USER MOD reduce.3.24.130724 H: found=0, std=0, add=330, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 330 hydrogens (0 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 18 SER OG : rot 178:sc= 1.21 USER MOD Set 1.2: A 23 HIS : no HD1:sc= -0.0794 K(o=1.1,f=0.38) USER MOD Single : A 1 ALA N :NH3+ -138:sc= 0.0508 (180deg=0) USER MOD Single : A 2 THR OG1 : rot -53:sc= 0.826 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot -160:sc= -0.0252 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 11 GLN :FLIP amide:sc= -0.147 F(o=-1.7,f=-0.15) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= 0 K(o=0,f=-0.58) USER MOD Single : A 27 LYS NZ :NH3+ 164:sc= -0.0526 (180deg=-0.345) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ -169:sc=-0.00897 (180deg=-0.137) USER MOD Single : A 36 ASN :FLIP amide:sc= -0.0186 F(o=-1.6!,f=-0.019) USER MOD Single : A 37 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.132) USER MOD Single : A 40 HIS : no HE2:sc= -2.18! X(o=-2.2!,f=-1.8) USER MOD Single : A 44 LYS NZ :NH3+ -109:sc= 0.934 (180deg=-0.673) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 6.568 -5.650 -11.360 1.00 0.00 N ATOM 2 CA ALA A 1 5.977 -6.648 -10.444 1.00 0.00 C ATOM 3 C ALA A 1 5.697 -7.954 -11.190 1.00 0.00 C ATOM 4 O ALA A 1 6.414 -8.303 -12.131 1.00 0.00 O ATOM 5 CB ALA A 1 4.703 -6.093 -9.824 1.00 0.00 C ATOM 0 H1 ALA A 1 7.342 -5.150 -10.877 1.00 0.00 H new ATOM 0 H2 ALA A 1 6.940 -6.131 -12.204 1.00 0.00 H new ATOM 0 H3 ALA A 1 5.839 -4.966 -11.645 1.00 0.00 H new ATOM 0 HA ALA A 1 6.686 -6.861 -9.644 1.00 0.00 H new ATOM 0 HB1 ALA A 1 4.273 -6.834 -9.150 1.00 0.00 H new ATOM 0 HB2 ALA A 1 4.935 -5.186 -9.265 1.00 0.00 H new ATOM 0 HB3 ALA A 1 3.986 -5.860 -10.612 1.00 0.00 H new ATOM 13 N THR A 2 4.661 -8.669 -10.776 1.00 0.00 N ATOM 14 CA THR A 2 4.295 -9.929 -11.406 1.00 0.00 C ATOM 15 C THR A 2 2.771 -10.038 -11.490 1.00 0.00 C ATOM 16 O THR A 2 2.174 -11.085 -11.220 1.00 0.00 O ATOM 17 CB THR A 2 4.904 -11.130 -10.634 1.00 0.00 C ATOM 18 OG1 THR A 2 4.500 -12.376 -11.221 1.00 0.00 O ATOM 19 CG2 THR A 2 4.505 -11.098 -9.164 1.00 0.00 C ATOM 0 H THR A 2 4.056 -8.396 -10.002 1.00 0.00 H new ATOM 0 HA THR A 2 4.702 -9.953 -12.417 1.00 0.00 H new ATOM 0 HB THR A 2 5.989 -11.045 -10.702 1.00 0.00 H new ATOM 0 HG1 THR A 2 3.524 -12.398 -11.303 1.00 0.00 H new ATOM 0 HG21 THR A 2 4.946 -11.951 -8.649 1.00 0.00 H new ATOM 0 HG22 THR A 2 4.864 -10.174 -8.710 1.00 0.00 H new ATOM 0 HG23 THR A 2 3.419 -11.145 -9.081 1.00 0.00 H new ATOM 27 N CYS A 3 2.155 -8.927 -11.866 1.00 0.00 N ATOM 28 CA CYS A 3 0.712 -8.836 -11.992 1.00 0.00 C ATOM 29 C CYS A 3 0.337 -7.452 -12.501 1.00 0.00 C ATOM 30 O CYS A 3 1.153 -6.528 -12.446 1.00 0.00 O ATOM 31 CB CYS A 3 0.046 -9.095 -10.633 1.00 0.00 C ATOM 32 SG CYS A 3 -1.759 -8.859 -10.616 1.00 0.00 S ATOM 0 H CYS A 3 2.645 -8.062 -12.092 1.00 0.00 H new ATOM 0 HA CYS A 3 0.364 -9.589 -12.699 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.269 -10.116 -10.323 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.493 -8.432 -9.892 1.00 0.00 H new ATOM 37 N ASP A 4 -0.888 -7.300 -12.978 1.00 0.00 N ATOM 38 CA ASP A 4 -1.357 -6.012 -13.457 1.00 0.00 C ATOM 39 C ASP A 4 -1.671 -5.136 -12.254 1.00 0.00 C ATOM 40 O ASP A 4 -2.540 -5.473 -11.452 1.00 0.00 O ATOM 41 CB ASP A 4 -2.610 -6.178 -14.318 1.00 0.00 C ATOM 42 CG ASP A 4 -3.129 -4.861 -14.861 1.00 0.00 C ATOM 43 OD1 ASP A 4 -2.377 -3.865 -14.847 1.00 0.00 O ATOM 44 OD2 ASP A 4 -4.289 -4.829 -15.328 1.00 0.00 O ATOM 0 H ASP A 4 -1.574 -8.052 -13.043 1.00 0.00 H new ATOM 0 HA ASP A 4 -0.584 -5.550 -14.071 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -2.388 -6.846 -15.150 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -3.391 -6.655 -13.726 1.00 0.00 H new ATOM 49 N LEU A 5 -0.967 -4.024 -12.130 1.00 0.00 N ATOM 50 CA LEU A 5 -1.174 -3.109 -11.016 1.00 0.00 C ATOM 51 C LEU A 5 -2.012 -1.928 -11.469 1.00 0.00 C ATOM 52 O LEU A 5 -2.355 -1.049 -10.673 1.00 0.00 O ATOM 53 CB LEU A 5 0.170 -2.632 -10.454 1.00 0.00 C ATOM 54 CG LEU A 5 0.750 -3.467 -9.302 1.00 0.00 C ATOM 55 CD1 LEU A 5 0.888 -4.930 -9.693 1.00 0.00 C ATOM 56 CD2 LEU A 5 2.099 -2.910 -8.875 1.00 0.00 C ATOM 0 H LEU A 5 -0.245 -3.731 -12.788 1.00 0.00 H new ATOM 0 HA LEU A 5 -1.705 -3.634 -10.222 1.00 0.00 H new ATOM 0 HB2 LEU A 5 0.896 -2.615 -11.267 1.00 0.00 H new ATOM 0 HB3 LEU A 5 0.054 -1.604 -10.110 1.00 0.00 H new ATOM 0 HG LEU A 5 0.056 -3.407 -8.463 1.00 0.00 H new ATOM 0 HD11 LEU A 5 1.301 -5.493 -8.856 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -0.092 -5.331 -9.952 1.00 0.00 H new ATOM 0 HD13 LEU A 5 1.554 -5.016 -10.552 1.00 0.00 H new ATOM 0 HD21 LEU A 5 2.499 -3.511 -8.058 1.00 0.00 H new ATOM 0 HD22 LEU A 5 2.789 -2.940 -9.719 1.00 0.00 H new ATOM 0 HD23 LEU A 5 1.978 -1.879 -8.542 1.00 0.00 H new ATOM 68 N ALA A 6 -2.332 -1.929 -12.759 1.00 0.00 N ATOM 69 CA ALA A 6 -3.132 -0.885 -13.378 1.00 0.00 C ATOM 70 C ALA A 6 -2.553 0.503 -13.105 1.00 0.00 C ATOM 71 O ALA A 6 -1.339 0.710 -13.198 1.00 0.00 O ATOM 72 CB ALA A 6 -4.584 -0.994 -12.919 1.00 0.00 C ATOM 0 H ALA A 6 -2.040 -2.661 -13.407 1.00 0.00 H new ATOM 0 HA ALA A 6 -3.106 -1.026 -14.458 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -5.174 -0.207 -13.389 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -4.984 -1.967 -13.205 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -4.632 -0.886 -11.835 1.00 0.00 H new ATOM 78 N SER A 7 -3.421 1.443 -12.777 1.00 0.00 N ATOM 79 CA SER A 7 -3.017 2.806 -12.494 1.00 0.00 C ATOM 80 C SER A 7 -4.006 3.440 -11.509 1.00 0.00 C ATOM 81 O SER A 7 -4.354 2.819 -10.500 1.00 0.00 O ATOM 82 CB SER A 7 -2.930 3.591 -13.807 1.00 0.00 C ATOM 83 OG SER A 7 -4.156 3.530 -14.527 1.00 0.00 O ATOM 0 H SER A 7 -4.425 1.282 -12.700 1.00 0.00 H new ATOM 0 HA SER A 7 -2.032 2.822 -12.028 1.00 0.00 H new ATOM 0 HB2 SER A 7 -2.681 4.631 -13.596 1.00 0.00 H new ATOM 0 HB3 SER A 7 -2.124 3.189 -14.421 1.00 0.00 H new ATOM 0 HG SER A 7 -4.072 4.041 -15.359 1.00 0.00 H new ATOM 89 N PHE A 8 -4.468 4.657 -11.795 1.00 0.00 N ATOM 90 CA PHE A 8 -5.421 5.343 -10.930 1.00 0.00 C ATOM 91 C PHE A 8 -6.822 4.747 -11.096 1.00 0.00 C ATOM 92 O PHE A 8 -7.742 5.403 -11.586 1.00 0.00 O ATOM 93 CB PHE A 8 -5.438 6.846 -11.240 1.00 0.00 C ATOM 94 CG PHE A 8 -6.239 7.658 -10.258 1.00 0.00 C ATOM 95 CD1 PHE A 8 -5.982 7.579 -8.899 1.00 0.00 C ATOM 96 CD2 PHE A 8 -7.254 8.494 -10.696 1.00 0.00 C ATOM 97 CE1 PHE A 8 -6.721 8.319 -7.997 1.00 0.00 C ATOM 98 CE2 PHE A 8 -7.994 9.236 -9.798 1.00 0.00 C ATOM 99 CZ PHE A 8 -7.728 9.148 -8.447 1.00 0.00 C ATOM 0 H PHE A 8 -4.195 5.188 -12.622 1.00 0.00 H new ATOM 0 HA PHE A 8 -5.109 5.206 -9.895 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -4.413 7.217 -11.254 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -5.845 6.997 -12.240 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -5.195 6.932 -8.541 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -7.468 8.566 -11.752 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -6.511 8.249 -6.940 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -8.781 9.885 -10.153 1.00 0.00 H new ATOM 0 HZ PHE A 8 -8.307 9.727 -7.743 1.00 0.00 H new ATOM 109 N SER A 9 -6.966 3.491 -10.701 1.00 0.00 N ATOM 110 CA SER A 9 -8.234 2.790 -10.805 1.00 0.00 C ATOM 111 C SER A 9 -9.281 3.428 -9.897 1.00 0.00 C ATOM 112 O SER A 9 -9.000 3.756 -8.745 1.00 0.00 O ATOM 113 CB SER A 9 -8.045 1.319 -10.437 1.00 0.00 C ATOM 114 OG SER A 9 -7.035 0.720 -11.236 1.00 0.00 O ATOM 0 H SER A 9 -6.211 2.933 -10.302 1.00 0.00 H new ATOM 0 HA SER A 9 -8.586 2.860 -11.834 1.00 0.00 H new ATOM 0 HB2 SER A 9 -7.778 1.235 -9.384 1.00 0.00 H new ATOM 0 HB3 SER A 9 -8.985 0.783 -10.571 1.00 0.00 H new ATOM 0 HG SER A 9 -7.141 -0.254 -11.221 1.00 0.00 H new ATOM 120 N SER A 10 -10.481 3.603 -10.422 1.00 0.00 N ATOM 121 CA SER A 10 -11.564 4.203 -9.665 1.00 0.00 C ATOM 122 C SER A 10 -12.905 3.834 -10.285 1.00 0.00 C ATOM 123 O SER A 10 -13.009 3.648 -11.503 1.00 0.00 O ATOM 124 CB SER A 10 -11.403 5.727 -9.614 1.00 0.00 C ATOM 125 OG SER A 10 -12.372 6.319 -8.762 1.00 0.00 O ATOM 0 H SER A 10 -10.730 3.336 -11.375 1.00 0.00 H new ATOM 0 HA SER A 10 -11.531 3.818 -8.646 1.00 0.00 H new ATOM 0 HB2 SER A 10 -10.403 5.978 -9.260 1.00 0.00 H new ATOM 0 HB3 SER A 10 -11.499 6.139 -10.619 1.00 0.00 H new ATOM 0 HG SER A 10 -12.245 7.291 -8.747 1.00 0.00 H new ATOM 131 N GLN A 11 -13.923 3.725 -9.441 1.00 0.00 N ATOM 132 CA GLN A 11 -15.262 3.385 -9.890 1.00 0.00 C ATOM 133 C GLN A 11 -15.974 4.635 -10.402 1.00 0.00 C ATOM 134 O GLN A 11 -15.412 5.398 -11.191 1.00 0.00 O ATOM 135 CB GLN A 11 -16.056 2.741 -8.749 1.00 0.00 C ATOM 136 CG GLN A 11 -15.530 1.378 -8.323 1.00 0.00 C ATOM 137 CD GLN A 11 -15.612 0.345 -9.430 1.00 0.00 C ATOM 138 OE1 GLN A 11 -14.514 -0.352 -9.678 1.00 0.00 O flip ATOM 139 NE2 GLN A 11 -16.659 0.163 -10.049 1.00 0.00 N flip ATOM 0 H GLN A 11 -13.843 3.869 -8.434 1.00 0.00 H new ATOM 0 HA GLN A 11 -15.191 2.666 -10.707 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -16.043 3.410 -7.888 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -17.097 2.638 -9.057 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -14.493 1.478 -8.001 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -16.099 1.027 -7.462 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -17.485 0.720 -9.829 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -16.702 -0.545 -10.782 1.00 0.00 H new ATOM 148 N TRP A 12 -17.204 4.851 -9.960 1.00 0.00 N ATOM 149 CA TRP A 12 -17.965 6.015 -10.393 1.00 0.00 C ATOM 150 C TRP A 12 -18.382 6.870 -9.212 1.00 0.00 C ATOM 151 O TRP A 12 -18.768 8.028 -9.371 1.00 0.00 O ATOM 152 CB TRP A 12 -19.195 5.598 -11.207 1.00 0.00 C ATOM 153 CG TRP A 12 -18.851 4.862 -12.465 1.00 0.00 C ATOM 154 CD1 TRP A 12 -18.416 3.572 -12.568 1.00 0.00 C ATOM 155 CD2 TRP A 12 -18.891 5.379 -13.799 1.00 0.00 C ATOM 156 NE1 TRP A 12 -18.190 3.256 -13.883 1.00 0.00 N ATOM 157 CE2 TRP A 12 -18.474 4.348 -14.659 1.00 0.00 C ATOM 158 CE3 TRP A 12 -19.243 6.613 -14.351 1.00 0.00 C ATOM 159 CZ2 TRP A 12 -18.398 4.513 -16.039 1.00 0.00 C ATOM 160 CZ3 TRP A 