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= -1.42 K(o=-1.4,f=-0.46) 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 4.268 -3.755 -16.705 1.00 0.00 N ATOM 2 CA LYS A 1 5.716 -4.100 -16.789 1.00 0.00 C ATOM 3 C LYS A 1 5.946 -5.536 -16.313 1.00 0.00 C ATOM 4 O LYS A 1 6.119 -6.443 -17.104 1.00 0.00 O ATOM 5 CB LYS A 1 6.415 -3.108 -15.857 1.00 0.00 C ATOM 6 CG LYS A 1 7.195 -2.088 -16.688 1.00 0.00 C ATOM 7 CD LYS A 1 8.587 -1.894 -16.086 1.00 0.00 C ATOM 8 CE LYS A 1 9.649 -2.180 -17.151 1.00 0.00 C ATOM 9 NZ LYS A 1 10.866 -2.566 -16.384 1.00 0.00 N ATOM 0 H1 LYS A 1 4.124 -2.778 -17.031 1.00 0.00 H new ATOM 0 H2 LYS A 1 3.721 -4.404 -17.306 1.00 0.00 H new ATOM 0 H3 LYS A 1 3.947 -3.842 -15.720 1.00 0.00 H new ATOM 0 HA LYS A 1 6.096 -4.039 -17.809 1.00 0.00 H new ATOM 0 HB2 LYS A 1 5.680 -2.599 -15.234 1.00 0.00 H new ATOM 0 HB3 LYS A 1 7.090 -3.638 -15.185 1.00 0.00 H new ATOM 0 HG2 LYS A 1 7.278 -2.431 -17.719 1.00 0.00 H new ATOM 0 HG3 LYS A 1 6.662 -1.138 -16.710 1.00 0.00 H new ATOM 0 HD2 LYS A 1 8.695 -0.875 -15.714 1.00 0.00 H new ATOM 0 HD3 LYS A 1 8.722 -2.560 -15.234 1.00 0.00 H new ATOM 0 HE2 LYS A 1 9.333 -2.981 -17.819 1.00 0.00 H new ATOM 0 HE3 LYS A 1 9.834 -1.302 -17.770 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 11.640 -2.778 -17.045 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 11.147 -1.782 -15.761 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 10.661 -3.408 -15.809 1.00 0.00 H new ATOM 25 N TRP A 2 5.950 -5.753 -15.026 1.00 0.00 N ATOM 26 CA TRP A 2 6.171 -7.132 -14.504 1.00 0.00 C ATOM 27 C TRP A 2 4.887 -7.675 -13.872 1.00 0.00 C ATOM 28 O TRP A 2 4.151 -6.959 -13.222 1.00 0.00 O ATOM 29 CB TRP A 2 7.268 -6.987 -13.449 1.00 0.00 C ATOM 30 CG TRP A 2 8.404 -7.898 -13.786 1.00 0.00 C ATOM 31 CD1 TRP A 2 8.275 -9.181 -14.194 1.00 0.00 C ATOM 32 CD2 TRP A 2 9.833 -7.620 -13.754 1.00 0.00 C ATOM 33 NE1 TRP A 2 9.534 -9.708 -14.412 1.00 0.00 N ATOM 34 CE2 TRP A 2 10.528 -8.785 -14.156 1.00 0.00 C ATOM 35 CE3 TRP A 2 10.587 -6.480 -13.417 1.00 0.00 C ATOM 36 CZ2 TRP A 2 11.921 -8.818 -14.223 1.00 0.00 C ATOM 37 CZ3 TRP A 2 11.991 -6.511 -13.484 1.00 0.00 C ATOM 38 CH2 TRP A 2 12.655 -7.678 -13.885 1.00 0.00 C ATOM 0 H TRP A 2 5.810 -5.036 -14.314 1.00 0.00 H new ATOM 0 HA TRP A 2 6.454 -7.829 -15.293 1.00 0.00 H new ATOM 0 HB2 TRP A 2 7.615 -5.954 -13.409 1.00 0.00 H new ATOM 0 HB3 TRP A 2 6.873 -7.229 -12.462 1.00 0.00 H new ATOM 0 HD1 TRP A 2 7.341 -9.707 -14.328 1.00 0.00 H new ATOM 0 HE1 TRP A 2 9.708 -10.663 -14.724 1.00 0.00 H new ATOM 0 HE3 TRP A 2 10.084 -5.576 -13.105 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 12.429 -9.719 -14.534 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 12.561 -5.631 -13.225 1.00 0.00 H new ATOM 0 HH2 TRP A 2 13.734 -7.696 -13.933 1.00 0.00 H new ATOM 49 N LYS A 3 4.615 -8.938 -14.055 1.00 0.00 N ATOM 50 CA LYS A 3 3.382 -9.527 -13.463 1.00 0.00 C ATOM 51 C LYS A 3 3.577 -9.758 -11.963 1.00 0.00 C ATOM 52 O LYS A 3 2.644 -10.049 -11.241 1.00 0.00 O ATOM 53 CB LYS A 3 3.190 -10.857 -14.193 1.00 0.00 C ATOM 54 CG LYS A 3 4.325 -11.813 -13.822 1.00 0.00 C ATOM 55 CD LYS A 3 4.660 -12.702 -15.022 1.00 0.00 C ATOM 56 CE LYS A 3 6.147 -13.066 -14.991 1.00 0.00 C ATOM 57 NZ LYS A 3 6.268 -14.261 -15.872 1.00 0.00 N ATOM 0 H LYS A 3 5.193 -9.587 -14.589 1.00 0.00 H new ATOM 0 HA LYS A 3 2.516 -8.875 -13.573 1.00 0.00 H new ATOM 0 HB2 LYS A 3 2.229 -11.296 -13.925 1.00 0.00 H new ATOM 0 HB3 LYS A 3 3.176 -10.694 -15.271 1.00 0.00 H new ATOM 0 HG2 LYS A 3 5.206 -11.247 -13.518 1.00 0.00 H new ATOM 0 HG3 LYS A 3 4.032 -12.428 -12.971 1.00 0.00 H new ATOM 0 HD2 LYS A 3 4.053 -13.607 -14.998 1.00 0.00 H new ATOM 0 HD3 LYS A 3 4.421 -12.183 -15.950 1.00 0.00 H new ATOM 0 HE2 LYS A 3 6.763 -12.243 -15.355 1.00 0.00 H new ATOM 0 HE3 LYS A 3 6.478 -13.288 -13.977 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 7.260 -14.571 -15.902 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 5.676 -15.030 -15.497 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 5.952 -14.018 -16.832 1.00 0.00 H new ATOM 71 N LEU A 4 4.784 -9.623 -11.493 1.00 0.00 N ATOM 72 CA LEU A 4 5.049 -9.829 -10.038 1.00 0.00 C ATOM 73 C LEU A 4 4.767 -8.539 -9.263 1.00 0.00 C ATOM 74 O LEU A 4 4.950 -8.468 -8.065 1.00 0.00 O ATOM 75 CB LEU A 4 6.534 -10.188 -9.952 1.00 0.00 C ATOM 76 CG LEU A 4 6.842 -11.348 -10.902 1.00 0.00 C ATOM 77 CD1 LEU A 4 8.258 -11.187 -11.456 1.00 0.00 C ATOM 78 CD2 LEU A 4 6.745 -12.671 -10.139 1.00 0.00 C ATOM 0 H LEU A 4 5.601 -9.379 -12.052 1.00 0.00 H new ATOM 0 HA LEU A 4 4.415 -10.605 -9.609 1.00 0.00 H new ATOM 0 HB2 LEU A 4 7.143 -9.322 -10.211 1.00 0.00 H new ATOM 0 HB3 LEU A 4 6.792 -10.464 -8.930 1.00 0.00 H new ATOM 0 HG LEU A 4 6.125 -11.346 -11.723 1.00 0.00 H new ATOM 0 HD11 LEU A 4 8.480 -12.012 -12.133 1.00 0.00 H new ATOM 0 HD12 LEU A 4 8.332 -10.244 -11.997 1.00 0.00 H new ATOM 0 HD13 LEU A 4 8.973 -11.190 -10.633 1.00 0.00 H new ATOM 0 HD21 LEU A 4 6.964 -13.498 -10.815 1.00 0.00 H new ATOM 0 HD22 LEU A 4 7.464 -12.672 -9.319 1.00 0.00 H new ATOM 0 HD23 LEU A 4 5.738 -12.787 -9.738 1.00 0.00 H new ATOM 90 N PHE A 5 4.327 -7.515 -9.943 1.00 0.00 N ATOM 91 CA PHE A 5 4.038 -6.223 -9.254 1.00 0.00 C ATOM 92 C PHE A 5 2.823 -6.365 -8.334 1.00 0.00 C ATOM 93 O PHE A 5 2.501 -5.480 -7.566 1.00 0.00 O ATOM 94 CB PHE A 5 3.726 -5.243 -10.385 1.00 0.00 C ATOM 95 CG PHE A 5 4.293 -3.875 -10.075 1.00 0.00 C ATOM 96 CD1 PHE A 5 4.682 -3.540 -8.768 1.00 0.00 C ATOM 97 CD2 PHE A 5 4.431 -2.936 -11.105 1.00 0.00 C ATOM 98 CE1 PHE A 5 5.206 -2.270 -8.499 1.00 0.00 C ATOM 99 CE2 PHE A 5 4.955 -1.667 -10.833 1.00 0.00 C ATOM 100 CZ PHE A 5 5.342 -1.333 -9.531 1.00 0.00 C ATOM 0 H PHE A 5 4.155 -7.517 -10.948 1.00 0.00 H new ATOM 0 HA PHE A 5 4.871 -5.894 -8.632 1.00 0.00 H new ATOM 0 HB2 PHE A 5 4.146 -5.613 -11.320 1.00 0.00 H new ATOM 0 HB3 PHE A 5 2.647 -5.172 -10.525 1.00 0.00 H new ATOM 0 HD1 PHE A 5 4.577 -4.261 -7.971 1.00 0.00 H new ATOM 0 HD2 PHE A 5 4.133 -3.192 -12.111 1.00 0.00 H new ATOM 0 HE1 PHE A 5 5.506 -2.012 -7.494 1.00 0.00 H new ATOM 0 HE2 PHE A 5 5.061 -0.945 -11.629 1.00 0.00 H new ATOM 0 HZ PHE A 5 5.745 -0.353 -9.322 1.00 0.00 H new ATOM 110 N LYS A 6 2.140 -7.468 -8.421 1.00 0.00 N ATOM 111 CA LYS A 6 0.933 -7.678 -7.570 1.00 0.00 C ATOM 112 C LYS A 6 1.331 -7.916 -6.109 1.00 0.00 C ATOM 113 O LYS A 6 0.489 -8.078 -5.247 1.00 0.00 O ATOM 114 CB LYS A 6 0.265 -8.921 -8.155 1.00 0.00 C ATOM 115 CG LYS A 6 -1.077 -9.154 -7.464 1.00 0.00 C ATOM 116 CD LYS A 6 -2.211 -8.709 -8.390 1.00 0.00 C ATOM 117 CE LYS A 6 -2.440 -7.202 -8.225 1.00 0.00 C ATOM 118 NZ LYS A 6 -2.595 -6.666 -9.609 1.00 0.00 N ATOM 0 H LYS A 6 2.365 -8.240 -9.048 1.00 0.00 H new ATOM 0 HA LYS A 6 0.272 -6.811 -7.570 1.00 0.00 H new ATOM 0 HB2 LYS A 6 0.116 -8.796 -9.228 1.00 0.00 H new ATOM 0 HB3 LYS A 6 0.910 -9.790 -8.022 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -1.191 -10.209 -7.213 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -1.118 -8.597 -6.528 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -1.961 -8.939 -9.426 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -3.124 -9.255 -8.153 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -3.329 -7.004 -7.626 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -1.600 -6.731 -7.714 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -2.755 -5.639 -9.568 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -1.732 -6.860 -10.155 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -3.407 -7.124 -10.070 1.00 0.00 H new ATOM 132 N LYS A 7 2.601 -7.944 -5.824 1.00 0.00 N ATOM 133 CA LYS A 7 3.046 -8.179 -4.420 1.00 0.00 C ATOM 134 C LYS A 7 2.468 -7.114 -3.482 1.00 0.00 C ATOM 135 O LYS A 7 1.652 -7.402 -2.628 1.00 0.00 O ATOM 136 CB LYS A 7 4.570 -8.076 -4.472 1.00 0.00 C ATOM 137 CG LYS A 7 5.187 -9.385 -3.982 1.00 0.00 C ATOM 138 CD LYS A 7 5.984 -10.035 -5.117 1.00 0.00 C ATOM 139 CE LYS A 7 6.401 -11.449 -4.708 1.00 0.00 C ATOM 140 NZ LYS A 7 7.880 -11.379 -4.537 1.00 0.00 N ATOM 0 H LYS A 7 3.352 -7.814 -6.502 1.00 0.00 H new ATOM 0 HA LYS A 7 2.709 -9.143 -4.039 1.00 0.00 H new ATOM 0 HB2 LYS A 7 4.896 -7.867 -5.491 1.00 0.00 H new ATOM 0 HB3 LYS A 7 4.910 -7.247 -3.852 1.00 0.00 H new ATOM 0 HG2 LYS A 7 5.839 -9.195 -3.129 1.00 0.00 H new ATOM 0 HG3 LYS A 7 4.404 -10.062 -3.640 1.00 0.00 H new ATOM 0 HD2 LYS A 7 5.381 -10.071 -6.024 1.00 0.00 H new ATOM 0 HD3 LYS A 7 6.866 -9.436 -5.345 1.00 0.00 H new ATOM 0 HE2 LYS A 7 5.911 -11.754 -3.783 1.00 0.00 H new ATOM 0 HE3 LYS A 7 6.126 -12.178 -5.470 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 8.242 -12.313 -4.256 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 8.320 -11.093 -5.435 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 8.112 -10.682 -3.801 1.00 0.00 H new ATOM 154 N ILE A 8 2.890 -5.888 -3.628 