USER MOD reduce.3.24.130724 H: found=0, std=0, add=188, rem=0, adj=5 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+ 150:sc= -0.539 (180deg=-2.94!) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ -141:sc= -0.597 (180deg=-3.38!) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 144:sc= -0.253 (180deg=-1.52!) USER MOD Single : A 13 HIS : no HD1:sc= -1.6! C(o=-1.6!,f=-4.6!) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 148:sc= 0.231 (180deg=0.0395) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -13.869 -2.623 5.703 1.00 0.00 N ATOM 2 CA LYS A 1 -13.243 -2.980 4.397 1.00 0.00 C ATOM 3 C LYS A 1 -12.933 -1.713 3.596 1.00 0.00 C ATOM 4 O LYS A 1 -13.797 -0.892 3.356 1.00 0.00 O ATOM 5 CB LYS A 1 -14.288 -3.827 3.670 1.00 0.00 C ATOM 6 CG LYS A 1 -13.849 -5.294 3.673 1.00 0.00 C ATOM 7 CD LYS A 1 -14.893 -6.143 2.943 1.00 0.00 C ATOM 8 CE LYS A 1 -14.520 -6.256 1.462 1.00 0.00 C ATOM 9 NZ LYS A 1 -13.121 -6.776 1.448 1.00 0.00 N ATOM 0 H1 LYS A 1 -14.075 -3.491 6.238 1.00 0.00 H new ATOM 0 H2 LYS A 1 -13.216 -2.026 6.249 1.00 0.00 H new ATOM 0 H3 LYS A 1 -14.753 -2.103 5.533 1.00 0.00 H new ATOM 0 HA LYS A 1 -12.303 -3.516 4.526 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -15.257 -3.726 4.158 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -14.408 -3.475 2.646 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -12.879 -5.395 3.187 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -13.730 -5.647 4.698 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -14.947 -7.135 3.391 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -15.880 -5.692 3.046 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -15.196 -6.931 0.936 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -14.585 -5.288 0.965 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -12.969 -7.341 0.588 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -12.454 -5.978 1.461 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -12.964 -7.372 2.286 1.00 0.00 H new ATOM 25 N TRP A 2 -11.711 -1.552 3.174 1.00 0.00 N ATOM 26 CA TRP A 2 -11.354 -0.342 2.381 1.00 0.00 C ATOM 27 C TRP A 2 -10.457 -0.731 1.206 1.00 0.00 C ATOM 28 O TRP A 2 -10.369 -1.886 0.836 1.00 0.00 O ATOM 29 CB TRP A 2 -10.613 0.586 3.347 1.00 0.00 C ATOM 30 CG TRP A 2 -9.598 -0.178 4.140 1.00 0.00 C ATOM 31 CD1 TRP A 2 -8.930 -1.276 3.713 1.00 0.00 C ATOM 32 CD2 TRP A 2 -9.118 0.091 5.491 1.00 0.00 C ATOM 33 NE1 TRP A 2 -8.075 -1.697 4.716 1.00 0.00 N ATOM 34 CE2 TRP A 2 -8.154 -0.887 5.831 1.00 0.00 C ATOM 35 CE3 TRP A 2 -9.424 1.079 6.445 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -7.515 -0.884 7.071 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -8.783 1.085 7.695 1.00 0.00 C ATOM 38 CH2 TRP A 2 -7.830 0.105 8.007 1.00 0.00 C ATOM 0 H TRP A 2 -10.945 -2.204 3.343 1.00 0.00 H new ATOM 0 HA TRP A 2 -12.235 0.146 1.963 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -10.121 1.383 2.789 