12 -19.167 6.777 -15.720 1.00 0.00 C ATOM 161 CH2 TRP A 12 -18.748 5.731 -16.551 1.00 0.00 C ATOM 0 H TRP A 12 -17.694 4.241 -9.306 1.00 0.00 H new ATOM 0 HA TRP A 12 -17.314 6.611 -11.033 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -19.835 4.968 -10.589 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -19.773 6.487 -11.461 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -18.271 2.899 -11.736 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -17.863 2.353 -14.228 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -19.569 7.425 -13.718 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -18.074 3.708 -16.682 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -19.435 7.728 -16.157 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -18.700 5.890 -17.618 1.00 0.00 H new ATOM 172 N VAL A 13 -18.305 6.293 -8.036 1.00 0.00 N ATOM 173 CA VAL A 13 -18.677 6.986 -6.813 1.00 0.00 C ATOM 174 C VAL A 13 -18.280 6.167 -5.588 1.00 0.00 C ATOM 175 O VAL A 13 -18.338 4.936 -5.613 1.00 0.00 O ATOM 176 CB VAL A 13 -20.198 7.290 -6.780 1.00 0.00 C ATOM 177 CG1 VAL A 13 -21.016 6.008 -6.766 1.00 0.00 C ATOM 178 CG2 VAL A 13 -20.559 8.172 -5.593 1.00 0.00 C ATOM 0 H VAL A 13 -17.985 5.335 -7.894 1.00 0.00 H new ATOM 0 HA VAL A 13 -18.139 7.934 -6.793 1.00 0.00 H new ATOM 0 HB VAL A 13 -20.442 7.836 -7.692 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -22.078 6.254 -6.743 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -20.798 5.427 -7.662 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -20.760 5.423 -5.883 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -21.631 8.367 -5.598 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -20.286 7.666 -4.667 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -20.018 9.116 -5.663 1.00 0.00 H new ATOM 188 N THR A 14 -17.869 6.866 -4.531 1.00 0.00 N ATOM 189 CA THR A 14 -17.449 6.249 -3.276 1.00 0.00 C ATOM 190 C THR A 14 -16.076 5.584 -3.404 1.00 0.00 C ATOM 191 O THR A 14 -15.883 4.651 -4.183 1.00 0.00 O ATOM 192 CB THR A 14 -18.476 5.211 -2.775 1.00 0.00 C ATOM 193 OG1 THR A 14 -19.805 5.754 -2.849 1.00 0.00 O ATOM 194 CG2 THR A 14 -18.179 4.794 -1.342 1.00 0.00 C ATOM 0 H THR A 14 -17.818 7.885 -4.523 1.00 0.00 H new ATOM 0 HA THR A 14 -17.383 7.056 -2.546 1.00 0.00 H new ATOM 0 HB THR A 14 -18.403 4.332 -3.416 1.00 0.00 H new ATOM 0 HG1 THR A 14 -20.449 5.087 -2.531 1.00 0.00 H new ATOM 0 HG21 THR A 14 -18.918 4.062 -1.015 1.00 0.00 H new ATOM 0 HG22 THR A 14 -17.184 4.352 -1.290 1.00 0.00 H new ATOM 0 HG23 THR A 14 -18.222 5.668 -0.692 1.00 0.00 H new ATOM 202 N PRO A 15 -15.105 6.061 -2.620 1.00 0.00 N ATOM 203 CA PRO A 15 -13.748 5.530 -2.613 1.00 0.00 C ATOM 204 C PRO A 15 -13.635 4.279 -1.745 1.00 0.00 C ATOM 205 O PRO A 15 -12.960 4.286 -0.712 1.00 0.00 O ATOM 206 CB PRO A 15 -12.936 6.682 -2.024 1.00 0.00 C ATOM 207 CG PRO A 15 -13.881 7.381 -1.106 1.00 0.00 C ATOM 208 CD PRO A 15 -15.267 7.161 -1.658 1.00 0.00 C ATOM 0 HA PRO A 15 -13.409 5.219 -3.601 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -12.061 6.316 -1.487 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -12.574 7.351 -2.805 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -13.801 6.985 -0.094 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -13.651 8.445 -1.051 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -15.972 6.899 -0.869 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -15.650 8.060 -2.142 1.00 0.00 H new ATOM 216 N ASN A 16 -14.320 3.217 -2.160 1.00 0.00 N ATOM 217 CA ASN A 16 -14.322 1.953 -1.421 1.00 0.00 C ATOM 218 C ASN A 16 -12.902 1.475 -1.152 1.00 0.00 C ATOM 219 O ASN A 16 -12.564 1.094 -0.030 1.00 0.00 O ATOM 220 CB ASN A 16 -15.084 0.871 -2.194 1.00 0.00 C ATOM 221 CG ASN A 16 -16.585 1.090 -2.203 1.00 0.00 C ATOM 222 OD1 ASN A 16 -17.086 2.058 -2.779 1.00 0.00 O ATOM 223 ND2 ASN A 16 -17.311 0.191 -1.563 1.00 0.00 N ATOM 0 H ASN A 16 -14.885 3.205 -3.009 1.00 0.00 H new ATOM 0 HA ASN A 16 -14.822 2.132 -0.469 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -14.721 0.843 -3.221 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -14.868 -0.102 -1.753 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -18.326 0.283 -1.533 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -16.856 -0.595 -1.099 1.00 0.00 H new ATOM 230 N ASP A 17 -12.074 1.510 -2.184 1.00 0.00 N ATOM 231 CA ASP A 17 -10.690 1.094 -2.083 1.00 0.00 C ATOM 232 C ASP A 17 -9.943 1.554 -3.324 1.00 0.00 C ATOM 233 O ASP A 17 -10.561 1.982 -4.302 1.00 0.00 O ATOM 234 CB ASP A 17 -10.590 -0.431 -1.933 1.00 0.00 C ATOM 235 CG ASP A 17 -9.165 -0.909 -1.734 1.00 0.00 C ATOM 236 OD1 ASP A 17 -8.501 -0.436 -0.788 1.00 0.00 O ATOM 237 OD2 ASP A 17 -8.696 -1.755 -2.527 1.00 0.00 O ATOM 0 H ASP A 17 -12.346 1.828 -3.114 1.00 0.00 H new ATOM 0 HA ASP A 17 -10.243 1.547 -1.198 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -11.197 -0.749 -1.085 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -11.008 -0.907 -2.820 1.00 0.00 H new ATOM 242 N SER A 18 -8.627 1.471 -3.281 1.00 0.00 N ATOM 243 CA SER