1.00 0.00 N ATOM 155 CA ILE A 8 2.371 -4.806 -2.738 1.00 0.00 C ATOM 156 C ILE A 8 0.851 -4.923 -2.585 1.00 0.00 C ATOM 157 O ILE A 8 0.107 -4.570 -3.478 1.00 0.00 O ATOM 158 CB ILE A 8 2.740 -3.503 -3.444 1.00 0.00 C ATOM 159 CG1 ILE A 8 4.264 -3.383 -3.521 1.00 0.00 C ATOM 160 CG2 ILE A 8 2.173 -2.317 -2.660 1.00 0.00 C ATOM 161 CD1 ILE A 8 4.855 -3.477 -2.113 1.00 0.00 C ATOM 0 H ILE A 8 3.572 -5.587 -4.324 1.00 0.00 H new ATOM 0 HA ILE A 8 2.793 -4.861 -1.735 1.00 0.00 H new ATOM 0 HB ILE A 8 2.322 -3.503 -4.451 1.00 0.00 H new ATOM 0 HG12 ILE A 8 4.670 -4.174 -4.151 1.00 0.00 H new ATOM 0 HG13 ILE A 8 4.542 -2.435 -3.981 1.00 0.00 H new ATOM 0 HG21 ILE A 8 2.437 -1.388 -3.165 1.00 0.00 H new ATOM 0 HG22 ILE A 8 1.088 -2.404 -2.603 1.00 0.00 H new ATOM 0 HG23 ILE A 8 2.590 -2.314 -1.653 1.00 0.00 H new ATOM 0 HD11 ILE A 8 5.940 -3.392 -2.167 1.00 0.00 H new ATOM 0 HD12 ILE A 8 4.458 -2.670 -1.497 1.00 0.00 H new ATOM 0 HD13 ILE A 8 4.588 -4.436 -1.670 1.00 0.00 H new ATOM 173 N PRO A 9 0.445 -5.420 -1.446 1.00 0.00 N ATOM 174 CA PRO A 9 -0.999 -5.595 -1.156 1.00 0.00 C ATOM 175 C PRO A 9 -1.650 -4.253 -0.804 1.00 0.00 C ATOM 176 O PRO A 9 -2.067 -4.032 0.315 1.00 0.00 O ATOM 177 CB PRO A 9 -1.011 -6.525 0.051 1.00 0.00 C ATOM 178 CG PRO A 9 0.312 -6.317 0.722 1.00 0.00 C ATOM 179 CD PRO A 9 1.291 -5.866 -0.334 1.00 0.00 C ATOM 0 HA PRO A 9 -1.556 -5.989 -2.006 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -1.835 -6.286 0.723 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -1.139 -7.564 -0.254 1.00 0.00 H new ATOM 0 HG2 PRO A 9 0.228 -5.570 1.511 1.00 0.00 H new ATOM 0 HG3 PRO A 9 0.653 -7.240 1.192 1.00 0.00 H new ATOM 0 HD2 PRO A 9 1.926 -5.059 0.031 1.00 0.00 H new ATOM 0 HD3 PRO A 9 1.951 -6.679 -0.637 1.00 0.00 H new ATOM 187 N LYS A 10 -1.747 -3.360 -1.748 1.00 0.00 N ATOM 188 CA LYS A 10 -2.381 -2.041 -1.458 1.00 0.00 C ATOM 189 C LYS A 10 -3.904 -2.154 -1.580 1.00 0.00 C ATOM 190 O LYS A 10 -4.628 -1.201 -1.369 1.00 0.00 O ATOM 191 CB LYS A 10 -1.826 -1.093 -2.521 1.00 0.00 C ATOM 192 CG LYS A 10 -0.961 -0.022 -1.852 1.00 0.00 C ATOM 193 CD LYS A 10 -1.622 1.347 -2.024 1.00 0.00 C ATOM 194 CE LYS A 10 -0.705 2.251 -2.848 1.00 0.00 C ATOM 195 NZ LYS A 10 -1.603 3.291 -3.425 1.00 0.00 N ATOM 0 H LYS A 10 -1.417 -3.484 -2.705 1.00 0.00 H new ATOM 0 HA LYS A 10 -2.166 -1.689 -0.449 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -1.235 -1.651 -3.247 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -2.644 -0.625 -3.068 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -0.838 -0.248 -0.793 1.00 0.00 H new ATOM 0 HG3 LYS A 10 0.035 -0.015 -2.294 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -2.586 1.238 -2.521 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -1.814 1.796 -1.049 1.00 0.00 H new ATOM 0 HE2 LYS A 10 0.069 2.700 -2.226 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -0.198 1.689 -3.632 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -1.044 