USER MOD reduce.3.24.130724 H: found=0, std=0, add=198, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 199 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+ 143:sc= -0.0749 (180deg=-1.13) 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 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= -0.415 X(o=-0.41,f=-0.6) USER MOD Single : A 16 SER OG : rot -64:sc= 0.577 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -15.584 -3.147 -1.276 1.00 0.00 N ATOM 2 CA LYS A 1 -15.352 -1.902 -2.066 1.00 0.00 C ATOM 3 C LYS A 1 -15.125 -0.718 -1.124 1.00 0.00 C ATOM 4 O LYS A 1 -16.027 0.046 -0.842 1.00 0.00 O ATOM 5 CB LYS A 1 -16.631 -1.706 -2.883 1.00 0.00 C ATOM 6 CG LYS A 1 -16.542 -2.520 -4.176 1.00 0.00 C ATOM 7 CD LYS A 1 -17.819 -2.321 -4.996 1.00 0.00 C ATOM 8 CE LYS A 1 -17.466 -2.209 -6.481 1.00 0.00 C ATOM 9 NZ LYS A 1 -16.617 -3.398 -6.767 1.00 0.00 N ATOM 0 H1 LYS A 1 -15.737 -3.946 -1.924 1.00 0.00 H new ATOM 0 H2 LYS A 1 -14.754 -3.339 -0.679 1.00 0.00 H new ATOM 0 H3 LYS A 1 -16.423 -3.024 -0.673 1.00 0.00 H new ATOM 0 HA LYS A 1 -14.471 -1.973 -2.704 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -17.498 -2.021 -2.302 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -16.769 -0.650 -3.115 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -15.673 -2.208 -4.755 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -16.407 -3.577 -3.944 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -18.499 -3.157 -4.836 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -18.338 -1.421 -4.667 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -18.363 -2.206 -7.101 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -16.931 -1.283 -6.691 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -16.834 -3.759 -7.718 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -15.614 -3.128 -6.720 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -16.809 -4.139 -6.063 1.00 0.00 H new ATOM 25 N TRP A 2 -13.926 -0.562 -0.631 1.00 0.00 N ATOM 26 CA TRP A 2 -13.642 0.571 0.297 1.00 0.00 C ATOM 27 C TRP A 2 -12.274 1.186 -0.009 1.00 0.00 C ATOM 28 O TRP A 2 -11.602 0.801 -0.945 1.00 0.00 O ATOM 29 CB TRP A 2 -13.641 -0.052 1.693 1.00 0.00 C ATOM 30 CG TRP A 2 -13.919 1.009 2.705 1.00 0.00 C ATOM 31 CD1 TRP A 2 -13.101 1.342 3.729 1.00 0.00 C ATOM 32 CD2 TRP A 2 -15.078 1.883 2.804 1.00 0.00 C ATOM 33 NE1 TRP A 2 -13.686 2.366 4.452 1.00 0.00 N ATOM 34 CE2 TRP A 2 -14.907 2.734 3.921 1.00 0.00 C ATOM 35 CE3 TRP A 2 -16.251 2.018 2.039 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -15.868 3.687 4.267 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -17.219 2.974 2.384 1.00 0.00 C ATOM 38 CH2 TRP A 2 -17.028 3.807 3.495 1.00 0.00 C ATOM 0 H TRP A 2 -13.131 -1.169 -0.830 1.00 