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+ -159:sc= -0.154 (180deg=-0.826) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ -149:sc= -0.321 (180deg=-0.684) USER MOD Single : A 6 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.00501) 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 X(o=0,f=-0.0072) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ -146:sc= -1.79 (180deg=-4.05!) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 13.745 -0.578 6.935 1.00 0.00 N ATOM 2 CA LYS A 1 14.750 -0.195 5.901 1.00 0.00 C ATOM 3 C LYS A 1 14.076 0.619 4.792 1.00 0.00 C ATOM 4 O LYS A 1 14.271 1.813 4.682 1.00 0.00 O ATOM 5 CB LYS A 1 15.284 -1.520 5.352 1.00 0.00 C ATOM 6 CG LYS A 1 16.567 -1.902 6.093 1.00 0.00 C ATOM 7 CD LYS A 1 16.213 -2.534 7.441 1.00 0.00 C ATOM 8 CE LYS A 1 17.074 -3.780 7.664 1.00 0.00 C ATOM 9 NZ LYS A 1 16.274 -4.906 7.108 1.00 0.00 N ATOM 0 H1 LYS A 1 14.232 -0.803 7.826 1.00 0.00 H new ATOM 0 H2 LYS A 1 13.087 0.213 7.090 1.00 0.00 H new ATOM 0 H3 LYS A 1 13.214 -1.411 6.611 1.00 0.00 H new ATOM 0 HA LYS A 1 15.550 0.423 6.309 1.00 0.00 H new ATOM 0 HB2 LYS A 1 14.536 -2.303 5.472 1.00 0.00 H new ATOM 0 HB3 LYS A 1 15.482 -1.430 4.284 1.00 0.00 H new ATOM 0 HG2 LYS A 1 17.150 -2.601 5.494 1.00 0.00 H new ATOM 0 HG3 LYS A 1 17.187 -1.019 6.246 1.00 0.00 H new ATOM 0 HD2 LYS A 1 16.378 -1.817 8.245 1.00 0.00 H new ATOM 0 HD3 LYS A 1 15.156 -2.801 7.463 1.00 0.00 H new ATOM 0 HE2 LYS A 1 18.035 -3.691 7.158 1.00 0.00 H new ATOM 0 HE3 LYS A 1 17.284 -3.930 8.723 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 16.800 -5.796 7.224 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 15.367 -4.971 7.614 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 16.095 -4.739 6.097 1.00 0.00 H new ATOM 25 N TRP A 2 13.283 -0.015 3.972 1.00 0.00 N ATOM 26 CA TRP A 2 12.598 0.730 2.876 1.00 0.00 C ATOM 27 C TRP A 2 11.256 1.279 3.372 1.00 0.00 C ATOM 28 O TRP A 2 10.904 1.131 4.526 1.00 0.00 O ATOM 29 CB TRP A 2 12.387 -0.296 1.762 1.00 0.00 C ATOM 30 CG TRP A 2 13.207 0.092 0.572 1.00 0.00 C ATOM 31 CD1 TRP A 2 13.197 1.311 -0.014 1.00 0.00 C ATOM 32 CD2 TRP A 2 14.155 -0.717 -0.182 1.00 0.00 C ATOM 33 NE1 TRP A 2 14.078 1.301 -1.081 1.00 0.00 N ATOM 34 CE2 TRP A 2 14.693 0.074 -1.225 1.00 0.00 C ATOM 35 CE3 TRP A 2 14.596 -2.047 -0.064 1.00 0.00 C ATOM 36 CZ2 TRP A 2 15.634 -0.437 -2.120 1.00 0.00 C ATOM 37 CZ3 TRP A 2 15.544 -2.564 -0.962 1.00 0.00 C ATOM 38 CH2 TRP A 2 16.062 -1.760 -1.988 1.00 0.00 C ATOM 0 H TRP A 2 13.080 -1.014 4.013 1.00 0.00 H new ATOM 0 HA TRP A 2 13.181 1.583 2.529 1.00 0.00 H new ATOM 0 HB2 TRP A 2 12.673 -1.289 2.107 1.00 0.00 H new ATOM 0 HB3 TRP A 2 11.332 -0.345 1.491 1.00 0.00 H new ATOM 0 HD1 TRP A 2 12.599 2.154 0.300 1.00 0.00 H new ATOM 0 HE1 TRP A 2 14.252 2.103 -1.687 1.00 0.00 H new ATOM 0 HE3 TRP A 2 14.203 -2.675 0.722 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 16.028 0.186 -2.909 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 15.876 -3.587 -0.862 1.00 0.00 H new ATOM 0 HH2 TRP A 2 16.791 -2.163 -2.675 1.00 0.00 H new ATOM 49 N LYS A 3 10.509 1.919 2.514 1.00 0.00 N ATOM 50 CA LYS A 3 9.198 2.483 2.948 1.00 0.00 C ATOM 51 C LYS A 3 8.076 2.017 2.023 1.00 0.00 C ATOM 52 O LYS A 3 7.063 1.505 2.457 1.00 0.00 O ATOM 53 CB LYS A 3 9.374 4.000 2.859 1.00 0.00 C ATOM 54 CG LYS A 3 10.571 4.427 3.712 1.00 0.00 C ATOM 55 CD LYS A 3 11.282 5.605 3.043 1.00 0.00 C ATOM 56 CE LYS A 3 10.277 6.730 2.786 1.00 0.00 C ATOM 57 NZ LYS A 3 10.173 6.816 1.302 1.00 0.00 N ATOM 0 H LYS A 3 10.748 2.076 1.535 1.00 0.00 H new ATOM 0 HA LYS A 3 8.925 2.159 3.952 1.00 0.00 H new ATOM 0 HB2 LYS A 3 9.528 4.298 1.822 1.00 0.00 H new ATOM 0 HB3 LYS A 3 8.470 4.502 3.204 1.00 0.00 H new ATOM 0 HG2 LYS A 3 10.237 4.710 4.710 1.00 0.00 H new ATOM 0 HG3 LYS A 3 11.262 3.592 3.832 1.00 0.00 H new ATOM 0 HD2 LYS A 3 12.091 5.964 3.679 1.00 0.00 H new ATOM 0 HD3 LYS A 3 11.733 5.285 2.104 1.00 0.00 H new ATOM 0 HE2 LYS A 3 9.310 6.508 3.238 1.00 0.00 H new ATOM 0 HE3 LYS A 3 10.620 7.672 3.214 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 9.971 7.798 1.024 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 11.071 6.513 0.873 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 9.405 6.198 0.971 1.00 0.00 H new ATOM 71 N LEU A 4 8.253 2.198 0.754 1.00 0.00 N ATOM 72 CA LEU A 4 7.200 1.779 -0.217 1.00 0.00 C ATOM 73 C LEU A 4 6.791 0.333 0.034 1.00 0.00 C ATOM 74 O LEU A 4 5.702 -0.086 -0.304 1.00 0.00 O ATOM 75 CB LEU A 4 7.839 1.934 -1.598 1.00 0.00 C ATOM 76 CG LEU A 4 9.159 1.164 -1.642 1.00 0.00 C ATOM 77 CD1 LEU A 4 9.144 0.186 -2.817 1.00 0.00 C ATOM 78 CD2 LEU A 4 10.315 2.150 -1.820 1.00 0.00 C ATOM 0 H LEU A 4 9.083 2.620 0.337 1.00 0.00 H new ATOM 0 HA LEU A 4 6.295 2.379 -0.124 1.00 0.00 H new ATOM 0 HB2 LEU A 4 7.163 1.560 -2.367 1.00 0.00 H new ATOM 0 HB3 LEU A 4 8.014 2.988 -1.813 1.00 0.00 H new ATOM 0 HG LEU A 4 9.287 0.611 -0.711 1.00 0.00 H new ATOM 0 HD11 LEU A 4 10.086 -0.362 -2.846 1.00 0.00 H new ATOM 0 HD12 LEU A 4 8.319 -0.516 -2.695 1.00 0.00 H new ATOM 0 HD13 LEU A 4 9.016 0.738 -3.748 1.00 0.00 H new ATOM 0 HD21 LEU A 4 11.258 1.604 -1.852 1.00 0.00 H new ATOM 0 HD22 LEU A 4 10.183 2.701 -2.751 1.00 0.00 H new ATOM 0 HD23 LEU A 4 10.329 2.849 -0.984 1.00 0.00 H new ATOM 90 N PHE A 5 7.648 -0.422 0.637 1.00 0.00 N ATOM 91 CA PHE A 5 7.313 -1.841 0.932 1.00 0.00 C ATOM 92 C PHE A 5 6.315 -1.903 2.090 1.00 0.00 C ATOM 93 O PHE A 5 5.856 -2.960 2.476 1.00 0.00 O ATOM 94 CB PHE A 5 8.638 -2.472 1.342 1.00 0.00 C ATOM 95 CG PHE A 5 8.695 -3.917 0.890 1.00 0.00 C ATOM 96 CD1 PHE A 5 7.520 -4.597 0.540 1.00 0.00 C ATOM 97 CD2 PHE A 5 9.929 -4.577 0.821 1.00 0.00 C ATOM 98 CE1 PHE A 5 7.580 -5.933 0.122 1.00 0.00 C ATOM 99 CE2 PHE A 5 9.988 -5.913 0.403 1.00 0.00 C ATOM 100 CZ PHE A 5 8.815 -6.590 0.053 1.00 0.00 C ATOM 0 H PHE A 5 8.574 -0.122 0.943 1.00 0.00 H new ATOM 0 HA PHE A 5 6.859 -2.353 0.083 1.00 0.00 H new ATOM 0 HB2 PHE A 5 9.465 -1.914 0.904 1.00 0.00 H new ATOM 0 HB3 PHE A 5 8.755 -2.418 2.424 1.00 0.00 H new ATOM 0 HD1 PHE A 5 6.568 -4.091 0.593 1.00 0.00 H new ATOM 0 HD2 PHE A 5 10.836 -4.055 1.090 1.00 0.00 H new ATOM 0 HE1 PHE A 5 6.674 -6.456 -0.147 1.00 0.00 H new ATOM 0 HE2 PHE A 5 10.940 -6.421 0.351 1.00 0.00 H new ATOM 0 HZ PHE A 5 8.862 -7.619 -0.270 1.00 0.00 H new ATOM 110 N LYS A 6 5.989 -0.773 2.651 1.00 0.00 N ATOM 111 CA LYS A 6 5.031 -0.752 3.797 1.00 0.00 C ATOM 112 C LYS A 6 3.748 -0.012 3.417 1.00 0.00 C ATOM 113 O LYS A 6 2.813 0.064 4.190 1.00 0.00 O ATOM 114 CB LYS A 6 5.765 0.000 4.906 1.00 0.00 C ATOM 115 CG LYS A 6 5.667 -0.787 6.213 1.00 0.00 C ATOM 116 CD LYS A 6 5.680 0.187 7.393 1.00 0.00 C ATOM 117 CE LYS A 6 4.250 0.641 7.694 1.00 0.00 C ATOM 118 NZ LYS A 6 4.264 2.117 7.494 1.00 0.00 N ATOM 0 H LYS A 6 6.344 0.140 2.367 1.00 0.00 H new ATOM 0 HA LYS A 6 4.736 -1.757 4.100 1.00 0.00 H new ATOM 0 HB2 LYS A 6 6.811 0.141 4.633 1.00 0.00 H new ATOM 0 HB3 LYS A 6 5.332 0.992 5.034 1.00 0.00 H new ATOM 0 HG2 LYS A 6 4.752 -1.380 6.226 1.00 0.00 H new ATOM 0 HG3 LYS A 6 6.500 -1.485 6.294 1.00 0.00 H new ATOM 0 HD2 LYS A 6 6.113 -0.293 8.270 1.00 0.00 H new ATOM 0 HD3 LYS A 6 6.305 1.049 7.160 1.00 0.00 H new ATOM 0 HE2 LYS A 6 3.534 0.159 7.028 1.00 0.00 H new ATOM 0 HE3 LYS A 6 3.960 0.383 8.713 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 3.335 2.511 7.748 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 4.997 2.542 8.097 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 4.470 2.330 6.497 1.00 0.00 H new ATOM 132 N LYS A 7 3.692 0.536 2.238 1.00 0.00 N ATOM 133 CA LYS A 7 2.462 1.271 1.823 1.00 0.00 C ATOM 134 C LYS A 7 2.033 0.843 0.418 1.00 0.00 C ATOM 135 O LYS A 7 1.190 1.461 -0.201 1.00 0.00 O ATOM 136 CB LYS A 7 2.854 2.749 1.845 1.00 0.00 C ATOM 137 CG LYS A 7 4.004 2.994 0.866 1.00 0.00 C ATOM 138 CD LYS A 7 5.032 3.925 1.513 1.00 0.00 C ATOM 139 CE LYS A 7 4.544 5.372 1.420 1.00 0.00 C ATOM 140 NZ LYS A 7 5.620 6.180 2.060 1.00 0.00 N ATOM 0 H LYS A 7 4.439 0.509 1.545 1.00 0.00 H new ATOM 0 HA LYS A 7 1.618 1.067 2.482 1.00 0.00 H new ATOM 0 HB2 LYS A 7 1.997 3.366 1.576 1.00 0.00 H new ATOM 0 HB3 LYS A 7 3.153 3.041 2.852 1.00 0.00 H new ATOM 0 HG2 LYS A 7 4.473 2.048 0.595 1.00 0.00 H new ATOM 0 HG3 LYS A 7 3.624 3.437 -0.055 1.00 0.00 H new ATOM 0 HD2 LYS A 7 5.183 3.648 2.556 1.00 0.00 H new ATOM 0 HD3 LYS A 7 5.995 3.823 1.014 1.00 0.00 H new ATOM 0 HE2 LYS A 7 4.389 5.671 0.383 1.00 0.00 H new ATOM 0 HE3 LYS A 7 3.592 5.502 1.935 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 5.359 7.187 2.036 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 5.741 5.877 3.048 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 6.512 6.041 1.544 1.00 0.00 H new ATOM 154 N ILE A 8 2.607 -0.212 -0.089 1.00 0.00 N ATOM 155 CA ILE