3.949 -4.004 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -2.326 2.835 -4.018 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -2.067 3.815 -2.656 1.00 0.00 H new ATOM 209 N PHE A 11 -4.394 -3.316 -1.921 1.00 0.00 N ATOM 210 CA PHE A 11 -5.867 -3.502 -2.064 1.00 0.00 C ATOM 211 C PHE A 11 -6.570 -3.288 -0.720 1.00 0.00 C ATOM 212 O PHE A 11 -7.692 -2.828 -0.661 1.00 0.00 O ATOM 213 CB PHE A 11 -6.033 -4.949 -2.527 1.00 0.00 C ATOM 214 CG PHE A 11 -7.120 -5.026 -3.571 1.00 0.00 C ATOM 215 CD1 PHE A 11 -8.463 -5.081 -3.181 1.00 0.00 C ATOM 216 CD2 PHE A 11 -6.784 -5.048 -4.929 1.00 0.00 C ATOM 217 CE1 PHE A 11 -9.470 -5.157 -4.151 1.00 0.00 C ATOM 218 CE2 PHE A 11 -7.789 -5.123 -5.898 1.00 0.00 C ATOM 219 CZ PHE A 11 -9.134 -5.179 -5.509 1.00 0.00 C ATOM 0 H PHE A 11 -3.834 -4.148 -2.107 1.00 0.00 H new ATOM 0 HA PHE A 11 -6.305 -2.790 -2.763 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -5.094 -5.320 -2.938 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -6.284 -5.586 -1.679 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -8.722 -5.065 -2.133 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -5.747 -5.007 -5.229 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -10.507 -5.199 -3.851 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -7.529 -5.138 -6.946 1.00 0.00 H new ATOM 0 HZ PHE A 11 -9.911 -5.239 -6.257 1.00 0.00 H new ATOM 229 N LEU A 12 -5.921 -3.629 0.359 1.00 0.00 N ATOM 230 CA LEU A 12 -6.555 -3.457 1.699 1.00 0.00 C ATOM 231 C LEU A 12 -6.974 -2.000 1.921 1.00 0.00 C ATOM 232 O LEU A 12 -8.011 -1.728 2.494 1.00 0.00 O ATOM 233 CB LEU A 12 -5.473 -3.860 2.698 1.00 0.00 C ATOM 234 CG LEU A 12 -5.637 -5.338 3.055 1.00 0.00 C ATOM 235 CD1 LEU A 12 -4.903 -6.194 2.022 1.00 0.00 C ATOM 236 CD2 LEU A 12 -5.049 -5.594 4.445 1.00 0.00 C ATOM 0 H LEU A 12 -4.979 -4.020 0.372 1.00 0.00 H new ATOM 0 HA LEU A 12 -7.459 -4.058 1.803 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -4.485 -3.685 2.272 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -5.546 -3.247 3.596 1.00 0.00 H new ATOM 0 HG LEU A 12 -6.695 -5.599 3.056 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -5.019 -7.248 2.275 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -5.322 -6.010 1.033 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -3.844 -5.935 2.021 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -5.165 -6.647 4.701 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -3.990 -5.335 4.445 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -5.572 -4.982 5.180 1.00 0.00 H new ATOM 248 N HIS A 13 -6.181 -1.062 1.481 1.00 0.00 N ATOM 249 CA HIS A 13 -6.546 0.372 1.681 1.00 0.00 C ATOM 250 C HIS A 13 -7.685 0.765 0.740 1.00 0.00 C ATOM 251 O HIS A 13 -8.378 1.738 0.962 1.00 0.00 O ATOM 252 CB HIS A 13 -5.282 1.164 1.344 1.00 0.00 C ATOM 253 CG HIS A 13 -5.599 2.634 1.364 1.00 0.00 C ATOM 254 ND1 HIS A 13 -4.953 3.545 0.542 1.00 0.00 N ATOM 