A 18 -7.786 1.874 -4.396 1.00 0.00 C ATOM 244 C SER A 18 -8.052 1.025 -5.634 1.00 0.00 C ATOM 245 O SER A 18 -7.748 1.449 -6.751 1.00 0.00 O ATOM 246 CB SER A 18 -6.312 1.762 -4.012 1.00 0.00 C ATOM 247 OG SER A 18 -6.004 2.617 -2.932 1.00 0.00 O ATOM 0 H SER A 18 -8.110 1.123 -2.474 1.00 0.00 H new ATOM 0 HA SER A 18 -8.028 2.910 -4.632 1.00 0.00 H new ATOM 0 HB2 SER A 18 -6.080 0.732 -3.742 1.00 0.00 H new ATOM 0 HB3 SER A 18 -5.689 2.015 -4.870 1.00 0.00 H new ATOM 0 HG SER A 18 -5.062 2.507 -2.686 1.00 0.00 H new ATOM 253 N LEU A 19 -8.580 -0.185 -5.414 1.00 0.00 N ATOM 254 CA LEU A 19 -8.876 -1.147 -6.484 1.00 0.00 C ATOM 255 C LEU A 19 -7.585 -1.754 -7.017 1.00 0.00 C ATOM 256 O LEU A 19 -7.515 -2.950 -7.288 1.00 0.00 O ATOM 257 CB LEU A 19 -9.672 -0.501 -7.624 1.00 0.00 C ATOM 258 CG LEU A 19 -11.020 0.100 -7.219 1.00 0.00 C ATOM 259 CD1 LEU A 19 -11.668 0.791 -8.406 1.00 0.00 C ATOM 260 CD2 LEU A 19 -11.941 -0.975 -6.660 1.00 0.00 C ATOM 0 H LEU A 19 -8.816 -0.527 -4.482 1.00 0.00 H new ATOM 0 HA LEU A 19 -9.494 -1.937 -6.058 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -9.062 0.284 -8.072 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -9.844 -1.251 -8.396 1.00 0.00 H new ATOM 0 HG LEU A 19 -10.846 0.841 -6.438 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -12.626 1.214 -8.103 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -11.016 1.589 -8.763 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -11.827 0.068 -9.206 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -12.894 -0.527 -6.378 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -12.110 -1.740 -7.418 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -11.480 -1.429 -5.783 1.00 0.00 H new ATOM 272 N CYS A 20 -6.569 -0.913 -7.127 1.00 0.00 N ATOM 273 CA CYS A 20 -5.250 -1.312 -7.588 1.00 0.00 C ATOM 274 C CYS A 20 -4.197 -0.351 -7.055 1.00 0.00 C ATOM 275 O CYS A 20 -3.164 -0.791 -6.550 1.00 0.00 O ATOM 276 CB CYS A 20 -5.182 -1.411 -9.119 1.00 0.00 C ATOM 277 SG CYS A 20 -6.038 -2.875 -9.806 1.00 0.00 S ATOM 0 H CYS A 20 -6.639 0.078 -6.896 1.00 0.00 H new ATOM 0 HA CYS A 20 -5.047 -2.309 -7.198 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -5.619 -0.511 -9.551 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.136 -1.437 -9.426 1.00 0.00 H new ATOM 282 N ALA A 21 -4.466 0.955 -7.144 1.00 0.00 N ATOM 283 CA ALA A 21 -3.527 1.955 -6.645 1.00 0.00 C ATOM 284 C ALA A 21 -4.083 3.374 -6.766 1.00 0.00 C ATOM 285 O ALA A 21 -3.356 4.296 -7.116 1.00 0.00 O ATOM 286 CB ALA A 21 -2.200 1.850 -7.387 1.00 0.00 C ATOM 0 H ALA A 21 -5.318 1.338 -7.553 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.368 1.752 -5.586 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -1.509 2.601 -7.005 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.776 0.857 -7.236 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.364 2.016 -8.452 1.00 0.00 H new ATOM 292 N ALA A 22 -5.367 3.552 -6.465 1.00 0.00 N ATOM 293 CA ALA A 22 -5.996 4.872 -6.544 1.00 0.00 C ATOM 294 C ALA A 22 -5.297 5.881 -5.631 1.00 0.00 C ATOM 295 O ALA A 22 -4.532 6.724 -6.095 1.00 0.00 O ATOM 296 CB ALA A 22 -7.473 4.785 -6.195 1.00 0.00 C ATOM 0 H ALA A 22 -5.992 2.804 -6.165 1.00 0.00 H new ATOM 0 HA ALA A 22 -5.897 5.221 -7.572 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -7.921 5.776 -6.260 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -7.973 4.114 -6.894 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -7.585 4.402 -5.181 1.00 0.00 H new ATOM 302 N HIS A 23 -5.553 5.794 -4.329 1.00 0.00 N ATOM 303 CA HIS A 23 -4.933 6.709 -3.386 1.00 0.00 C ATOM 304 C HIS A 23 -3.487 6.309 -3.116 1.00 0.00 C ATOM 305 O HIS A 23 -2.675 7.127 -2.686 1.00 0.00 O ATOM 306 CB HIS A 23 -5.740 6.809 -2.079 1.00 0.00 C ATOM 307 CG HIS A 23 -5.945 5.526 -1.317 1.00 0.00 C ATOM 308 ND1 HIS A 23 -4.926 4.827 -0.699 1.00 0.00 N ATOM 309 CD2 HIS A 23 -7.082 4.841 -1.041 1.00 0.00 C ATOM 310 CE1 HIS A 23 -5.427 3.774 -0.080 1.00 0.00 C ATOM 311 NE2 HIS A 23 -6.730 3.761 -0.272 1.00 0.00 N ATOM 0 H HIS A 23 -6.179 5.106 -3.910 1.00 0.00 H new ATOM 0 HA HIS A 23 -4.930 7.701 -3.838 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -5.239 7.520 -1.422 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -6.719 7.227 -2.313 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -8.079 5.098 -1.366 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -4.864 3.047 0.487 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -7.375 3.060 0.093 1.00 0.00 H new ATOM 320 N CYS A 24 -3.180 5.044 -3.374 1.00 0.00 N ATOM 321 CA CYS A 24 -1.838 4.517 -3.160 1.00 0.00 C ATOM 322 C CYS A 24 -0.799 5.240 -4.018 1.00 0.00 C ATOM 323 O CYS A 24 0.225 5.680 -3.501 1.00 0.00 O ATOM 324 CB CYS A 24 -1.805 3.017 -3.449 1.00 0.00 C ATOM 325 SG CYS A 24 -2.901 2.036 -2.374 1.00 0.00 S ATOM 0 H CYS A 24 -3.846 4.361 -3.734 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.582 4.689 -2.115 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.087 2.851 -4.489 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -0.783 