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -11.325 1.062 4.021 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -9.046 -1.746 2.748 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -7.461 -2.508 4.641 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -10.157 1.838 6.215 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -6.782 -1.641 7.306 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -9.026 1.848 8.419 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -7.340 0.114 8.969 1.00 0.00 H new ATOM 49 N LYS A 3 -9.792 0.220 0.614 1.00 0.00 N ATOM 50 CA LYS A 3 -8.905 -0.107 -0.536 1.00 0.00 C ATOM 51 C LYS A 3 -7.635 0.744 -0.486 1.00 0.00 C ATOM 52 O LYS A 3 -6.852 0.762 -1.416 1.00 0.00 O ATOM 53 CB LYS A 3 -9.730 0.218 -1.780 1.00 0.00 C ATOM 54 CG LYS A 3 -10.232 -1.084 -2.407 1.00 0.00 C ATOM 55 CD LYS A 3 -11.751 -1.181 -2.248 1.00 0.00 C ATOM 56 CE LYS A 3 -12.430 -0.199 -3.205 1.00 0.00 C ATOM 57 NZ LYS A 3 -13.755 -0.809 -3.506 1.00 0.00 N ATOM 0 H LYS A 3 -9.824 1.206 0.875 1.00 0.00 H new ATOM 0 HA LYS A 3 -8.583 -1.148 -0.526 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -10.573 0.856 -1.515 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -9.124 0.771 -2.498 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -9.964 -1.117 -3.463 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -9.751 -1.938 -1.929 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -12.085 -2.198 -2.457 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -12.034 -0.957 -1.220 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -12.543 0.784 -2.748 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -11.843 -0.063 -4.113 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -14.281 -0.193 -4.158 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -13.616 -1.741 -3.947 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -14.294 -0.920 -2.624 1.00 0.00 H new ATOM 71 N LEU A 4 -7.416 1.444 0.594 1.00 0.00 N ATOM 72 CA LEU A 4 -6.188 2.281 0.694 1.00 0.00 C ATOM 73 C LEU A 4 -4.958 1.407 0.465 1.00 0.00 C ATOM 74 O LEU A 4 -3.888 1.882 0.138 1.00 0.00 O ATOM 75 CB LEU A 4 -6.210 2.872 2.112 1.00 0.00 C ATOM 76 CG LEU A 4 -5.807 1.816 3.150 1.00 0.00 C ATOM 77 CD1 LEU A 4 -4.997 2.487 4.261 1.00 0.00 C ATOM 78 CD2 LEU A 4 -7.063 1.184 3.756 1.00 0.00 C ATOM 0 H LEU A 4 -8.031 1.472 1.407 1.00 0.00 H new ATOM 0 HA LEU A 4 -6.153 3.074 -0.053 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -5.529 3.721 2.167 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -7.208 3.248 2.338 1.00 0.00 H new ATOM 0 HG LEU A 4 -5.208 1.043 2.668 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -4.708 1.741 5.002 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -4.102 2.942 3.835 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -5.603 3.257 4.739 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -6.774 0.434 4.493 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -7.662 1.956 4.239 