USER MOD reduce.3.24.130724 H: found=0, std=0, add=188, rem=0, adj=3 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 Set 1.1: A 13 HIS : no HD1:sc= -5.18! K(o=-5!,f=-2.2) USER MOD Set 1.2: A 14 SER OG : rot 69:sc= 0.216 USER MOD Single : A 1 LYS N :NH3+ -163:sc= -0.051 (180deg=-0.338) USER MOD Single : A 1 LYS NZ :NH3+ -146:sc= -0.683 (180deg=-3.03!) 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 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 8.759 3.600 -9.895 1.00 0.00 N ATOM 2 CA LYS A 1 8.497 3.846 -8.448 1.00 0.00 C ATOM 3 C LYS A 1 9.125 2.734 -7.601 1.00 0.00 C ATOM 4 O LYS A 1 8.910 1.563 -7.842 1.00 0.00 O ATOM 5 CB LYS A 1 6.975 3.833 -8.311 1.00 0.00 C ATOM 6 CG LYS A 1 6.433 5.249 -8.510 1.00 0.00 C ATOM 7 CD LYS A 1 6.110 5.469 -9.989 1.00 0.00 C ATOM 8 CE LYS A 1 4.656 5.921 -10.135 1.00 0.00 C ATOM 9 NZ LYS A 1 3.870 4.953 -9.320 1.00 0.00 N ATOM 0 H1 LYS A 1 8.593 4.475 -10.432 1.00 0.00 H new ATOM 0 H2 LYS A 1 9.746 3.297 -10.023 1.00 0.00 H new ATOM 0 H3 LYS A 1 8.121 2.855 -10.242 1.00 0.00 H new ATOM 0 HA LYS A 1 8.927 4.787 -8.105 1.00 0.00 H new ATOM 0 HB2 LYS A 1 6.539 3.158 -9.048 1.00 0.00 H new ATOM 0 HB3 LYS A 1 6.691 3.458 -7.328 1.00 0.00 H new ATOM 0 HG2 LYS A 1 5.538 5.395 -7.906 1.00 0.00 H new ATOM 0 HG3 LYS A 1 7.167 5.981 -8.174 1.00 0.00 H new ATOM 0 HD2 LYS A 1 6.779 6.220 -10.410 1.00 0.00 H new ATOM 0 HD3 LYS A 1 6.273 4.548 -10.548 1.00 0.00 H new ATOM 0 HE2 LYS A 1 4.521 6.941 -9.775 1.00 0.00 H new ATOM 0 HE3 LYS A 1 4.341 5.907 -11.178 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 2.945 4.793 -9.768 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 4.386 4.052 -9.259 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 3.730 5.338 -8.364 1.00 0.00 H new ATOM 25 N TRP A 2 9.901 3.093 -6.615 1.00 0.00 N ATOM 26 CA TRP A 2 10.546 2.056 -5.760 1.00 0.00 C ATOM 27 C TRP A 2 10.297 2.348 -4.275 1.00 0.00 C ATOM 28 O TRP A 2 10.486 1.497 -3.428 1.00 0.00 O ATOM 29 CB TRP A 2 12.037 2.149 -6.085 1.00 0.00 C ATOM 30 CG TRP A 2 12.610 3.387 -5.474 1.00 0.00 C ATOM 31 CD1 TRP A 2 12.341 4.651 -5.876 1.00 0.00 C ATOM 32 CD2 TRP A 2 13.544 3.504 -4.361 1.00 0.00 C ATOM 33 NE1 TRP A 2 13.047 5.534 -5.080 1.00 0.00 N ATOM 34 CE2 TRP A 2 13.803 4.876 -4.131 1.00 0.00 C ATOM 35 CE3 TRP A 2 14.183 2.561 -3.535 1.00 0.00 C ATOM 36 CZ2 TRP A 2 14.666 5.298 -3.120 1.00 0.00 C ATOM 37 CZ3 TRP A 2 15.053 2.982 -2.517 1.00 0.00 C ATOM 38 CH2 TRP A 2 15.294 4.347 -2.309 1.00 0.00 C ATOM 0 H TRP A 2 10.116 4.058 -6.365 1.00 0.00 H new ATOM 0 HA TRP A 2 10.146 1.060 -5.951 1.00 0.00 H new ATOM 0 HB2 TRP A 2 12.557 1.270 -5.705 1.00 0.00 H new ATOM 0 HB3 TRP A 2 12.183 2.164 -7.165 1.00 0.00 H new ATOM 0 HD1 TRP A 2 11.682 4.925 -6.687 1.00 0.00 H new ATOM 0 HE1 TRP A 2 13.013 6.548 -5.182 1.00 0.00 H new ATOM 0 HE3 TRP A 2 14.003 1.507 -3.685 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 14.848 6.351 -2.964 