USER MOD reduce.3.24.130724 H: found=0, std=0, add=188, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 189 hydrogens (2 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 HIS : no HD1:sc= -0.0192 X(o=-0.019,f=0) USER MOD Single : A 14 SER OG : rot 180:sc= 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 ----------------------------------------------------------------- ATOM 1 N LYS A 1 15.968 4.077 4.877 1.00 0.00 N ATOM 2 CA LYS A 1 15.999 3.149 3.710 1.00 0.00 C ATOM 3 C LYS A 1 14.773 2.231 3.731 1.00 0.00 C ATOM 4 O LYS A 1 14.586 1.450 4.642 1.00 0.00 O ATOM 5 CB LYS A 1 17.281 2.334 3.886 1.00 0.00 C ATOM 6 CG LYS A 1 17.662 1.686 2.554 1.00 0.00 C ATOM 7 CD LYS A 1 18.265 2.742 1.625 1.00 0.00 C ATOM 8 CE LYS A 1 19.789 2.600 1.612 1.00 0.00 C ATOM 9 NZ LYS A 1 20.089 1.798 0.393 1.00 0.00 N ATOM 0 H1 LYS A 1 16.804 4.694 4.852 1.00 0.00 H new ATOM 0 H2 LYS A 1 15.107 4.659 4.835 1.00 0.00 H new ATOM 0 H3 LYS A 1 15.971 3.526 5.759 1.00 0.00 H new ATOM 0 HA LYS A 1 15.981 3.681 2.759 1.00 0.00 H new ATOM 0 HB2 LYS A 1 18.089 2.978 4.233 1.00 0.00 H new ATOM 0 HB3 LYS A 1 17.135 1.567 4.647 1.00 0.00 H new ATOM 0 HG2 LYS A 1 18.378 0.882 2.721 1.00 0.00 H new ATOM 0 HG3 LYS A 1 16.783 1.239 2.091 1.00 0.00 H new ATOM 0 HD2 LYS A 1 17.869 2.623 0.616 1.00 0.00 H new ATOM 0 HD3 LYS A 1 17.985 3.740 1.961 1.00 0.00 H new ATOM 0 HE2 LYS A 1 20.276 3.574 1.574 1.00 0.00 H new ATOM 0 HE3 LYS A 1 20.147 2.100 2.512 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 21.116 1.658 0.314 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 19.617 0.874 0.461 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 19.743 2.302 -0.448 1.00 0.00 H new ATOM 25 N TRP A 2 13.939 2.318 2.732 1.00 0.00 N ATOM 26 CA TRP A 2 12.727 1.449 2.694 1.00 0.00 C ATOM 27 C TRP A 2 12.275 1.238 1.247 1.00 0.00 C ATOM 28 O TRP A 2 12.648 1.975 0.356 1.00 0.00 O ATOM 29 CB TRP A 2 11.664 2.213 3.484 1.00 0.00 C ATOM 30 CG TRP A 2 11.431 3.548 2.853 1.00 0.00 C ATOM 31 CD1 TRP A 2 10.984 3.744 1.591 1.00 0.00 C ATOM 32 CD2 TRP A 2 11.622 4.873 3.429 1.00 0.00 C ATOM 33 NE1 TRP A 2 10.890 5.104 1.356 1.00 0.00 N ATOM 34 CE2 TRP A 2 11.272 5.841 2.459 1.00 0.00 C ATOM 35 CE3 TRP A 2 12.061 5.323 4.687 1.00 0.00 C ATOM 36 CZ2 TRP A 2 11.354 7.208 2.727 1.00 0.00 C ATOM 37 CZ3 TRP A 2 12.144 6.699 4.960 1.00 0.00 C ATOM 38 CH2 TRP A 2 11.792 7.639 3.982 1.00 0.00 C ATOM 0 H TRP A 2 14.043 2.953 1.940 1.00 0.00 H new ATOM 0 HA TRP A 2 12.913 0.461 3.116 1.00 0.00 H new ATOM 0 HB2 TRP A 2 10.735 1.644 3.507 1.00 0.00 H new ATOM 0 HB3 TRP A 2 11.986 2.340 4.518 1.00 0.00 H new ATOM 0 HD1 TRP A 2 10.740 2.966 0.883 1.00 0.00 H new ATOM 0 HE1 TRP A 2 10.577 5.512 0.475 1.00 0.00 H new ATOM 0 HE3 TRP A 2 12.336 4.607 5.447 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 11.081 7.928 1.970 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 12.481 7.034 5.930 1.00 0.00 H new ATOM 