATOM 79 O GLU A 6 -9.728 -0.389 8.544 1.00 0.00 O ATOM 80 CB GLU A 6 -7.737 0.208 10.321 1.00 0.00 C ATOM 81 CG GLU A 6 -8.804 1.249 10.648 1.00 0.00 C ATOM 82 CD GLU A 6 -9.987 0.608 11.360 1.00 0.00 C ATOM 83 OE1 GLU A 6 -9.734 -0.316 12.163 1.00 0.00 O ATOM 84 OE2 GLU A 6 -11.123 1.055 11.089 1.00 0.00 O ATOM 0 H GLU A 6 -7.352 2.325 8.751 1.00 0.00 H new ATOM 0 HA GLU A 6 -6.760 -0.580 8.586 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -8.081 -0.784 10.613 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -6.829 0.411 10.889 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -8.376 2.030 11.276 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -9.143 1.729 9.730 1.00 0.00 H new ATOM 91 N THR A 7 -8.659 0.407 6.728 1.00 0.00 N ATOM 92 CA THR A 7 -9.809 0.278 5.856 1.00 0.00 C ATOM 93 C THR A 7 -9.366 0.341 4.401 1.00 0.00 C ATOM 94 O THR A 7 -8.995 -0.675 3.818 1.00 0.00 O ATOM 95 CB THR A 7 -10.807 1.390 6.165 1.00 0.00 C ATOM 96 OG1 THR A 7 -11.761 0.920 7.092 1.00 0.00 O ATOM 97 CG2 THR A 7 -11.512 1.813 4.880 1.00 0.00 C ATOM 0 H THR A 7 -7.826 0.781 6.274 1.00 0.00 H new ATOM 0 HA THR A 7 -10.291 -0.685 6.026 1.00 0.00 H new ATOM 0 HB THR A 7 -10.279 2.245 6.588 1.00 0.00 H new ATOM 0 HG1 THR A 7 -11.313 0.383 7.778 1.00 0.00 H new ATOM 0 HG21 THR A 7 -12.225 2.607 5.101 1.00 0.00 H new ATOM 0 HG22 THR A 7 -10.775 2.176 4.163 1.00 0.00 H new ATOM 0 HG23 THR A 7 -12.040 0.959 4.457 1.00 0.00 H new ATOM 105 N PHE A 8 -9.407 1.539 3.815 1.00 0.00 N ATOM 106 CA PHE A 8 -9.010 1.727 2.434 1.00 0.00 C ATOM 107 C PHE A 8 -7.631 1.123 2.206 1.00 0.00 C ATOM 108 O PHE A 8 -7.245 0.864 1.068 1.00 0.00 O ATOM 109 CB PHE A 8 -9.009 3.217 2.104 1.00 0.00 C ATOM 110 CG PHE A 8 -8.962 4.105 3.325 1.00 0.00 C ATOM 111 CD1 PHE A 8 -8.157 3.753 4.415 1.00 0.00 C ATOM 112 CD2 PHE A 8 -9.725 5.277 3.368 1.00 0.00 C ATOM 113 CE1 PHE A 8 -8.114 4.574 5.547 1.00 0.00 C ATOM 114 CE2 PHE A 8 -9.682 6.099 4.501 1.00 0.00 C ATOM 115 CZ PHE A 8 -8.877 5.748 5.590 1.00 0.00 C ATOM 0 H PHE A 8 -9.713 2.391 4.284 1.00 0.00 H new ATOM 0 HA PHE A 8 -9.718 1.223 1.776 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -8.151 3.440 1.469 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -9.903 3.454 1.527 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -7.569 2.848 4.382 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -10.347 5.548 2.528 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -7.493 4.303 6.388 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -10.270 7.004 4.534 1.00 0.00 H new ATOM 0 HZ PHE A 8 -8.844 6.382 6.464 1.00 0.00 H new ATOM 125 N SER A 9 -6.889 0.898 3.293 1.00 0.00 N ATOM 126 CA SER A 9 -5.561 0.325 3.205 1.00 0.00 C ATOM 127 C SER A 9 -5.660 -1.176 2.970 1.00 0.00 C ATOM 128 O SER A 9 -4.740 -1.783 2.426 1.00 0.00 O ATOM 129 CB SER A 9 -4.794 0.622 4.490 1.00 0.00 C ATOM 130 OG SER A 9 -3.432 0.309 4.307 1.00 0.00 O ATOM 0 H SER A 9 -7.194 1.108 4.243 1.00 0.00 H new ATOM 0 HA SER A 9 -5.025 0.768 2.366 1.00 0.00 H new ATOM 0 HB2 SER A 9 -4.904 1.673 4.757 1.00 0.00 H new ATOM 0 HB3 SER A 9 -5.205 0.039 5.314 1.00 0.00 H new ATOM 0 HG SER A 9 -2.930 1.130 4.123 1.00 0.00 H new ATOM 136 N ASP A 10 -6.781 -1.773 3.382 1.00 0.00 N ATOM 137 CA ASP A 10 -6.993 -3.197 3.215 1.00 0.00 C ATOM 138 C ASP A 10 -7.076 -3.535 1.733 1.00 0.00 C ATOM 139 O ASP A 10 -6.811 -4.668 1.338 1.00 0.00 O ATOM 140 CB ASP A 10 -8.275 -3.606 3.936 1.00 0.00 C ATOM 141 CG ASP A 10 -8.145 -5.005 4.522 1.00 0.00 C ATOM 142 OD1 ASP A 10 -7.617 -5.100 5.651 1.00 0.00 O ATOM 143 OD2 ASP A 10 -8.576 -5.953 3.830 1.00 0.00 O ATOM 0 