USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 182 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+ 169:sc= -0.0119 (180deg=-0.22) USER MOD Single : A 7 LYS NZ :NH3+ 151:sc= -1.07 (180deg=-1.77) USER MOD Single : A 9 LYS NZ :NH3+ 146:sc= -0.594 (180deg=-3.43!) USER MOD Single : A 12 HIS : no HD1:sc= 0 X(o=0,f=-0.008) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ -163:sc= -0.0185 (180deg=-0.318) USER MOD Single : A 16 LYS NZ :NH3+ 139:sc= -0.36 (180deg=-1.92!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 9.638 -1.098 6.186 1.00 0.00 N ATOM 2 CA LYS A 1 9.606 -0.150 5.036 1.00 0.00 C ATOM 3 C LYS A 1 10.258 -0.785 3.806 1.00 0.00 C ATOM 4 O LYS A 1 11.370 -0.460 3.440 1.00 0.00 O ATOM 5 CB LYS A 1 10.409 1.063 5.501 1.00 0.00 C ATOM 6 CG LYS A 1 9.452 2.206 5.842 1.00 0.00 C ATOM 7 CD LYS A 1 9.867 3.463 5.079 1.00 0.00 C ATOM 8 CE LYS A 1 10.411 4.501 6.063 1.00 0.00 C ATOM 9 NZ LYS A 1 11.811 4.074 6.335 1.00 0.00 N ATOM 0 H1 LYS A 1 9.192 -0.654 7.014 1.00 0.00 H new ATOM 0 H2 LYS A 1 9.120 -1.964 5.936 1.00 0.00 H new ATOM 0 H3 LYS A 1 10.625 -1.338 6.411 1.00 0.00 H new ATOM 0 HA LYS A 1 8.589 0.118 4.752 1.00 0.00 H new ATOM 0 HB2 LYS A 1 11.008 0.803 6.374 1.00 0.00 H new ATOM 0 HB3 LYS A 1 11.102 1.375 4.720 1.00 0.00 H new ATOM 0 HG2 LYS A 1 8.431 1.930 5.580 1.00 0.00 H new ATOM 0 HG3 LYS A 1 9.465 2.398 6.915 1.00 0.00 H new ATOM 0 HD2 LYS A 1 10.626 3.217 4.337 1.00 0.00 H new ATOM 0 HD3 LYS A 1 9.013 3.871 4.538 1.00 0.00 H new ATOM 0 HE2 LYS A 1 10.380 5.504 5.637 1.00 0.00 H new ATOM 0 HE3 LYS A 1 9.820 4.525 6.979 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 12.253 4.737 7.003 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 11.809 3.119 6.746 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 12.351 4.067 5.446 1.00 0.00 H new ATOM 25 N TRP A 2 9.570 -1.690 3.163 1.00 0.00 N ATOM 26 CA TRP A 2 10.146 -2.348 1.954 1.00 0.00 C ATOM 27 C TRP A 2 9.969 -1.448 0.727 1.00 0.00 C ATOM 28 O TRP A 2 9.857 -0.243 0.837 1.00 0.00 O ATOM 29 CB TRP A 2 9.343 -3.635 1.787 1.00 0.00 C ATOM 30 CG TRP A 2 10.280 -4.795 1.711 1.00 0.00 C ATOM 31 CD1 TRP A 2 10.139 -5.854 0.883 1.00 0.00 C ATOM 32 CD2 TRP A 2 11.498 -5.028 2.473 1.00 0.00 C ATOM 33 NE1 TRP A 2 11.194 -6.725 1.089 1.00 0.00 N ATOM 34 CE2 TRP A 2 12.058 -6.259 2.061 1.00 0.00 C ATOM 35 CE3 TRP A 2 12.165 -4.298 3.475 1.00 0.00 C ATOM 36 CZ2 TRP A 2 13.239 -6.749 2.619 1.00 0.00 C ATOM 37 CZ3 TRP A 2 13.355 -4.788 4.039 1.00 0.00 C ATOM 38 CH2 TRP A 2 13.889 -6.013 3.613 1.00 0.00 C ATOM 0 H TRP A 2 8.634 -2.002 3.422 1.00 0.00 H new ATOM 0 HA TRP A 2 11.214 -2.540 2.058 1.00 0.00 H new ATOM 0 HB2 TRP A 2 8.658 -3.761 2.625 1.00 0.00 H new ATOM 0 HB3 TRP A 2 8.736 -3.584 0.883 1.00 0.00 H new ATOM 0 HD1 TRP A 2 9.335 -5.997 0.177 1.00 0.00 H new ATOM 0 HE1 TRP A 2 11.319 -7.603 0.585 