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -7.649 0.711 2.968 1.00 0.00 H new ATOM 90 N PHE A 5 -5.121 0.127 0.620 1.00 0.00 N ATOM 91 CA PHE A 5 -3.988 -0.815 0.402 1.00 0.00 C ATOM 92 C PHE A 5 -3.628 -0.855 -1.086 1.00 0.00 C ATOM 93 O PHE A 5 -2.660 -1.469 -1.488 1.00 0.00 O ATOM 94 CB PHE A 5 -4.522 -2.171 0.867 1.00 0.00 C ATOM 95 CG PHE A 5 -3.377 -3.049 1.319 1.00 0.00 C ATOM 96 CD1 PHE A 5 -2.621 -2.691 2.442 1.00 0.00 C ATOM 97 CD2 PHE A 5 -3.074 -4.223 0.619 1.00 0.00 C ATOM 98 CE1 PHE A 5 -1.563 -3.505 2.863 1.00 0.00 C ATOM 99 CE2 PHE A 5 -2.016 -5.038 1.041 1.00 0.00 C ATOM 100 CZ PHE A 5 -1.260 -4.678 2.163 1.00 0.00 C ATOM 0 H PHE A 5 -6.000 -0.314 0.891 1.00 0.00 H new ATOM 0 HA PHE A 5 -3.085 -0.526 0.940 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -5.229 -2.032 1.685 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -5.064 -2.656 0.055 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -2.854 -1.786 2.984 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -3.657 -4.500 -0.247 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -0.980 -3.227 3.729 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -1.783 -5.944 0.501 1.00 0.00 H new ATOM 0 HZ PHE A 5 -0.443 -5.305 2.488 1.00 0.00 H new ATOM 110 N LYS A 6 -4.406 -0.200 -1.904 1.00 0.00 N ATOM 111 CA LYS A 6 -4.121 -0.187 -3.368 1.00 0.00 C ATOM 112 C LYS A 6 -3.680 1.213 -3.798 1.00 0.00 C ATOM 113 O LYS A 6 -2.961 1.385 -4.762 1.00 0.00 O ATOM 114 CB LYS A 6 -5.447 -0.581 -4.030 1.00 0.00 C ATOM 115 CG LYS A 6 -5.482 -0.091 -5.480 1.00 0.00 C ATOM 116 CD LYS A 6 -4.489 -0.899 -6.318 1.00 0.00 C ATOM 117 CE LYS A 6 -5.026 -1.055 -7.743 1.00 0.00 C ATOM 118 NZ LYS A 6 -6.406 -1.592 -7.578 1.00 0.00 N ATOM 0 H LYS A 6 -5.231 0.329 -1.620 1.00 0.00 H new ATOM 0 HA LYS A 6 -3.317 -0.867 -3.649 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -5.568 -1.664 -4.002 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -6.281 -0.152 -3.474 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -6.488 -0.198 -5.886 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -5.232 0.969 -5.523 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -3.521 -0.398 -6.336 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -4.332 -1.880 -5.869 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -5.034 -0.100 -8.268 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -4.405 -1.735 -8.327 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -6.594 -2.300 -8.317 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -6.496 -2.036 -6.642 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -7.093 -0.815 -7.660 1.00 0.00 H new ATOM 132 N LYS A 7 -4.105 2.208 -3.080 1.00 0.00 N ATOM 133 CA LYS A 7 -3.712 3.606 -3.429 1.00 0.00 C ATOM 134 C LYS A 7 -2.274 3.869 -2.986 1.00 0.00 C ATOM 135 O LYS A 7 -1.670 4.863 -3.342 1.00 0.00 O ATOM 136 CB LYS A 7 -4.674 4.510 -2.654 1.00 0.00 C ATOM 137 CG LYS A 7 -6.103 3.980 -2.774 1.00 0.00 C ATOM 138 CD LYS A 7 -7.071 5.022 -2.209 1.00 0.00 C ATOM 139 CE LYS A 7 -8.207 5.266 -3.204 1.00 0.00 C ATOM 140 NZ LYS A 7 -8.234 6.743 -3.397 1.00 0.00 N ATOM 0 H LYS A 7 -4.709 2.119 -2.263 1.00 0.00 H new ATOM 0 HA LYS A 7 -3.764 3.787 -4.503 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -4.380 4.553 -1.605 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -4.621 5.527 -3.041 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -6.341 3.772 -3.817 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -6.203 3.040 -2.231 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -7.476 4.677 -1.258 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -6.542 5.954 -2.011 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -8.026 4.747 -4.146 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -9.158 4.900 -2.816 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -8.989 6.992 -4.068 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -8.414 7.209 -2.485 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -7.318 7.061 -3.773 1.00 0.00 H new ATOM 154 N ILE A 8 -1.728 2.984 -2.206 1.00 0.00 N ATOM 155 CA ILE A 8 -0.328 3.168 -1.721 1.00 0.00 C ATOM 156 C ILE A 8 0.600 3.507 -2.892 1.00 0.00 C ATOM 157 O ILE A 8 0.519 2.906 -3.946 1.00 0.00 O ATOM 158 CB ILE A 8 0.053 1.824 -1.095 1.00 0.00 C ATOM 159 CG1 ILE A 8 1.573 1.754 -0.925 1.00 0.00 C ATOM 160 CG2 ILE A 8 -0.413 0.682 -1.999 1.00 0.00 C ATOM 161 CD1 ILE A 8 1.930 0.595 0.008 1.00 0.00 C ATOM 0 H ILE A 8 -2.190 2.135 -1.879 1.00 0.00 H new ATOM 0 HA ILE A 8 -0.241 3.987 -1.007 1.00 0.00 H new ATOM 0 HB ILE A 8 -0.428 1.730 -0.121 1.00 0.00 H new ATOM 0 HG12 ILE A 8 2.052 1.615 -1.894 1.00 0.00 H new ATOM 0 HG13 ILE A 8 1.947 2.692 -0.516 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -0.140 -0.273 -1.549 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -1.495 0.730 -2.118 1.00 0.00 H new ATOM 0 HG23 ILE A 8 0.063 0.773 -2.975 1.00 0.00 H new ATOM 0 HD11 ILE A 8 3.012 0.545 0.129 1.00 0.00 H new ATOM 0 HD12 ILE A 8 1.463 0.753 0.980 1.00 0.00 H new ATOM 0 HD13 ILE A 8 1.569 -0.341 -0.419 1.00 0.00 H new ATOM 173 N PRO A 9 1.453 4.470 -2.666 1.00 0.00 N ATOM 174 CA PRO A 9 2.407 4.902 -3.715 1.00 0.00 C ATOM 175 C PRO A 9 3.547 3.887 -3.845 1.00 0.00 C ATOM 176 O PRO A 9 3.918 3.236 -2.888 1.00 0.00 O ATOM 177 CB PRO A 9 2.926 6.239 -3.194 1.00 0.00 C ATOM 178 CG PRO A 9 2.753 6.175 -1.708 1.00 0.00 C ATOM 179 CD PRO A 9 1.606 5.237 -1.425 1.00 0.00 C ATOM 0 HA PRO A 9 1.955 4.982 -4.704 1.00 0.00 H new ATOM 0 HB2 PRO A 9 3.972 6.387 -3.463 1.00 0.00 H new ATOM 0 HB3 PRO A 9 2.366 7.072 -3.620 1.00 0.00 H new ATOM 0 HG2 PRO A 9 3.666 5.819 -1.231 1.00 0.00 H new ATOM 0 HG3 PRO A 9 2.547 7.166 -1.303 1.00 0.00 H new ATOM 0 HD2 PRO A 9 1.824 4.586 -0.579 1.00 0.00 H new ATOM 0 HD3 PRO A 9 0.695 5.784 -1.180 1.00 0.00 H new ATOM 187 N LYS A 10 4.107 3.744 -5.017 1.00 0.00 N ATOM 188 CA LYS A 10 5.221 2.766 -5.191 1.00 0.00 C ATOM 189 C LYS A 10 6.313 