2.657 -3.335 1.00 0.00 H new ATOM 330 N LEU A 25 -1.057 5.363 -5.320 1.00 0.00 N ATOM 331 CA LEU A 25 -0.118 6.034 -6.222 1.00 0.00 C ATOM 332 C LEU A 25 0.133 7.470 -5.784 1.00 0.00 C ATOM 333 O LEU A 25 1.260 7.960 -5.857 1.00 0.00 O ATOM 334 CB LEU A 25 -0.628 6.005 -7.665 1.00 0.00 C ATOM 335 CG LEU A 25 -0.673 4.617 -8.307 1.00 0.00 C ATOM 336 CD1 LEU A 25 -1.299 4.684 -9.688 1.00 0.00 C ATOM 337 CD2 LEU A 25 0.718 4.009 -8.382 1.00 0.00 C ATOM 0 H LEU A 25 -1.901 5.010 -5.772 1.00 0.00 H new ATOM 0 HA LEU A 25 0.826 5.490 -6.176 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -1.630 6.433 -7.689 1.00 0.00 H new ATOM 0 HB3 LEU A 25 0.008 6.649 -8.272 1.00 0.00 H new ATOM 0 HG LEU A 25 -1.292 3.976 -7.679 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -1.321 3.686 -10.126 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -2.316 5.068 -9.608 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -0.710 5.346 -10.323 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.660 3.023 -8.842 1.00 0.00 H new ATOM 0 HD22 LEU A 25 1.364 4.651 -8.981 1.00 0.00 H new ATOM 0 HD23 LEU A 25 1.129 3.917 -7.377 1.00 0.00 H new ATOM 349 N VAL A 26 -0.920 8.131 -5.321 1.00 0.00 N ATOM 350 CA VAL A 26 -0.820 9.508 -4.858 1.00 0.00 C ATOM 351 C VAL A 26 0.143 9.613 -3.677 1.00 0.00 C ATOM 352 O VAL A 26 1.041 10.458 -3.664 1.00 0.00 O ATOM 353 CB VAL A 26 -2.203 10.058 -4.442 1.00 0.00 C ATOM 354 CG1 VAL A 26 -2.105 11.518 -4.022 1.00 0.00 C ATOM 355 CG2 VAL A 26 -3.207 9.892 -5.573 1.00 0.00 C ATOM 0 H VAL A 26 -1.857 7.733 -5.256 1.00 0.00 H new ATOM 0 HA VAL A 26 -0.439 10.104 -5.687 1.00 0.00 H new ATOM 0 HB VAL A 26 -2.552 9.483 -3.584 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -3.092 11.881 -3.734 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -1.424 11.608 -3.176 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -1.729 12.112 -4.855 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.175 10.285 -5.261 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -2.860 10.437 -6.451 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -3.307 8.835 -5.819 1.00 0.00 H new ATOM 365 N LYS A 27 -0.045 8.741 -2.691 1.00 0.00 N ATOM 366 CA LYS A 27 0.804 8.726 -1.504 1.00 0.00 C ATOM 367 C LYS A 27 2.222 8.273 -1.842 1.00 0.00 C ATOM 368 O LYS A 27 3.199 8.874 -1.400 1.00 0.00 O ATOM 369 CB LYS A 27 0.206 7.812 -0.433 1.00 0.00 C ATOM 370 CG LYS A 27 -1.136 8.289 0.100 1.00 0.00 C ATOM 371 CD LYS A 27 -1.012 9.631 0.801 1.00 0.00 C ATOM 372 CE LYS A 27 -2.333 10.069 1.408 1.00 0.00 C ATOM 373 NZ LYS A 27 -2.827 9.100 2.423 1.00 0.00 N ATOM 0 H LYS A 27 -0.780 8.034 -2.691 1.00 0.00 H new ATOM 0 HA LYS A 27 0.854 9.744 -1.119 1.00 0.00 H new ATOM 0 HB2 LYS A 27 0.087 6.811 -0.848 1.00 0.00 H new ATOM 0 HB3 LYS A 27 0.908 7.732 0.397 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -1.847 8.371 -0.722 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -1.536 7.550 0.794 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -0.256 9.565 1.583 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -0.670 10.383 0.090 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -2.213 11.049 1.870 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -3.077 10.178 0.619 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -3.567 9.549 3.000 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -3.220 8.265 1.943 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -2.039 8.808 3.036 1.00 0.00 H new ATOM 387 N GLY A 28 2.329 7.211 -2.625 1.00 0.00 N ATOM 388 CA GLY A 28 3.632 6.703 -3.004 1.00 0.00 C ATOM 389 C GLY A 28 3.707 5.191 -2.944 1.00 0.00 C ATOM 390 O GLY A 28 4.730 4.630 -2.555 1.00 0.00 O ATOM 0 H GLY A 28 1.538 6.691 -3.005 1.00 0.00 H new ATOM 0 HA2 GLY A 28 3.867 7.035 -4.015 1.00 0.00 H new ATOM 0 HA3 GLY A 28 4.389 7.127 -2.345 1.00 0.00 H new ATOM 394 N TYR A 29 2.628 4.533 -3.336 1.00 0.00 N ATOM 395 CA TYR A 29 2.568 3.079 -3.337 1.00 0.00 C ATOM 396 C TYR A 29 2.198 2.609 -4.735 1.00 0.00 C ATOM 397 O TYR A 29 1.176 3.022 -5.277 1.00 0.00 O ATOM 398 CB TYR A 29 1.537 2.567 -2.317 1.00 0.00 C ATOM 399 CG TYR A 29 1.795 3.016 -0.891 1.00 0.00 C ATOM 400 CD1 TYR A 29 1.685 4.354 -0.527 1.00 0.00 C ATOM 401 CD2 TYR A 29 2.160 2.103 0.089 1.00 0.00 C ATOM 402 CE1 TYR A 29 1.932 4.767 0.765 1.00 0.00 C ATOM 403 CE2 TYR A 29 2.407 2.508 1.386 1.00 0.00 C ATOM 404 CZ TYR A 29 2.293 3.842 1.717 1.00 0.00 C ATOM 405 OH TYR A 29 2.540 4.253 3.008 1.00 0.00 O ATOM 0 H TYR A 29 1.774 4.987 -3.660 1.00 0.00 H new ATOM 0 HA TYR A 29 3.542 2.680 -3.052 1.00 0.00 H new ATOM 0 HB2 TYR A 29 0.546 2.905 -2.619 1.00 0.00 H new ATOM 0 HB3 TYR A 29 1.524 1.477 -2.346 1.00 0.00 H new ATOM 0 HD1 TYR A 29 1.401 5.083 -1.271 1.00 0.00 H new ATOM 0 HD2 TYR A 29 2.252 1.058 -0.167 1.00 0.00 H new ATOM 0 HE1 TYR A 29 1.843 5.811 1.028 1.00 0.00 H new ATOM 0 HE2 TYR A 29 2.688 1.784 2.137 1.00 0.00 H new ATOM 0 HH TYR A 29 2.782 3.478 3.557 1.00 0.00 H new ATOM 415 N ARG A 30 3.038 1.771 -5.324 1.00 0.00 N ATOM 416 CA ARG A 30 2.791 1.280 -6.680 1.00 0.00 C ATOM 