1.00 0.00 H new ATOM 0 HE3 TRP A 2 11.760 -3.356 3.812 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 13.648 -7.691 2.285 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 13.861 -4.218 4.804 1.00 0.00 H new ATOM 0 HH2 TRP A 2 14.802 -6.387 4.053 1.00 0.00 H new ATOM 49 N LYS A 3 9.938 -2.025 -0.444 1.00 0.00 N ATOM 50 CA LYS A 3 9.762 -1.201 -1.673 1.00 0.00 C ATOM 51 C LYS A 3 8.328 -0.670 -1.749 1.00 0.00 C ATOM 52 O LYS A 3 7.945 0.210 -1.004 1.00 0.00 O ATOM 53 CB LYS A 3 10.062 -2.153 -2.830 1.00 0.00 C ATOM 54 CG LYS A 3 11.492 -2.678 -2.705 1.00 0.00 C ATOM 55 CD LYS A 3 12.182 -2.601 -4.067 1.00 0.00 C ATOM 56 CE LYS A 3 13.697 -2.708 -3.882 1.00 0.00 C ATOM 57 NZ LYS A 3 14.272 -2.282 -5.188 1.00 0.00 N ATOM 0 H LYS A 3 10.027 -3.029 -0.602 1.00 0.00 H new ATOM 0 HA LYS A 3 10.416 -0.329 -1.692 1.00 0.00 H new ATOM 0 HB2 LYS A 3 9.357 -2.984 -2.822 1.00 0.00 H new ATOM 0 HB3 LYS A 3 9.935 -1.636 -3.781 1.00 0.00 H new ATOM 0 HG2 LYS A 3 12.044 -2.090 -1.972 1.00 0.00 H new ATOM 0 HG3 LYS A 3 11.483 -3.708 -2.347 1.00 0.00 H new ATOM 0 HD2 LYS A 3 11.827 -3.405 -4.712 1.00 0.00 H new ATOM 0 HD3 LYS A 3 11.931 -1.662 -4.560 1.00 0.00 H new ATOM 0 HE2 LYS A 3 14.042 -2.068 -3.070 1.00 0.00 H new ATOM 0 HE3 LYS A 3 13.994 -3.727 -3.633 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 15.310 -2.328 -5.142 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 13.931 -2.914 -5.940 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 13.978 -1.306 -5.395 1.00 0.00 H new ATOM 71 N LEU A 4 7.525 -1.198 -2.632 1.00 0.00 N ATOM 72 CA LEU A 4 6.117 -0.719 -2.737 1.00 0.00 C ATOM 73 C LEU A 4 5.261 -1.354 -1.637 1.00 0.00 C ATOM 74 O LEU A 4 4.053 -1.221 -1.623 1.00 0.00 O ATOM 75 CB LEU A 4 5.645 -1.182 -4.116 1.00 0.00 C ATOM 76 CG LEU A 4 6.025 -0.137 -5.166 1.00 0.00 C ATOM 77 CD1 LEU A 4 6.786 -0.815 -6.308 1.00 0.00 C ATOM 78 CD2 LEU A 4 4.755 0.518 -5.718 1.00 0.00 C ATOM 0 H LEU A 4 7.782 -1.939 -3.284 1.00 0.00 H new ATOM 0 HA LEU A 4 6.037 0.362 -2.619 1.00 0.00 H new ATOM 0 HB2 LEU A 4 6.098 -2.142 -4.363 1.00 0.00 H new ATOM 0 HB3 LEU A 4 4.565 -1.331 -4.111 1.00 0.00 H new ATOM 0 HG LEU A 4 6.657 0.624 -4.709 1.00 0.00 H new ATOM 0 HD11 LEU A 4 7.057 -0.071 -7.057 1.00 0.00 H new ATOM 0 HD12 LEU A 4 7.690 -1.282 -5.916 1.00 0.00 H new ATOM 0 HD13 LEU A 4 6.154 -1.576 -6.765 1.00 0.00 H new ATOM 0 HD21 LEU A 4 5.026 1.263 -6.466 1.00 0.00 H new ATOM 0 HD22 LEU A 4 4.123 -0.243 -6.175 1.00 0.00 H new ATOM 0 HD23 LEU A 4 4.212 1.001 -4.905 1.00 0.00 H new ATOM 90 N PHE A 5 5.876 -2.047 -0.715 1.00 0.00 N ATOM 91 CA PHE A 5 5.093 -2.693 0.374 1.00 0.00 C ATOM 92 C PHE A 5 4.175 -1.675 1.044 1.00 0.00 C ATOM 93 O PHE A 5 3.201 -2.024 1.682 1.00 0.00 O ATOM 94 CB PHE A 5 6.130 -3.217 1.367 1.00 0.00 C ATOM 95 CG PHE A 5 5.417 -3.828 2.550 1.00 0.00 C ATOM 96 CD1 PHE A 