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 15.540 2.250 -1.890 1.00 0.00 H new ATOM 0 HH2 TRP A 2 15.964 4.664 -1.523 1.00 0.00 H new ATOM 49 N LYS A 3 9.880 3.542 -3.949 1.00 0.00 N ATOM 50 CA LYS A 3 9.627 3.874 -2.517 1.00 0.00 C ATOM 51 C LYS A 3 8.328 3.222 -2.044 1.00 0.00 C ATOM 52 O LYS A 3 8.055 3.135 -0.863 1.00 0.00 O ATOM 53 CB LYS A 3 9.512 5.399 -2.476 1.00 0.00 C ATOM 54 CG LYS A 3 10.912 6.017 -2.517 1.00 0.00 C ATOM 55 CD LYS A 3 10.988 7.176 -1.522 1.00 0.00 C ATOM 56 CE LYS A 3 10.883 6.633 -0.096 1.00 0.00 C ATOM 57 NZ LYS A 3 10.973 7.834 0.780 1.00 0.00 N ATOM 0 H LYS A 3 9.704 4.299 -4.609 1.00 0.00 H new ATOM 0 HA LYS A 3 10.419 3.509 -1.863 1.00 0.00 H new ATOM 0 HB2 LYS A 3 8.922 5.753 -3.321 1.00 0.00 H new ATOM 0 HB3 LYS A 3 8.991 5.711 -1.571 1.00 0.00 H new ATOM 0 HG2 LYS A 3 11.661 5.264 -2.272 1.00 0.00 H new ATOM 0 HG3 LYS A 3 11.135 6.372 -3.523 1.00 0.00 H new ATOM 0 HD2 LYS A 3 11.926 7.717 -1.648 1.00 0.00 H new ATOM 0 HD3 LYS A 3 10.183 7.886 -1.712 1.00 0.00 H new ATOM 0 HE2 LYS A 3 9.943 6.103 0.056 1.00 0.00 H new ATOM 0 HE3 LYS A 3 11.686 5.927 0.118 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 10.909 7.543 1.776 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 11.881 8.315 0.618 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 10.192 8.485 0.558 1.00 0.00 H new ATOM 71 N LEU A 4 7.530 2.758 -2.960 1.00 0.00 N ATOM 72 CA LEU A 4 6.248 2.101 -2.573 1.00 0.00 C ATOM 73 C LEU A 4 6.487 0.620 -2.266 1.00 0.00 C ATOM 74 O LEU A 4 5.573 -0.112 -1.941 1.00 0.00 O ATOM 75 CB LEU A 4 5.338 2.255 -3.794 1.00 0.00 C ATOM 76 CG LEU A 4 4.987 3.731 -3.987 1.00 0.00 C ATOM 77 CD1 LEU A 4 5.076 4.086 -5.472 1.00 0.00 C ATOM 78 CD2 LEU A 4 3.562 3.985 -3.489 1.00 0.00 C ATOM 0 H LEU A 4 7.708 2.804 -3.963 1.00 0.00 H new ATOM 0 HA LEU A 4 5.809 2.545 -1.680 1.00 0.00 H new ATOM 0 HB2 LEU A 4 5.837 1.870 -4.683 1.00 0.00 H new ATOM 0 HB3 LEU A 4 4.429 1.669 -3.659 1.00 0.00 H new ATOM 0 HG LEU A 4 5.686 4.348 -3.422 1.00 0.00 H new ATOM 0 HD11 LEU A 4 4.826 5.138 -5.610 1.00 0.00 H new ATOM 0 HD12 LEU A 4 6.089 3.904 -5.830 1.00 0.00 H new ATOM 0 HD13 LEU A 4 4.376 3.470 -6.036 1.00 0.00 H new ATOM 0 HD21 LEU A 4 3.311 5.037 -3.626 1.00 0.00 H new ATOM 0 HD22 LEU A 4 2.864 3.368 -4.055 1.00 0.00 H new ATOM 0 HD23 LEU A 4 3.496 3.731 -2.431 1.00 0.00 H new ATOM 90 N PHE A 5 7.709 0.176 -2.370 1.00 0.00 N ATOM 91 CA PHE A 5 8.011 -1.257 -2.088 1.00 0.00 C ATOM 92 C PHE A 5 7.734 -1.581 -0.623 1.00 0.00 C ATOM 93 O PHE A 5 7.520 -2.718 -0.251 1.00 0.00 O ATOM 94 CB PHE A 5 9.500 -1.411 -2.397 1.00 0.00 C ATOM 95 CG PHE A 5 9.675 -2.265 -3.629 1.00 0.00 C ATOM 96 CD1 PHE A 5 9.103 -1.866 -4.842 1.00 0.00 C ATOM 97 CD2 PHE A 5 10.410 -3.454 -3.559 1.00 0.00 C ATOM 98 CE1 PHE A 5 9.264 -2.656 -5.986 1.00 0.00 C ATOM 99 CE2 PHE A 5 10.572 -4.244 -4.703 1.00 0.00 C ATOM 100 CZ PHE A 5 10.000 -3.845 -5.917 1.00 0.00 C ATOM 0 H PHE A 5 8.513 0.744 -2.638 1.00 0.00 H new ATOM 0 HA PHE A 5 7.395 -1.933 -2.682 1.00 0.00 H new ATOM 0 HB2 PHE A 5 9.953 -0.432 -2.554 1.00 0.00 H new ATOM 0 HB3 PHE A 5 10.012 -1.867 -1.550 1.00 0.00 H new ATOM 0 HD1 PHE A 5 8.537 -0.948 -4.896 1.00 0.00 H new ATOM 0 HD2 PHE A 5 10.852 -3.762 -2.623 1.00 0.00 H new ATOM 0 HE1 PHE A 5 8.821 -2.349 -6.922 1.00 0.00 H new ATOM 0 HE2 PHE A 5 11.139 -5.162 -4.649 1.00 0.00 H new ATOM 0 HZ PHE A 5 10.126 -4.454 -6.800 1.00 0.00 H new ATOM 110 N LYS A 6 7.741 -0.585 0.206 1.00 0.00 N ATOM 111 CA LYS A 6 7.482 -0.813 1.657 1.00 0.00 C ATOM 112 C LYS A 6 5.977 -0.930 1.915 1.00 0.00 C ATOM 113 O LYS A 6 5.546 -1.224 3.012 1.00 0.00 O ATOM 114 CB LYS A 6 8.050 0.422 2.358 1.00 0.00 C ATOM 115 CG LYS A 6 9.392 0.072 3.005 1.00 0.00 C ATOM 116 CD LYS A 6 10.475 1.011 2.472 1.00 0.00 C ATOM 117 CE LYS A 6 11.217 1.656 3.646 1.00 0.00 C ATOM 118 NZ LYS A 6 12.546 2.040 3.096 1.00 0.00 N ATOM 0 H LYS A 6 7.915 0.386 -0.055 1.00 0.00 H new ATOM 0 HA LYS A 6 7.938 -1.735 2.018 1.00 0.00 H new ATOM 0 HB2 LYS A 6 8.181 1.232 1.641 1.00 0.00 H new ATOM 0 HB3 LYS A 6 7.351 0.777 3.115 1.00 0.00 H new ATOM 0 HG2 LYS A 6 9.320 0.161 4.089 1.00 0.00 H new ATOM 0 HG3 LYS A 6 9.654 -0.963 2.787 1.00 0.00 H new ATOM 0 HD2 LYS A 6 11.175 0.457 1.846 1.00 0.00 H new ATOM 0 HD3 LYS A 6 10.026 1.781 1.845 1.00 0.00 H new ATOM 0 HE2 LYS A 6 10.679 2.526 4.023 1.00 0.00 H new ATOM 0 HE3 LYS A 6 11.320 0.960 4.478 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 13.114 2.489 3.842 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 13.037 1.191 2.751 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 12.416 2.708 2.310 1.00 0.00 H new ATOM 132 N LYS A 7 5.173 -0.699 0.913 1.00 0.00 N ATOM 133 CA LYS A 7 3.697 -0.796 1.103 1.00 0.00 C ATOM 134 C LYS A 7 3.021 -1.228 -0.197 1.00 0.00 C ATOM 135 O LYS A 7 1.995 -0.705 -0.584 1.00 0.00 O ATOM 136 CB LYS A 7 3.256 0.611 1.484 1.00 0.00 C ATOM 137 CG LYS A 7 3.626 1.584 0.362 1.00 0.00 C ATOM 138 CD LYS A 7 3.491 3.021 0.868 1.00 0.00 C ATOM 139 CE LYS A 7 4.738 3.397 1.672 1.00 0.00 C ATOM 140 NZ LYS A 7 5.013 4.816 1.313 1.00 0.00 N ATOM 0 H LYS A 7 5.474 -0.447 -0.029 1.00 0.00 H new ATOM 0 HA LYS A 7 3.429 -1.531 1.861 1.00 0.00 H new ATOM 0 HB2 LYS A 7 2.180 0.632 1.658 1.00 0.00 H new ATOM 0 HB3 LYS A 7 3.735 0.914 2.415 1.00 0.00 H new ATOM 0 HG2 LYS A 7 4.647 1.399 0.028 1.00 0.00 H new ATOM 0 HG3 LYS A 7 2.976 1.428 -0.499 1.00 0.00 H new ATOM 0 HD2 LYS A 7 3.367 3.704 0.028 1.00 0.00 H new ATOM 0 HD3 LYS A 7 2.601 3.117 1.490 1.00 0.00 H new ATOM 0 HE2 LYS A 7 4.566 3.287 2.743 1.00 0.00 H new ATOM 0 HE3 LYS A 7 5.581 2.755 1.417 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 5.855 5.147 1.825 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 5.180 4.889 0.289 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 4.196 5.405 1.574 1.00 0.00 H new ATOM 154 N ILE A 8 3.594 -2.177 -0.870 1.00 0.00 N ATOM 155 CA