A 8 2.231 -0.680 -1.453 1.00 0.00 C ATOM 156 C ILE A 8 0.971 -1.564 -1.390 1.00 0.00 C ATOM 157 O ILE A 8 -0.009 -1.282 -2.048 1.00 0.00 O ATOM 158 CB ILE A 8 3.453 -1.465 -1.948 1.00 0.00 C ATOM 159 CG1 ILE A 8 4.442 -0.498 -2.603 1.00 0.00 C ATOM 160 CG2 ILE A 8 3.026 -2.520 -2.974 1.00 0.00 C ATOM 161 CD1 ILE A 8 5.829 -1.144 -2.646 1.00 0.00 C ATOM 0 H ILE A 8 3.320 -0.770 0.381 1.00 0.00 H new ATOM 0 HA ILE A 8 1.986 0.141 -2.127 1.00 0.00 H new ATOM 0 HB ILE A 8 3.922 -1.963 -1.100 1.00 0.00 H new ATOM 0 HG12 ILE A 8 4.112 -0.251 -3.612 1.00 0.00 H new ATOM 0 HG13 ILE A 8 4.481 0.436 -2.042 1.00 0.00 H new ATOM 0 HG21 ILE A 8 3.903 -3.070 -3.317 1.00 0.00 H new ATOM 0 HG22 ILE A 8 2.321 -3.212 -2.513 1.00 0.00 H new ATOM 0 HG23 ILE A 8 2.550 -2.030 -3.823 1.00 0.00 H new ATOM 0 HD11 ILE A 8 6.536 -0.458 -3.112 1.00 0.00 H new ATOM 0 HD12 ILE A 8 6.157 -1.369 -1.631 1.00 0.00 H new ATOM 0 HD13 ILE A 8 5.783 -2.066 -3.225 1.00 0.00 H new ATOM 173 N PRO A 9 1.036 -2.608 -0.602 1.00 0.00 N ATOM 174 CA PRO A 9 -0.124 -3.527 -0.466 1.00 0.00 C ATOM 175 C PRO A 9 -1.209 -2.896 0.414 1.00 0.00 C ATOM 176 O PRO A 9 -2.388 -2.985 0.127 1.00 0.00 O ATOM 177 CB PRO A 9 0.470 -4.751 0.222 1.00 0.00 C ATOM 178 CG PRO A 9 1.661 -4.237 0.967 1.00 0.00 C ATOM 179 CD PRO A 9 2.175 -3.036 0.218 1.00 0.00 C ATOM 0 HA PRO A 9 -0.597 -3.759 -1.420 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -0.250 -5.212 0.898 1.00 0.00 H new ATOM 0 HB3 PRO A 9 0.757 -5.512 -0.504 1.00 0.00 H new ATOM 0 HG2 PRO A 9 1.388 -3.966 1.987 1.00 0.00 H new ATOM 0 HG3 PRO A 9 2.431 -5.005 1.036 1.00 0.00 H new ATOM 0 HD2 PRO A 9 2.493 -2.248 0.900 1.00 0.00 H new ATOM 0 HD3 PRO A 9 3.037 -3.290 -0.399 1.00 0.00 H new ATOM 187 N LYS A 10 -0.821 -2.264 1.489 1.00 0.00 N ATOM 188 CA LYS A 10 -1.831 -1.634 2.389 1.00 0.00 C ATOM 189 C LYS A 10 -2.540 -0.483 1.673 1.00 0.00 C ATOM 190 O LYS A 10 -3.494 0.078 2.172 1.00 0.00 O ATOM 191 CB LYS A 10 -1.030 -1.119 3.586 1.00 0.00 C ATOM 192 CG LYS A 10 -1.864 -1.264 4.862 1.00 0.00 C ATOM 193 CD LYS A 10 -1.854 0.058 5.634 1.00 0.00 C ATOM 194 CE LYS A 10 -2.102 -0.217 7.120 1.00 0.00 C ATOM 195 NZ LYS A 10 -2.572 1.081 7.684 1.00 0.00 N ATOM 0 H LYS A 10 0.150 -2.157 1.783 1.00 0.00 H new ATOM 0 HA LYS A 10 -2.607 -2.336 2.693 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -0.100 -1.679 3.682 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -0.759 -0.074 3.433 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -2.887 -1.542 4.610 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -1.460 -2.063 5.484 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -0.897 0.562 5.501 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -2.622 0.725 5.243 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -2.849 -0.999 7.257 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -1.192 -0.555 7.615 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -2.762 