H ASP A 10 -7.553 -1.283 3.834 1.00 0.00 H new ATOM 0 HA ASP A 10 -6.157 -3.748 3.646 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -8.493 -2.893 4.731 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -9.114 -3.575 3.241 1.00 0.00 H new ATOM 148 N LEU A 11 -7.445 -2.548 0.913 1.00 0.00 N ATOM 149 CA LEU A 11 -7.560 -2.745 -0.518 1.00 0.00 C ATOM 150 C LEU A 11 -6.213 -2.500 -1.183 1.00 0.00 C ATOM 151 O LEU A 11 -5.338 -3.363 -1.154 1.00 0.00 O ATOM 152 CB LEU A 11 -8.619 -1.800 -1.078 1.00 0.00 C ATOM 153 CG LEU A 11 -8.931 -0.719 -0.047 1.00 0.00 C ATOM 154 CD1 LEU A 11 -8.847 -1.314 1.356 1.00 0.00 C ATOM 155 CD2 LEU A 11 -7.922 0.418 -0.179 1.00 0.00 C ATOM 0 H LEU A 11 -7.668 -1.603 1.226 1.00 0.00 H new ATOM 0 HA LEU A 11 -7.863 -3.772 -0.724 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -8.263 -1.345 -2.002 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -9.524 -2.355 -1.324 1.00 0.00 H new ATOM 0 HG LEU A 11 -9.936 -0.334 -0.219 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -9.070 -0.542 2.093 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -9.569 -2.125 1.451 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -7.842 -1.700 1.528 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -8.145 1.190 0.558 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -6.916 0.034 -0.008 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -7.983 0.844 -1.181 1.00 0.00 H new ATOM 167 N TRP A 12 -6.048 -1.320 -1.785 1.00 0.00 N ATOM 168 CA TRP A 12 -4.808 -0.973 -2.450 1.00 0.00 C ATOM 169 C TRP A 12 -3.908 -2.197 -2.543 1.00 0.00 C ATOM 170 O TRP A 12 -3.212 -2.384 -3.537 1.00 0.00 O ATOM 171 CB TRP A 12 -4.117 0.150 -1.682 1.00 0.00 C ATOM 172 CG TRP A 12 -5.041 1.113 -1.008 1.00 0.00 C ATOM 173 CD1 TRP A 12 -4.923 1.547 0.266 1.00 0.00 C ATOM 174 CD2 TRP A 12 -6.226 1.775 -1.546 1.00 0.00 C ATOM 175 NE1 TRP A 12 -5.947 2.425 0.551 1.00 0.00 N ATOM 176 CE2 TRP A 12 -6.782 2.602 -0.533 1.00 0.00 C ATOM 177 CE3 TRP A 12 -6.889 1.760 -2.786 1.00 0.00 C ATOM 178 CZ2 TRP A 12 -7.930 3.372 -0.737 1.00 0.00 C ATOM 179 CZ3 TRP A 12 -8.042 2.529 -3.002 1.00 0.00 C ATOM 180 CH2 TRP A 12 -8.564 3.334 -1.982 1.00 0.00 C ATOM 0 H TRP A 12 -6.763 -0.594 -1.821 1.00 0.00 H new ATOM 0 HA TRP A 12 -5.020 -0.628 -3.462 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -3.465 -0.292 -0.929 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -3.479 0.703 -2.371 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -4.146 1.252 0.955 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -6.072 2.887 1.452 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -6.504 1.146 -3.586 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -8.323 3.989 0.058 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -8.532 2.500 -3.964 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -9.452 3.923 -2.157 1.00 0.00 H new ATOM 191 N LYS A 13 -3.925 -3.031 -1.500 1.00 0.00 N ATOM 192 CA LYS A 13 -3.112 -4.230 -1.470 1.00 0.00 C ATOM 193 C LYS A 13 -3.326 -5.033 -2.745 1.00 0.00 C ATOM 194 O LYS A 13 -2.609 -5.998 -3.002 1.00 0.00 O ATOM 195 CB LYS A 13 -3.475 -5.059 -0.242 1.00 0.00 C ATOM 196 CG LYS A 13 -2.395 -6.110 0.000 1.00 0.00 C ATOM 197 CD LYS A 13 -3.051 -7.448 0.329 1.00 0.00 C ATOM 198 CE LYS A 13 -1.979 -8.454 0.738 1.00 0.00 C ATOM 199 NZ LYS A 13 -2.028 -8.719 2.184 1.00 0.00 N ATOM 0 HA LYS A 13 -2.058 -3.957 -1.410 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -3.571 -4.413 0.631 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -4.441 -5.542 -0.389 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -1.765 -6.209 -0.884 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -1.747 -5.799 0.820 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -3.773 -7.322 1.136 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -3.601 -7.818 -0.536 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -2.121 -9.385 0.189 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -0.995 -8.072 0.468 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -1.289 -9.406 2.436 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -1.869 -7.833 2.705 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -2.960 -9.106 2.435 1.00 0.00 H new ATOM 213 N LEU A 14 -4.317 -4.632 -3.545 1.00 0.00 N ATOM 214 CA LEU A 14 -4.621 -5.314 -4.788 1.00 0.00 C ATOM 215 C LEU A 14 -3.751 -4.760 -5.907 1.00 0.00 C ATOM 216 O LEU A 14 -3.255 -5.514 -6.742 1.00 0.00 O ATOM 217 CB LEU A 14 -6.101 -5.138 -5.115 1.00 0.00 C ATOM 218 CG LEU A 14 -6.507 -3.688 -4.868 1.00 0.00 C ATOM 219 CD1 LEU A 14 -6.441 -3.388 -3.374 1.00 0.00 C ATOM 220 CD2 LEU A 14 -5.555 -2.759 -5.616 1.00 0.00 C ATOM 0 H LEU A 14 -4.920 -3.834 -3.346 1.00 0.00 H new ATOM 0 HA LEU A 14 -4.410 -6.378 -4.684 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -6.289 -5.408 -6.154 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -6.703 -5.806 -4.498 1.00 0.00 H new ATOM 0 HG LEU A 14 -7.525 -3.530 -5.225 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -6.731 -2.352 -3.198 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -7.121 -4.051 -2.839 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -5.424 -3.546 -3.016 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -5.844 -1.723 -5.440 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -4.537 -2.917 -5.259 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -5.602 -2.973 -6.684 1.00 0.00 H new ATOM 232 N LEU A 15 -3.567 -3.438 -5.924 1.00 0.00 N ATOM 233 CA LEU A 15 -2.760 -2.790 -6.938 1.00 0.00 C ATOM 234 C LEU A 15 -1.387 -3.445 -7.001 1.00 0.00 C ATOM 235 O LEU A 15 -0.779 -3.515 -8.067 1.00 0.00 O ATOM 236 CB LEU A 15 -2.636 -1.304 -6.616 1.00 0.00 C ATOM 237 CG LEU A 15 -3.698 -0.526 -7.389 1.00 0.00 C ATOM 238 CD1 LEU A 15 -3.255 -0.364 -8.840 1.00 0.00 C ATOM 239 CD2 LEU A 15 -5.020 -1.287 -7.342 1.00 0.00 C ATOM 0 H LEU A 15 -3.972 -2.800 -5.239 1.00 0.00 H new ATOM 0 HA LEU A 15 -3.237 -2.898 -7.912 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -2.758 -1.141 -5.545 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -1.642 -0.945 -6.881 1.00 0.00 H new ATOM 0 HG LEU A 15 -3.829 0.458 -6.938 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -4.013 0.191 -9.392 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -2.311 0.179 -8.874 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -3.124 -1.347 -9.292 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -5.779 -0.732 -7.894 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -4.890 -2.271 -7.793 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -5.337 -1.402 -6.305 1.00 0.00 H new ATOM 251 N LYS A 16 -0.899 -3.924 -5.855 1.00 0.00 N ATOM 252 CA LYS A 16 0.397 -4.569 -5.787 1.00 0.00 C ATOM 253 C LYS A 16 0.544 -5.557 -6.935 1.00 0.00 C ATOM 254 O LYS A 16 1.480 -5.459 -7.726 1.00 0.00 O ATOM 255 CB LYS A 16 0.542 -5.277 -4.443 1.00 0.00 C ATOM 256 CG LYS A 16 1.359 -6.553 -4.627 1.00 0.00 C ATOM 257 CD LYS A 16 0.440 -7.686 -5.075 1.00 0.00 C ATOM 258 CE LYS A 16 -0.847 -7.652 -4.256 1.00 0.00 C ATOM 259 NZ LYS A 16 -1.376 -9.009 -4.049 1.00 0.00 N ATOM 0 H LYS A 16 -1.390 -3.873 -4.963 1.00 0.00 H new ATOM 0 HA LYS A 16 1.184 -3.820 -5.876 1.00 0.00 H new ATOM 0 HB2 LYS A 16 1.031 -4.620 -3.724 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -0.441 -5.517 -4.038 1.00 0.00 H new ATOM 0 HG2 LYS A 16 2.143 -6.392 -5.367 1.00 0.00 H new ATOM 0 HG3 LYS A 16 1.853 -6.819 -3.692 1.00 0.00 H new ATOM 0 HD2 LYS A 16 0.211 -7.585 -6.136 1.00 0.00 H new ATOM 0 HD3 LYS A 16 0.940 -8.646 -4.947 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -0.656 -7.181 -3.292 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -1.592 -7.042 -4.767 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -2.251 -8.959 -3.489 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -1.579 -9.447 -4.970 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -0.673 -9.582 -3.541 1.00 0.00 H new ATOM 273 N LYS A 17 -0.384 -6.513 -7.026 1.00 0.00 N ATOM 274 CA LYS A 17 -0.351 -7.511 -8.075 1.00 0.00 C ATOM 275 C LYS A 17 -0.037 -6.850 -9.410 1.00 0.00 C ATOM 276 O LYS A 17 0.428 -7.509 -10.337 1.00 0.00 O ATOM 277 CB LYS A 17 -1.696 -8.232 -8.132 1.00 0.00 C ATOM 278 CG LYS A 17 -1.880 -8.854 -9.513 1.00 0.00 C ATOM 279 CD LYS A 17 -1.659 -10.362 -9.426 1.00 0.00 C ATOM 280 CE LYS A 17 -1.374 -10.916 -10.819 1.00 0.00 C ATOM 281 NZ LYS A 17 -2.532 -11.660 -11.338 1.00 0.00 N ATOM 0 H LYS A 17 -1.167 -6.609 -6.379 1.00 0.00 H new ATOM 0 HA LYS A 17 0.430 -8.241 -7.862 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -1.740 -9.005 -7.364 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -2.505 -7.532 -7.926 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -2.882 -8.644 -9.888 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -1.176 -8.413 -10.219 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -0.825 -10.580 -8.759 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -2.540 -10.846 -9.004 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -1.130 -10.098 -11.497 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -0.503 -11.571 -10.783 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -2.313 -12.026 -12.286 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -2.748 -12.454 -10.702 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -3.355 -11.027 -11.393 1.00 0.00 H new ATOM 295 N TRP A 18 -0.292 -5.543 -9.506 1.00 0.00 N ATOM 296 CA TRP A 18 -0.032 -4.805 -10.725 1.00 0.00 C ATOM 297 C TRP A 18 0.817 -3.580 -10.418 1.00 0.00 C ATOM 298 O TRP A 18 1.313 -2.921 -11.330 1.00 0.00 O ATOM 299 CB TRP A 18 -1.357 -4.399 -11.364 1.00 0.00 C ATOM 300 CG TRP A 18 -2.452 -4.082 -10.397 1.00 0.00 C ATOM 301 CD1 TRP A 18 -2.890 -2.841 -10.093 1.00 0.00 C ATOM 302 CD2 TRP A 18 -3.260 -4.998 -9.596 1.00 0.00 C ATOM 303 NE1 TRP A 18 -3.907 -2.925 -9.165 1.00 0.00 N ATOM 304 CE2 TRP A 18 -4.176 -4.235 -8.823 1.00 0.00 C ATOM 305 CE3 TRP A 18 -3.312 -6.395 -9.443 1.00 0.00 C ATOM 306 CZ2 TRP A 18 -5.093 -4.823 -7.947 1.00 0.00 C ATOM 307 CZ3 TRP A 18 -4.228 -6.995 -8.568 1.00 0.00 C ATOM 308 CH2 TRP A 18 -5.118 -6.214 -7.820 1.00 0.00 C ATOM 0 H TRP A 18 -0.679 -4.981 -8.748 1.00 0.00 H new ATOM 0 HA TRP A 18 0.517 -5.435 -11.425 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -1.187 -3.527 -11.996 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -1.691 -5.206 -12.017 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -2.503 -1.924 -10.512 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -4.399 -2.119 -8.779 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -2.634 -7.016 -10.010 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -5.774 -4.210 -7.375 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -4.248 -8.070 -8.470 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -5.820 -6.685 -7.148 1.00 0.00 H new