USER MOD reduce.3.24.130724 H: found=0, std=0, add=445, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 441 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 NoAdj-H: A 39 HIS HE2 : A 39 HIS NE2 : A 401 ZNZN :(H bumps) USER MOD NoAdj-H: A 47 HIS HD1 : A 47 HIS ND1 : A 401 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 60:sc= 0.184 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 12 CYS SG : rot -34:sc= 0.205 USER MOD Single : A 15 ASN : amide:sc= -2.27 K(o=-2.3,f=-1) USER MOD Single : A 19 THR OG1 : rot 180:sc= -0.0632 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 ASN : amide:sc= -4.11! K(o=-4.1!,f=-0.74) USER MOD Single : A 45 LYS NZ :NH3+ 176:sc= -0.0897 (180deg=-0.128) USER MOD Single : A 48 GLN : amide:sc= -0.356 X(o=-0.36,f=-0.35) USER MOD Single : A 49 THR OG1 : rot 180:sc= 0.0254 USER MOD Single : A 50 SER OG : rot 7:sc= 0.224 USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 HIS : no HD1:sc=-0.00532 X(o=-0.0053,f=-0.0027) USER MOD Single : A 58 CYS SG : rot 106:sc= 0.561 USER MOD Single : A 59 GLN : amide:sc= -1.48 X(o=-1.5,f=-1.4) USER MOD Single : A 61 HIS : no HD1:sc= 0 X(o=0,f=-0.0091) USER MOD Single : A 62 SER OG : rot 180:sc= -0.0554 USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 66 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 9.052 -20.294 15.827 1.00 0.00 N ATOM 2 CA GLY A 1 7.856 -19.856 16.522 1.00 0.00 C ATOM 3 C GLY A 1 7.867 -18.369 16.816 1.00 0.00 C ATOM 4 O GLY A 1 8.092 -17.957 17.954 1.00 0.00 O ATOM 0 H1 GLY A 1 8.995 -21.317 15.650 1.00 0.00 H new ATOM 0 H2 GLY A 1 9.132 -19.789 14.921 1.00 0.00 H new ATOM 0 H3 GLY A 1 9.888 -20.090 16.412 1.00 0.00 H new ATOM 0 HA2 GLY A 1 6.980 -20.097 15.919 1.00 0.00 H new ATOM 0 HA3 GLY A 1 7.761 -20.407 17.457 1.00 0.00 H new ATOM 8 N SER A 2 7.626 -17.562 15.788 1.00 0.00 N ATOM 9 CA SER A 2 7.615 -16.112 15.942 1.00 0.00 C ATOM 10 C SER A 2 6.186 -15.580 15.980 1.00 0.00 C ATOM 11 O SER A 2 5.301 -16.097 15.297 1.00 0.00 O ATOM 12 CB SER A 2 8.387 -15.451 14.797 1.00 0.00 C ATOM 13 OG SER A 2 8.729 -14.114 15.118 1.00 0.00 O ATOM 0 H SER A 2 7.436 -17.887 14.840 1.00 0.00 H new ATOM 0 HA SER A 2 8.100 -15.868 16.887 1.00 0.00 H new ATOM 0 HB2 SER A 2 9.292 -16.021 14.588 1.00 0.00 H new ATOM 0 HB3 SER A 2 7.783 -15.467 13.890 1.00 0.00 H new ATOM 0 HG SER A 2 9.223 -13.714 14.372 1.00 0.00 H new ATOM 19 N SER A 3 5.968 -14.544 16.783 1.00 0.00 N ATOM 20 CA SER A 3 4.645 -13.943 16.914 1.00 0.00 C ATOM 21 C SER A 3 4.434 -12.859 15.862 1.00 0.00 C ATOM 22 O SER A 3 3.912 -11.785 16.157 1.00 0.00 O ATOM 23 CB SER A 3 4.467 -13.353 18.314 1.00 0.00 C ATOM 24 OG SER A 3 5.356 -12.271 18.529 1.00 0.00 O ATOM 0 H SER A 3 6.690 -14.103 17.353 1.00 0.00 H new ATOM 0 HA SER A 3 3.901 -14.724 16.759 1.00 0.00 H new ATOM 0 HB2 SER A 3 3.439 -13.014 18.441 1.00 0.00 H new ATOM 0 HB3 SER A 3 4.642 -14.126 19.063 1.00 0.00 H new ATOM 0 HG SER A 3 5.221 -11.911 19.430 1.00 0.00 H new ATOM 30 N GLY A 4 4.845 -13.149 14.631 1.00 0.00 N ATOM 31 CA GLY A 4 4.693 -12.190 13.553 1.00 0.00 C ATOM 32 C GLY A 4 4.473 -12.857 12.210 1.00 0.00 C ATOM 33 O GLY A 4 5.142 -12.530 11.229 1.00 0.00 O ATOM 0 H GLY A 4 5.280 -14.031 14.361 1.00 0.00 H new ATOM 0 HA2 GLY A 4 3.851 -11.533 13.771 1.00 0.00 H new ATOM 0 HA3 GLY A 4 5.582 -11.562 13.502 1.00 0.00 H new ATOM 37 N SER A 5 3.533 -13.796 12.165 1.00 0.00 N ATOM 38 CA SER A 5 3.230 -14.515 10.933 1.00 0.00 C ATOM 39 C SER A 5 1.735 -14.467 10.629 1.00 0.00 C ATOM 40 O SER A 5 1.120 -15.488 10.324 1.00 0.00 O ATOM 41 CB SER A 5 3.694 -15.969 11.039 1.00 0.00 C ATOM 42 OG SER A 5 2.948 -16.672 12.017 1.00 0.00 O ATOM 0 H SER A 5 2.969 -14.076 12.967 1.00 0.00 H new ATOM 0 HA SER A 5 3.765 -14.029 10.117 1.00 0.00 H new ATOM 0 HB2 SER A 5 3.586 -16.460 10.072 1.00 0.00 H new ATOM 0 HB3 SER A 5 4.753 -15.998 11.294 1.00 0.00 H new ATOM 0 HG SER A 5 1.999 -16.664 11.773 1.00 0.00 H new ATOM 48 N SER A 6 1.158 -13.273 10.716 1.00 0.00 N ATOM 49 CA SER A 6 -0.264 -13.090 10.455 1.00 0.00 C ATOM 50 C SER A 6 -0.584 -11.623 10.187 1.00 0.00 C ATOM 51 O SER A 6 0.158 -10.730 10.594 1.00 0.00 O ATOM 52 CB SER A 6 -1.091 -13.596 11.639 1.00 0.00 C ATOM 53 OG SER A 6 -0.756 -12.902 12.828 1.00 0.00 O ATOM 0 H SER A 6 1.654 -12.417 10.965 1.00 0.00 H new ATOM 0 HA SER A 6 -0.522 -13.668 