417 C ARG A 30 1.793 0.131 -6.679 1.00 0.00 C ATOM 418 O ARG A 30 1.027 -0.047 -7.627 1.00 0.00 O ATOM 419 CB ARG A 30 4.101 0.840 -7.345 1.00 0.00 C ATOM 420 CG ARG A 30 4.781 -0.333 -6.655 1.00 0.00 C ATOM 421 CD ARG A 30 6.024 -0.787 -7.407 1.00 0.00 C ATOM 422 NE ARG A 30 7.086 0.220 -7.395 1.00 0.00 N ATOM 423 CZ ARG A 30 7.812 0.542 -6.320 1.00 0.00 C ATOM 424 NH1 ARG A 30 7.623 -0.077 -5.157 1.00 0.00 N ATOM 425 NH2 ARG A 30 8.739 1.485 -6.422 1.00 0.00 N ATOM 0 H ARG A 30 3.891 1.416 -4.892 1.00 0.00 H new ATOM 0 HA ARG A 30 2.364 2.102 -7.255 1.00 0.00 H new ATOM 0 HB2 ARG A 30 3.898 0.571 -8.381 1.00 0.00 H new ATOM 0 HB3 ARG A 30 4.789 1.685 -7.364 1.00 0.00 H new ATOM 0 HG2 ARG A 30 5.054 -0.048 -5.639 1.00 0.00 H new ATOM 0 HG3 ARG A 30 4.080 -1.164 -6.576 1.00 0.00 H new ATOM 0 HD2 ARG A 30 6.397 -1.709 -6.962 1.00 0.00 H new ATOM 0 HD3 ARG A 30 5.757 -1.016 -8.439 1.00 0.00 H new ATOM 0 HE ARG A 30 7.286 0.710 -8.267 1.00 0.00 H new ATOM 0 HH11 ARG A 30 6.916 -0.808 -5.077 1.00 0.00 H new ATOM 0 HH12 ARG A 30 8.185 0.180 -4.345 1.00 0.00 H new ATOM 0 HH21 ARG A 30 8.892 1.956 -7.314 1.00 0.00 H new ATOM 0 HH22 ARG A 30 9.299 1.739 -5.609 1.00 0.00 H new ATOM 439 N GLY A 31 1.826 -0.652 -5.618 1.00 0.00 N ATOM 440 CA GLY A 31 0.955 -1.791 -5.490 1.00 0.00 C ATOM 441 C GLY A 31 1.395 -2.624 -4.322 1.00 0.00 C ATOM 442 O GLY A 31 1.723 -2.071 -3.277 1.00 0.00 O ATOM 0 H GLY A 31 2.456 -0.513 -4.828 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -0.074 -1.462 -5.349 1.00 0.00 H new ATOM 0 HA3 GLY A 31 0.978 -2.385 -6.404 1.00 0.00 H new ATOM 446 N GLY A 32 1.436 -3.932 -4.489 1.00 0.00 N ATOM 447 CA GLY A 32 1.875 -4.790 -3.410 1.00 0.00 C ATOM 448 C GLY A 32 1.655 -6.252 -3.710 1.00 0.00 C ATOM 449 O GLY A 32 2.616 -7.016 -3.839 1.00 0.00 O ATOM 0 H GLY A 32 1.175 -4.416 -5.348 1.00 0.00 H new ATOM 0 HA2 GLY A 32 2.934 -4.617 -3.220 1.00 0.00 H new ATOM 0 HA3 GLY A 32 1.340 -4.525 -2.498 1.00 0.00 H new ATOM 453 N TYR A 33 0.395 -6.644 -3.836 1.00 0.00 N ATOM 454 CA TYR A 33 0.053 -8.029 -4.129 1.00 0.00 C ATOM 455 C TYR A 33 -1.375 -8.154 -4.644 1.00 0.00 C ATOM 456 O TYR A 33 -2.312 -7.578 -4.089 1.00 0.00 O ATOM 457 CB TYR A 33 0.264 -8.916 -2.891 1.00 0.00 C ATOM 458 CG TYR A 33 -0.354 -8.386 -1.612 1.00 0.00 C ATOM 459 CD1 TYR A 33 -1.690 -8.613 -1.307 1.00 0.00 C ATOM 460 CD2 TYR A 33 0.408 -7.658 -0.707 1.00 0.00 C ATOM 461 CE1 TYR A 33 -2.247 -8.132 -0.138 1.00 0.00 C ATOM 462 CE2 TYR A 33 -0.144 -7.173 0.462 1.00 0.00 C ATOM 463 CZ TYR A 33 -1.470 -7.412 0.742 1.00 0.00 C ATOM 464 OH TYR A 33 -2.020 -6.934 1.910 1.00 0.00 O ATOM 0 H TYR A 33 -0.408 -6.022 -3.740 1.00 0.00 H new ATOM 0 HA TYR A 33 0.721 -8.374 -4.918 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -0.150 -9.904 -3.095 1.00 0.00 H new ATOM 0 HB3 TYR A 33 1.335 -9.045 -2.733 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -2.304 -9.175 -1.995 1.00 0.00 H new ATOM 0 HD2 TYR A 33 1.449 -7.468 -0.921 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -3.287 -8.320 0.085 1.00 0.00 H new ATOM 0 HE2 TYR A 33 0.463 -6.608 1.154 1.00 0.00 H new ATOM 0 HH TYR A 33 -1.337 -6.449 2.419 1.00 0.00 H new ATOM 474 N CYS A 34 -1.532 -8.902 -5.720 1.00 0.00 N ATOM 475 CA CYS A 34 -2.835 -9.110 -6.328 1.00 0.00 C ATOM 476 C CYS A 34 -3.585 -10.256 -5.666 1.00 0.00 C ATOM 477 O CYS A 34 -3.001 -11.288 -5.333 1.00 0.00 O ATOM 478 CB CYS A 34 -2.694 -9.406 -7.817 1.00 0.00 C ATOM 479 SG CYS A 34 -2.109 -8.004 -8.813 1.00 0.00 S ATOM 0 H CYS A 34 -0.766 -9.380 -6.195 1.00 0.00 H new ATOM 0 HA CYS A 34 -3.403 -8.190 -6.187 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.003 -10.239 -7.945 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -3.660 -9.731 -8.203 1.00 0.00 H new ATOM 484 N LYS A 35 -4.886 -10.072 -5.519 1.00 0.00 N ATOM 485 CA LYS A 35 -5.774 -11.072 -4.949 1.00 0.00 C ATOM 486 C LYS A 35 -7.136 -10.875 -5.584 1.00 0.00 C ATOM 487 O LYS A 35 -7.628 -9.744 -5.634 1.00 0.00 O ATOM 488 CB LYS A 35 -5.877 -10.943 -3.425 1.00 0.00 C ATOM 489 CG LYS A 35 -4.612 -11.330 -2.675 1.00 0.00 C ATOM 490 CD LYS A 35 -4.787 -11.176 -1.174 1.00 0.00 C ATOM 491 CE LYS A 35 -3.534 -11.589 -0.417 1.00 0.00 C ATOM 492 NZ LYS A 35 -3.247 -13.041 -0.559 1.00 0.00 N ATOM 0 H LYS A 35 -5.362 -9.213 -5.796 1.00 0.00 H new ATOM 0 HA LYS A 35 -5.382 -12.069 -5.151 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -6.132 -9.913 -3.176 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -6.698 -11.568 -3.074 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -4.351 -12.362 -2.908 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -3.783 -10.708 -3.012 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -5.028 -10.139 -0.940 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -5.630 -11.782 -0.842 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -2.684 -11.014 -0.784 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -3.652 -11.345 0.639 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -2.503 -13.315 0.114 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -4.110 -13.586 -0.362 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -2.926 -13.238 -1.528 1.00 0.00 H new ATOM 506 N ASN A 36 -7.714 -11.946 -6.119 1.00 0.00 N ATOM 507 CA ASN A 36 -8.997 -11.852 -6.811 1.00 0.00 C ATOM 508 C ASN A 36 -8.816 -10.934 -8.015 1.00 0.00 C ATOM 509 O ASN A 36 -7.863 -11.097 -8.777 1.00 0.00 O ATOM 510 CB ASN A 36 -10.103 -11.324 -5.881 1.00 0.00 C ATOM 511 CG ASN A 36 -10.556 -12.332 -4.839 1.00 0.00 C ATOM 512 OD1 ASN A 36 -10.077 -13.563 -4.937 1.00 0.00 O flip ATOM 513 ND2 ASN A 36 -11.343 -12.005 -3.951 1.00 0.00 N flip ATOM 0 H ASN A 36 -7.317 -12.885 -6.088 1.00 0.00 H new ATOM 0 HA ASN A 36 -9.310 -12.844 -7.136 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -9.743 -10.428 -5.375 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -10.961 -11.027 -6.484 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -11.692 -11.048 -3.906 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -11.646 -12.691 -3.260 1.00 0.00 H new ATOM 520 N LYS A 37 -9.678 -9.943 -8.167 1.00 0.00 N ATOM 521 CA LYS A 37 -9.534 -8.999 -9.260 1.00 0.00 C ATOM 522 C LYS A 37 -9.265 -7.617 -8.679 1.00 0.00 C ATOM 523 O LYS A 37 -9.668 -6.588 -9.226 1.00 0.00 O ATOM 524 CB LYS A 37 -10.779 -8.990 -10.154 1.00 0.00 C ATOM 525 CG LYS A 37 -10.555 -8.306 -11.490 1.00 0.00 C ATOM 526 CD LYS A 37 -9.480 -9.018 -12.291 1.00 0.00 C ATOM 527 CE LYS A 37 -9.195 -8.304 -13.597 1.00 0.00 C ATOM 528 NZ LYS A 37 -8.559 -6.977 -13.381 1.00 0.00 N ATOM 0 H LYS A 37 -10.476 -9.773 -7.555 1.00 0.00 H new ATOM 0 HA LYS A 37 -8.696 -9.299 -9.889 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -11.099 -10.017 -10.329 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -11.591 -8.488 -9.628 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -11.486 -8.292 -12.056 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -10.265 -7.268 -11.327 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -8.565 -9.078 -11.701 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -9.795 -10.041 -12.496 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -8.542 -8.923 -14.213 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -10.126 -8.174 -14.149 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -8.213 -6.606 -14.289 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -9.257 -6.318 -12.981 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -7.761 -7.078 -12.722 1.00 0.00 H new ATOM 542 N ILE A 38 -8.577 -7.607 -7.547 1.00 0.00 N ATOM 543 CA ILE A 38 -8.248 -6.371 -6.863 1.00 0.00 C ATOM 544 C ILE A 38 -6.757 -6.312 -6.558 1.00 0.00 C ATOM 545 O ILE A 38 -6.211 -7.186 -5.878 1.00 0.00 O ATOM 546 CB ILE A 38 -9.032 -6.236 -5.537 1.00 0.00 C ATOM 547 CG1 ILE A 38 -10.539 -6.351 -5.789 1.00 0.00 C ATOM 548 CG2 ILE A 38 -8.705 -4.913 -4.856 1.00 0.00 C ATOM 549 CD1 ILE A 38 -11.365 -6.424 -4.523 1.00 0.00 C ATOM 0 H ILE A 38 -8.235 -8.448 -7.082 1.00 0.00 H new ATOM 0 HA ILE A 38 -8.525 -5.551 -7.525 1.00 0.00 H new ATOM 0 HB ILE A 38 -8.731 -7.048 -4.876 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -10.866 -5.493 -6.377 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -10.731 -7.240 -6.389 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -9.266 -4.835 -3.924 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -7.637 -4.868 -4.642 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -8.978 -4.088 -5.514 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -12.421 -6.504 -4.782 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -11.066 -7.297 -3.943 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -11.204 -5.523 -3.931 1.00 0.00 H new ATOM 561 N CYS A 39 -6.107 -5.270 -7.039 1.00 0.00 N ATOM 562 CA CYS A 39 -4.695 -5.086 -6.789 1.00 0.00 C ATOM 563 C CYS A 39 -4.531 -4.449 -5.414 1.00 0.00 C ATOM 564 O CYS A 39 -4.949 -3.312 -5.198 1.00 0.00 O ATOM 565 CB CYS A 39 -4.066 -4.187 -7.858 1.00 0.00 C ATOM 566 SG CYS A 39 -4.730 -4.416 -9.546 1.00 0.00 S ATOM 0 H CYS A 39 -6.537 -4.539 -7.605 1.00 0.00 H new ATOM 0 HA CYS A 39 -4.191 -6.052 -6.823 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -4.208 -3.146 -7.566 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -2.991 -4.369 -7.878 1.00 0.00 H new ATOM 571 N HIS A 40 -3.945 -5.177 -4.483 1.00 0.00 N ATOM 572 CA HIS A 40 -3.748 -4.655 -3.139 1.00 0.00 C ATOM 573 C HIS A 40 -2.395 -3.975 -3.055 1.00 0.00 C ATOM 574 O HIS A 40 -1.412 -4.481 -3.598 1.00 0.00 O ATOM 575 CB HIS A 40 -3.863 -5.771 -2.100 1.00 0.00 C ATOM 576 CG HIS A 40 -5.211 -6.430 -2.071 1.00 0.00 C ATOM 577 ND1 HIS A 40 -6.362 -5.780 -1.686 1.00 0.00 N ATOM 578 CD2 HIS A 40 -5.588 -7.686 -2.402 1.00 0.00 C ATOM 579 CE1 HIS A 40 -7.385 -6.606 -1.779 1.00 0.00 C ATOM 580 NE2 HIS A 40 -6.946 -7.769 -2.213 1.00 0.00 N ATOM 0 H HIS A 40 -3.598 -6.125 -4.628 1.00 0.00 H new ATOM 0 HA HIS A 40 -4.527 -3.923 -2.923 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -3.104 -6.526 -2.304 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -3.647 -5.361 -1.113 1.00 0.00 H new ATOM 0 HD1 HIS A 40 -6.415 -4.809 -1.377 