0 HH2 TRP A 2 11.859 8.695 4.198 1.00 0.00 H new ATOM 49 N LYS A 3 11.473 0.237 1.006 1.00 0.00 N ATOM 50 CA LYS A 3 10.999 -0.017 -0.386 1.00 0.00 C ATOM 51 C LYS A 3 9.777 -0.931 -0.378 1.00 0.00 C ATOM 52 O LYS A 3 8.875 -0.794 -1.181 1.00 0.00 O ATOM 53 CB LYS A 3 12.175 -0.694 -1.091 1.00 0.00 C ATOM 54 CG LYS A 3 12.026 -0.530 -2.604 1.00 0.00 C ATOM 55 CD LYS A 3 12.432 0.888 -3.007 1.00 0.00 C ATOM 56 CE LYS A 3 13.782 0.849 -3.726 1.00 0.00 C ATOM 57 NZ LYS A 3 14.365 2.204 -3.520 1.00 0.00 N ATOM 0 H LYS A 3 11.126 -0.415 1.710 1.00 0.00 H new ATOM 0 HA LYS A 3 10.698 0.902 -0.889 1.00 0.00 H new ATOM 0 HB2 LYS A 3 13.115 -0.254 -0.758 1.00 0.00 H new ATOM 0 HB3 LYS A 3 12.209 -1.752 -0.831 1.00 0.00 H new ATOM 0 HG2 LYS A 3 12.649 -1.259 -3.122 1.00 0.00 H new ATOM 0 HG3 LYS A 3 10.995 -0.723 -2.901 1.00 0.00 H new ATOM 0 HD2 LYS A 3 11.674 1.323 -3.658 1.00 0.00 H new ATOM 0 HD3 LYS A 3 12.497 1.524 -2.124 1.00 0.00 H new ATOM 0 HE2 LYS A 3 14.428 0.074 -3.313 1.00 0.00 H new ATOM 0 HE3 LYS A 3 13.659 0.629 -4.786 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 15.294 2.257 -3.985 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 13.732 2.920 -3.930 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 14.477 2.383 -2.502 1.00 0.00 H new ATOM 71 N LEU A 4 9.743 -1.861 0.525 1.00 0.00 N ATOM 72 CA LEU A 4 8.581 -2.791 0.594 1.00 0.00 C ATOM 73 C LEU A 4 7.301 -2.006 0.852 1.00 0.00 C ATOM 74 O LEU A 4 6.207 -2.470 0.599 1.00 0.00 O ATOM 75 CB LEU A 4 8.887 -3.735 1.758 1.00 0.00 C ATOM 76 CG LEU A 4 9.224 -2.915 3.005 1.00 0.00 C ATOM 77 CD1 LEU A 4 8.025 -2.914 3.955 1.00 0.00 C ATOM 78 CD2 LEU A 4 10.432 -3.536 3.710 1.00 0.00 C ATOM 0 H LEU A 4 10.470 -2.022 1.223 1.00 0.00 H new ATOM 0 HA LEU A 4 8.434 -3.340 -0.336 1.00 0.00 H new ATOM 0 HB2 LEU A 4 8.029 -4.378 1.954 1.00 0.00 H new ATOM 0 HB3 LEU A 4 9.722 -4.387 1.502 1.00 0.00 H new ATOM 0 HG LEU A 4 9.458 -1.891 2.715 1.00 0.00 H new ATOM 0 HD11 LEU A 4 8.265 -2.330 4.843 1.00 0.00 H new ATOM 0 HD12 LEU A 4 7.163 -2.474 3.453 1.00 0.00 H new ATOM 0 HD13 LEU A 4 7.791 -3.938 4.246 1.00 0.00 H new ATOM 0 HD21 LEU A 4 10.674 -2.953 4.599 1.00 0.00 H new ATOM 0 HD22 LEU A 4 10.197 -4.560 4.000 1.00 0.00 H new ATOM 0 HD23 LEU A 4 11.287 -3.538 3.034 1.00 0.00 H new ATOM 90 N PHE A 5 7.435 -0.810 1.337 1.00 0.00 N ATOM 91 CA PHE A 5 6.233 0.028 1.596 1.00 0.00 C ATOM 92 C PHE A 5 5.699 0.575 0.272 1.00 0.00 C ATOM 93 O PHE A 5 4.689 1.249 0.224 1.00 0.00 O ATOM 94 CB PHE A 5 6.729 1.167 2.482 1.00 0.00 C ATOM 95 CG PHE A 5 5.550 1.976 2.969 1.00 0.00 C ATOM 96 CD1 PHE A 5 4.671 1.432 3.913 1.00 0.00 C ATOM 97 CD2 PHE A 5 5.336 3.268 2.476 1.00 0.00 C ATOM 98 CE1 PHE A 5 3.577 2.180 4.364 1.00 0.00 C ATOM 99 CE2 PHE A 5 4.242 4.017 2.927 1.00 0.00 C ATOM 100 CZ PHE A 5 3.363 3.473 3.871 1.00 0.00 C ATOM 0 H PHE A 5 8.327 -0.372 1.567 1.00 0.00 H new ATOM 0 HA PHE A 5 5.425 -0.530 2.070 1.00 0.00 