9.567 1.00 0.00 H new ATOM 0 HB2 SER A 6 -2.152 -13.468 11.426 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.920 -14.664 11.777 1.00 0.00 H new ATOM 0 HG SER A 6 -1.299 -13.242 13.569 1.00 0.00 H new ATOM 59 N GLY A 7 -1.695 -11.382 9.497 1.00 0.00 N ATOM 60 CA GLY A 7 -2.094 -10.022 9.186 1.00 0.00 C ATOM 61 C GLY A 7 -3.579 -9.904 8.903 1.00 0.00 C ATOM 62 O GLY A 7 -4.007 -9.987 7.751 1.00 0.00 O ATOM 0 H GLY A 7 -2.325 -12.104 9.148 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -1.833 -9.370 10.020 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -1.533 -9.671 8.320 1.00 0.00 H new ATOM 66 N LEU A 8 -4.367 -9.711 9.955 1.00 0.00 N ATOM 67 CA LEU A 8 -5.813 -9.583 9.814 1.00 0.00 C ATOM 68 C LEU A 8 -6.168 -8.704 8.619 1.00 0.00 C ATOM 69 O LEU A 8 -5.409 -7.821 8.220 1.00 0.00 O ATOM 70 CB LEU A 8 -6.419 -8.998 11.091 1.00 0.00 C ATOM 71 CG LEU A 8 -6.134 -9.766 12.382 1.00 0.00 C ATOM 72 CD1 LEU A 8 -6.313 -8.861 13.591 1.00 0.00 C ATOM 73 CD2 LEU A 8 -7.037 -10.985 12.489 1.00 0.00 C ATOM 0 H LEU A 8 -4.029 -9.640 10.915 1.00 0.00 H new ATOM 0 HA LEU A 8 -6.227 -10.577 9.645 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -6.052 -7.979 11.210 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -7.499 -8.934 10.961 1.00 0.00 H new ATOM 0 HG LEU A 8 -5.099 -10.107 12.358 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -6.106 -9.424 14.501 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -5.624 -8.019 13.521 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -7.337 -8.490 13.619 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -6.820 -11.519 13.414 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -8.079 -10.667 12.490 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -6.860 -11.645 11.639 1.00 0.00 H new ATOM 85 N PRO A 9 -7.351 -8.948 8.036 1.00 0.00 N ATOM 86 CA PRO A 9 -7.836 -8.188 6.881 1.00 0.00 C ATOM 87 C PRO A 9 -8.200 -6.752 7.243 1.00 0.00 C ATOM 88 O PRO A 9 -8.225 -5.872 6.382 1.00 0.00 O ATOM 89 CB PRO A 9 -9.082 -8.961 6.444 1.00 0.00 C ATOM 90 CG PRO A 9 -9.548 -9.657 7.676 1.00 0.00 C ATOM 91 CD PRO A 9 -8.307 -9.985 8.460 1.00 0.00 C ATOM 0 HA PRO A 9 -7.077 -8.102 6.103 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -9.848 -8.290 6.055 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -8.849 -9.672 5.652 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -10.218 -9.021 8.254 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -10.103 -10.562 7.427 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -8.489 -9.949 9.534 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -7.941 -10.986 8.232 1.00 0.00 H new ATOM 99 N TRP A 10 -8.481 -6.522 8.521 1.00 0.00 N ATOM 100 CA TRP A 10 -8.843 -5.192 8.996 1.00 0.00 C ATOM 101 C TRP A 10 -7.666 -4.526 9.700 1.00 0.00 C ATOM 102 O TRP A 10 -6.611 -5.136 9.879 1.00 0.00 O ATOM 103 CB TRP A 10 -10.040 -5.276 9.945 1.00 0.00 C ATOM 104 CG TRP A 10 -10.097 -6.559 10.718 1.00 0.00 C ATOM 105 CD1 TRP A 10 -9.049 -7.208 11.307 1.00 0.00 C ATOM 106 CD2 TRP A 10 -11.261 -7.350 10.982 1.00 0.00 C ATOM 107 NE1 TRP A 10 -9.493 -8.354 11.922 1.00 0.00 N ATOM 108 CE2 TRP A 10 -10.845 -8.463 11.738 1.00 0.00 C ATOM 109 CE3 TRP A 10 -12.614 -7.224 10.655 1.00 0.00 C ATOM 110 CZ2 TRP A 10 -11.735 -9.443 12.169 1.00 0.00 C ATOM 111 CZ3 TRP A 10 -13.496 -8.198 11.084 1.00 0.00 C ATOM 112 CH2 TRP A 10 -13.054 -9.295 11.835 1.00 0.00 C ATOM 0 H TRP A 10 -8.465 -7.239 9.246 1.00 0.00 H new ATOM 0 HA TRP A 10 -9.115 -4.586 8.132 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -10.000 -4.441 10.644 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -10.959 -5.166 9.370 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -8.023 -6.870 11.292 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -8.909 -9.016 12.433 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -12.964 -6.381 10.078 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -11.396 -10.290 12.747 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -14.544 -8.112 10.836 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -13.768 -10.039 12.157 1.00 0.00 H new ATOM 123 N CYS A 11 -7.852 -3.272 10.098 1.00 0.00 N ATOM 124 CA CYS A 11 -6.806 -2.523 10.782 1.00 0.00 C ATOM 125 C CYS A 11 -6.134 -3.379 11.851 1.00 0.00 C ATOM 126 O CYS A 11 -6.804 -3.977 12.694 1.00 0.00 O ATOM 127 CB CYS A 11 -7.387 -1.258 11.417 1.00 0.00 C ATOM 128 SG CYS A 11 -6.133 -0.114 12.078 1.00 0.00 S ATOM 0 H CYS A 11 -8.719 -2.753 9.958 1.00 0.00 H new ATOM 0 HA CYS A 11 -6.056 -2.239 10.044 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -7.986 -0.733 10.673 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -8.061 -1.546 12.223 1.00 0.00 H new ATOM 133 N CYS A 12 -4.807 -3.434 11.810 1.00 0.00 N ATOM 134 CA CYS A 12 -4.044 -4.218 12.775 1.00 0.00 C ATOM 135 C CYS A 12 -4.127 -3.598 14.166 1.00 0.00 C ATOM 136 O CYS A 12 -3.555 -4.120 15.124 1.00 0.00 O ATOM 137 CB CYS A 12 -2.583 -4.323 12.336 1.00 0.00 C ATOM 138 SG CYS A 12 -1.580 -5.422 13.364 1.00 0.00 S ATOM 0 H CYS A 12 -4.237 -2.945 11.119 1.00 0.00 H new ATOM 0 HA CYS A 12 -4.476 -5.218 12.817 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -2.549 -4.676 11.305 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -2.139 -3.328 12.347 1.00 0.00 H new ATOM 0 HG CYS A 12 -1.985 -5.352 14.597 1.00 0.00 H new ATOM 144 N ILE A 13 -4.841 -2.482 14.269 1.00 0.00 N ATOM 145 CA ILE A 13 -4.997 -1.791 15.543 1.00 0.00 C ATOM 146 C ILE A 13 -6.374 -2.052 16.144 1.00 0.00 C ATOM 147 O ILE A 13 -6.492 -2.629 17.226 1.00 0.00 O ATOM 148 CB ILE A 13 -4.797 -0.272 15.388 1.00 0.00 C ATOM 149 CG1 ILE A 13 -3.395 0.028 14.853 1.00 0.00 C ATOM 150 CG2 ILE A 13 -5.024 0.431 16.718 1.00 0.00 C ATOM 151 CD1 ILE A 13 -2.334 0.067 15.930 1.00 0.00 C ATOM 0 H ILE A 13 -5.320 -2.037 13.486 1.00 0.00 H new ATOM 0 HA ILE A 13 -4.230 -2.184 16.211 1.00 0.00 H new ATOM 0 HB ILE A 13 -5.527 0.104 14.671 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -3.126 -0.729 14.116 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -3.410 0.986 14.334 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -4.879 1.504 16.592 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -6.041 0.240 17.062 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -4.315 0.053 17.455 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -1.366 0.284 15.479 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -2.579 0.843 16.655 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -2.291 -0.899 16.434 1.00 0.00 H new ATOM 163 N CYS A 14 -7.414 -1.626 15.436 1.00 0.00 N ATOM 164 CA CYS A 14 -8.784 -1.814 15.897 1.00 0.00 C ATOM 165 C CYS A 14 -9.408 -3.052 15.259 1.00 0.00 C ATOM 166 O CYS A 14 -10.261 -3.707 15.856 1.00 0.00 O ATOM 167 CB CYS A 14 -9.628 -0.579 15.574 1.00 0.00 C ATOM 168 SG CYS A 14 -9.405 0.050 13.879 1.00 0.00 S ATOM 0 H CYS A 14 -7.334 -1.147 14.539 1.00 0.00 H new ATOM 0 HA CYS A 14 -8.761 -1.957 16.977 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -10.680 -0.821 15.725 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -9.379 0.213 16.280 1.00 0.00 H new ATOM 173 N ASN A 15 -8.975 -3.365 14.042 1.00 0.00 N ATOM 174 CA ASN A 15 -9.491 -4.523 13.322 1.00 0.00 C ATOM 175 C ASN A 15 -10.938 -4.297 12.894 1.00 0.00 C ATOM 176 O ASN A 15 -11.759 -5.213 12.938 1.00 0.00 O ATOM 177 CB ASN A 15 -9.395 -5.776 14.194 1.00 0.00 C ATOM 178 CG ASN A 15 -8.118 -5.816 15.010 1.00 0.00 C ATOM 179 OD1 ASN A 15 -8.146 -5.692 16.234 1.00 0.00 O ATOM 180 ND2 ASN A 15 -6.989 -5.991 14.333 1.00 0.00 N ATOM 0 H ASN A 15 -8.268 -2.833 13.534 1.00 0.00 H new ATOM 0 HA ASN A 15 -8.884 -4.664 12.428 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -10.253 -5.815 14.865 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -9.446 -6.661 13.560 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -6.098 -6.027 14.828 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -7.013 -6.089 13.318 1.00 0.00 H new ATOM 187 N GLU A 16 -11.243 -3.072 12.479 1.00 0.00 N ATOM 188 CA GLU A 16 -12.591 -2.726 12.043 1.00 0.00 C ATOM 189 C GLU A 16 -12.669 -2.657 10.520 1.00 0.00 C ATOM 190 O GLU A 16 -13.552 -3.256 9.906 1.00 0.00 O ATOM 191 CB GLU A 16 -13.019 -1.388 12.648 1.00 0.00 C ATOM 192 CG GLU A 16 -12.339 -0.187 12.011 1.00 0.00 C ATOM 193 CD GLU A 16 -12.738 1.123 12.664 1.00 0.00 C ATOM 194 OE1 GLU A 16 -13.940 1.299 12.955 1.00 0.00 O ATOM 195 OE2 GLU A 16 -11.848 1.971 12.882 1.00 0.00 O ATOM 0 H GLU A 16 -10.575 -2.302 12.435 1.00 0.00 H new ATOM 0 HA GLU A 16 -13.269 -3.506 12.389 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -14.099 -1.281 12.545 