0.969 8.700 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -1.838 1.805 7.546 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -3.444 1.375 7.199 1.00 0.00 H new ATOM 209 N PHE A 11 -2.084 -0.135 0.503 1.00 0.00 N ATOM 210 CA PHE A 11 -2.733 0.973 -0.254 1.00 0.00 C ATOM 211 C PHE A 11 -4.163 0.589 -0.618 1.00 0.00 C ATOM 212 O PHE A 11 -5.084 1.373 -0.504 1.00 0.00 O ATOM 213 CB PHE A 11 -1.887 1.136 -1.516 1.00 0.00 C ATOM 214 CG PHE A 11 -1.315 2.531 -1.569 1.00 0.00 C ATOM 215 CD1 PHE A 11 -2.066 3.616 -1.102 1.00 0.00 C ATOM 216 CD2 PHE A 11 -0.033 2.739 -2.090 1.00 0.00 C ATOM 217 CE1 PHE A 11 -1.534 4.910 -1.157 1.00 0.00 C ATOM 218 CE2 PHE A 11 0.499 4.032 -2.146 1.00 0.00 C ATOM 219 CZ PHE A 11 -0.252 5.118 -1.679 1.00 0.00 C ATOM 0 H PHE A 11 -1.288 -0.570 0.036 1.00 0.00 H new ATOM 0 HA PHE A 11 -2.786 1.896 0.324 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -1.081 0.402 -1.522 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -2.496 0.949 -2.400 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -3.055 3.455 -0.699 1.00 0.00 H new ATOM 0 HD2 PHE A 11 0.546 1.901 -2.449 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -2.113 5.748 -0.797 1.00 0.00 H new ATOM 0 HE2 PHE A 11 1.488 4.192 -2.549 1.00 0.00 H new ATOM 0 HZ PHE A 11 0.158 6.116 -1.722 1.00 0.00 H new ATOM 229 N LEU A 12 -4.345 -0.616 -1.056 1.00 0.00 N ATOM 230 CA LEU A 12 -5.709 -1.082 -1.438 1.00 0.00 C ATOM 231 C LEU A 12 -6.474 -1.544 -0.203 1.00 0.00 C ATOM 232 O LEU A 12 -7.663 -1.330 -0.074 1.00 0.00 O ATOM 233 CB LEU A 12 -5.479 -2.252 -2.395 1.00 0.00 C ATOM 234 CG LEU A 12 -6.054 -1.914 -3.772 1.00 0.00 C ATOM 235 CD1 LEU A 12 -5.618 -0.505 -4.179 1.00 0.00 C ATOM 236 CD2 LEU A 12 -5.539 -2.923 -4.800 1.00 0.00 C ATOM 0 H LEU A 12 -3.605 -1.309 -1.169 1.00 0.00 H new ATOM 0 HA LEU A 12 -6.299 -0.290 -1.899 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -4.413 -2.462 -2.477 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -5.952 -3.153 -2.004 1.00 0.00 H new ATOM 0 HG LEU A 12 -7.142 -1.958 -3.730 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -6.029 -0.266 -5.160 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -5.985 0.215 -3.447 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -4.530 -0.458 -4.220 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -5.948 -2.683 -5.782 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -4.451 -2.879 -4.840 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -5.851 -3.927 -4.512 1.00 0.00 H new ATOM 248 N HIS A 13 -5.795 -2.174 0.702 1.00 0.00 N ATOM 249 CA HIS A 13 -6.471 -2.659 1.940 1.00 0.00 C ATOM 250 C HIS A 13 -7.283 -1.529 2.572 1.00 0.00 C ATOM 251 O HIS A 13 -8.259 -1.754 3.260 1.00 0.00 O ATOM 252 CB HIS A 13 -5.340 -3.090 2.874 1.00 0.00 C ATOM 253 CG HIS A 13 -5.220 -4.589 2.864 1.00 0.00 C ATOM 254 ND1 HIS A 13 -4.123 -5.239 2.319 1.00 0.00 N ATOM 255 CD2 HIS A 13 -6.050 -5.580 3.328 