ILE A 8 3.000 -2.654 -2.149 1.00 0.00 C ATOM 156 C ILE A 8 1.627 -3.304 -1.918 1.00 0.00 C ATOM 157 O ILE A 8 0.698 -3.041 -2.656 1.00 0.00 O ATOM 158 CB ILE A 8 3.997 -3.675 -2.695 1.00 0.00 C ATOM 159 CG1 ILE A 8 5.350 -2.995 -2.911 1.00 0.00 C ATOM 160 CG2 ILE A 8 3.487 -4.226 -4.027 1.00 0.00 C ATOM 161 CD1 ILE A 8 6.464 -4.038 -2.816 1.00 0.00 C ATOM 0 H ILE A 8 4.454 -2.649 -0.591 1.00 0.00 H new ATOM 0 HA ILE A 8 2.832 -1.832 -2.845 1.00 0.00 H new ATOM 0 HB ILE A 8 4.107 -4.493 -1.983 1.00 0.00 H new ATOM 0 HG12 ILE A 8 5.374 -2.509 -3.887 1.00 0.00 H new ATOM 0 HG13 ILE A 8 5.501 -2.216 -2.164 1.00 0.00 H new ATOM 0 HG21 ILE A 8 4.199 -4.954 -4.416 1.00 0.00 H new ATOM 0 HG22 ILE A 8 2.521 -4.708 -3.876 1.00 0.00 H new ATOM 0 HG23 ILE A 8 3.377 -3.409 -4.740 1.00 0.00 H new ATOM 0 HD11 ILE A 8 7.429 -3.555 -2.970 1.00 0.00 H new ATOM 0 HD12 ILE A 8 6.444 -4.503 -1.830 1.00 0.00 H new ATOM 0 HD13 ILE A 8 6.314 -4.801 -3.580 1.00 0.00 H new ATOM 173 N PRO A 9 1.530 -4.139 -0.909 1.00 0.00 N ATOM 174 CA PRO A 9 0.238 -4.816 -0.619 1.00 0.00 C ATOM 175 C PRO A 9 -0.776 -3.828 -0.035 1.00 0.00 C ATOM 176 O PRO A 9 -1.350 -4.057 1.012 1.00 0.00 O ATOM 177 CB PRO A 9 0.612 -5.886 0.403 1.00 0.00 C ATOM 178 CG PRO A 9 1.855 -5.379 1.058 1.00 0.00 C ATOM 179 CD PRO A 9 2.580 -4.530 0.045 1.00 0.00 C ATOM 0 HA PRO A 9 -0.232 -5.232 -1.510 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -0.186 -6.032 1.131 1.00 0.00 H new ATOM 0 HB3 PRO A 9 0.784 -6.848 -0.079 1.00 0.00 H new ATOM 0 HG2 PRO A 9 1.611 -4.795 1.945 1.00 0.00 H new ATOM 0 HG3 PRO A 9 2.483 -6.208 1.385 1.00 0.00 H new ATOM 0 HD2 PRO A 9 3.040 -3.659 0.511 1.00 0.00 H new ATOM 0 HD3 PRO A 9 3.377 -5.088 -0.446 1.00 0.00 H new ATOM 187 N LYS A 10 -1.016 -2.740 -0.715 1.00 0.00 N ATOM 188 CA LYS A 10 -2.009 -1.748 -0.215 1.00 0.00 C ATOM 189 C LYS A 10 -3.379 -2.073 -0.805 1.00 0.00 C ATOM 190 O LYS A 10 -4.240 -1.224 -0.925 1.00 0.00 O ATOM 191 CB LYS A 10 -1.508 -0.395 -0.722 1.00 0.00 C ATOM 192 CG LYS A 10 -1.559 0.625 0.415 1.00 0.00 C ATOM 193 CD LYS A 10 -0.962 1.951 -0.060 1.00 0.00 C ATOM 194 CE LYS A 10 -1.544 3.097 0.769 1.00 0.00 C ATOM 195 NZ LYS A 10 -0.361 3.767 1.379 1.00 0.00 N ATOM 0 H LYS A 10 -0.566 -2.495 -1.597 1.00 0.00 H new ATOM 0 HA LYS A 10 -2.109 -1.754 0.870 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -0.488 -0.489 -1.095 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -2.123 -0.057 -1.556 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -2.589 0.773 0.738 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -1.005 0.253 1.277 1.00 0.00 H new ATOM 0 HD2 LYS A 10 0.123 1.930 0.040 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -1.182 2.104 -1.117 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -2.111 3.788 0.145 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -2.226 2.725 1.534 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -0.678 4.566 1.964 