0.00 H new ATOM 0 HA TRP A 2 -14.377 1.370 0.202 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -14.395 -0.836 1.755 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -12.677 -0.520 1.895 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -12.148 0.884 3.947 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -13.267 2.797 5.276 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -16.408 1.382 1.181 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -15.716 4.326 5.124 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -18.116 3.068 1.790 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -17.776 4.541 3.755 1.00 0.00 H new ATOM 49 N LYS A 3 -11.855 2.139 0.781 1.00 0.00 N ATOM 50 CA LYS A 3 -10.528 2.778 0.544 1.00 0.00 C ATOM 51 C LYS A 3 -9.408 1.847 1.008 1.00 0.00 C ATOM 52 O LYS A 3 -8.238 2.142 0.861 1.00 0.00 O ATOM 53 CB LYS A 3 -10.546 4.054 1.386 1.00 0.00 C ATOM 54 CG LYS A 3 -11.432 5.099 0.708 1.00 0.00 C ATOM 55 CD LYS A 3 -10.612 6.361 0.435 1.00 0.00 C ATOM 56 CE LYS A 3 -11.196 7.526 1.237 1.00 0.00 C ATOM 57 NZ LYS A 3 -10.193 8.625 1.123 1.00 0.00 N ATOM 0 H LYS A 3 -12.375 2.502 1.580 1.00 0.00 H new ATOM 0 HA LYS A 3 -10.352 2.989 -0.511 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -10.921 3.837 2.386 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -9.533 4.440 1.502 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -11.831 4.703 -0.226 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -12.285 5.337 1.344 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -9.570 6.199 0.713 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -10.625 6.594 -0.630 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -12.163 7.833 0.838 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -11.356 7.246 2.278 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -10.528 9.457 1.650 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -9.284 8.308 1.518 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -10.066 8.877 0.122 1.00 0.00 H new ATOM 71 N LEU A 4 -9.760 0.723 1.565 1.00 0.00 N ATOM 72 CA LEU A 4 -8.722 -0.234 2.038 1.00 0.00 C ATOM 73 C LEU A 4 -8.055 -0.903 0.839 1.00 0.00 C ATOM 74 O LEU A 4 -6.930 -1.359 0.906 1.00 0.00 O ATOM 75 CB LEU A 4 -9.495 -1.253 2.885 1.00 0.00 C ATOM 76 CG LEU A 4 -8.780 -2.606 2.870 1.00 0.00 C ATOM 77 CD1 LEU A 4 -7.362 -2.439 3.417 1.00 0.00 C ATOM 78 CD2 LEU A 4 -9.551 -3.599 3.743 1.00 0.00 C ATOM 0 H LEU A 4 -10.724 0.425 1.714 1.00 0.00 H new ATOM 0 HA LEU A 4 -7.928 0.244 2.611 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -9.584 -0.892 3.910 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -10.508 -1.365 2.498 1.00 0.00 H new ATOM 0 HG LEU A 4 -8.733 -2.981 1.848 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -6.852 -3.402 3.407 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -6.813 -1.731 2.796 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -7.408 -2.064 4.439 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -9.043 -4.563 3.733 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -9.598 -3.224 4.765 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -10.562 -3.718 3.353 1.00 0.00 H new ATOM 90 N PHE A 5 -8.748 -0.961 -0.252 1.00 0.00 N ATOM 91 CA PHE A 5 -8.179 -1.595 -1.467 1.00 0.00 C ATOM 92 C PHE A 5 -6.935 -0.838 -1.916 1.00 0.00 C ATOM 93 O PHE A 5 -6.012 -1.400 -2.471 1.00 0.00 O ATOM 94 CB PHE A 5 -9.288 -1.487 -2.505 1.00 0.00 C ATOM 95 CG PHE A 5 -10.102 -2.757 -2.494 1.00 0.00 C ATOM 96 CD1 PHE A 5 -9.703 -3.854 -3.267 1.00 0.00 C ATOM 97 CD2 PHE A 5 -11.256 -2.836 -1.709 1.00 0.00 C ATOM 98 CE1 PHE A 5 -10.461 -5.031 -3.253 1.00 0.00 C ATOM 99 CE2 PHE A 5 -12.014 -4.011 -1.694 1.00 0.00 C ATOM 100 CZ PHE A 5 -11.618 -5.109 -2.466 1.00 0.00 C ATOM 0 H PHE A 5 -9.694 -0.594 -0.359 1.00 0.00 H new ATOM 0 HA PHE A 5 -7.872 -2.628 -1.303 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -9.925 -0.630 -2.286 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -8.862 -1.323 -3.495 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -8.811 -3.792 -3.873 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -11.562 -1.989 -1.114 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -10.154 -5.878 -3.848 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -12.905 -4.071 -1.087 1.00 0.00 H new ATOM 0 HZ PHE A 5 -12.204 -6.016 -2.455 1.00 0.00 H new ATOM 110 N LYS A 6 -6.911 0.432 -1.669 1.00 0.00 N ATOM 111 CA LYS A 6 -5.732 1.254 -2.063 1.00 0.00 C ATOM 112 C LYS A 6 -4.584 1.034 -1.073 1.00 0.00 C ATOM 113 O LYS A 6 -3.517 1.601 -1.205 1.00 0.00 O ATOM 114 CB LYS A 6 -6.220 2.703 -2.008 1.00 0.00 C ATOM 115 CG LYS A 6 -6.242 3.293 -3.421 1.00 0.00 C ATOM 116 CD LYS A 6 -7.271 4.424 -3.484 1.00 0.00 C ATOM 117 CE LYS A 6 -8.216 4.196 -4.667 1.00 0.00 C ATOM 118 NZ LYS A 6 -8.259 5.502 -5.381 1.00 0.00 N ATOM 0 H LYS A 6 -7.661 0.947 -1.207 1.00 0.00 H new ATOM 0 HA LYS A 6 -5.355 0.991 -3.051 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -7.217 2.745 -1.570 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -5.565 3.293 -1.367 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -5.254 3.670 -3.685 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -6.492 2.519 -4.146 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -7.839 4.464 -2.555 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -6.765 5.384 -3.590 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -7.850 3.402 -5.318 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -9.208 