3.031 -4.159 1.00 0.00 C ATOM 190 O LYS A 10 7.027 2.140 -3.745 1.00 0.00 O ATOM 191 CB LYS A 10 5.744 2.993 -6.610 1.00 0.00 C ATOM 192 CG LYS A 10 5.522 1.729 -7.444 1.00 0.00 C ATOM 193 CD LYS A 10 6.816 0.915 -7.493 1.00 0.00 C ATOM 194 CE LYS A 10 6.555 -0.494 -6.956 1.00 0.00 C ATOM 195 NZ LYS A 10 5.452 -1.033 -7.800 1.00 0.00 N ATOM 0 H LYS A 10 3.843 4.259 -5.857 1.00 0.00 H new ATOM 0 HA LYS A 10 4.893 1.736 -5.049 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.230 3.838 -7.068 1.00 0.00 H new ATOM 0 HB3 LYS A 10 6.805 3.242 -6.583 1.00 0.00 H new ATOM 0 HG2 LYS A 10 4.720 1.131 -7.011 1.00 0.00 H new ATOM 0 HG3 LYS A 10 5.210 1.997 -8.453 1.00 0.00 H new ATOM 0 HD2 LYS A 10 7.186 0.862 -8.517 1.00 0.00 H new ATOM 0 HD3 LYS A 10 7.588 1.404 -6.900 1.00 0.00 H new ATOM 0 HE2 LYS A 10 7.447 -1.115 -7.030 1.00 0.00 H new ATOM 0 HE3 LYS A 10 6.270 -0.469 -5.904 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 5.600 -2.050 -7.957 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 4.542 -0.886 -7.318 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 5.442 -0.539 -8.715 1.00 0.00 H new ATOM 209 N PHE A 11 6.432 4.251 -3.733 1.00 0.00 N ATOM 210 CA PHE A 11 7.463 4.591 -2.712 1.00 0.00 C ATOM 211 C PHE A 11 7.175 3.817 -1.434 1.00 0.00 C ATOM 212 O PHE A 11 8.028 3.156 -0.875 1.00 0.00 O ATOM 213 CB PHE A 11 7.314 6.098 -2.484 1.00 0.00 C ATOM 214 CG PHE A 11 8.104 6.520 -1.266 1.00 0.00 C ATOM 215 CD1 PHE A 11 9.137 5.710 -0.780 1.00 0.00 C ATOM 216 CD2 PHE A 11 7.800 7.726 -0.622 1.00 0.00 C ATOM 217 CE1 PHE A 11 9.865 6.104 0.349 1.00 0.00 C ATOM 218 CE2 PHE A 11 8.527 8.120 0.507 1.00 0.00 C ATOM 219 CZ PHE A 11 9.560 7.309 0.992 1.00 0.00 C ATOM 0 H PHE A 11 5.859 5.034 -4.047 1.00 0.00 H new ATOM 0 HA PHE A 11 8.475 4.335 -3.026 1.00 0.00 H new ATOM 0 HB2 PHE A 11 7.664 6.643 -3.361 1.00 0.00 H new ATOM 0 HB3 PHE A 11 6.262 6.351 -2.351 1.00 0.00 H new ATOM 0 HD1 PHE A 11 9.373 4.780 -1.276 1.00 0.00 H new ATOM 0 HD2 PHE A 11 7.004 8.352 -0.997 1.00 0.00 H new ATOM 0 HE1 PHE A 11 10.662 5.478 0.724 1.00 0.00 H new ATOM 0 HE2 PHE A 11 8.291 9.049 1.004 1.00 0.00 H new ATOM 0 HZ PHE A 11 10.122 7.613 1.863 1.00 0.00 H new ATOM 229 N LEU A 12 5.965 3.890 -0.986 1.00 0.00 N ATOM 230 CA LEU A 12 5.572 3.156 0.247 1.00 0.00 C ATOM 231 C LEU A 12 5.175 1.727 -0.115 1.00 0.00 C ATOM 232 O LEU A 12 5.066 0.864 0.732 1.00 0.00 O ATOM 233 CB LEU A 12 4.378 3.926 0.810 1.00 0.00 C ATOM 234 CG LEU A 12 4.272 3.680 2.315 1.00 0.00 C ATOM 235 CD1 LEU A 12 4.052 5.011 3.034 1.00 0.00 C ATOM 236 CD2 LEU A 12 3.087 2.752 2.595 1.00 0.00 C ATOM 0 H LEU A 12 5.218 4.431 -1.422 1.00 0.00 H new ATOM 0 HA LEU A 12 6.382 3.092 0.974 1.00 0.00 H new ATOM 0 HB2 LEU A 12 4.494 4.992 0.613 1.00 0.00 H new ATOM 0 HB3 LEU A 12 3.461 3.608 0.314 1.00 0.00 H new ATOM 0 HG LEU A 12 5.192 3.219 2.674 1.00 0.00 H new ATOM 0 HD11 LEU A 12 3.976 4.837 4.107 1.00 0.00 H new ATOM 0 HD12 LEU A 12 4.892 5.676 2.833 