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 0.156 3.087 1.972 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 0.266 4.116 0.627 1.00 0.00 H new ATOM 209 N PHE A 11 -3.578 -3.306 -1.182 1.00 0.00 N ATOM 210 CA PHE A 11 -4.878 -3.716 -1.777 1.00 0.00 C ATOM 211 C PHE A 11 -6.020 -3.482 -0.778 1.00 0.00 C ATOM 212 O PHE A 11 -7.130 -3.159 -1.152 1.00 0.00 O ATOM 213 CB PHE A 11 -4.689 -5.210 -2.102 1.00 0.00 C ATOM 214 CG PHE A 11 -5.289 -6.079 -1.017 1.00 0.00 C ATOM 215 CD1 PHE A 11 -4.576 -6.317 0.164 1.00 0.00 C ATOM 216 CD2 PHE A 11 -6.559 -6.643 -1.193 1.00 0.00 C ATOM 217 CE1 PHE A 11 -5.132 -7.120 1.168 1.00 0.00 C ATOM 218 CE2 PHE A 11 -7.115 -7.445 -0.189 1.00 0.00 C ATOM 219 CZ PHE A 11 -6.401 -7.683 0.992 1.00 0.00 C ATOM 0 H PHE A 11 -2.888 -4.053 -1.102 1.00 0.00 H new ATOM 0 HA PHE A 11 -5.145 -3.143 -2.665 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -5.158 -5.440 -3.059 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -3.627 -5.432 -2.206 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -3.597 -5.881 0.301 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -7.110 -6.459 -2.104 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -4.581 -7.305 2.078 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -8.094 -7.880 -0.325 1.00 0.00 H new ATOM 0 HZ PHE A 11 -6.830 -8.301 1.767 1.00 0.00 H new ATOM 229 N LEU A 12 -5.754 -3.649 0.488 1.00 0.00 N ATOM 230 CA LEU A 12 -6.826 -3.443 1.507 1.00 0.00 C ATOM 231 C LEU A 12 -7.149 -1.953 1.663 1.00 0.00 C ATOM 232 O LEU A 12 -7.996 -1.573 2.448 1.00 0.00 O ATOM 233 CB LEU A 12 -6.289 -4.032 2.826 1.00 0.00 C ATOM 234 CG LEU A 12 -4.859 -3.547 3.125 1.00 0.00 C ATOM 235 CD1 LEU A 12 -4.794 -2.019 3.089 1.00 0.00 C ATOM 236 CD2 LEU A 12 -4.452 -4.030 4.518 1.00 0.00 C ATOM 0 H LEU A 12 -4.844 -3.918 0.862 1.00 0.00 H new ATOM 0 HA LEU A 12 -7.753 -3.933 1.209 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -6.948 -3.749 3.646 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -6.300 -5.120 2.770 1.00 0.00 H new ATOM 0 HG LEU A 12 -4.183 -3.948 2.370 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -3.776 -1.693 3.303 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -5.089 -1.665 2.101 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -5.471 -1.608 3.838 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -3.440 -3.691 4.739 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -5.141 -3.624 5.259 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -4.485 -5.119 4.550 1.00 0.00 H new ATOM 248 N HIS A 13 -6.481 -1.107 0.929 1.00 0.00 N ATOM 249 CA HIS A 13 -6.756 0.354 1.045 1.00 0.00 C ATOM 250 C HIS A 13 -8.054 0.713 0.310 1.00 0.00 C ATOM 251 O HIS A 13 -8.756 1.634 0.682 1.00 0.00 O ATOM 252 CB HIS A 13 -5.538 1.038 0.400 1.00 0.00 C ATOM 253 CG HIS A 13 -5.757 1.219 -1.081 1.00 0.00 C ATOM 254 ND1 HIS A 13 -5.791 2.472 -1.675 1.00 0.00 N ATOM 255 CD2 HIS A 13 -5.962 0.317 -2.095 