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -4.941 -8.477 -2.750 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -8.411 -6.369 -1.539 1.00 0.00 H new ATOM 589 N CYS A 41 -2.352 -2.823 -2.404 1.00 0.00 N ATOM 590 CA CYS A 41 -1.118 -2.064 -2.277 1.00 0.00 C ATOM 591 C CYS A 41 -0.195 -2.668 -1.208 1.00 0.00 C ATOM 592 O CYS A 41 -0.040 -3.890 -1.142 1.00 0.00 O ATOM 593 CB CYS A 41 -1.436 -0.599 -1.964 1.00 0.00 C ATOM 594 SG CYS A 41 -2.688 0.140 -3.065 1.00 0.00 S ATOM 0 H CYS A 41 -3.160 -2.392 -1.954 1.00 0.00 H new ATOM 0 HA CYS A 41 -0.586 -2.112 -3.227 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -1.784 -0.526 -0.934 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -0.518 -0.016 -2.032 1.00 0.00 H new ATOM 599 N ARG A 42 0.420 -1.792 -0.400 1.00 0.00 N ATOM 600 CA ARG A 42 1.355 -2.175 0.670 1.00 0.00 C ATOM 601 C ARG A 42 2.775 -2.320 0.110 1.00 0.00 C ATOM 602 O ARG A 42 3.522 -3.229 0.474 1.00 0.00 O ATOM 603 CB ARG A 42 0.909 -3.460 1.395 1.00 0.00 C ATOM 604 CG ARG A 42 1.656 -3.747 2.691 1.00 0.00 C ATOM 605 CD ARG A 42 1.246 -5.089 3.280 1.00 0.00 C ATOM 606 NE ARG A 42 1.938 -5.393 4.534 1.00 0.00 N ATOM 607 CZ ARG A 42 3.240 -5.681 4.630 1.00 0.00 C ATOM 608 NH1 ARG A 42 4.002 -5.740 3.542 1.00 0.00 N ATOM 609 NH2 ARG A 42 3.773 -5.934 5.818 1.00 0.00 N ATOM 0 H ARG A 42 0.281 -0.784 -0.472 1.00 0.00 H new ATOM 0 HA ARG A 42 1.353 -1.377 1.413 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -0.156 -3.387 1.613 1.00 0.00 H new ATOM 0 HB3 ARG A 42 1.039 -4.306 0.720 1.00 0.00 H new ATOM 0 HG2 ARG A 42 2.730 -3.743 2.503 1.00 0.00 H new ATOM 0 HG3 ARG A 42 1.455 -2.954 3.412 1.00 0.00 H new ATOM 0 HD2 ARG A 42 0.170 -5.091 3.454 1.00 0.00 H new ATOM 0 HD3 ARG A 42 1.453 -5.877 2.556 1.00 0.00 H new ATOM 0 HE ARG A 42 1.389 -5.384 5.394 1.00 0.00 H new ATOM 0 HH11 ARG A 42 3.594 -5.565 2.624 1.00 0.00 H new ATOM 0 HH12 ARG A 42 4.994 -5.960 3.626 1.00 0.00 H new ATOM 0 HH21 ARG A 42 3.190 -5.908 6.654 1.00 0.00 H new ATOM 0 HH22 ARG A 42 4.766 -6.154 5.895 1.00 0.00 H new ATOM 623 N ASP A 43 3.145 -1.392 -0.766 1.00 0.00 N ATOM 624 CA ASP A 43 4.474 -1.376 -1.364 1.00 0.00 C ATOM 625 C ASP A 43 4.854 0.042 -1.757 1.00 0.00 C ATOM 626 O ASP A 43 4.425 0.564 -2.792 1.00 0.00 O ATOM 627 CB ASP A 43 4.569 -2.311 -2.574 1.00 0.00 C ATOM 628 CG ASP A 43 5.928 -2.259 -3.245 1.00 0.00 C ATOM 629 OD1 ASP A 43 6.951 -2.362 -2.541 1.00 0.00 O ATOM 630 OD2 ASP A 43 5.981 -2.145 -4.486 1.00 0.00 O ATOM 0 H ASP A 43 2.537 -0.635 -1.079 1.00 0.00 H new ATOM 0 HA ASP A 43 5.177 -1.742 -0.616 1.00 0.00 H new ATOM 0 HB2 ASP A 43 4.364 -3.333 -2.256 1.00 0.00 H new ATOM 0 HB3 ASP A 43 3.800 -2.042 -3.298 1.00 0.00 H new ATOM 635 N LYS A 44 5.656 0.652 -0.902 1.00 0.00 N ATOM 636 CA LYS A 44 6.134 2.013 -1.088 1.00 0.00 C ATOM 637 C LYS A 44 7.140 2.080 -2.235 1.00 0.00 C ATOM 638 O LYS A 44 7.964 1.177 -2.397 1.00 0.00 O ATOM 639 CB LYS A 44 6.771 2.496 0.225 1.00 0.00 C ATOM 640 CG LYS A 44 7.644 3.740 0.109 1.00 0.00 C ATOM 641 CD LYS A 44 6.842 4.975 -0.263 1.00 0.00 C ATOM 642 CE LYS A 44 7.721 6.214 -0.292 1.00 0.00 C ATOM 643 NZ LYS A 44 8.872 6.071 -1.227 1.00 0.00 N ATOM 0 H LYS A 44 5.998 0.212 -0.048 1.00 0.00 H new ATOM 0 HA LYS A 44 5.298 2.662 -1.347 1.00 0.00 H new ATOM 0 HB2 LYS A 44 5.976 2.697 0.943 1.00 0.00 H new ATOM 0 HB3 LYS A 44 7.374 1.686 0.636 1.00 0.00 H new ATOM 0 HG2 LYS A 44 8.154 3.913 1.057 1.00 0.00 H new ATOM 0 HG3 LYS A 44 8.416 3.571 -0.642 1.00 0.00 H new ATOM 0 HD2 LYS A 44 6.380 4.831 -1.240 1.00 0.00 H new ATOM 0 HD3 LYS A 44 6.034 5.116 0.454 1.00 0.00 H new ATOM 0 HE2 LYS A 44 7.121 7.075 -0.587 1.00 0.00 H new ATOM 0 HE3 LYS A 44 8.095 6.415 0.712 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 9.753 5.982 -0.682 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 8.740 5.222 -1.812 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 8.927 6.909 -1.840 1.00 0.00 H new ATOM 657 N PHE A 45 7.070 3.155 -3.020 1.00 0.00 N ATOM 658 CA PHE A 45 7.985 3.343 -4.135 1.00 0.00 C ATOM 659 C PHE A 45 9.423 3.302 -3.644 1.00 0.00 C ATOM 660 O PHE A 45 10.263 2.664 -4.312 1.00 0.00 O ATOM 661 CB PHE A 45 7.730 4.672 -4.854 1.00 0.00 C ATOM 662 CG PHE A 45 6.723 4.591 -5.968 1.00 0.00 C ATOM 663 CD1 PHE A 45 5.368 4.521 -5.699 1.00 0.00 C ATOM 664 CD2 PHE A 45 7.138 4.589 -7.290 1.00 0.00 C ATOM 665 CE1 PHE A 45 4.445 4.453 -6.725 1.00 0.00 C ATOM 666 CE2 PHE A 45 6.221 4.519 -8.320 1.00 0.00 C ATOM 667 CZ PHE A 45 4.872 4.451 -8.037 1.00 0.00 C ATOM 668 OXT PHE A 45 9.704 3.901 -2.585 1.00 0.00 O ATOM 0 H PHE A 45 6.389 3.905 -2.901 1.00 0.00 H new ATOM 0 HA PHE A 45 7.813 2.532 -4.843 1.00 0.00 H new ATOM 0 HB2 PHE A 45 7.389 5.406 -4.124 1.00 0.00 H new ATOM 0 HB3 PHE A 45 8.673 5.039 -5.259 1.00 0.00 H new ATOM 0 HD1 PHE A 45 5.027 4.519 -4.674 1.00 0.00 H new ATOM 0 HD2 PHE A 45 8.192 4.643 -7.518 1.00 0.00 H new ATOM 0 HE1 PHE A 45 3.390 4.401 -6.500 1.00 0.00 H new ATOM 0 HE2 PHE A 45 6.559 4.517 -9.346 1.00 0.00 H new ATOM 0 HZ PHE A 45 4.152 4.396 -8.840 1.00 0.00 H new TER 678 PHE A 45