5 4.907 -5.130 2.463 1.00 0.00 C ATOM 97 CD2 PHE A 5 5.261 -3.094 3.731 1.00 0.00 C ATOM 98 CE1 PHE A 5 4.242 -5.695 3.555 1.00 0.00 C ATOM 99 CE2 PHE A 5 4.596 -3.659 4.825 1.00 0.00 C ATOM 100 CZ PHE A 5 4.087 -4.960 4.737 1.00 0.00 C ATOM 0 H PHE A 5 6.885 -2.192 -0.671 1.00 0.00 H new ATOM 0 HA PHE A 5 4.457 -3.494 -0.003 1.00 0.00 H new ATOM 0 HB2 PHE A 5 6.768 -3.960 0.888 1.00 0.00 H new ATOM 0 HB3 PHE A 5 6.778 -2.405 1.697 1.00 0.00 H new ATOM 0 HD1 PHE A 5 5.028 -5.697 1.552 1.00 0.00 H new ATOM 0 HD2 PHE A 5 5.654 -2.090 3.798 1.00 0.00 H new ATOM 0 HE1 PHE A 5 3.848 -6.698 3.487 1.00 0.00 H new ATOM 0 HE2 PHE A 5 4.476 -3.092 5.736 1.00 0.00 H new ATOM 0 HZ PHE A 5 3.574 -5.397 5.581 1.00 0.00 H new ATOM 110 N LYS A 6 4.470 -0.418 0.899 1.00 0.00 N ATOM 111 CA LYS A 6 3.604 0.619 1.524 1.00 0.00 C ATOM 112 C LYS A 6 2.380 0.859 0.642 1.00 0.00 C ATOM 113 O LYS A 6 1.391 1.423 1.066 1.00 0.00 O ATOM 114 CB LYS A 6 4.479 1.875 1.640 1.00 0.00 C ATOM 115 CG LYS A 6 4.615 2.576 0.282 1.00 0.00 C ATOM 116 CD LYS A 6 5.889 2.099 -0.419 1.00 0.00 C ATOM 117 CE LYS A 6 6.584 3.293 -1.080 1.00 0.00 C ATOM 118 NZ LYS A 6 6.340 3.120 -2.540 1.00 0.00 N ATOM 0 H LYS A 6 5.270 -0.062 0.377 1.00 0.00 H new ATOM 0 HA LYS A 6 3.231 0.323 2.504 1.00 0.00 H new ATOM 0 HB2 LYS A 6 4.042 2.561 2.366 1.00 0.00 H new ATOM 0 HB3 LYS A 6 5.466 1.602 2.013 1.00 0.00 H new ATOM 0 HG2 LYS A 6 3.745 2.361 -0.338 1.00 0.00 H new ATOM 0 HG3 LYS A 6 4.648 3.657 0.421 1.00 0.00 H new ATOM 0 HD2 LYS A 6 6.558 1.627 0.301 1.00 0.00 H new ATOM 0 HD3 LYS A 6 5.645 1.346 -1.168 1.00 0.00 H new ATOM 0 HE2 LYS A 6 6.175 4.237 -0.720 1.00 0.00 H new ATOM 0 HE3 LYS A 6 7.651 3.302 -0.856 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 6.620 3.986 -3.044 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 6.900 2.318 -2.893 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 5.330 2.935 -2.704 1.00 0.00 H new ATOM 132 N LYS A 7 2.444 0.414 -0.578 1.00 0.00 N ATOM 133 CA LYS A 7 1.291 0.585 -1.504 1.00 0.00 C ATOM 134 C LYS A 7 0.404 -0.659 -1.446 1.00 0.00 C ATOM 135 O LYS A 7 -0.682 -0.690 -1.989 1.00 0.00 O ATOM 136 CB LYS A 7 1.910 0.743 -2.894 1.00 0.00 C ATOM 137 CG LYS A 7 2.798 1.988 -2.927 1.00 0.00 C ATOM 138 CD LYS A 7 1.935 3.243 -2.770 1.00 0.00 C ATOM 139 CE LYS A 7 2.580 4.178 -1.745 1.00 0.00 C ATOM 140 NZ LYS A 7 1.833 3.935 -0.479 1.00 0.00 N ATOM 0 H LYS A 7 3.251 -0.065 -0.978 1.00 0.00 H new ATOM 0 HA LYS A 7 0.669 1.442 -1.246 1.00 0.00 H new ATOM 0 HB2 LYS A 7 2.497 -0.141 -3.143 1.00 0.00 H new ATOM 0 HB3 LYS A 7 1.124 0.825 -3.645 1.00 0.00 H new ATOM 0 HG2 LYS A 7 3.537 1.941 -2.127 1.00 0.00 H new ATOM 0 HG3 LYS A 7 3.348 2.029 -3.867 1.00 0.00 H new ATOM 0 HD2 LYS A 7 1.834 3.751 -3.729 1.00 0.00 H new ATOM 0 HD3 LYS A 7 0.931 2.969 -2.447 1.00 0.00 H new ATOM 0 HE2 LYS A 7 3.641 