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -12.800 -1.395 13.716 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -11.258 -0.308 12.079 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -12.590 -0.152 10.951 1.00 0.00 H new ATOM 202 N ASP A 17 -11.741 -1.922 9.919 1.00 0.00 N ATOM 203 CA ASP A 17 -11.704 -1.774 8.469 1.00 0.00 C ATOM 204 C ASP A 17 -10.389 -1.142 8.020 1.00 0.00 C ATOM 205 O ASP A 17 -10.161 0.049 8.225 1.00 0.00 O ATOM 206 CB ASP A 17 -12.882 -0.924 7.991 1.00 0.00 C ATOM 207 CG ASP A 17 -14.128 -1.750 7.741 1.00 0.00 C ATOM 208 OD1 ASP A 17 -14.042 -2.742 6.987 1.00 0.00 O ATOM 209 OD2 ASP A 17 -15.190 -1.404 8.300 1.00 0.00 O ATOM 0 H ASP A 17 -11.004 -1.419 10.413 1.00 0.00 H new ATOM 0 HA ASP A 17 -11.779 -2.767 8.026 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -13.100 -0.159 8.736 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -12.603 -0.405 7.074 1.00 0.00 H new ATOM 214 N ALA A 18 -9.529 -1.950 7.409 1.00 0.00 N ATOM 215 CA ALA A 18 -8.238 -1.470 6.932 1.00 0.00 C ATOM 216 C ALA A 18 -8.376 -0.778 5.580 1.00 0.00 C ATOM 217 O ALA A 18 -8.958 -1.329 4.645 1.00 0.00 O ATOM 218 CB ALA A 18 -7.248 -2.622 6.839 1.00 0.00 C ATOM 0 H ALA A 18 -9.703 -2.940 7.233 1.00 0.00 H new ATOM 0 HA ALA A 18 -7.862 -0.740 7.648 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -6.288 -2.249 6.481 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -7.119 -3.071 7.824 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -7.627 -3.372 6.145 1.00 0.00 H new ATOM 224 N THR A 19 -7.837 0.433 5.482 1.00 0.00 N ATOM 225 CA THR A 19 -7.901 1.201 4.245 1.00 0.00 C ATOM 226 C THR A 19 -6.505 1.514 3.719 1.00 0.00 C ATOM 227 O THR A 19 -6.352 2.114 2.654 1.00 0.00 O ATOM 228 CB THR A 19 -8.670 2.521 4.443 1.00 0.00 C ATOM 229 OG1 THR A 19 -7.928 3.397 5.298 1.00 0.00 O ATOM 230 CG2 THR A 19 -10.044 2.262 5.043 1.00 0.00 C ATOM 0 H THR A 19 -7.351 0.903 6.245 1.00 0.00 H new ATOM 0 HA THR A 19 -8.431 0.585 3.518 1.00 0.00 H new ATOM 0 HB THR A 19 -8.799 2.990 3.468 1.00 0.00 H new ATOM 0 HG1 THR A 19 -8.423 4.234 5.417 1.00 0.00 H new ATOM 0 HG21 THR A 19 -10.568 3.209 5.174 1.00 0.00 H new ATOM 0 HG22 THR A 19 -10.617 1.619 4.375 1.00 0.00 H new ATOM 0 HG23 THR A 19 -9.932 1.773 6.011 1.00 0.00 H new ATOM 238 N LEU A 20 -5.489 1.103 4.469 1.00 0.00 N ATOM 239 CA LEU A 20 -4.104 1.338 4.077 1.00 0.00 C ATOM 240 C LEU A 20 -3.230 0.135 4.416 1.00 0.00 C ATOM 241 O LEU A 20 -3.546 -0.640 5.319 1.00 0.00 O ATOM 242 CB LEU A 20 -3.562 2.588 4.773 1.00 0.00 C ATOM 243 CG LEU A 20 -4.457 3.827 4.720 1.00 0.00 C ATOM 244 CD1 LEU A 20 -4.165 4.747 5.896 1.00 0.00 C ATOM 245 CD2 LEU A 20 -4.268 4.566 3.403 1.00 0.00 C ATOM 0 H LEU A 20 -5.598 0.605 5.352 1.00 0.00 H new ATOM 0 HA LEU A 20 -4.079 1.490 2.998 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -3.374 2.345 5.819 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -2.600 2.840 4.327 1.00 0.00 H new ATOM 0 HG LEU A 20 -5.496 3.504 4.787 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -4.811 5.623 5.842 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -4.352 4.215 6.829 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -3.122 5.062 5.861 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -4.913 5.445 3.383 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -3.228 4.877 3.306 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -4.528 3.906 2.575 1.00 0.00 H new ATOM 257 N ARG A 21 -2.129 -0.014 3.687 1.00 0.00 N ATOM 258 CA ARG A 21 -1.209 -1.122 3.910 1.00 0.00 C ATOM 259 C ARG A 21 0.227 -0.621 4.031 1.00 0.00 C ATOM 260 O ARG A 21 0.851 -0.246 3.038 1.00 0.00 O ATOM 261 CB ARG A 21 -1.311 -2.137 2.770 1.00 0.00 C ATOM 262 CG ARG A 21 -0.292 -3.260 2.860 1.00 0.00 C ATOM 263 CD ARG A 21 -0.304 -4.126 1.610 1.00 0.00 C ATOM 264 NE ARG A 21 0.481 -5.345 1.781 1.00 0.00 N ATOM 265 CZ ARG A 21 0.018 -6.441 2.371 1.00 0.00 C ATOM 266 NH1 ARG A 21 -1.221 -6.470 2.845 1.00 0.00 N ATOM 267 NH2 ARG A 21 0.793 -7.511 2.489 1.00 0.00 N ATOM 0 H ARG A 21 -1.853 0.619 2.937 1.00 0.00 H new ATOM 0 HA ARG A 21 -1.487 -1.608 4.845 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -2.313 -2.567 2.766 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -1.183 -1.618 1.820 1.00 0.00 H new ATOM 0 HG2 ARG A 21 0.703 -2.839 3.002 