H new ATOM 0 HB2 PHE A 5 7.284 0.767 3.330 1.00 0.00 H new ATOM 0 HB3 PHE A 5 7.415 1.804 1.924 1.00 0.00 H new ATOM 0 HD1 PHE A 5 4.837 0.435 4.293 1.00 0.00 H new ATOM 0 HD2 PHE A 5 6.014 3.687 1.748 1.00 0.00 H new ATOM 0 HE1 PHE A 5 2.898 1.760 5.092 1.00 0.00 H new ATOM 0 HE2 PHE A 5 4.076 5.014 2.547 1.00 0.00 H new ATOM 0 HZ PHE A 5 2.520 4.051 4.219 1.00 0.00 H new ATOM 110 N LYS A 6 6.377 0.287 -0.805 1.00 0.00 N ATOM 111 CA LYS A 6 5.924 0.786 -2.134 1.00 0.00 C ATOM 112 C LYS A 6 5.631 -0.392 -3.067 1.00 0.00 C ATOM 113 O LYS A 6 5.307 -0.214 -4.225 1.00 0.00 O ATOM 114 CB LYS A 6 7.097 1.610 -2.666 1.00 0.00 C ATOM 115 CG LYS A 6 6.716 3.092 -2.690 1.00 0.00 C ATOM 116 CD LYS A 6 7.824 3.893 -3.376 1.00 0.00 C ATOM 117 CE LYS A 6 7.498 4.047 -4.863 1.00 0.00 C ATOM 118 NZ LYS A 6 8.731 3.610 -5.575 1.00 0.00 N ATOM 0 H LYS A 6 7.228 -0.275 -0.822 1.00 0.00 H new ATOM 0 HA LYS A 6 5.009 1.374 -2.066 1.00 0.00 H new ATOM 0 HB2 LYS A 6 7.974 1.460 -2.037 1.00 0.00 H new ATOM 0 HB3 LYS A 6 7.363 1.277 -3.669 1.00 0.00 H new ATOM 0 HG2 LYS A 6 5.773 3.227 -3.220 1.00 0.00 H new ATOM 0 HG3 LYS A 6 6.565 3.456 -1.674 1.00 0.00 H new ATOM 0 HD2 LYS A 6 7.919 4.874 -2.910 1.00 0.00 H new ATOM 0 HD3 LYS A 6 8.782 3.387 -3.253 1.00 0.00 H new ATOM 0 HE2 LYS A 6 6.641 3.435 -5.145 1.00 0.00 H new ATOM 0 HE3 LYS A 6 7.246 5.079 -5.107 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 8.585 3.687 -6.602 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 9.528 4.215 -5.292 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 8.942 2.622 -5.329 1.00 0.00 H new ATOM 132 N LYS A 7 5.747 -1.595 -2.574 1.00 0.00 N ATOM 133 CA LYS A 7 5.478 -2.783 -3.436 1.00 0.00 C ATOM 134 C LYS A 7 4.170 -3.463 -3.018 1.00 0.00 C ATOM 135 O LYS A 7 3.777 -4.467 -3.578 1.00 0.00 O ATOM 136 CB LYS A 7 6.670 -3.715 -3.203 1.00 0.00 C ATOM 137 CG LYS A 7 6.311 -5.132 -3.655 1.00 0.00 C ATOM 138 CD LYS A 7 7.589 -5.953 -3.832 1.00 0.00 C ATOM 139 CE LYS A 7 7.989 -6.572 -2.491 1.00 0.00 C ATOM 140 NZ LYS A 7 8.945 -7.659 -2.840 1.00 0.00 N ATOM 0 H LYS A 7 6.016 -1.807 -1.613 1.00 0.00 H new ATOM 0 HA LYS A 7 5.368 -2.514 -4.487 1.00 0.00 H new ATOM 0 HB2 LYS A 7 7.539 -3.356 -3.755 1.00 0.00 H new ATOM 0 HB3 LYS A 7 6.942 -3.717 -2.147 1.00 0.00 H new ATOM 0 HG2 LYS A 7 5.661 -5.606 -2.919 1.00 0.00 H new ATOM 0 HG3 LYS A 7 5.757 -5.096 -4.593 1.00 0.00 H new ATOM 0 HD2 LYS A 7 7.431 -6.736 -4.573 1.00 0.00 H new ATOM 0 HD3 LYS A 7 8.393 -5.318 -4.206 1.00 0.00 H new ATOM 0 HE2 LYS A 7 8.453 -5.833 -1.838 1.00 0.00 H new ATOM 0 HE3 LYS A 7 7.120 -6.965 -1.962 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 9.265 -8.132 -1.971 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 8.474 -8.351 -3.457 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 9.765 -7.254 -3.336 1.00 0.00 H new ATOM 154 N ILE A 8 3.493 -2.928 -2.040 1.00 0.00 N ATOM 155 CA ILE A 8 2.214 -3.551 -1.595 