3.961 -1.625 1.00 0.00 H new ATOM 0 HE3 LYS A 7 2.501 5.220 -2.056 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 2.457 4.117 0.333 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 1.011 4.571 -0.433 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 1.508 2.947 -0.452 1.00 0.00 H new ATOM 154 N ILE A 8 0.860 -1.683 -0.780 1.00 0.00 N ATOM 155 CA ILE A 8 0.045 -2.925 -0.670 1.00 0.00 C ATOM 156 C ILE A 8 -0.996 -2.748 0.422 1.00 0.00 C ATOM 157 O ILE A 8 -2.090 -3.273 0.354 1.00 0.00 O ATOM 158 CB ILE A 8 1.039 -4.030 -0.303 1.00 0.00 C ATOM 159 CG1 ILE A 8 2.021 -4.238 -1.456 1.00 0.00 C ATOM 160 CG2 ILE A 8 0.282 -5.333 -0.043 1.00 0.00 C ATOM 161 CD1 ILE A 8 1.242 -4.499 -2.746 1.00 0.00 C ATOM 0 H ILE A 8 1.763 -1.713 -0.307 1.00 0.00 H new ATOM 0 HA ILE A 8 -0.487 -3.163 -1.591 1.00 0.00 H new ATOM 0 HB ILE A 8 1.586 -3.740 0.594 1.00 0.00 H new ATOM 0 HG12 ILE A 8 2.654 -3.358 -1.572 1.00 0.00 H new ATOM 0 HG13 ILE A 8 2.680 -5.079 -1.240 1.00 0.00 H new ATOM 0 HG21 ILE A 8 0.990 -6.119 0.218 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -0.419 -5.189 0.779 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -0.265 -5.621 -0.941 1.00 0.00 H new ATOM 0 HD11 ILE A 8 1.941 -4.648 -3.569 1.00 0.00 H new ATOM 0 HD12 ILE A 8 0.628 -5.391 -2.626 1.00 0.00 H new ATOM 0 HD13 ILE A 8 0.601 -3.644 -2.964 1.00 0.00 H new ATOM 173 N LYS A 9 -0.667 -1.988 1.417 1.00 0.00 N ATOM 174 CA LYS A 9 -1.634 -1.736 2.514 1.00 0.00 C ATOM 175 C LYS A 9 -2.647 -0.708 2.026 1.00 0.00 C ATOM 176 O LYS A 9 -3.831 -0.802 2.278 1.00 0.00 O ATOM 177 CB LYS A 9 -0.786 -1.194 3.672 1.00 0.00 C ATOM 178 CG LYS A 9 -1.597 -0.189 4.491 1.00 0.00 C ATOM 179 CD LYS A 9 -1.534 1.181 3.810 1.00 0.00 C ATOM 180 CE LYS A 9 -1.446 2.286 4.869 1.00 0.00 C ATOM 181 NZ LYS A 9 -0.372 1.848 5.807 1.00 0.00 N ATOM 0 H LYS A 9 0.236 -1.526 1.521 1.00 0.00 H new ATOM 0 HA LYS A 9 -2.190 -2.620 2.828 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -0.460 -2.016 4.310 1.00 0.00 H new ATOM 0 HB3 LYS A 9 0.113 -0.716 3.282 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -2.632 -0.520 4.574 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -1.201 -0.123 5.504 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -0.669 1.229 3.149 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -2.418 1.329 3.189 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -1.204 3.247 4.415 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -2.396 2.409 5.389 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 0.139 2.681 6.163 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -0.797 1.335 6.606 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 0.292 1.222 5.307 1.00 0.00 H new ATOM 195 N PHE A 10 -2.174 0.261 1.307 1.00 0.00 N ATOM 196 CA PHE A 10 -3.082 1.304 0.761 1.00 0.00 C ATOM 197 C PHE A 10 -3.880 0.708 -0.398 1.00 0.00 C ATOM 198 O PHE A 10 -4.891 1.236 -0.817 1.00 0.00 O ATOM 199 CB PHE A 10 -2.155 2.427 0.278 1.00 0.00 C ATOM 200 CG PHE A 10 -2.864 3.271 -0.754 1.00 0.00 C ATOM 201 CD1 PHE A 10 -2.955 2.825 -2.078 1.00 0.00 C ATOM 202 CD2 PHE A 10 -3.433 4.496 -0.387 1.00 0.00 C ATOM 203 CE1 PHE A 10 -3.614 3.604 -3.035 1.00 0.00 C ATOM 204 CE2 PHE A 10 -4.094 5.275 -1.344 1.00 0.00 C ATOM 205 CZ PHE A 10 -4.185 4.829 -2.669 1.00 0.00 C ATOM 0 H PHE A 10 -1.189 0.379 1.070 1.00 0.00 H new ATOM 0 HA PHE A 10 -3.799 1.676 1.492 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -1.851 3.047 1.121 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -1.247 2.002 -0.149 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -2.516 1.879 -2.361 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -3.362 4.840 0.634 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -3.682 3.260 -4.057 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -4.534 6.220 -1.061 1.00 0.00 H new ATOM 0 HZ PHE A 10 -4.695 5.430 -3.408 1.00 0.00 H new ATOM 215 N LEU A 11 -3.425 -0.401 -0.906 1.00 0.00 N ATOM 216 CA LEU A 11 -4.138 -1.067 -2.032 1.00 0.00 C ATOM 217 C LEU A 11 -5.348 -1.837 -1.498 1.00 0.00 C ATOM 218 O LEU A 11 -6.068 -2.477 -2.237 1.00 0.00 O ATOM 219 CB LEU A 11 -3.111 -2.029 -2.629 1.00 0.00 C ATOM 220 CG LEU A 11 -2.473 -1.394 -3.863 1.00 0.00 C ATOM 221 CD1 LEU A 11 -1.314 -2.266 -4.349 1.00 0.00 C ATOM 222 CD2 LEU A 11 -3.520 -1.282 -4.970 1.00 0.00 C ATOM 0 H LEU A 11 -2.583 -0.880 -0.587 1.00 0.00 H new ATOM 0 HA LEU A 11 -4.510 -0.358 -2.771 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -2.344 -2.263 -1.890 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -3.592 -2.969 -2.899 1.00 0.00 H new ATOM 0 HG LEU A 11 -2.098 -0.403 -3.608 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -0.861 -1.811 -5.229 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -0.567 -2.352 -3.560 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -1.687 -3.258 -4.605 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -3.069 -0.829 -5.853 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -3.891 -2.275 -5.221 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -4.348 -0.661 -4.627 1.00 0.00 H new ATOM 234 N HIS A 12 -5.569 -1.782 -0.212 1.00 0.00 N ATOM 235 CA HIS A 12 -6.721 -2.511 0.381 1.00 0.00 C ATOM 236 C HIS A 12 -7.708 -1.522 0.992 1.00 0.00 C ATOM 237 O HIS A 12 -8.908 -1.704 0.939 1.00 0.00 O ATOM 238 CB HIS A 12 -6.100 -3.396 1.458 1.00 0.00 C ATOM 239 CG HIS A 12 -6.050 -4.818 0.968 1.00 0.00 C ATOM 240 ND1 HIS A 12 -6.788 -5.830 1.560 1.00 0.00 N ATOM 241 CD2 HIS A 12 -5.355 -5.410 -0.058 1.00 0.00 C ATOM 242 CE1 HIS A 12 -6.523 -6.967 0.891 1.00 0.00 C ATOM 243 NE2 HIS A 12 -5.657 -6.767 -0.105 1.00 0.00 N ATOM 0 H HIS A 12 -4.998 -1.261 0.453 1.00 0.00 H new ATOM 0 HA HIS A 