ATOM 319 N LYS A 19 0.983 -3.275 -9.129 1.00 0.00 N ATOM 320 CA LYS A 19 1.770 -2.132 -8.711 1.00 0.00 C ATOM 321 C LYS A 19 2.964 -2.599 -7.889 1.00 0.00 C ATOM 322 O LYS A 19 3.679 -1.783 -7.311 1.00 0.00 O ATOM 323 CB LYS A 19 0.894 -1.182 -7.899 1.00 0.00 C ATOM 324 CG LYS A 19 0.393 -0.058 -8.801 1.00 0.00 C ATOM 325 CD LYS A 19 -0.071 1.115 -7.943 1.00 0.00 C ATOM 326 CE LYS A 19 -0.967 2.030 -8.773 1.00 0.00 C ATOM 327 NZ LYS A 19 -0.167 2.993 -9.545 1.00 0.00 N ATOM 0 H LYS A 19 0.578 -3.811 -8.361 1.00 0.00 H new ATOM 0 HA LYS A 19 2.143 -1.603 -9.588 1.00 0.00 H new ATOM 0 HB2 LYS A 19 0.050 -1.724 -7.472 1.00 0.00 H new ATOM 0 HB3 LYS A 19 1.462 -0.769 -7.066 1.00 0.00 H new ATOM 0 HG2 LYS A 19 1.187 0.263 -9.475 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -0.428 -0.415 -9.423 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -0.614 0.749 -7.072 1.00 0.00 H new ATOM 0 HD3 LYS A 19 0.790 1.671 -7.572 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -1.576 1.431 -9.451 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -1.653 2.565 -8.117 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -0.800 3.603 -10.101 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 0.395 3.578 -8.894 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 0.470 2.479 -10.187 1.00 0.00 H new ATOM 341 N MET A 20 3.179 -3.915 -7.839 1.00 0.00 N ATOM 342 CA MET A 20 4.282 -4.480 -7.088 1.00 0.00 C ATOM 343 C MET A 20 5.410 -3.463 -6.981 1.00 0.00 C ATOM 344 O MET A 20 5.699 -2.749 -7.939 1.00 0.00 O ATOM 345 CB MET A 20 4.767 -5.752 -7.778 1.00 0.00 C ATOM 346 CG MET A 20 5.404 -5.394 -9.117 1.00 0.00 C ATOM 347 SD MET A 20 4.733 -6.321 -10.521 1.00 0.00 S ATOM 348 CE MET A 20 2.986 -5.877 -10.352 1.00 0.00 C ATOM 0 H MET A 20 2.597 -4.605 -8.314 1.00 0.00 H new ATOM 0 HA MET A 20 3.949 -4.731 -6.081 1.00 0.00 H new ATOM 0 HB2 MET A 20 5.490 -6.268 -7.146 1.00 0.00 H new ATOM 0 HB3 MET A 20 3.932 -6.436 -7.932 1.00 0.00 H new ATOM 0 HG2 MET A 20 5.268 -4.328 -9.300 1.00 0.00 H new ATOM 0 HG3 MET A 20 6.478 -5.572 -9.057 1.00 0.00 H new ATOM 0 HE1 MET A 20 2.449 -6.163 -11.256 1.00 0.00 H new ATOM 0 HE2 MET A 20 2.559 -6.399 -9.496 1.00 0.00 H new ATOM 0 HE3 MET A 20 2.897 -4.801 -10.202 1.00 0.00 H new ATOM 358 N ARG A 21 6.048 -3.400 -5.810 1.00 0.00 N ATOM 359 CA ARG A 21 7.138 -2.473 -5.583 1.00 0.00 C ATOM 360 C ARG A 21 6.583 -1.100 -5.233 1.00 0.00 C ATOM 361 O ARG A 21 7.340 -0.182 -4.926 1.00 0.00 O ATOM 362 CB ARG A 21 8.012 -2.401 -6.832 1.00 0.00 C ATOM 363 CG ARG A 21 9.439 -2.034 -6.433 1.00 0.00 C ATOM 364 CD ARG A 21 10.419 -2.647 -7.430 1.00 0.00 C ATOM 365 NE ARG A 21 11.400 -3.493 -6.749 1.00 0.00 N ATOM 366 CZ ARG A 21 12.371 -4.147 -7.401 1.00 0.00 C ATOM 367 NH1 ARG A 21 12.474 -4.039 -8.733 1.00 0.00 N ATOM 368 NH2 ARG A 21 13.239 -4.908 -6.722 1.00 0.00 N ATOM 0 H ARG A 21 5.821 -3.986 -5.007 1.00 0.00 H new ATOM 0 HA ARG A 21 7.748 -2.820 -4.749 1.00 0.00 H new ATOM 0 HB2 ARG A 21 8.003 -3.359 -7.351 1.00 0.00 H new ATOM 0 HB3 ARG A 21 7.614 -1.659 -7.525 1.00 0.00 H new ATOM 0 HG2 ARG A 21 9.555 -0.950 -6.412 1.00 0.00 H new ATOM 0 HG3 ARG A 21 9.652 -2.397 -5.427 1.00 0.00 H new ATOM 0 HD2 ARG A 21 9.873 -3.237 -8.166 1.00 0.00 H new ATOM 0 HD3 ARG A 21 10.933 -1.855 -7.975 1.00 0.00 H new ATOM 0 HE ARG A 21 11.342 -3.589 -5.735 1.00 0.00 H new ATOM 0 HH11 ARG A 21 11.813 -3.459 -9.250 1.00 0.00 H new ATOM 0 HH12 ARG A 21 13.213 -4.537 -9.229 1.00 0.00 H new ATOM 0 HH21 ARG A 21 13.161 -4.990 -5.708 1.00 0.00 H new ATOM 0 HH22 ARG A 21 13.978 -5.406 -7.219 1.00 0.00 H new ATOM 382 N ARG A 22 5.256 -0.961 -5.281 1.00 0.00 N ATOM 383 CA ARG A 22 4.607 0.297 -4.971 1.00 0.00 C ATOM 384 C ARG A 22 4.327 0.378 -3.477 1.00 0.00 C ATOM 385 O ARG A 22 3.171 0.380 -3.059 1.00 0.00 O ATOM 386 CB ARG A 22 3.313 0.411 -5.770 1.00 0.00 C ATOM 387 CG ARG A 22 3.594 1.113 -7.096 1.00 0.00 C ATOM 388 CD ARG A 22 4.896 0.580 -7.688 1.00 0.00 C ATOM 389 NE ARG A 22 5.999 1.511 -7.451 1.00 0.00 N ATOM 390 CZ ARG A 22 7.054 1.610 -8.272 1.00 0.00 C ATOM 391 NH1 ARG A 22 7.128 0.837 -9.364 1.00 0.00 N ATOM 392 NH2 ARG A 22 8.035 2.482 -8.001 1.00 0.00 N ATOM 0 H ARG A 22 4.615 -1.713 -5.534 1.00 0.00 H new ATOM 0 HA ARG A 22 5.261 1.125 -5.244 1.00 0.00 H new ATOM 0 HB2 ARG A 22 2.897 -0.580 -5.952 1.00 0.00 H new ATOM 0 HB3 ARG A 22 2.570 0.969 -5.201 1.00 0.00 H new ATOM 0 HG2 ARG A 22 2.771 0.945 -7.790 1.00 0.00 H new ATOM 0 HG3 ARG A 22 3.666 2.190 -6.942 1.00 0.00 H new ATOM 0 HD2 ARG A 22 5.131 -0.388 -7.246 1.00 0.00 H new ATOM 0 HD3 ARG A 22 4.774 0.420 -8.759 1.00 0.00 H new ATOM 0 HE ARG A 22 5.964 2.110 -6.626 1.00 0.00 H new ATOM 0 HH11 ARG A 22 6.382 0.173 -9.571 1.00 0.00 H new ATOM 0 HH12 ARG A 22 7.931 0.912 -9.989 1.00 0.00 H new ATOM 0 HH21 ARG A 22 7.979 3.071 -7.170 1.00 0.00 H new ATOM 0 HH22 ARG A 22 8.838 2.557 -8.626 1.00 0.00 H new ATOM 406 N ASN A 23 5.390 0.446 -2.671 1.00 0.00 N ATOM 407 CA ASN A 23 5.251 0.528 -1.231 1.00 0.00 C ATOM 408 C ASN A 23 6.624 0.627 -0.582 1.00 0.00 C ATOM 409 O ASN A 23 6.765 1.208 0.492 1.00 0.00 O ATOM 410 CB ASN A 23 4.500 -0.701 -0.723 1.00 0.00 C ATOM 411 CG ASN A 23 3.460 -0.310 0.316 1.00 0.00 C ATOM 412 OD1 ASN A 23 2.848 0.751 0.216 1.00 0.00 O ATOM 413 ND2 ASN A 23 3.259 -1.172 1.316 1.00 0.00 N ATOM 0 H ASN A 23 6.355 0.445 -3.001 1.00 0.00 H new ATOM 0 HA ASN A 23 4.683 1.421 -0.968 1.00 0.00 H new ATOM 0 HB2 ASN A 23 4.014 -1.206 -1.558 1.00 0.00 H new ATOM 0 HB3 ASN A 23 5.205 -1.410 -0.289 1.00 0.00 H new ATOM 0 HD21 ASN A 23 2.572 -0.962 2.040 1.00 0.00 H new ATOM 0 HD22 ASN A 23 3.792 -2.041 1.355 1.00 0.00 H new ATOM 420 N GLN A 24 7.638 0.057 -1.238 1.00 0.00 N ATOM 421 CA GLN A 24 8.992 0.084 -0.722 1.00 0.00 C ATOM 422 C GLN A 24 9.180 1.300 0.172 1.00 0.00 C ATOM 423 O GLN A 24 9.702 1.185 1.279 1.00 0.00 O ATOM 424 CB GLN A 24 9.977 0.111 -1.888 1.00 0.00 C ATOM 425 CG GLN A 24 11.152 -0.813 -1.583 1.00 0.00 C ATOM 426 CD GLN A 24 12.219 -0.087 -0.777 1.00 0.00 C ATOM 427 OE1 GLN A 24 11.902 0.660 0.146 1.00 0.00 O ATOM 428 NE2 GLN A 24 13.488 -0.308 -1.128 1.00 0.00 N ATOM 0 H GLN A 24 7.537 -0.428 -2.130 1.00 0.00 H new ATOM 0 HA GLN A 24 9.177 -0.810 -0.126 1.00 0.00 H new ATOM 0 HB2 GLN A 24 9.480 -0.206 -2.805 1.00 0.00 H new ATOM 0 HB3 GLN A 24 10.333 1.128 -2.053 1.00 0.00 H new ATOM 0 HG2 GLN A 24 10.801 -1.683 -1.028 1.00 0.00 H new ATOM 0 HG3 GLN A 24 11.582 -1.181 -2.515 1.00 0.00 H new ATOM 0 HE21 GLN A 24 13.701 -0.937 -1.902 1.00 0.00 H new ATOM 0 HE22 GLN A 24 14.245 0.152 -0.622 1.00 0.00 H new ATOM 437 N PHE A 25 8.754 2.470 -0.309 1.00 0.00 N ATOM 438 CA PHE A 25 8.878 3.698 0.449 1.00 0.00 C ATOM 439 C PHE A 25 7.669 3.868 1.358 1.00 0.00 C ATOM 440 O PHE A 25 7.809 4.258 2.516 1.00 0.00 O ATOM 441 CB PHE A 25 9.003 4.878 -0.511 1.00 0.00 C ATOM 442 CG PHE A 25 8.787 6.218 0.149 1.00 0.00 C ATOM 443 CD1 PHE A 25 7.549 6.522 0.728 1.00 0.00 C ATOM 444 CD2 PHE A 25 9.824 7.159 0.180 1.00 0.00 C ATOM 445 CE1 PHE A 25 7.348 7.766 1.339 1.00 0.00 C ATOM 446 CE2 PHE A 25 9.623 8.402 0.790 1.00 0.00 C ATOM 447 CZ PHE A 25 8.385 8.706 1.370 1.00 0.00 C ATOM 0 H PHE A 25 8.320 2.584 -1.225 1.00 0.00 H new ATOM 0 HA PHE A 25 9.772 3.657 1.071 1.00 0.00 H new ATOM 0 