1.00 0.00 C ATOM 156 C ILE A 8 1.056 -2.549 -1.753 1.00 0.00 C ATOM 157 O ILE A 8 0.977 -1.566 -1.043 1.00 0.00 O ATOM 158 CB ILE A 8 2.466 -3.952 -0.124 1.00 0.00 C ATOM 159 CG1 ILE A 8 2.137 -5.436 0.052 1.00 0.00 C ATOM 160 CG2 ILE A 8 1.604 -3.131 0.844 1.00 0.00 C ATOM 161 CD1 ILE A 8 0.694 -5.694 -0.385 1.00 0.00 C ATOM 0 H ILE A 8 3.769 -2.088 -1.531 1.00 0.00 H new ATOM 0 HA ILE A 8 1.925 -4.420 -2.186 1.00 0.00 H new ATOM 0 HB ILE A 8 3.514 -3.757 0.106 1.00 0.00 H new ATOM 0 HG12 ILE A 8 2.822 -6.044 -0.540 1.00 0.00 H new ATOM 0 HG13 ILE A 8 2.270 -5.728 1.094 1.00 0.00 H new ATOM 0 HG21 ILE A 8 1.810 -3.442 1.868 1.00 0.00 H new ATOM 0 HG22 ILE A 8 1.839 -2.073 0.732 1.00 0.00 H new ATOM 0 HG23 ILE A 8 0.550 -3.294 0.620 1.00 0.00 H new ATOM 0 HD11 ILE A 8 0.459 -6.751 -0.260 1.00 0.00 H new ATOM 0 HD12 ILE A 8 0.017 -5.097 0.226 1.00 0.00 H new ATOM 0 HD13 ILE A 8 0.576 -5.418 -1.433 1.00 0.00 H new ATOM 173 N PRO A 9 0.198 -2.834 -2.697 1.00 0.00 N ATOM 174 CA PRO A 9 -0.962 -1.956 -2.964 1.00 0.00 C ATOM 175 C PRO A 9 -2.112 -2.273 -2.002 1.00 0.00 C ATOM 176 O PRO A 9 -3.098 -1.566 -1.946 1.00 0.00 O ATOM 177 CB PRO A 9 -1.350 -2.311 -4.395 1.00 0.00 C ATOM 178 CG PRO A 9 -0.855 -3.711 -4.612 1.00 0.00 C ATOM 179 CD PRO A 9 0.234 -3.986 -3.601 1.00 0.00 C ATOM 0 HA PRO A 9 -0.736 -0.898 -2.831 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -2.429 -2.251 -4.535 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -0.897 -1.620 -5.107 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -1.670 -4.425 -4.497 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -0.471 -3.826 -5.626 1.00 0.00 H new ATOM 0 HD2 PRO A 9 0.051 -4.917 -3.064 1.00 0.00 H new ATOM 0 HD3 PRO A 9 1.207 -4.082 -4.083 1.00 0.00 H new ATOM 187 N LYS A 10 -1.997 -3.334 -1.250 1.00 0.00 N ATOM 188 CA LYS A 10 -3.090 -3.698 -0.301 1.00 0.00 C ATOM 189 C LYS A 10 -2.991 -2.863 0.977 1.00 0.00 C ATOM 190 O LYS A 10 -3.868 -2.891 1.820 1.00 0.00 O ATOM 191 CB LYS A 10 -2.870 -5.180 0.006 1.00 0.00 C ATOM 192 CG LYS A 10 -2.581 -5.935 -1.294 1.00 0.00 C ATOM 193 CD LYS A 10 -2.788 -7.434 -1.073 1.00 0.00 C ATOM 194 CE LYS A 10 -4.276 -7.769 -1.200 1.00 0.00 C ATOM 195 NZ LYS A 10 -4.455 -8.192 -2.617 1.00 0.00 N ATOM 0 H LYS A 10 -1.195 -3.964 -1.251 1.00 0.00 H new ATOM 0 HA LYS A 10 -4.078 -3.510 -0.721 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -2.038 -5.299 0.700 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.752 -5.596 0.492 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -3.239 -5.580 -2.087 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -1.558 -5.743 -1.619 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -2.213 -8.003 -1.804 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -2.423 -7.721 -0.087 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -4.562 -8.564 -0.511 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -4.897 -6.905 -0.964 