1.00 0.00 C ATOM 256 CE1 HIS A 13 -4.321 -6.562 2.466 1.00 0.00 C ATOM 257 NE2 HIS A 13 -5.481 -6.825 3.076 1.00 0.00 N ATOM 0 H HIS A 13 -4.797 -2.378 0.644 1.00 0.00 H new ATOM 0 HA HIS A 13 -7.162 -3.477 1.737 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -4.400 -2.638 2.556 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -5.537 -2.738 3.887 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -7.000 -5.418 3.815 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -3.627 -7.319 2.132 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -5.866 -7.741 3.307 1.00 0.00 H new ATOM 265 N SER A 14 -6.876 -0.318 2.343 1.00 0.00 N ATOM 266 CA SER A 14 -7.608 0.845 2.926 1.00 0.00 C ATOM 267 C SER A 14 -8.755 1.274 2.015 1.00 0.00 C ATOM 268 O SER A 14 -9.757 1.798 2.460 1.00 0.00 O ATOM 269 CB SER A 14 -6.567 1.957 3.038 1.00 0.00 C ATOM 270 OG SER A 14 -5.784 1.750 4.207 1.00 0.00 O ATOM 0 H SER A 14 -6.064 -0.077 1.775 1.00 0.00 H new ATOM 0 HA SER A 14 -8.052 0.602 3.891 1.00 0.00 H new ATOM 0 HB2 SER A 14 -5.928 1.964 2.155 1.00 0.00 H new ATOM 0 HB3 SER A 14 -7.059 2.929 3.083 1.00 0.00 H new ATOM 0 HG SER A 14 -5.113 2.461 4.282 1.00 0.00 H new ATOM 276 N ALA A 15 -8.609 1.062 0.746 1.00 0.00 N ATOM 277 CA ALA A 15 -9.681 1.462 -0.209 1.00 0.00 C ATOM 278 C ALA A 15 -10.942 0.639 0.036 1.00 0.00 C ATOM 279 O ALA A 15 -12.050 1.099 -0.158 1.00 0.00 O ATOM 280 CB ALA A 15 -9.104 1.181 -1.595 1.00 0.00 C ATOM 0 H ALA A 15 -7.791 0.627 0.320 1.00 0.00 H new ATOM 0 HA ALA A 15 -9.966 2.508 -0.097 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -9.837 1.451 -2.356 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -8.198 1.770 -1.738 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -8.865 0.121 -1.681 1.00 0.00 H new ATOM 286 N LYS A 16 -10.777 -0.571 0.470 1.00 0.00 N ATOM 287 CA LYS A 16 -11.960 -1.434 0.746 1.00 0.00 C ATOM 288 C LYS A 16 -12.461 -1.188 2.165 1.00 0.00 C ATOM 289 O LYS A 16 -13.646 -1.113 2.421 1.00 0.00 O ATOM 290 CB LYS A 16 -11.463 -2.871 0.585 1.00 0.00 C ATOM 291 CG LYS A 16 -12.390 -3.622 -0.373 1.00 0.00 C ATOM 292 CD LYS A 16 -11.574 -4.614 -1.202 1.00 0.00 C ATOM 293 CE LYS A 16 -11.350 -5.894 -0.392 1.00 0.00 C ATOM 294 NZ LYS A 16 -10.345 -5.525 0.644 1.00 0.00 N ATOM 0 H LYS A 16 -9.872 -1.006 0.648 1.00 0.00 H new ATOM 0 HA LYS A 16 -12.791 -1.224 0.073 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -10.443 -2.874 0.200 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -11.440 -3.371 1.553 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -13.161 -4.149 0.189 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -12.900 -2.917 -1.029 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -12.097 -4.845 -2.130 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -10.616 -4.173 -1.477 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -12.278 -6.240 0.064 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -10.985 -6.703 -1.025 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -9.731 -6.341 0.838 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -9.768 -4.731 0.300 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -10.834 -5.245 1.518 1.00 0.00 H new ATOM 308 N LYS A 17 -11.555 -1.064 3.083 1.00 0.00 N ATOM 309 CA LYS A 17 -11.942 -0.819 4.501 1.00 0.00 C ATOM 310 C LYS A 17 -12.139 0.679 4.745 1.00 0.00 C ATOM 311 O LYS A 17 -12.436 1.106 5.843 1.00 0.00 O ATOM 312 CB LYS A 17 -10.771 -1.351 5.327 1.00 0.00 C ATOM 313 CG LYS A 17 -11.304 -2.007 6.602 1.00 0.00 C ATOM 314 CD LYS A 17 -10.588 -3.340 6.829 1.00 0.00 C ATOM 315 CE LYS A 17 -11.602 -4.395 7.280 1.00 0.00 C ATOM 316 NZ LYS A 17 -11.088 -5.681 6.732 1.00 0.00 N ATOM 0 H LYS A 17 -10.551 -1.122 2.915 1.00 0.00 H new ATOM 0 HA LYS A 17 -12.880 -1.307 4.764 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -10.200 -2.074 4.745 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -10.091 -0.537 5.580 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -11.147 -1.348 7.456 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -12.379 -2.169 6.518 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -10.097 -3.662 5.911 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -9.810 -3.223 7.583 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -11.678 -4.431 8.367 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -12.599 -4.173 6.898 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -11.730 -6.454 6.999 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -11.033 -5.619 5.695 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -10.141 -5.869 7.118 1.00 0.00 H new ATOM 330 N PHE A 18 -11.976 1.481 3.729 1.00 0.00 N ATOM 331 CA PHE A 18 -12.153 2.950 3.906 1.00 0.00 C ATOM 332 C PHE A 18 -12.407 3.627 2.556 1.00 0.00 C ATOM 333 O PHE A 18 -13.513 4.034 2.262 1.00 0.00 O ATOM 334 CB PHE A 18 -10.837 3.436 4.510 1.00 0.00 C ATOM 335 CG PHE A 18 -11.012 4.843 5.026 1.00 0.00 C ATOM 336 CD1 PHE A 18 -11.272 5.890 4.133 1.00 0.00 C ATOM 337 CD2 PHE A 18 -10.916 5.100 6.398 1.00 0.00 C ATOM 338 CE1 PHE A 18 -11.437 7.195 4.614 1.00 0.00 C ATOM 339 CE2 PHE A 18 -11.080 6.404 6.879 1.00 0.00 C ATOM 340 CZ PHE A 18 -11.340 7.452 5.987 1.00 0.00 C ATOM 0 H PHE A 18 -11.728 1.183 2.785 1.00 0.00 H new ATOM 0 HA PHE A 18 -13.007 3.187 4.540 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -10.530 2.775 5.321 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -10.047 3.408 3.759 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -11.345 5.691 3.074 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -10.715 4.292 7.086 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -11.639 8.003 3.926 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -11.006 6.602 7.938 1.00 0.00 H new ATOM 0 HZ PHE A 18 -11.466 8.458 6.358 1.00 0.00 H new HETATM 350 N NH2 A 19 -11.416 3.774 1.718 1.00 0.00 N TER 353 NH2 A 19