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -0.505 -3.877 3.733 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -1.332 -4.389 1.361 1.00 0.00 H new ATOM 0 HD3 ARG A 21 0.091 -3.555 0.770 1.00 0.00 H new ATOM 0 HE ARG A 21 1.438 -5.355 1.428 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -1.820 -5.649 2.757 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -1.574 -7.313 3.298 1.00 0.00 H new ATOM 0 HH21 ARG A 21 1.746 -7.493 2.126 1.00 0.00 H new ATOM 0 HH22 ARG A 21 0.436 -8.352 2.942 1.00 0.00 H new ATOM 281 N CYS A 22 0.746 -0.616 5.255 1.00 0.00 N ATOM 282 CA CYS A 22 2.107 -0.160 5.507 1.00 0.00 C ATOM 283 C CYS A 22 3.124 -1.203 5.053 1.00 0.00 C ATOM 284 O CYS A 22 3.051 -2.368 5.444 1.00 0.00 O ATOM 285 CB CYS A 22 2.299 0.140 6.995 1.00 0.00 C ATOM 286 SG CYS A 22 3.898 0.916 7.397 1.00 0.00 S ATOM 0 H CYS A 22 0.243 -0.923 6.088 1.00 0.00 H new ATOM 0 HA CYS A 22 2.269 0.753 4.934 1.00 0.00 H new ATOM 0 HB2 CYS A 22 1.495 0.796 7.329 1.00 0.00 H new ATOM 0 HB3 CYS A 22 2.207 -0.789 7.557 1.00 0.00 H new ATOM 291 N ALA A 23 4.071 -0.777 4.224 1.00 0.00 N ATOM 292 CA ALA A 23 5.103 -1.673 3.717 1.00 0.00 C ATOM 293 C ALA A 23 6.212 -1.869 4.746 1.00 0.00 C ATOM 294 O ALA A 23 6.749 -2.967 4.892 1.00 0.00 O ATOM 295 CB ALA A 23 5.678 -1.134 2.416 1.00 0.00 C ATOM 0 H ALA A 23 4.145 0.184 3.889 1.00 0.00 H new ATOM 0 HA ALA A 23 4.645 -2.643 3.524 1.00 0.00 H new ATOM 0 HB1 ALA A 23 6.447 -1.813 2.049 1.00 0.00 H new ATOM 0 HB2 ALA A 23 4.884 -1.051 1.674 1.00 0.00 H new ATOM 0 HB3 ALA A 23 6.115 -0.151 2.591 1.00 0.00 H new ATOM 301 N GLY A 24 6.550 -0.798 5.457 1.00 0.00 N ATOM 302 CA GLY A 24 7.594 -0.875 6.462 1.00 0.00 C ATOM 303 C GLY A 24 7.194 -1.726 7.650 1.00 0.00 C ATOM 304 O GLY A 24 8.048 -2.199 8.400 1.00 0.00 O ATOM 0 H GLY A 24 6.120 0.121 5.355 1.00 0.00 H new ATOM 0 HA2 GLY A 24 8.497 -1.287 6.012 1.00 0.00 H new ATOM 0 HA3 GLY A 24 7.838 0.130 6.805 1.00 0.00 H new ATOM 308 N CYS A 25 5.891 -1.921 7.824 1.00 0.00 N ATOM 309 CA CYS A 25 5.378 -2.720 8.931 1.00 0.00 C ATOM 310 C CYS A 25 4.998 -4.120 8.460 1.00 0.00 C ATOM 311 O CYS A 25 4.143 -4.776 9.057 1.00 0.00 O ATOM 312 CB CYS A 25 4.164 -2.034 9.561 1.00 0.00 C ATOM 313 SG CYS A 25 4.584 -0.816 10.849 1.00 0.00 S ATOM 0 H CYS A 25 5.171 -1.537 7.212 1.00 0.00 H new ATOM 0 HA CYS A 25 6.166 -2.809 9.679 1.00 0.00 H new ATOM 0 HB2 CYS A 25 3.594 -1.536 8.777 1.00 0.00 H new ATOM 0 HB3 CYS A 25 3.514 -2.795 9.993 1.00 0.00 H new ATOM 318 N ASP A 26 5.638 -4.572 7.388 1.00 0.00 N ATOM 319 CA ASP A 26 5.368 -5.896 6.837 1.00 0.00 C ATOM 320 C ASP A 26 3.969 -5.958 6.233 1.00 0.00 C ATOM 321 O ASP A 26 3.223 -6.908 6.466 1.00 0.00 O ATOM 322 CB ASP A 26 5.517 -6.963 7.922 1.00 0.00 C ATOM 323 CG ASP A 26 5.743 -8.347 7.346 1.00 0.00 C ATOM 324 OD1 ASP A 26 6.156 -8.440 6.172 1.00 0.00 O ATOM 325 OD2 ASP A 26 5.507 -9.337 8.070 1.00 0.00 O ATOM 0 H ASP A 26 6.348 -4.042 6.882 1.00 0.00 H new ATOM 0 HA ASP A 26 6.094 -6.089 6.047 1.00 0.00 H new ATOM 0 HB2 ASP A 26 6.352 -6.702 8.572 1.00 0.00 H new ATOM 0 HB3 ASP A 26 4.621 -6.973 8.543 1.00 0.00 H new ATOM 330 N GLY A 27 3.619 -4.938 5.456 1.00 0.00 N ATOM 331 CA GLY A 27 2.309 -4.896 4.832 1.00 0.00 C ATOM 332 C GLY A 27 1.183 -4.890 5.847 1.00 0.00 C ATOM 333 O GLY A 27 0.125 -5.474 5.613 1.00 0.00 O ATOM 0 H GLY A 27 4.219 -4.140 5.247 1.00 0.00 H new ATOM 0 HA2 GLY A 27 2.236 -4.006 4.208 1.00 0.00 H new ATOM 0 HA3 GLY A 27 2.196 -5.757 4.174 1.00 0.00 H new ATOM 337 N ASP A 28 1.411 -4.229 6.977 1.00 0.00 N ATOM 338 CA ASP A 28 0.407 -4.150 8.031 1.00 0.00 C ATOM 339 C ASP A 28 -0.755 -3.256 7.610 1.00 0.00 C ATOM 340 O ASP A 28 -0.576 -2.061 7.369 1.00 0.00 O ATOM 341 CB ASP A 28 1.033 -3.620 9.322 1.00 0.00 C ATOM 342 CG ASP A 28 1.697 -4.714 10.136 1.00 0.00 C ATOM 343 OD1 ASP A 28 1.979 -5.788 9.566 1.00 0.00 O ATOM 344 OD2 ASP A 28 1.934 -4.495 11.342 1.00 0.00 O ATOM 0 H ASP A 28 2.282 -3.741 7.186 1.00 0.00 H new ATOM 0 HA ASP A 28 0.023 -5.154 8.208 1.00 0.00 H new ATOM 0 HB2 ASP A 28 1.770 -2.855 9.077 1.00 0.00 H new ATOM 0 HB3 ASP A 28 0.263 -3.139 9.925 1.00 0.00 H new ATOM 349 N LEU A 29 -1.944 -3.841 7.523 1.00 0.00 N ATOM 350 CA LEU A 29 -3.136 -3.098 7.130 1.00 0.00 C ATOM 351 C LEU A 29 -3.602 -2.181 8.256 1.00 0.00 C ATOM 352 O LEU A 29 -3.936 -2.643 9.348 