HB2 PHE A 25 9.993 4.862 -0.967 1.00 0.00 H new ATOM 0 HB3 PHE A 25 8.279 4.758 -1.317 1.00 0.00 H new ATOM 0 HD1 PHE A 25 6.749 5.797 0.703 1.00 0.00 H new ATOM 0 HD2 PHE A 25 10.779 6.925 -0.267 1.00 0.00 H new ATOM 0 HE1 PHE A 25 6.393 8.000 1.786 1.00 0.00 H new ATOM 0 HE2 PHE A 25 10.423 9.127 0.814 1.00 0.00 H new ATOM 0 HZ PHE A 25 8.230 9.665 1.841 1.00 0.00 H new ATOM 457 N TRP A 26 6.477 3.575 0.833 1.00 0.00 N ATOM 458 CA TRP A 26 5.255 3.696 1.602 1.00 0.00 C ATOM 459 C TRP A 26 4.829 2.329 2.117 1.00 0.00 C ATOM 460 O TRP A 26 3.674 1.938 1.966 1.00 0.00 O ATOM 461 CB TRP A 26 4.164 4.309 0.728 1.00 0.00 C ATOM 462 CG TRP A 26 4.015 3.685 -0.622 1.00 0.00 C ATOM 463 CD1 TRP A 26 3.034 2.829 -0.982 1.00 0.00 C ATOM 464 CD2 TRP A 26 4.855 3.850 -1.806 1.00 0.00 C ATOM 465 NE1 TRP A 26 3.208 2.454 -2.298 1.00 0.00 N ATOM 466 CE2 TRP A 26 4.318 3.055 -2.855 1.00 0.00 C ATOM 467 CE3 TRP A 26 6.015 4.588 -2.100 1.00 0.00 C ATOM 468 CZ2 TRP A 26 4.899 2.996 -4.125 1.00 0.00 C ATOM 469 CZ3 TRP A 26 6.605 4.536 -3.371 1.00 0.00 C ATOM 470 CH2 TRP A 26 6.052 3.743 -4.383 1.00 0.00 C ATOM 0 H TRP A 26 6.341 3.252 -0.125 1.00 0.00 H new ATOM 0 HA TRP A 26 5.425 4.347 2.460 1.00 0.00 H new ATOM 0 HB2 TRP A 26 3.212 4.234 1.254 1.00 0.00 H new ATOM 0 HB3 TRP A 26 4.375 5.371 0.600 1.00 0.00 H new ATOM 0 HD1 TRP A 26 2.236 2.490 -0.338 1.00 0.00 H new ATOM 0 HE1 TRP A 26 2.592 1.812 -2.797 1.00 0.00 H new ATOM 0 HE3 TRP A 26 6.459 5.206 -1.334 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 4.462 2.381 -4.898 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 7.495 5.114 -3.571 1.00 0.00 H new ATOM 0 HH2 TRP A 26 6.514 3.708 -5.359 1.00 0.00 H new ATOM 481 N VAL A 27 5.767 1.601 2.727 1.00 0.00 N ATOM 482 CA VAL A 27 5.487 0.284 3.261 1.00 0.00 C ATOM 483 C VAL A 27 4.834 0.412 4.630 1.00 0.00 C ATOM 484 O VAL A 27 3.836 1.113 4.781 1.00 0.00 O ATOM 485 CB VAL A 27 6.784 -0.514 3.353 1.00 0.00 C ATOM 486 CG1 VAL A 27 7.205 -0.963 1.957 1.00 0.00 C ATOM 487 CG2 VAL A 27 7.878 0.362 3.957 1.00 0.00 C ATOM 0 H VAL A 27 6.730 1.911 2.859 1.00 0.00 H new ATOM 0 HA VAL A 27 4.799 -0.242 2.599 1.00 0.00 H new ATOM 0 HB VAL A 27 6.629 -1.389 3.984 1.00 0.00 H new ATOM 0 HG11 VAL A 27 8.132 -1.533 2.022 1.00 0.00 H new ATOM 0 HG12 VAL A 27 6.424 -1.588 1.525 1.00 0.00 H new ATOM 0 HG13 VAL A 27 7.361 -0.089 1.325 1.00 0.00 H new ATOM 0 HG21 VAL A 27 8.805 -0.207 4.023 1.00 0.00 H new ATOM 0 HG22 VAL A 27 8.034 1.237 3.326 1.00 0.00 H new ATOM 0 HG23 VAL A 27 7.578 0.683 4.954 1.00 0.00 H new ATOM 497 N LYS A 28 5.400 -0.269 5.630 1.00 0.00 N ATOM 498 CA LYS A 28 4.870 -0.227 6.978 1.00 0.00 C ATOM 499 C LYS A 28 5.482 0.942 7.738 1.00 0.00 C ATOM 500 O LYS A 28 5.862 0.799 8.898 1.00 0.00 O ATOM 501 CB LYS A 28 5.170 -1.546 7.683 1.00 0.00 C ATOM 502 CG LYS A 28 4.002 -2.508 7.478 1.00 0.00 C ATOM 503 CD LYS A 28 4.234 -3.772 8.300 1.00 0.00 C ATOM 504 CE LYS A 28 3.616 -4.968 7.581 1.00 0.00 C ATOM 505 NZ LYS A 28 4.654 -5.802 6.956 1.00 0.00 N ATOM 0 H LYS A 28 6.228 -0.855 5.522 1.00 0.00 H new ATOM 0 HA LYS A 28 3.790 -0.086 6.943 1.00 0.00 H new ATOM 0 HB2 LYS A 28 6.088 -1.982 7.288 1.00 0.00 H new ATOM 0 HB3 LYS A 28 5.331 -1.374 8.747 1.00 0.00 H new ATOM 0 HG2 LYS A 28 3.068 -2.032 7.778 1.00 0.00 H new ATOM 0 HG3 LYS A 28 3.906 -2.761 6.422 1.00 0.00 H new ATOM 0 HD2 LYS A 28 5.302 -3.933 8.445 1.00 0.00 H new ATOM 0 HD3 LYS A 28 3.792 -3.661 9.290 1.00 0.00 H new ATOM 0 HE2 LYS A 28 3.042 -5.566 8.289 1.00 0.00 H new ATOM 0 HE3 LYS A 28 2.918 -4.618 6.820 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 4.208 -6.608 6.474 