12 -7.277 -3.092 -0.355 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -5.096 -3.046 1.697 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -6.685 -3.336 2.376 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -4.677 -4.900 -0.726 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -6.958 -7.926 1.131 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -5.295 -7.460 -0.760 1.00 0.00 H new ATOM 251 N SER A 13 -7.204 -0.476 1.567 1.00 0.00 N ATOM 252 CA SER A 13 -8.095 0.548 2.184 1.00 0.00 C ATOM 253 C SER A 13 -8.523 1.572 1.137 1.00 0.00 C ATOM 254 O SER A 13 -9.645 2.038 1.118 1.00 0.00 O ATOM 255 CB SER A 13 -7.253 1.201 3.280 1.00 0.00 C ATOM 256 OG SER A 13 -7.819 0.900 4.549 1.00 0.00 O ATOM 0 H SER A 13 -6.206 -0.279 1.640 1.00 0.00 H new ATOM 0 HA SER A 13 -9.010 0.114 2.588 1.00 0.00 H new ATOM 0 HB2 SER A 13 -6.227 0.837 3.231 1.00 0.00 H new ATOM 0 HB3 SER A 13 -7.216 2.280 3.132 1.00 0.00 H new ATOM 0 HG SER A 13 -7.280 1.316 5.254 1.00 0.00 H new ATOM 262 N ALA A 14 -7.628 1.917 0.264 1.00 0.00 N ATOM 263 CA ALA A 14 -7.953 2.908 -0.803 1.00 0.00 C ATOM 264 C ALA A 14 -8.600 2.197 -1.994 1.00 0.00 C ATOM 265 O ALA A 14 -8.697 2.740 -3.076 1.00 0.00 O ATOM 266 CB ALA A 14 -6.611 3.517 -1.208 1.00 0.00 C ATOM 0 H ALA A 14 -6.675 1.555 0.239 1.00 0.00 H new ATOM 0 HA ALA A 14 -8.655 3.669 -0.461 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -6.769 4.258 -1.992 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -6.153 3.996 -0.343 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -5.952 2.732 -1.579 1.00 0.00 H new ATOM 272 N LYS A 15 -9.037 0.983 -1.804 1.00 0.00 N ATOM 273 CA LYS A 15 -9.674 0.234 -2.922 1.00 0.00 C ATOM 274 C LYS A 15 -10.821 1.050 -3.522 1.00 0.00 C ATOM 275 O LYS A 15 -11.218 2.068 -2.988 1.00 0.00 O ATOM 276 CB LYS A 15 -10.208 -1.049 -2.284 1.00 0.00 C ATOM 277 CG LYS A 15 -11.039 -0.694 -1.049 1.00 0.00 C ATOM 278 CD LYS A 15 -12.462 -1.229 -1.220 1.00 0.00 C ATOM 279 CE LYS A 15 -12.572 -2.609 -0.568 1.00 0.00 C ATOM 280 NZ LYS A 15 -12.138 -3.568 -1.623 1.00 0.00 N ATOM 0 H LYS A 15 -8.980 0.477 -0.920 1.00 0.00 H new ATOM 0 HA LYS A 15 -8.974 0.028 -3.732 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -10.818 -1.598 -3.001 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -9.380 -1.701 -2.004 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -10.583 -1.122 -0.156 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -11.060 0.387 -0.910 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -13.177 -0.543 -0.766 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -12.712 -1.295 -2.279 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -11.938 -2.680 0.316 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -13.593 -2.813 -0.245 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -12.450 -4.527 -1.370 