3.898 -4.328 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -8.888 5.426 -6.206 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -8.618 6.237 -4.739 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -7.302 5.756 -5.698 1.00 0.00 H new ATOM 132 N LYS A 7 -4.795 0.210 -0.083 1.00 0.00 N ATOM 133 CA LYS A 7 -3.719 -0.053 0.916 1.00 0.00 C ATOM 134 C LYS A 7 -3.561 -1.562 1.127 1.00 0.00 C ATOM 135 O LYS A 7 -2.820 -2.005 1.983 1.00 0.00 O ATOM 136 CB LYS A 7 -4.194 0.628 2.201 1.00 0.00 C ATOM 137 CG LYS A 7 -3.084 0.573 3.253 1.00 0.00 C ATOM 138 CD LYS A 7 -3.679 0.174 4.606 1.00 0.00 C ATOM 139 CE LYS A 7 -3.633 1.373 5.558 1.00 0.00 C ATOM 140 NZ LYS A 7 -4.684 1.101 6.582 1.00 0.00 N ATOM 0 H LYS A 7 -5.667 -0.293 0.078 1.00 0.00 H new ATOM 0 HA LYS A 7 -2.749 0.327 0.594 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -4.464 1.664 1.997 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -5.090 0.133 2.577 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -2.321 -0.145 2.954 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -2.595 1.544 3.331 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -4.708 -0.163 4.478 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -3.121 -0.661 5.029 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -2.650 1.472 6.019 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -3.832 2.304 5.028 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -4.710 1.882 7.269 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -5.610 1.019 6.116 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -4.465 0.212 7.076 1.00 0.00 H new ATOM 154 N ILE A 8 -4.250 -2.353 0.349 1.00 0.00 N ATOM 155 CA ILE A 8 -4.140 -3.833 0.497 1.00 0.00 C ATOM 156 C ILE A 8 -2.672 -4.250 0.446 1.00 0.00 C ATOM 157 O ILE A 8 -2.274 -5.244 1.020 1.00 0.00 O ATOM 158 CB ILE A 8 -4.896 -4.407 -0.701 1.00 0.00 C ATOM 159 CG1 ILE A 8 -6.398 -4.183 -0.509 1.00 0.00 C ATOM 160 CG2 ILE A 8 -4.609 -5.905 -0.821 1.00 0.00 C ATOM 161 CD1 ILE A 8 -6.937 -5.154 0.543 1.00 0.00 C ATOM 0 H ILE A 8 -4.885 -2.037 -0.384 1.00 0.00 H new ATOM 0 HA ILE A 8 -4.546 -4.188 1.444 1.00 0.00 H new ATOM 0 HB ILE A 8 -4.568 -3.906 -1.612 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -6.585 -3.155 -0.198 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -6.921 -4.330 -1.454 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -5.149 -6.312 -1.676 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -3.539 -6.060 -0.960 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -4.934 -6.412 0.088 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -8.006 -4.990 0.676 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -6.765 -6.179 0.214 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -6.424 -4.986 1.490 1.00 0.00 H new ATOM 173 N GLY A 9 -1.866 -3.493 -0.242 1.00 0.00 N ATOM 174 CA GLY A 9 -0.421 -3.836 -0.341 1.00 0.00 C ATOM 175 C GLY A 9 0.351 -2.626 -0.868 1.00 0.00 C ATOM 176 O GLY A 9 1.128 -2.728 -1.796 1.00 0.00 O ATOM 0 H GLY A 9 -2.146 -2.649 -0.742 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -0.037 -4.129 0.636 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -0.283 -4.688 -1.006 1.00 0.00 H new ATOM 180 N ILE A 10 0.141 -1.479 -0.282 1.00 0.00 N ATOM 181 CA ILE A 10 0.859 -0.259 -0.748 1.00 0.00 C ATOM 182 C ILE A 10 1.595 0.388 0.421 1.00 0.00 C ATOM 183 O ILE A 10 2.709 0.857 0.298 1.00 0.00 O ATOM 184 CB ILE A 10 -0.242 0.644 -1.308 1.00 0.00 C ATOM 185 CG1 ILE A 10 0.301 1.419 -2.509 1.00 0.00 C ATOM 186 CG2 ILE A 10 -0.743 1.632 -0.246 1.00 0.00 C ATOM 187 CD1 ILE A 10 -0.546 1.102 -3.742 1.00 0.00 C ATOM 0 H ILE A 10 -0.497 -1.334 0.500 1.00 0.00 H new ATOM 0 HA ILE A 10 1.619 -0.466 -1.502 1.00 0.00 H new ATOM 0 HB ILE A 10 -1.079 0.017 -1.613 1.00 0.00 H new ATOM 0 HG12 ILE A 10 0.280 2.490 -2.305 1.00 0.00 H new ATOM 0 HG13 ILE A 10 1.342 1.149 -2.690 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.525 2.260 -0.673 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.145 1.080 0.604 1.00 0.00 H new ATOM 0 HG23 ILE A 10 0.084 2.259 0.087 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -0.161 1.653 -4.600 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -0.502 0.033 -3.949 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -1.580 1.394 -3.558 1.00 0.00 H new ATOM 199 N GLY A 11 0.971 0.400 1.552 1.00 0.00 N ATOM 200 CA GLY A 11 1.612 0.998 2.759 1.00 0.00 C ATOM 201 C GLY A 11 2.968 0.342 2.970 1.00 0.00 C ATOM 202 O GLY A 11 4.006 0.957 2.829 1.00 0.00 O ATOM 0 H GLY A 11 0.036 0.020 1.703 1.00 0.00 H new ATOM 0 HA2 GLY A 11 1.729 2.074 2.630 1.00 0.00 H new ATOM 0 HA3 GLY A 11 0.980 0.849 3.635 1.00 0.00 H new ATOM 206 N LYS A 12 2.956 -0.914 3.285 1.00 0.00 N ATOM 207 CA LYS A 12 4.234 -1.652 3.486 1.00 0.00 C ATOM 208 C LYS A 12 4.927 -1.836 2.130 1.00 0.00 C ATOM 209 O LYS A 12 6.043 -2.306 2.042 1.00 0.00 O ATOM 210 CB LYS A 12 3.824 -3.000 4.083 1.00 0.00 C ATOM 211 CG LYS A 12 2.867 -2.768 5.256 1.00 0.00 C ATOM 212 CD LYS A 12 2.678 -4.074 6.032 1.00 0.00 C ATOM 213 CE LYS A 12 2.292 -3.755 7.478 1.00 0.00 C ATOM 214 NZ LYS A 12 2.293 -5.071 8.177 1.00 0.00 N ATOM 0 H LYS A 12 2.111 -1.471 3.414 1.00 0.00 H new ATOM 0 HA LYS A 12 4.933 -1.128 4.138 1.00 0.00 H new ATOM 0 HB2 LYS A 12 3.342 -3.615 3.323 1.00 0.00 H new ATOM 0 HB3 LYS A 12 4.706 -3.544 4.421 1.00 0.00 H new ATOM 0 HG2 LYS A 12 3.264 -1.996 5.915 1.00 0.00 H new ATOM 0 HG3 LYS A 12 1.906 -2.409 4.888 1.00 0.00 H new ATOM 0 HD2 LYS A 12 1.903 -4.680 