1.00 0.00 O ATOM 353 CB LEU A 29 -4.258 -4.062 6.743 1.00 0.00 C ATOM 354 CG LEU A 29 -3.892 -5.147 5.729 1.00 0.00 C ATOM 355 CD1 LEU A 29 -5.013 -6.167 5.610 1.00 0.00 C ATOM 356 CD2 LEU A 29 -3.585 -4.528 4.373 1.00 0.00 C ATOM 0 H LEU A 29 -2.109 -4.828 7.719 1.00 0.00 H new ATOM 0 HA LEU A 29 -2.882 -2.482 6.267 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -4.621 -4.547 7.649 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -5.086 -3.480 6.339 1.00 0.00 H new ATOM 0 HG LEU A 29 -2.998 -5.661 6.082 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -4.734 -6.931 4.884 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -5.185 -6.634 6.580 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -5.925 -5.669 5.280 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -3.327 -5.315 3.664 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -4.461 -3.988 4.013 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -2.747 -3.837 4.470 1.00 0.00 H new ATOM 368 N TYR A 30 -3.625 -0.882 7.984 1.00 0.00 N ATOM 369 CA TYR A 30 -4.051 0.100 8.974 1.00 0.00 C ATOM 370 C TYR A 30 -5.266 0.879 8.482 1.00 0.00 C ATOM 371 O TYR A 30 -5.649 0.783 7.315 1.00 0.00 O ATOM 372 CB TYR A 30 -2.907 1.064 9.292 1.00 0.00 C ATOM 373 CG TYR A 30 -1.898 0.506 10.270 1.00 0.00 C ATOM 374 CD1 TYR A 30 -2.101 0.608 11.641 1.00 0.00 C ATOM 375 CD2 TYR A 30 -0.742 -0.122 9.824 1.00 0.00 C ATOM 376 CE1 TYR A 30 -1.182 0.101 12.539 1.00 0.00 C ATOM 377 CE2 TYR A 30 0.182 -0.634 10.715 1.00 0.00 C ATOM 378 CZ TYR A 30 -0.042 -0.520 12.071 1.00 0.00 C ATOM 379 OH TYR A 30 0.876 -1.028 12.961 1.00 0.00 O ATOM 0 H TYR A 30 -3.353 -0.484 7.085 1.00 0.00 H new ATOM 0 HA TYR A 30 -4.329 -0.435 9.882 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -2.396 1.326 8.366 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -3.323 1.986 9.698 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -2.993 1.092 12.011 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -0.562 -0.212 8.763 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -1.355 0.190 13.601 1.00 0.00 H new ATOM 0 HE2 TYR A 30 1.075 -1.121 10.351 1.00 0.00 H new ATOM 0 HH TYR A 30 1.620 -1.433 12.468 1.00 0.00 H new ATOM 389 N CYS A 31 -5.868 1.652 9.379 1.00 0.00 N ATOM 390 CA CYS A 31 -7.040 2.450 9.038 1.00 0.00 C ATOM 391 C CYS A 31 -6.654 3.905 8.788 1.00 0.00 C ATOM 392 O CYS A 31 -5.472 4.246 8.749 1.00 0.00 O ATOM 393 CB CYS A 31 -8.079 2.372 10.159 1.00 0.00 C ATOM 394 SG CYS A 31 -7.446 2.862 11.795 1.00 0.00 S ATOM 0 H CYS A 31 -5.564 1.743 10.348 1.00 0.00 H new ATOM 0 HA CYS A 31 -7.471 2.045 8.123 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -8.924 3.011 9.902 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -8.458 1.352 10.219 1.00 0.00 H new ATOM 399 N ALA A 32 -7.660 4.758 8.620 1.00 0.00 N ATOM 400 CA ALA A 32 -7.426 6.176 8.376 1.00 0.00 C ATOM 401 C ALA A 32 -7.272 6.940 9.687 1.00 0.00 C ATOM 402 O ALA A 32 -6.983 8.136 9.688 1.00 0.00 O ATOM 403 CB ALA A 32 -8.561 6.763 7.550 1.00 0.00 C ATOM 0 H ALA A 32 -8.644 4.491 8.648 1.00 0.00 H new ATOM 0 HA ALA A 32 -6.496 6.275 7.817 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -8.374 7.822 7.375 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -8.622 6.243 6.594 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -9.501 6.645 8.088 1.00 0.00 H new ATOM 409 N ARG A 33 -7.468 6.241 10.800 1.00 0.00 N ATOM 410 CA ARG A 33 -7.353 6.855 12.117 1.00 0.00 C ATOM 411 C ARG A 33 -6.060 6.428 12.805 1.00 0.00 C ATOM 412 O ARG A 33 -5.081 7.175 12.830 1.00 0.00 O ATOM 413 CB ARG A 33 -8.554 6.478 12.986 1.00 0.00 C ATOM 414 CG ARG A 33 -8.493 7.052 14.393 1.00 0.00 C ATOM 415 CD ARG A 33 -7.678 6.165 15.321 1.00 0.00 C ATOM 416 NE ARG A 33 -8.042 6.359 16.722 1.00 0.00 N ATOM 417 CZ ARG A 33 -9.057 5.736 17.311 1.00 0.00 C ATOM 418 NH1 ARG A 33 -9.805 4.884 16.623 1.00 0.00 N ATOM 419 NH2 ARG A 33 -9.326 5.965 18.590 1.00 0.00 N ATOM 0 H ARG A 33 -7.707 5.250 10.816 1.00 0.00 H new ATOM 0 HA ARG A 33 -7.334 7.937 11.985 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -9.466 6.825 12.500 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -8.620 5.392 13.048 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -8.053 8.049 14.362 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -9.503 7.161 