255 CD2 HIS A 13 -6.497 3.366 2.101 1.00 0.00 C ATOM 256 CE1 HIS A 13 -5.467 4.762 0.802 1.00 0.00 C ATOM 257 NE2 HIS A 13 -6.412 4.709 1.745 1.00 0.00 N ATOM 0 H HIS A 13 -5.300 -1.224 0.994 1.00 0.00 H new ATOM 0 HA HIS A 13 -6.888 0.566 2.698 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -4.495 0.940 2.064 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -4.908 0.874 0.362 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -7.168 2.961 2.844 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -5.154 5.670 0.309 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -6.955 5.486 2.123 1.00 0.00 H new ATOM 265 N SER A 14 -7.881 0.020 -0.312 1.00 0.00 N ATOM 266 CA SER A 14 -8.974 0.358 -1.267 1.00 0.00 C ATOM 267 C SER A 14 -10.332 -0.002 -0.664 1.00 0.00 C ATOM 268 O SER A 14 -11.371 0.347 -1.190 1.00 0.00 O ATOM 269 CB SER A 14 -8.694 -0.484 -2.510 1.00 0.00 C ATOM 270 OG SER A 14 -8.956 0.292 -3.671 1.00 0.00 O ATOM 0 H SER A 14 -7.333 -0.806 -0.552 1.00 0.00 H new ATOM 0 HA SER A 14 -9.004 1.423 -1.499 1.00 0.00 H new ATOM 0 HB2 SER A 14 -7.657 -0.820 -2.510 1.00 0.00 H new ATOM 0 HB3 SER A 14 -9.319 -1.377 -2.507 1.00 0.00 H new ATOM 0 HG SER A 14 -8.776 -0.245 -4.471 1.00 0.00 H new ATOM 276 N ALA A 15 -10.329 -0.689 0.441 1.00 0.00 N ATOM 277 CA ALA A 15 -11.619 -1.067 1.087 1.00 0.00 C ATOM 278 C ALA A 15 -12.374 0.195 1.513 1.00 0.00 C ATOM 279 O ALA A 15 -13.569 0.175 1.738 1.00 0.00 O ATOM 280 CB ALA A 15 -11.222 -1.897 2.308 1.00 0.00 C ATOM 0 H ALA A 15 -9.490 -1.006 0.927 1.00 0.00 H new ATOM 0 HA ALA A 15 -12.276 -1.623 0.418 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -12.119 -2.215 2.839 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -10.662 -2.774 1.985 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -10.602 -1.294 2.971 1.00 0.00 H new ATOM 286 N LYS A 16 -11.680 1.295 1.623 1.00 0.00 N ATOM 287 CA LYS A 16 -12.345 2.566 2.032 1.00 0.00 C ATOM 288 C LYS A 16 -13.309 3.040 0.941 1.00 0.00 C ATOM 289 O LYS A 16 -14.061 3.976 1.129 1.00 0.00 O ATOM 290 CB LYS A 16 -11.203 3.568 2.203 1.00 0.00 C ATOM 291 CG LYS A 16 -11.615 4.646 3.209 1.00 0.00 C ATOM 292 CD LYS A 16 -10.366 5.236 3.867 1.00 0.00 C ATOM 293 CE LYS A 16 -10.678 5.595 5.322 1.00 0.00 C ATOM 294 NZ LYS A 16 -10.189 4.435 6.119 1.00 0.00 N ATOM 0 H LYS A 16 -10.678 1.369 1.447 1.00 0.00 H new ATOM 0 HA LYS A 16 -12.932 2.448 2.943 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -10.305 3.056 2.550 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -10.959 4.025 1.244 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -12.179 5.431 2.706 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -12.271 4.219 3.967 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -9.547 4.518 3.826 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -10.040 6.123 3.324 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -10.176 6.516 5.617 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -11.746 