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -5.452 -8.438 -2.782 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -4.181 -7.413 -3.249 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -3.857 -9.021 -2.810 1.00 0.00 H new ATOM 209 N PHE A 11 -1.934 -2.117 1.124 1.00 0.00 N ATOM 210 CA PHE A 11 -1.776 -1.278 2.346 1.00 0.00 C ATOM 211 C PHE A 11 -2.801 -0.152 2.345 1.00 0.00 C ATOM 212 O PHE A 11 -3.582 0.002 3.263 1.00 0.00 O ATOM 213 CB PHE A 11 -0.358 -0.713 2.262 1.00 0.00 C ATOM 214 CG PHE A 11 0.105 -0.314 3.643 1.00 0.00 C ATOM 215 CD1 PHE A 11 0.492 -1.297 4.563 1.00 0.00 C ATOM 216 CD2 PHE A 11 0.145 1.037 4.005 1.00 0.00 C ATOM 217 CE1 PHE A 11 0.920 -0.927 5.843 1.00 0.00 C ATOM 218 CE2 PHE A 11 0.573 1.407 5.285 1.00 0.00 C ATOM 219 CZ PHE A 11 0.961 0.425 6.205 1.00 0.00 C ATOM 0 H PHE A 11 -1.171 -2.051 0.451 1.00 0.00 H new ATOM 0 HA PHE A 11 -1.931 -1.849 3.261 1.00 0.00 H new ATOM 0 HB2 PHE A 11 0.318 -1.457 1.841 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -0.337 0.150 1.596 1.00 0.00 H new ATOM 0 HD1 PHE A 11 0.460 -2.340 4.285 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -0.155 1.795 3.296 1.00 0.00 H new ATOM 0 HE1 PHE A 11 1.219 -1.685 6.552 1.00 0.00 H new ATOM 0 HE2 PHE A 11 0.604 2.450 5.563 1.00 0.00 H new ATOM 0 HZ PHE A 11 1.292 0.710 7.193 1.00 0.00 H new ATOM 229 N LEU A 12 -2.802 0.626 1.314 1.00 0.00 N ATOM 230 CA LEU A 12 -3.776 1.751 1.224 1.00 0.00 C ATOM 231 C LEU A 12 -5.104 1.246 0.661 1.00 0.00 C ATOM 232 O LEU A 12 -6.078 1.970 0.591 1.00 0.00 O ATOM 233 CB LEU A 12 -3.136 2.763 0.274 1.00 0.00 C ATOM 234 CG LEU A 12 -2.505 3.895 1.085 1.00 0.00 C ATOM 235 CD1 LEU A 12 -1.033 4.040 0.699 1.00 0.00 C ATOM 236 CD2 LEU A 12 -3.240 5.204 0.789 1.00 0.00 C ATOM 0 H LEU A 12 -2.169 0.537 0.519 1.00 0.00 H new ATOM 0 HA LEU A 12 -3.989 2.194 2.197 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -2.378 2.274 -0.339 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -3.887 3.164 -0.407 1.00 0.00 H new ATOM 0 HG LEU A 12 -2.581 3.666 2.148 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -0.583 4.847 1.277 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -0.508 3.108 0.908 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -0.956 4.269 -0.364 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -2.791 6.012 1.367 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -3.163 5.432 -0.274 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -4.290 5.102 1.063 1.00 0.00 H new ATOM 248 N HIS A 13 -5.150 0.006 0.263 1.00 0.00 N ATOM 249 CA HIS A 13 -6.413 -0.552 -0.293 1.00 0.00 C ATOM 250 C HIS A 13 -7.372 -0.897 0.842 1.00 0.00 C ATOM 251 O HIS A 13 -8.560 -1.060 0.644 1.00 0.00 O ATOM 252 CB HIS A 13 -5.991 -1.812 -1.048 1.00 0.00 C ATOM 253 CG HIS A 13 -6.365 -1.681 -2.498 1.00 0.00 C ATOM 254 ND1 HIS A 13 -7.140 -2.628 -3.149 1.00 0.00 N ATOM 255 CD2 HIS A 13 -6.076 -0.723 -3.437 1.00 0.00 C ATOM 