1.00 0.00 H new ATOM 0 HD13 LEU A 12 3.131 5.470 2.675 1.00 0.00 H new ATOM 0 HD21 LEU A 12 3.009 2.575 3.668 1.00 0.00 H new ATOM 0 HD22 LEU A 12 2.168 3.216 2.236 1.00 0.00 H new ATOM 0 HD23 LEU A 12 3.239 1.803 2.081 1.00 0.00 H new ATOM 248 N HIS A 13 4.969 1.474 -1.375 1.00 0.00 N ATOM 249 CA HIS A 13 4.590 0.102 -1.810 1.00 0.00 C ATOM 250 C HIS A 13 5.781 -0.832 -1.650 1.00 0.00 C ATOM 251 O HIS A 13 5.728 -1.820 -0.943 1.00 0.00 O ATOM 252 CB HIS A 13 4.202 0.243 -3.281 1.00 0.00 C ATOM 253 CG HIS A 13 3.192 -0.814 -3.629 1.00 0.00 C ATOM 254 ND1 HIS A 13 1.831 -0.554 -3.654 1.00 0.00 N ATOM 255 CD2 HIS A 13 3.327 -2.140 -3.961 1.00 0.00 C ATOM 256 CE1 HIS A 13 1.206 -1.697 -3.989 1.00 0.00 C ATOM 257 NE2 HIS A 13 2.072 -2.696 -4.187 1.00 0.00 N ATOM 0 H HIS A 13 5.047 2.160 -2.126 1.00 0.00 H new ATOM 0 HA HIS A 13 3.774 -0.315 -1.221 1.00 0.00 H new ATOM 0 HB2 HIS A 13 3.788 1.234 -3.467 1.00 0.00 H new ATOM 0 HB3 HIS A 13 5.084 0.142 -3.913 1.00 0.00 H new ATOM 0 HD2 HIS A 13 4.265 -2.670 -4.035 1.00 0.00 H new ATOM 0 HE1 HIS A 13 0.135 -1.796 -4.086 1.00 0.00 H new ATOM 0 HE2 HIS A 13 1.859 -3.659 -4.448 1.00 0.00 H new ATOM 265 N SER A 14 6.857 -0.513 -2.292 1.00 0.00 N ATOM 266 CA SER A 14 8.073 -1.362 -2.176 1.00 0.00 C ATOM 267 C SER A 14 8.516 -1.403 -0.718 1.00 0.00 C ATOM 268 O SER A 14 9.202 -2.308 -0.286 1.00 0.00 O ATOM 269 CB SER A 14 9.126 -0.684 -3.050 1.00 0.00 C ATOM 270 OG SER A 14 8.954 -1.101 -4.399 1.00 0.00 O ATOM 0 H SER A 14 6.953 0.303 -2.897 1.00 0.00 H new ATOM 0 HA SER A 14 7.904 -2.390 -2.495 1.00 0.00 H new ATOM 0 HB2 SER A 14 9.033 0.400 -2.977 1.00 0.00 H new ATOM 0 HB3 SER A 14 10.126 -0.942 -2.702 1.00 0.00 H new ATOM 0 HG SER A 14 9.627 -0.667 -4.964 1.00 0.00 H new ATOM 276 N ALA A 15 8.102 -0.437 0.049 1.00 0.00 N ATOM 277 CA ALA A 15 8.471 -0.426 1.491 1.00 0.00 C ATOM 278 C ALA A 15 7.608 -1.446 2.233 1.00 0.00 C ATOM 279 O ALA A 15 7.866 -1.791 3.370 1.00 0.00 O ATOM 280 CB ALA A 15 8.178 0.995 1.977 1.00 0.00 C ATOM 0 H ALA A 15 7.524 0.345 -0.259 1.00 0.00 H new ATOM 0 HA ALA A 15 9.514 -0.690 1.663 1.00 0.00 H new ATOM 0 HB1 ALA A 15 8.427 1.076 3.035 1.00 0.00 H new ATOM 0 HB2 ALA A 15 8.777 1.705 1.407 1.00 0.00 H new ATOM 0 HB3 ALA A 15 7.120 1.217 1.835 1.00 0.00 H new ATOM 286 N LYS A 16 6.591 -1.938 1.583 1.00 0.00 N ATOM 287 CA LYS A 16 5.704 -2.948 2.222 1.00 0.00 C ATOM 288 C LYS A 16 6.312 -4.334 2.055 1.00 0.00 C ATOM 289 O LYS A 16 6.283 -5.159 2.947 1.00 0.00 O ATOM 290 CB LYS A 16 4.375 -2.840 1.470 1.00 0.00 C ATOM 291 CG LYS A 16 3.402 -3.899 1.991 1.00 0.00 C ATOM 292 CD LYS A 16 1.966 -3.480 1.666 1.00 0.00 C ATOM 293 CE LYS A 16 1.464 -4.271 0.455 1.00 0.00 C ATOM 294 NZ LYS A 16 0.560 -3.335 -0.274 1.00 0.00 N ATOM 0 H LYS A 16 6.335 -1.682 0.630 1.00 0.00 H new ATOM 0 HA LYS A 16 5.572 -2.781 3.291 1.00 0.00 H new ATOM 0 HB2 LYS A 16 3.950 -1.845 1.603 1.00 0.00 H new ATOM 0 HB3 LYS A 16 4.538 -2.977 0.401 1.00 0.00 H new ATOM 