1.00 0.00 C ATOM 256 CE1 HIS A 13 -6.008 2.290 -2.990 1.00 0.00 C ATOM 257 NE2 HIS A 13 -6.120 0.996 -3.301 1.00 0.00 N ATOM 0 H HIS A 13 -5.759 -1.362 0.256 1.00 0.00 H new ATOM 0 HA HIS A 13 -6.894 0.673 2.078 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -5.367 2.007 0.869 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -4.644 0.438 0.571 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -5.996 -0.756 -1.976 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -6.083 3.093 -3.708 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -6.286 0.592 -4.223 1.00 0.00 H new ATOM 265 N SER A 14 -8.375 -0.004 -0.732 1.00 0.00 N ATOM 266 CA SER A 14 -9.623 0.301 -1.492 1.00 0.00 C ATOM 267 C SER A 14 -10.855 -0.031 -0.650 1.00 0.00 C ATOM 268 O SER A 14 -11.961 0.362 -0.965 1.00 0.00 O ATOM 269 CB SER A 14 -9.560 -0.588 -2.733 1.00 0.00 C ATOM 270 OG SER A 14 -9.243 0.209 -3.867 1.00 0.00 O ATOM 0 H SER A 14 -7.829 -0.787 -1.091 1.00 0.00 H new ATOM 0 HA SER A 14 -9.698 1.357 -1.753 1.00 0.00 H new ATOM 0 HB2 SER A 14 -8.808 -1.366 -2.599 1.00 0.00 H new ATOM 0 HB3 SER A 14 -10.515 -1.091 -2.883 1.00 0.00 H new ATOM 0 HG SER A 14 -8.317 0.523 -3.798 1.00 0.00 H new ATOM 276 N ALA A 15 -10.670 -0.747 0.420 1.00 0.00 N ATOM 277 CA ALA A 15 -11.830 -1.103 1.288 1.00 0.00 C ATOM 278 C ALA A 15 -12.533 0.169 1.770 1.00 0.00 C ATOM 279 O ALA A 15 -13.731 0.190 1.974 1.00 0.00 O ATOM 280 CB ALA A 15 -11.224 -1.862 2.470 1.00 0.00 C ATOM 0 H ALA A 15 -9.767 -1.103 0.734 1.00 0.00 H new ATOM 0 HA ALA A 15 -12.574 -1.700 0.761 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -12.017 -2.159 3.157 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -10.707 -2.750 2.106 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -10.515 -1.218 2.991 1.00 0.00 H new ATOM 286 N LYS A 16 -11.795 1.230 1.952 1.00 0.00 N ATOM 287 CA LYS A 16 -12.415 2.502 2.418 1.00 0.00 C ATOM 288 C LYS A 16 -13.392 3.033 1.365 1.00 0.00 C ATOM 289 O LYS A 16 -14.499 3.425 1.673 1.00 0.00 O ATOM 290 CB LYS A 16 -11.243 3.467 2.599 1.00 0.00 C ATOM 291 CG LYS A 16 -11.354 4.161 3.959 1.00 0.00 C ATOM 292 CD LYS A 16 -10.680 5.533 3.889 1.00 0.00 C ATOM 293 CE LYS A 16 -10.780 6.224 5.252 1.00 0.00 C ATOM 294 NZ LYS A 16 -9.397 6.184 5.805 1.00 0.00 N ATOM 0 H LYS A 16 -10.788 1.270 1.798 1.00 0.00 H new ATOM 0 HA LYS A 16 -12.984 2.372 3.339 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -10.299 2.926 2.532 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -11.243 4.208 1.800 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -12.402 4.273 4.238 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -10.882 3.551 4.730 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -9.634 5.422 3.602 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -11.157 6.145 3.124 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -11.135 7.249 5.150 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -11.482 5.707 