14.787 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -7.828 5.120 15.049 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -6.618 6.379 15.189 1.00 0.00 H new ATOM 0 HE ARG A 33 -7.487 7.008 17.279 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -9.602 4.706 15.640 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -10.584 4.407 17.077 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -8.753 6.620 19.122 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -10.106 5.486 19.041 1.00 0.00 H new ATOM 433 N CYS A 34 -6.063 5.222 13.363 1.00 0.00 N ATOM 434 CA CYS A 34 -4.891 4.695 14.052 1.00 0.00 C ATOM 435 C CYS A 34 -3.611 5.067 13.310 1.00 0.00 C ATOM 436 O CYS A 34 -2.592 5.379 13.927 1.00 0.00 O ATOM 437 CB CYS A 34 -4.993 3.174 14.185 1.00 0.00 C ATOM 438 SG CYS A 34 -6.510 2.601 15.014 1.00 0.00 S ATOM 0 H CYS A 34 -6.864 4.591 13.351 1.00 0.00 H new ATOM 0 HA CYS A 34 -4.855 5.139 15.047 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -4.944 2.729 13.191 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -4.129 2.810 14.740 1.00 0.00 H new ATOM 443 N PHE A 35 -3.671 5.031 11.983 1.00 0.00 N ATOM 444 CA PHE A 35 -2.516 5.364 11.157 1.00 0.00 C ATOM 445 C PHE A 35 -2.147 6.837 11.305 1.00 0.00 C ATOM 446 O PHE A 35 -1.033 7.171 11.707 1.00 0.00 O ATOM 447 CB PHE A 35 -2.804 5.044 9.688 1.00 0.00 C ATOM 448 CG PHE A 35 -1.603 5.181 8.798 1.00 0.00 C ATOM 449 CD1 PHE A 35 -0.575 4.254 8.850 1.00 0.00 C ATOM 450 CD2 PHE A 35 -1.501 6.238 7.908 1.00 0.00 C ATOM 451 CE1 PHE A 35 0.532 4.378 8.032 1.00 0.00 C ATOM 452 CE2 PHE A 35 -0.397 6.368 7.087 1.00 0.00 C ATOM 453 CZ PHE A 35 0.621 5.436 7.149 1.00 0.00 C ATOM 0 H PHE A 35 -4.506 4.775 11.457 1.00 0.00 H new ATOM 0 HA PHE A 35 -1.673 4.761 11.495 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -3.186 4.026 9.615 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -3.591 5.707 9.328 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -0.639 3.424 9.538 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -2.294 6.969 7.855 1.00 0.00 H new ATOM 0 HE1 PHE A 35 1.327 3.648 8.083 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -0.330 7.197 6.398 1.00 0.00 H new ATOM 0 HZ PHE A 35 1.485 5.535 6.508 1.00 0.00 H new ATOM 463 N ARG A 36 -3.091 7.713 10.976 1.00 0.00 N ATOM 464 CA ARG A 36 -2.865 9.150 11.071 1.00 0.00 C ATOM 465 C ARG A 36 -2.585 9.563 12.513 1.00 0.00 C ATOM 466 O ARG A 36 -2.128 10.675 12.772 1.00 0.00 O ATOM 467 CB ARG A 36 -4.078 9.914 10.537 1.00 0.00 C ATOM 468 CG ARG A 36 -4.374 9.640 9.072 1.00 0.00 C ATOM 469 CD ARG A 36 -5.151 10.783 8.437 1.00 0.00 C ATOM 470 NE ARG A 36 -4.384 12.026 8.425 1.00 0.00 N ATOM 471 CZ ARG A 36 -4.587 13.006 7.552 1.00 0.00 C ATOM 472 NH1 ARG A 36 -5.528 12.889 6.625 1.00 0.00 N ATOM 473 NH2 ARG A 36 -3.849 14.107 7.606 1.00 0.00 N ATOM 0 H ARG A 36 -4.019 7.453 10.642 1.00 0.00 H new ATOM 0 HA ARG A 36 -1.993 9.396 10.465 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -4.953 9.650 11.131 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -3.912 10.983 10.672 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -3.439 9.491 8.533 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -4.945 8.716 8.982 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -5.422 10.514 7.416 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -6.082 10.936 8.983 1.00 0.00 H new ATOM 0 HE ARG A 36 -3.653 12.148 9.125 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -6.098 12.045 6.581 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -5.681 13.643 5.956 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -3.125 14.201 8.318 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -4.005 14.859 6.935 1.00 0.00 H new ATOM 487 N GLU A 37 -2.863 8.658 13.447 1.00 0.00 N ATOM 488 CA GLU A 37 -2.642 8.930 14.862 1.00 0.00 C ATOM 489 C GLU A 37 -1.194 8.646 15.251 1.00 0.00 C ATOM 490 O GLU A 37 -0.548 9.456 15.914 1.00 0.00 O ATOM 491 CB GLU A 37 -3.587 8.086 15.720 1.00 0.00 C ATOM 492 CG GLU A 37 -5.028 8.567 15.693 1.00 0.00 C ATOM 493 CD GLU A 37 -5.188 9.962 16.266 1.00 0.00 C ATOM 494 OE1 GLU A 37 -4.449 10.303 17.213 1.00 0.00 O ATOM 495 OE2 GLU A 37 -6.052 10.712 15.766 1.00 0.00 O ATOM 0 H GLU A 37 -3.241 7.732 13.249 1.00 0.00 H new ATOM 0 HA GLU A 37 -2.847 9.986 15.039 