5.562 1.00 0.00 H new ATOM 0 HD3 LYS A 12 3.597 -4.659 6.010 1.00 0.00 H new ATOM 0 HE2 LYS A 12 3.003 -3.066 7.933 1.00 0.00 H new ATOM 0 HE3 LYS A 12 1.312 -3.282 7.529 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 2.037 -4.934 9.176 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 1.602 -5.704 7.726 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 3.241 -5.495 8.118 1.00 0.00 H new ATOM 228 N PHE A 13 4.260 -1.455 1.075 1.00 0.00 N ATOM 229 CA PHE A 13 4.843 -1.580 -0.291 1.00 0.00 C ATOM 230 C PHE A 13 5.939 -0.542 -0.477 1.00 0.00 C ATOM 231 O PHE A 13 7.035 -0.832 -0.915 1.00 0.00 O ATOM 232 CB PHE A 13 3.666 -1.272 -1.213 1.00 0.00 C ATOM 233 CG PHE A 13 3.883 -1.859 -2.587 1.00 0.00 C ATOM 234 CD1 PHE A 13 4.462 -3.124 -2.731 1.00 0.00 C ATOM 235 CD2 PHE A 13 3.497 -1.131 -3.720 1.00 0.00 C ATOM 236 CE1 PHE A 13 4.656 -3.664 -4.009 1.00 0.00 C ATOM 237 CE2 PHE A 13 3.691 -1.670 -4.998 1.00 0.00 C ATOM 238 CZ PHE A 13 4.272 -2.936 -5.142 1.00 0.00 C ATOM 0 H PHE A 13 3.322 -1.056 1.103 1.00 0.00 H new ATOM 0 HA PHE A 13 5.288 -2.556 -0.483 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.749 -1.674 -0.783 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.535 -0.193 -1.292 1.00 0.00 H new ATOM 0 HD1 PHE A 13 4.759 -3.684 -1.857 1.00 0.00 H new ATOM 0 HD2 PHE A 13 3.050 -0.154 -3.608 1.00 0.00 H new ATOM 0 HE1 PHE A 13 5.102 -4.641 -4.120 1.00 0.00 H new ATOM 0 HE2 PHE A 13 3.393 -1.110 -5.872 1.00 0.00 H new ATOM 0 HZ PHE A 13 4.424 -3.351 -6.127 1.00 0.00 H new ATOM 248 N LEU A 14 5.630 0.668 -0.144 1.00 0.00 N ATOM 249 CA LEU A 14 6.623 1.770 -0.289 1.00 0.00 C ATOM 250 C LEU A 14 7.844 1.502 0.587 1.00 0.00 C ATOM 251 O LEU A 14 8.877 2.125 0.441 1.00 0.00 O ATOM 252 CB LEU A 14 5.886 3.025 0.179 1.00 0.00 C ATOM 253 CG LEU A 14 6.230 4.212 -0.726 1.00 0.00 C ATOM 254 CD1 LEU A 14 6.064 3.816 -2.195 1.00 0.00 C ATOM 255 CD2 LEU A 14 5.289 5.375 -0.404 1.00 0.00 C ATOM 0 H LEU A 14 4.723 0.952 0.227 1.00 0.00 H new ATOM 0 HA LEU A 14 6.988 1.868 -1.312 1.00 0.00 H new ATOM 0 HB2 LEU A 14 4.810 2.849 0.167 1.00 0.00 H new ATOM 0 HB3 LEU A 14 6.160 3.253 1.209 1.00 0.00 H new ATOM 0 HG LEU A 14 7.264 4.510 -0.553 1.00 0.00 H new ATOM 0 HD11 LEU A 14 6.311 4.666 -2.831 1.00 0.00 H new ATOM 0 HD12 LEU A 14 6.731 2.985 -2.425 1.00 0.00 H new ATOM 0 HD13 LEU A 14 5.032 3.515 -2.376 1.00 0.00 H new ATOM 0 HD21 LEU A 14 5.528 6.224 -1.044 1.00 0.00 H new ATOM 0 HD22 LEU A 14 4.258 5.068 -0.578 1.00 0.00 H new ATOM 0 HD23 LEU A 14 5.410 5.663 0.640 1.00 0.00 H new ATOM 267 N HIS A 15 7.738 0.575 1.491 1.00 0.00 N ATOM 268 CA HIS A 15 8.900 0.266 2.369 1.00 0.00 C ATOM 269 C HIS A 15 10.081 -0.176 1.509 1.00 0.00 C ATOM 270 O HIS A 15 11.231 0.039 1.839 1.00 0.00 O ATOM 