256 CE1 HIS A 13 -7.289 -2.223 -4.424 1.00 0.00 C ATOM 257 NE2 HIS A 13 -6.660 -1.067 -4.652 1.00 0.00 N ATOM 0 H HIS A 13 -4.366 -0.646 0.299 1.00 0.00 H new ATOM 0 HA HIS A 13 -6.930 0.153 -0.944 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -4.916 -1.963 -0.952 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -6.476 -2.687 -0.615 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -5.485 0.163 -3.260 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -7.849 -2.766 -5.171 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -6.617 -0.548 -5.529 1.00 0.00 H new ATOM 265 N SER A 14 -6.862 -1.001 2.033 1.00 0.00 N ATOM 266 CA SER A 14 -7.739 -1.326 3.193 1.00 0.00 C ATOM 267 C SER A 14 -8.362 -0.047 3.744 1.00 0.00 C ATOM 268 O SER A 14 -9.409 -0.064 4.364 1.00 0.00 O ATOM 269 CB SER A 14 -6.816 -1.967 4.228 1.00 0.00 C ATOM 270 OG SER A 14 -7.305 -1.682 5.531 1.00 0.00 O ATOM 0 H SER A 14 -5.875 -0.875 2.257 1.00 0.00 H new ATOM 0 HA SER A 14 -8.558 -1.991 2.921 1.00 0.00 H new ATOM 0 HB2 SER A 14 -6.768 -3.045 4.072 1.00 0.00 H new ATOM 0 HB3 SER A 14 -5.802 -1.584 4.115 1.00 0.00 H new ATOM 0 HG SER A 14 -6.717 -2.093 6.198 1.00 0.00 H new ATOM 276 N ALA A 15 -7.727 1.060 3.510 1.00 0.00 N ATOM 277 CA ALA A 15 -8.273 2.355 4.004 1.00 0.00 C ATOM 278 C ALA A 15 -9.377 2.831 3.068 1.00 0.00 C ATOM 279 O ALA A 15 -10.261 3.572 3.448 1.00 0.00 O ATOM 280 CB ALA A 15 -7.091 3.326 3.987 1.00 0.00 C ATOM 0 H ALA A 15 -6.849 1.128 2.996 1.00 0.00 H new ATOM 0 HA ALA A 15 -8.705 2.274 5.001 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -7.419 4.304 4.339 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -6.302 2.951 4.639 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -6.709 3.416 2.970 1.00 0.00 H new ATOM 286 N LYS A 16 -9.332 2.392 1.848 1.00 0.00 N ATOM 287 CA LYS A 16 -10.380 2.793 0.870 1.00 0.00 C ATOM 288 C LYS A 16 -11.578 1.856 0.992 1.00 0.00 C ATOM 289 O LYS A 16 -12.678 2.172 0.584 1.00 0.00 O ATOM 290 CB LYS A 16 -9.722 2.656 -0.504 1.00 0.00 C ATOM 291 CG LYS A 16 -9.361 4.043 -1.038 1.00 0.00 C ATOM 292 CD LYS A 16 -10.620 4.908 -1.102 1.00 0.00 C ATOM 293 CE LYS A 16 -10.633 5.698 -2.412 1.00 0.00 C ATOM 294 NZ LYS A 16 -11.432 6.919 -2.116 1.00 0.00 N ATOM 0 H LYS A 16 -8.612 1.769 1.481 1.00 0.00 H new ATOM 0 HA LYS A 16 -10.744 3.807 1.038 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -8.827 2.039 -0.430 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -10.399 2.154 -1.195 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -8.618 4.511 -0.392 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -8.914 3.958 -2.029 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -11.509 4.280 -1.035 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -10.648 5.591 -0.253 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -9.622 5.955 -2.728 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -11.082 5.118 -3.218 