5.753 5.469 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -10.368 4.607 7.129 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -10.689 3.573 5.821 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -9.168 4.313 5.964 1.00 0.00 H new ATOM 308 N LYS A 17 -13.293 2.408 -0.201 1.00 0.00 N ATOM 309 CA LYS A 17 -14.207 2.836 -1.300 1.00 0.00 C ATOM 310 C LYS A 17 -15.645 2.951 -0.786 1.00 0.00 C ATOM 311 O LYS A 17 -16.434 3.721 -1.296 1.00 0.00 O ATOM 312 CB LYS A 17 -14.103 1.738 -2.359 1.00 0.00 C ATOM 313 CG LYS A 17 -13.109 2.168 -3.439 1.00 0.00 C ATOM 314 CD LYS A 17 -13.868 2.761 -4.630 1.00 0.00 C ATOM 315 CE LYS A 17 -13.446 4.219 -4.832 1.00 0.00 C ATOM 316 NZ LYS A 17 -13.108 4.325 -6.280 1.00 0.00 N ATOM 0 H LYS A 17 -12.689 1.616 -0.421 1.00 0.00 H new ATOM 0 HA LYS A 17 -13.935 3.813 -1.699 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -13.777 0.804 -1.900 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -15.081 1.551 -2.803 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -12.414 2.904 -3.035 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -12.516 1.313 -3.762 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -13.660 2.183 -5.531 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -14.942 2.703 -4.455 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -14.250 4.904 -4.563 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -12.590 4.472 -4.207 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -12.809 5.297 -6.496 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -12.335 3.667 -6.505 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -13.944 4.085 -6.850 1.00 0.00 H new ATOM 330 N PHE A 18 -15.997 2.194 0.218 1.00 0.00 N ATOM 331 CA PHE A 18 -17.389 2.272 0.749 1.00 0.00 C ATOM 332 C PHE A 18 -17.691 3.688 1.243 1.00 0.00 C ATOM 333 O PHE A 18 -18.464 4.408 0.641 1.00 0.00 O ATOM 334 CB PHE A 18 -17.435 1.278 1.909 1.00 0.00 C ATOM 335 CG PHE A 18 -18.855 0.802 2.098 1.00 0.00 C ATOM 336 CD1 PHE A 18 -19.899 1.731 2.187 1.00 0.00 C ATOM 337 CD2 PHE A 18 -19.130 -0.570 2.180 1.00 0.00 C ATOM 338 CE1 PHE A 18 -21.216 1.291 2.359 1.00 0.00 C ATOM 339 CE2 PHE A 18 -20.448 -1.009 2.353 1.00 0.00 C ATOM 340 CZ PHE A 18 -21.490 -0.080 2.442 1.00 0.00 C ATOM 0 H PHE A 18 -15.386 1.529 0.691 1.00 0.00 H new ATOM 0 HA PHE A 18 -18.131 2.038 -0.014 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -16.779 0.432 1.705 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -17.072 1.749 2.822 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -19.687 2.788 2.123 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -18.326 -1.288 2.110 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -22.021 2.008 2.428 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -20.660 -2.066 2.418 1.00 0.00 H new ATOM 0 HZ PHE A 18 -22.506 -0.420 2.575 1.00 0.00 H new HETATM 350 N NH2 A 19 -17.109 4.124 2.327 1.00 0.00 N TER 353 NH2 A 19