271 CB HIS A 15 8.429 -0.870 3.277 1.00 0.00 C ATOM 272 CG HIS A 15 8.554 -0.444 4.714 1.00 0.00 C ATOM 273 ND1 HIS A 15 9.536 0.436 5.138 1.00 0.00 N ATOM 274 CD2 HIS A 15 7.829 -0.768 5.834 1.00 0.00 C ATOM 275 CE1 HIS A 15 9.379 0.610 6.463 1.00 0.00 C ATOM 276 NE2 HIS A 15 8.353 -0.101 6.938 1.00 0.00 N ATOM 0 H HIS A 15 6.901 0.018 1.662 1.00 0.00 H new ATOM 0 HA HIS A 15 9.228 1.126 2.952 1.00 0.00 H new ATOM 0 HB2 HIS A 15 7.394 -1.126 3.051 1.00 0.00 H new ATOM 0 HB3 HIS A 15 9.025 -1.765 3.098 1.00 0.00 H new ATOM 0 HD2 HIS A 15 6.982 -1.438 5.855 1.00 0.00 H new ATOM 0 HE1 HIS A 15 10.006 1.247 7.069 1.00 0.00 H new ATOM 0 HE2 HIS A 15 8.024 -0.146 7.902 1.00 0.00 H new ATOM 284 N SER A 16 9.791 -0.778 0.398 1.00 0.00 N ATOM 285 CA SER A 16 10.873 -1.235 -0.516 1.00 0.00 C ATOM 286 C SER A 16 11.412 -0.049 -1.303 1.00 0.00 C ATOM 287 O SER A 16 12.545 -0.033 -1.741 1.00 0.00 O ATOM 288 CB SER A 16 10.202 -2.232 -1.454 1.00 0.00 C ATOM 289 OG SER A 16 11.199 -2.955 -2.164 1.00 0.00 O ATOM 0 H SER A 16 8.843 -0.977 0.077 1.00 0.00 H new ATOM 0 HA SER A 16 11.712 -1.681 0.019 1.00 0.00 H new ATOM 0 HB2 SER A 16 9.575 -2.918 -0.885 1.00 0.00 H new ATOM 0 HB3 SER A 16 9.549 -1.709 -2.153 1.00 0.00 H new ATOM 0 HG SER A 16 11.708 -2.339 -2.732 1.00 0.00 H new ATOM 295 N ALA A 17 10.597 0.944 -1.477 1.00 0.00 N ATOM 296 CA ALA A 17 11.035 2.151 -2.231 1.00 0.00 C ATOM 297 C ALA A 17 12.307 2.730 -1.611 1.00 0.00 C ATOM 298 O ALA A 17 12.999 3.526 -2.215 1.00 0.00 O ATOM 299 CB ALA A 17 9.874 3.139 -2.105 1.00 0.00 C ATOM 0 H ALA A 17 9.639 0.976 -1.129 1.00 0.00 H new ATOM 0 HA ALA A 17 11.267 1.927 -3.272 1.00 0.00 H new ATOM 0 HB1 ALA A 17 10.119 4.059 -2.636 1.00 0.00 H new ATOM 0 HB2 ALA A 17 8.974 2.700 -2.536 1.00 0.00 H new ATOM 0 HB3 ALA A 17 9.700 3.363 -1.053 1.00 0.00 H new ATOM 305 N LYS A 18 12.619 2.338 -0.409 1.00 0.00 N ATOM 306 CA LYS A 18 13.847 2.870 0.254 1.00 0.00 C ATOM 307 C LYS A 18 15.103 2.219 -0.322 1.00 0.00 C ATOM 308 O LYS A 18 16.154 2.824 -0.397 1.00 0.00 O ATOM 309 CB LYS A 18 13.692 2.522 1.731 1.00 0.00 C ATOM 310 CG LYS A 18 14.515 3.504 2.564 1.00 0.00 C ATOM 311 CD LYS A 18 14.681 2.966 3.985 1.00 0.00 C ATOM 312 CE LYS A 18 14.917 4.136 4.942 1.00 0.00 C ATOM 313 NZ LYS A 18 14.986 3.518 6.294 1.00 0.00 N ATOM 0 H LYS A 18 12.079 1.673 0.145 1.00 0.00 H new ATOM 0 HA LYS A 18 13.955 3.943 0.098 1.00 0.00 H new ATOM 0 HB2 LYS A 18 12.642 2.570 2.021 1.00 0.00 H new ATOM 0 HB3 LYS A 18 14.026 1.501 1.914 1.00 0.00 H new ATOM 0 HG2 LYS A 18 15.493 3.654 2.106 1.00 0.00 H new ATOM 0 HG3 LYS A 18 14.022 4.476 2.589 1.00 0.00 H new ATOM 0 HD2 LYS A 18 13.791 2.411 4.283 1.00 0.00 H new ATOM 0 HD3 LYS A 18 15.520 2.271 4.028 1.00 0.00 H new ATOM 0 HE2 LYS A 18 