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -11.487 7.513 -2.968 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -12.391 6.644 -1.824 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -10.977 7.454 -1.349 1.00 0.00 H new ATOM 308 N LYS A 17 -11.365 0.706 1.560 1.00 0.00 N ATOM 309 CA LYS A 17 -12.480 -0.268 1.726 1.00 0.00 C ATOM 310 C LYS A 17 -13.254 0.030 3.009 1.00 0.00 C ATOM 311 O LYS A 17 -14.181 0.816 3.022 1.00 0.00 O ATOM 312 CB LYS A 17 -11.804 -1.637 1.804 1.00 0.00 C ATOM 313 CG LYS A 17 -11.213 -1.993 0.439 1.00 0.00 C ATOM 314 CD LYS A 17 -12.213 -2.845 -0.344 1.00 0.00 C ATOM 315 CE LYS A 17 -12.282 -4.245 0.269 1.00 0.00 C ATOM 316 NZ LYS A 17 -12.731 -5.128 -0.842 1.00 0.00 N ATOM 0 H LYS A 17 -10.462 0.395 1.919 1.00 0.00 H new ATOM 0 HA LYS A 17 -13.198 -0.219 0.908 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -11.019 -1.624 2.560 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -12.527 -2.394 2.108 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -10.980 -1.084 -0.116 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -10.277 -2.537 0.567 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -13.198 -2.379 -0.324 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -11.912 -2.909 -1.390 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -11.311 -4.556 0.653 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -12.980 -4.276 1.105 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -12.803 -6.107 -0.500 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -13.661 -4.811 -1.183 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -12.043 -5.083 -1.621 1.00 0.00 H new ATOM 330 N PHE A 18 -12.880 -0.596 4.085 1.00 0.00 N ATOM 331 CA PHE A 18 -13.590 -0.358 5.375 1.00 0.00 C ATOM 332 C PHE A 18 -12.582 -0.041 6.482 1.00 0.00 C ATOM 333 O PHE A 18 -12.666 -0.570 7.573 1.00 0.00 O ATOM 334 CB PHE A 18 -14.322 -1.667 5.672 1.00 0.00 C ATOM 335 CG PHE A 18 -15.742 -1.364 6.082 1.00 0.00 C ATOM 336 CD1 PHE A 18 -16.665 -0.914 5.130 1.00 0.00 C ATOM 337 CD2 PHE A 18 -16.136 -1.530 7.415 1.00 0.00 C ATOM 338 CE1 PHE A 18 -17.981 -0.631 5.511 1.00 0.00 C ATOM 339 CE2 PHE A 18 -17.452 -1.246 7.796 1.00 0.00 C ATOM 340 CZ PHE A 18 -18.375 -0.796 6.844 1.00 0.00 C ATOM 0 H PHE A 18 -12.111 -1.265 4.131 1.00 0.00 H new ATOM 0 HA PHE A 18 -14.276 0.487 5.320 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -14.315 -2.309 4.791 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -13.810 -2.211 6.466 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -16.361 -0.785 4.102 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -15.424 -1.877 8.149 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -18.693 -0.285 4.776 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -17.756 -1.374 8.824 1.00 0.00 H new ATOM 0 HZ PHE A 18 -19.391 -0.576 7.138 1.00 0.00 H new HETATM 350 N NH2 A 19 -11.623 0.811 6.245 1.00 0.00 N TER 353 NH2 A 19