0 HG2 LYS A 16 3.622 -4.865 1.536 1.00 0.00 H new ATOM 0 HG3 LYS A 16 3.522 -4.019 3.068 1.00 0.00 H new ATOM 0 HD2 LYS A 16 1.320 -3.661 2.525 1.00 0.00 H new ATOM 0 HD3 LYS A 16 1.926 -2.411 1.457 1.00 0.00 H new ATOM 0 HE2 LYS A 16 2.292 -4.591 -0.177 1.00 0.00 H new ATOM 0 HE3 LYS A 16 0.933 -5.171 0.765 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 0.607 -3.531 -1.294 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -0.416 -3.465 0.060 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 0.859 -2.355 -0.096 1.00 0.00 H new ATOM 308 N LYS A 17 6.873 -4.583 0.914 1.00 0.00 N ATOM 309 CA LYS A 17 7.505 -5.908 0.663 1.00 0.00 C ATOM 310 C LYS A 17 8.948 -5.903 1.179 1.00 0.00 C ATOM 311 O LYS A 17 9.591 -6.930 1.279 1.00 0.00 O ATOM 312 CB LYS A 17 7.445 -6.095 -0.860 1.00 0.00 C ATOM 313 CG LYS A 17 8.646 -5.425 -1.535 1.00 0.00 C ATOM 314 CD LYS A 17 9.636 -6.499 -1.994 1.00 0.00 C ATOM 315 CE LYS A 17 11.031 -5.884 -2.150 1.00 0.00 C ATOM 316 NZ LYS A 17 11.916 -7.012 -2.565 1.00 0.00 N ATOM 0 H LYS A 17 6.924 -3.925 0.136 1.00 0.00 H new ATOM 0 HA LYS A 17 6.999 -6.724 1.178 1.00 0.00 H new ATOM 0 HB2 LYS A 17 7.432 -7.158 -1.101 1.00 0.00 H new ATOM 0 HB3 LYS A 17 6.519 -5.669 -1.248 1.00 0.00 H new ATOM 0 HG2 LYS A 17 8.314 -4.832 -2.388 1.00 0.00 H new ATOM 0 HG3 LYS A 17 9.132 -4.740 -0.840 1.00 0.00 H new ATOM 0 HD2 LYS A 17 9.666 -7.313 -1.270 1.00 0.00 H new ATOM 0 HD3 LYS A 17 9.309 -6.927 -2.941 1.00 0.00 H new ATOM 0 HE2 LYS A 17 11.029 -5.090 -2.897 1.00 0.00 H new ATOM 0 HE3 LYS A 17 11.372 -5.441 -1.214 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 12.888 -6.663 -2.690 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 11.905 -7.750 -1.832 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 11.573 -7.410 -3.462 1.00 0.00 H new ATOM 330 N PHE A 18 9.453 -4.748 1.510 1.00 0.00 N ATOM 331 CA PHE A 18 10.848 -4.655 2.025 1.00 0.00 C ATOM 332 C PHE A 18 10.859 -3.981 3.400 1.00 0.00 C ATOM 333 O PHE A 18 11.252 -4.576 4.383 1.00 0.00 O ATOM 334 CB PHE A 18 11.593 -3.795 1.002 1.00 0.00 C ATOM 335 CG PHE A 18 13.064 -4.128 1.047 1.00 0.00 C ATOM 336 CD1 PHE A 18 13.485 -5.449 0.863 1.00 0.00 C ATOM 337 CD2 PHE A 18 14.007 -3.118 1.277 1.00 0.00 C ATOM 338 CE1 PHE A 18 14.848 -5.763 0.908 1.00 0.00 C ATOM 339 CE2 PHE A 18 15.371 -3.432 1.321 1.00 0.00 C ATOM 340 CZ PHE A 18 15.792 -4.755 1.137 1.00 0.00 C ATOM 0 H PHE A 18 8.957 -3.859 1.446 1.00 0.00 H new ATOM 0 HA PHE A 18 11.309 -5.635 2.146 1.00 0.00 H new ATOM 0 HB2 PHE A 18 11.198 -3.975 0.002 1.00 0.00 H new ATOM 0 HB3 PHE A 18 11.441 -2.738 1.219 1.00 0.00 H new ATOM 0 HD1 PHE A 18 12.758 -6.227 0.686 1.00 0.00 H new ATOM 0 HD2 PHE A 18 13.682 -2.098 1.420 1.00 0.00 H new ATOM 0 HE1 PHE A 18 15.172 -6.783 0.766 1.00 0.00 H new ATOM 0 HE2 PHE A 18 16.099 -2.654 1.497 1.00 0.00 H new ATOM 0 HZ PHE A 18 16.844 -4.997 1.172 1.00 0.00 H new HETATM 350 N NH2 A 19 10.439 -2.750 3.510 1.00 0.00 N TER 353 NH2 A 19