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 5.185 -5.235 6.264 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 5.304 -6.153 7.688 1.00 0.00 H new ATOM 519 N VAL A 29 5.575 2.100 7.081 1.00 0.00 N ATOM 520 CA VAL A 29 6.139 3.285 7.695 1.00 0.00 C ATOM 521 C VAL A 29 5.074 3.991 8.522 1.00 0.00 C ATOM 522 O VAL A 29 4.610 5.067 8.152 1.00 0.00 O ATOM 523 CB VAL A 29 6.683 4.210 6.610 1.00 0.00 C ATOM 524 CG1 VAL A 29 8.005 3.656 6.086 1.00 0.00 C ATOM 525 CG2 VAL A 29 5.678 4.296 5.465 1.00 0.00 C ATOM 0 H VAL A 29 5.263 2.234 6.119 1.00 0.00 H new ATOM 0 HA VAL A 29 6.958 3.003 8.356 1.00 0.00 H new ATOM 0 HB VAL A 29 6.845 5.204 7.027 1.00 0.00 H new ATOM 0 HG11 VAL A 29 8.394 4.316 5.311 1.00 0.00 H new ATOM 0 HG12 VAL A 29 8.723 3.593 6.904 1.00 0.00 H new ATOM 0 HG13 VAL A 29 7.843 2.662 5.669 1.00 0.00 H new ATOM 0 HG21 VAL A 29 6.066 4.957 4.689 1.00 0.00 H new ATOM 0 HG22 VAL A 29 5.516 3.302 5.048 1.00 0.00 H new ATOM 0 HG23 VAL A 29 4.733 4.691 5.839 1.00 0.00 H new ATOM 535 N GLN A 30 4.688 3.383 9.646 1.00 0.00 N ATOM 536 CA GLN A 30 3.682 3.956 10.518 1.00 0.00 C ATOM 537 C GLN A 30 3.731 3.278 11.880 1.00 0.00 C ATOM 538 O GLN A 30 2.725 2.749 12.348 1.00 0.00 O ATOM 539 CB GLN A 30 2.305 3.790 9.880 1.00 0.00 C ATOM 540 CG GLN A 30 2.095 2.329 9.494 1.00 0.00 C ATOM 541 CD GLN A 30 0.643 2.069 9.121 1.00 0.00 C ATOM 542 OE1 GLN A 30 -0.267 2.462 9.849 1.00 0.00 O ATOM 543 NE2 GLN A 30 0.427 1.405 7.984 1.00 0.00 N ATOM 0 H GLN A 30 5.064 2.491 9.967 1.00 0.00 H new ATOM 0 HA GLN A 30 3.879 5.019 10.658 1.00 0.00 H new ATOM 0 HB2 GLN A 30 1.529 4.108 10.576 1.00 0.00 H new ATOM 0 HB3 GLN A 30 2.222 4.426 8.998 1.00 0.00 H new ATOM 0 HG2 GLN A 30 2.742 2.074 8.654 1.00 0.00 H new ATOM 0 HG3 GLN A 30 2.382 1.684 10.325 1.00 0.00 H new ATOM 0 HE21 GLN A 30 1.216 1.100 7.414 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -0.527 1.203 7.685 1.00 0.00 H new ATOM 552 N ARG A 31 4.905 3.295 12.515 1.00 0.00 N ATOM 553 CA ARG A 31 5.079 2.683 13.816 1.00 0.00 C ATOM 554 C ARG A 31 5.911 3.594 14.707 1.00 0.00 C ATOM 555 O ARG A 31 6.428 4.611 14.249 1.00 0.00 O ATOM 556 CB ARG A 31 5.754 1.325 13.652 1.00 0.00 C ATOM 557 CG ARG A 31 7.092 1.504 12.941 1.00 0.00 C ATOM 558 CD ARG A 31 8.195 0.830 13.754 1.00 0.00 C ATOM 559 NE ARG A 31 9.455 1.564 13.638 1.00 0.00 N ATOM 560 CZ ARG A 31 10.478 1.387 14.486 1.00 0.00 C ATOM 561 NH1 ARG A 31 10.372 0.506 15.490 1.00 0.00 N ATOM 562 NH2 ARG A 31 11.608 2.090 14.328 1.00 0.00 N ATOM 0 H ARG A 31 5.748 3.730 12.140 1.00 0.00 H new ATOM 0 HA ARG A 31 4.107 2.537 14.286 1.00 0.00 H new ATOM 0 HB2 ARG A 31 5.907 0.863 14.627 1.00 0.00 H new ATOM 0 HB3 ARG A 31 5.113 0.655 13.079 1.00 0.00 H new ATOM 0 HG2 ARG A 31 7.046 1.071 11.942 1.00 0.00 H new ATOM 0 HG3 ARG A 31 7.312 2.565 12.819 1.00 0.00 H new ATOM 0 HD2 ARG A 31 7.898 0.774 14.801 1.00 0.00 H new ATOM 0 HD3 ARG A 31 8.333 -0.194 13.407 1.00 0.00 H new ATOM 0 HE ARG A 31 9.560 2.239 12.880 1.00 0.00 H new ATOM 0 HH11 ARG A 31 9.513 -0.030 15.609 1.00 0.00 H new ATOM 0 HH12 ARG A 31 11.151 0.372 16.135 1.00 0.00 H new ATOM 0 HH21 ARG A 31 11.689 2.759 13.563 1.00 0.00 H new ATOM 0 HH22 ARG A 31 12.387 1.956 14.973 1.00 0.00 H new ATOM 576 N GLY A 32 6.041 3.229 15.985 1.00 0.00 N ATOM 577 CA GLY A 32 6.810 4.017 16.927 1.00 0.00 C ATOM 578 C GLY A 32 7.123 3.195 18.170 1.00 0.00 C ATOM 579 O GLY A 32 6.249 2.517 18.706 1.00 0.00 O ATOM 0 H GLY A 32 5.619 2.390 16.383 1.00 0.00 H new ATOM 0 HA2 GLY A 32 7.737 4.352 16.461 1.00 0.00 H new ATOM 0 HA3 GLY A 32 6.252 4.911 17.205 1.00 0.00 H new TER 583 GLY A 32