15.840 4.663 4.701 1.00 0.00 H new ATOM 0 HE3 LYS A 18 14.109 4.865 4.882 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 15.146 4.258 7.006 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 14.091 3.029 6.498 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 15.769 2.834 6.323 1.00 0.00 H new ATOM 327 N LYS A 19 14.998 0.995 -0.735 1.00 0.00 N ATOM 328 CA LYS A 19 16.182 0.301 -1.320 1.00 0.00 C ATOM 329 C LYS A 19 16.467 0.865 -2.712 1.00 0.00 C ATOM 330 O LYS A 19 17.507 0.632 -3.297 1.00 0.00 O ATOM 331 CB LYS A 19 15.781 -1.176 -1.400 1.00 0.00 C ATOM 332 CG LYS A 19 16.822 -1.953 -2.212 1.00 0.00 C ATOM 333 CD LYS A 19 17.426 -3.059 -1.346 1.00 0.00 C ATOM 334 CE LYS A 19 16.856 -4.414 -1.771 1.00 0.00 C ATOM 335 NZ LYS A 19 17.945 -5.392 -1.497 1.00 0.00 N ATOM 0 H LYS A 19 14.144 0.438 -0.695 1.00 0.00 H new ATOM 0 HA LYS A 19 17.086 0.436 -0.726 1.00 0.00 H new ATOM 0 HB2 LYS A 19 15.702 -1.596 -0.397 1.00 0.00 H new ATOM 0 HB3 LYS A 19 14.799 -1.271 -1.864 1.00 0.00 H new ATOM 0 HG2 LYS A 19 16.358 -2.384 -3.099 1.00 0.00 H new ATOM 0 HG3 LYS A 19 17.606 -1.279 -2.558 1.00 0.00 H new ATOM 0 HD2 LYS A 19 18.511 -3.062 -1.447 1.00 0.00 H new ATOM 0 HD3 LYS A 19 17.204 -2.874 -0.295 1.00 0.00 H new ATOM 0 HE2 LYS A 19 15.955 -4.658 -1.208 1.00 0.00 H new ATOM 0 HE3 LYS A 19 16.582 -4.414 -2.826 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 17.629 -6.347 -1.763 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 18.787 -5.138 -2.052 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 18.180 -5.375 -0.484 1.00 0.00 H new ATOM 349 N PHE A 20 15.543 1.614 -3.240 1.00 0.00 N ATOM 350 CA PHE A 20 15.733 2.207 -4.591 1.00 0.00 C ATOM 351 C PHE A 20 15.827 3.732 -4.486 1.00 0.00 C ATOM 352 O PHE A 20 14.861 4.433 -4.713 1.00 0.00 O ATOM 353 CB PHE A 20 14.483 1.796 -5.373 1.00 0.00 C ATOM 354 CG PHE A 20 14.195 0.331 -5.132 1.00 0.00 C ATOM 355 CD1 PHE A 20 15.221 -0.611 -5.265 1.00 0.00 C ATOM 356 CD2 PHE A 20 12.905 -0.084 -4.776 1.00 0.00 C ATOM 357 CE1 PHE A 20 14.959 -1.968 -5.042 1.00 0.00 C ATOM 358 CE2 PHE A 20 12.644 -1.442 -4.553 1.00 0.00 C ATOM 359 CZ PHE A 20 13.670 -2.384 -4.686 1.00 0.00 C ATOM 0 H PHE A 20 14.657 1.843 -2.790 1.00 0.00 H new ATOM 0 HA PHE A 20 16.649 1.866 -5.074 1.00 0.00 H new ATOM 0 HB2 PHE A 20 13.631 2.401 -5.062 1.00 0.00 H new ATOM 0 HB3 PHE A 20 14.631 1.978 -6.437 1.00 0.00 H new ATOM 0 HD1 PHE A 20 16.215 -0.291 -5.540 1.00 0.00 H new ATOM 0 HD2 PHE A 20 12.113 0.643 -4.674 1.00 0.00 H new ATOM 0 HE1 PHE A 20 15.751 -2.695 -5.145 1.00 0.00 H new ATOM 0 HE2 PHE A 20 11.650 -1.762 -4.278 1.00 0.00 H new ATOM 0 HZ PHE A 20 13.468 -3.431 -4.514 1.00 0.00 H new HETATM 369 N NH2 A 21 16.961 4.280 -4.141 1.00 0.00 N TER 372 NH2 A 21