5.906 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -9.384 6.639 6.740 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -9.088 5.195 5.897 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -8.752 6.689 5.164 1.00 0.00 H new ATOM 308 N LYS A 17 -12.988 3.047 0.125 1.00 0.00 N ATOM 309 CA LYS A 17 -13.892 3.553 -0.948 1.00 0.00 C ATOM 310 C LYS A 17 -14.814 2.434 -1.438 1.00 0.00 C ATOM 311 O LYS A 17 -15.535 2.590 -2.403 1.00 0.00 O ATOM 312 CB LYS A 17 -12.957 4.009 -2.069 1.00 0.00 C ATOM 313 CG LYS A 17 -12.229 2.796 -2.655 1.00 0.00 C ATOM 314 CD LYS A 17 -11.232 3.264 -3.718 1.00 0.00 C ATOM 315 CE LYS A 17 -10.026 3.916 -3.037 1.00 0.00 C ATOM 316 NZ LYS A 17 -9.533 4.924 -4.015 1.00 0.00 N ATOM 0 H LYS A 17 -12.072 2.730 -0.192 1.00 0.00 H new ATOM 0 HA LYS A 17 -14.535 4.361 -0.599 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -13.527 4.515 -2.848 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -12.234 4.728 -1.684 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -11.708 2.255 -1.865 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -12.948 2.104 -3.095 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -10.907 2.418 -4.324 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -11.710 3.975 -4.392 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -10.310 4.385 -2.095 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -9.256 3.179 -2.807 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -8.705 5.415 -3.620 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -9.264 4.447 -4.899 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -10.285 5.616 -4.210 1.00 0.00 H new ATOM 330 N PHE A 18 -14.798 1.306 -0.781 1.00 0.00 N ATOM 331 CA PHE A 18 -15.673 0.178 -1.211 1.00 0.00 C ATOM 332 C PHE A 18 -16.463 -0.365 -0.018 1.00 0.00 C ATOM 333 O PHE A 18 -16.873 -1.508 -0.010 1.00 0.00 O ATOM 334 CB PHE A 18 -14.714 -0.885 -1.746 1.00 0.00 C ATOM 335 CG PHE A 18 -15.503 -1.977 -2.427 1.00 0.00 C ATOM 336 CD1 PHE A 18 -16.553 -1.647 -3.292 1.00 0.00 C ATOM 337 CD2 PHE A 18 -15.184 -3.319 -2.194 1.00 0.00 C ATOM 338 CE1 PHE A 18 -17.284 -2.660 -3.924 1.00 0.00 C ATOM 339 CE2 PHE A 18 -15.914 -4.334 -2.825 1.00 0.00 C ATOM 340 CZ PHE A 18 -16.964 -4.003 -3.690 1.00 0.00 C ATOM 0 H PHE A 18 -14.216 1.117 0.035 1.00 0.00 H new ATOM 0 HA PHE A 18 -16.402 0.485 -1.961 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -14.012 -0.436 -2.449 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -14.125 -1.302 -0.930 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -16.799 -0.611 -3.472 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -14.374 -3.573 -1.527 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -18.094 -2.406 -4.592 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -15.668 -5.370 -2.645 1.00 0.00 H new ATOM 0 HZ PHE A 18 -17.528 -4.785 -4.177 1.00 0.00 H new HETATM 350 N NH2 A 19 -16.694 0.415 1.002 1.00 0.00 N TER 353 NH2 A 19