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -12.559 -3.296 -2.534 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -11.101 -3.551 -1.702 1.00 0.00 H new ATOM 294 N LYS A 16 -11.356 0.612 -4.627 1.00 0.00 N ATOM 295 CA LYS A 16 -12.478 1.362 -5.262 1.00 0.00 C ATOM 296 C LYS A 16 -13.799 1.028 -4.563 1.00 0.00 C ATOM 297 O LYS A 16 -13.836 0.285 -3.603 1.00 0.00 O ATOM 298 CB LYS A 16 -12.500 0.882 -6.713 1.00 0.00 C ATOM 299 CG LYS A 16 -11.693 1.847 -7.582 1.00 0.00 C ATOM 300 CD LYS A 16 -11.846 1.461 -9.054 1.00 0.00 C ATOM 301 CE LYS A 16 -10.625 1.948 -9.842 1.00 0.00 C ATOM 302 NZ LYS A 16 -9.461 1.216 -9.263 1.00 0.00 N ATOM 0 H LYS A 16 -11.066 -0.233 -5.119 1.00 0.00 H new ATOM 0 HA LYS A 16 -12.348 2.442 -5.192 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -12.082 -0.122 -6.781 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -13.527 0.824 -7.073 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -12.038 2.869 -7.426 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -10.642 1.818 -7.295 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -11.945 0.380 -9.149 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -12.755 1.901 -9.463 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -10.733 1.735 -10.905 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -10.499 3.026 -9.744 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -8.824 0.916 -10.028 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -8.947 1.842 -8.610 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -9.799 0.379 -8.746 1.00 0.00 H new ATOM 316 N PHE A 17 -14.885 1.575 -5.035 1.00 0.00 N ATOM 317 CA PHE A 17 -16.201 1.291 -4.395 1.00 0.00 C ATOM 318 C PHE A 17 -17.001 0.297 -5.243 1.00 0.00 C ATOM 319 O PHE A 17 -18.157 0.037 -4.973 1.00 0.00 O ATOM 320 CB PHE A 17 -16.912 2.644 -4.337 1.00 0.00 C ATOM 321 CG PHE A 17 -18.368 2.434 -3.999 1.00 0.00 C ATOM 322 CD1 PHE A 17 -18.748 2.167 -2.678 1.00 0.00 C ATOM 323 CD2 PHE A 17 -19.339 2.505 -5.007 1.00 0.00 C ATOM 324 CE1 PHE A 17 -20.099 1.973 -2.364 1.00 0.00 C ATOM 325 CE2 PHE A 17 -20.690 2.310 -4.692 1.00 0.00 C ATOM 326 CZ PHE A 17 -21.069 2.044 -3.371 1.00 0.00 C ATOM 0 H PHE A 17 -14.919 2.206 -5.836 1.00 0.00 H new ATOM 0 HA PHE A 17 -16.092 0.845 -3.406 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -16.442 3.282 -3.588 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -16.820 3.156 -5.295 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -17.999 2.111 -1.901 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -19.046 2.710 -6.026 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -20.393 1.769 -1.345 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -21.439 2.365 -5.468 1.00 0.00 H new ATOM 0 HZ PHE A 17 -22.111 1.893 -3.128 1.00 0.00 H new HETATM 336 N NH2 A 18 -16.429 -0.272 -6.268 1.00 0.00 N TER 339 NH2 A 18