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -3.551 7.053 15.375 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -3.231 8.091 16.750 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -5.391 8.556 14.665 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -5.650 7.873 16.258 1.00 0.00 H new ATOM 502 N GLY A 38 -0.691 7.489 14.833 1.00 0.00 N ATOM 503 CA GLY A 38 0.676 7.117 15.147 1.00 0.00 C ATOM 504 C GLY A 38 1.599 7.237 13.950 1.00 0.00 C ATOM 505 O GLY A 38 2.728 7.714 14.072 1.00 0.00 O ATOM 0 H GLY A 38 -1.206 6.802 14.282 1.00 0.00 H new ATOM 0 HA2 GLY A 38 1.046 7.751 15.952 1.00 0.00 H new ATOM 0 HA3 GLY A 38 0.695 6.091 15.515 1.00 0.00 H new ATOM 509 N HIS A 39 1.119 6.801 12.789 1.00 0.00 N ATOM 510 CA HIS A 39 1.910 6.861 11.565 1.00 0.00 C ATOM 511 C HIS A 39 1.888 8.266 10.972 1.00 0.00 C ATOM 512 O HIS A 39 1.757 8.437 9.760 1.00 0.00 O ATOM 513 CB HIS A 39 1.381 5.855 10.542 1.00 0.00 C ATOM 514 CG HIS A 39 1.824 4.448 10.801 1.00 0.00 C ATOM 515 ND1 HIS A 39 1.087 3.553 11.549 1.00 0.00 N ATOM 516 CD2 HIS A 39 2.934 3.782 10.406 1.00 0.00 C ATOM 517 CE1 HIS A 39 1.726 2.398 11.605 1.00 0.00 C ATOM 518 NE2 HIS A 39 2.849 2.510 10.918 1.00 0.00 N ATOM 0 H HIS A 39 0.187 6.403 12.671 1.00 0.00 H new ATOM 0 HA HIS A 39 2.940 6.607 11.815 1.00 0.00 H new ATOM 0 HB2 HIS A 39 0.292 5.890 10.540 1.00 0.00 H new ATOM 0 HB3 HIS A 39 1.711 6.154 9.547 1.00 0.00 H new ATOM 0 HD1 HIS A 39 0.189 3.752 11.990 1.00 0.00 H new ATOM 0 HD2 HIS A 39 3.737 4.177 9.801 1.00 0.00 H new ATOM 0 HE1 HIS A 39 1.388 1.513 12.124 1.00 0.00 H new ATOM 526 N ASP A 40 2.017 9.269 11.834 1.00 0.00 N ATOM 527 CA ASP A 40 2.012 10.660 11.395 1.00 0.00 C ATOM 528 C ASP A 40 3.169 11.431 12.023 1.00 0.00 C ATOM 529 O ASP A 40 3.326 12.629 11.793 1.00 0.00 O ATOM 530 CB ASP A 40 0.683 11.326 11.756 1.00 0.00 C ATOM 531 CG ASP A 40 0.683 12.813 11.461 1.00 0.00 C ATOM 532 OD1 ASP A 40 1.205 13.584 12.293 1.00 0.00 O ATOM 533 OD2 ASP A 40 0.160 13.206 10.397 1.00 0.00 O ATOM 0 H ASP A 40 2.126 9.145 12.840 1.00 0.00 H new ATOM 0 HA ASP A 40 2.134 10.675 10.312 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -0.123 10.848 11.199 1.00 0.00 H new ATOM 0 HB3 ASP A 40 0.476 11.168 12.815 1.00 0.00 H new ATOM 538 N ASN A 41 3.976 10.735 12.817 1.00 0.00 N ATOM 539 CA ASN A 41 5.118 11.355 13.479 1.00 0.00 C ATOM 540 C ASN A 41 6.361 10.480 13.352 1.00 0.00 C ATOM 541 O ASN A 41 7.461 10.978 13.105 1.00 0.00 O ATOM 542 CB ASN A 41 4.805 11.603 14.956 1.00 0.00 C ATOM 543 CG ASN A 41 5.051 10.376 15.813 1.00 0.00 C ATOM 544 OD1 ASN A 41 5.803 10.426 16.787 1.00 0.00 O ATOM 545 ND2 ASN A 41 4.416 9.267 15.454 1.00 0.00 N ATOM 0 H ASN A 41 3.860 9.742 13.018 1.00 0.00 H new ATOM 0 HA ASN A 41 5.315 12.309 12.991 1.00 0.00 H new ATOM 0 HB2 ASN A 41 5.418 12.427 15.321 1.00 0.00 H new ATOM 0 HB3 ASN A 41 3.764 11.911 15.057 1.00 0.00 H new ATOM 0 HD21 ASN A 41 4.542 8.410 15.993 1.00 0.00 H new ATOM 0 HD22 ASN A 41 3.802 9.272 14.639 1.00 0.00 H new ATOM 552 N PHE A 42 6.180 9.175 13.521 1.00 0.00 N ATOM 553 CA PHE A 42 7.287 8.230 13.425 1.00 0.00 C ATOM 554 C PHE A 42 8.058 8.426 12.123 1.00 0.00 C ATOM 555 O PHE A 42 7.794 9.361 11.367 1.00 0.00 O ATOM 556 CB PHE A 42 6.768 6.794 13.513 1.00 0.00 C ATOM 557 CG PHE A 42 7.787 5.819 14.030 1.00 0.00 C ATOM 558 CD1 PHE A 42 8.255 5.911 15.331 1.00 0.00 C ATOM 559 CD2 PHE A 42 8.277 4.811 13.216 1.00 0.00 C ATOM 560 CE1 PHE A 42 9.193 5.016 15.809 1.00 0.00 C ATOM 561 CE2 PHE A 42 9.215 3.912 13.689 1.00 0.00 C ATOM 562 CZ PHE A 42 9.673 4.015 14.988 1.00 0.00 C ATOM 0 H PHE A 42 5.277 8.747 13.725 1.00 0.00 H new ATOM 0 HA PHE A 42 7.964 8.416 14.259 1.00 0.00 H new ATOM 0 HB2 PHE A 42 5.893 6.772 14.163 1.00 0.00 H new ATOM 0 HB3 PHE A 42 6.439 6.474 12.524 1.00 0.00 H new ATOM 0 HD1 PHE A 42 7.882 6.691 15.979 1.00 0.00 H new ATOM 0 HD2 PHE A 42 7.922 4.726 12.200 1.00 0.00 H new ATOM 0 HE1 PHE A 42 9.551 5.099 16.825 1.00 0.00 H new ATOM 0 HE2 PHE A 42 9.589 3.131 13.044 1.00 0.00 H new ATOM 0 HZ PHE A 42 10.405 3.314 15.361 1.00 0.00 H new ATOM 572 N ASP A 43 9.011 7.537 11.868 1.00 0.00 N ATOM 573 CA ASP A 43 9.821 7.611 10.657 1.00 0.00 C ATOM 574 C ASP A 43 9.028 7.136 9.443 1.00 0.00 C ATOM 575 O ASP A 43 9.530 6.366 8.623 1.00 0.00 O ATOM 576 CB ASP A 43 11.089 6.771 10.814 1.00 0.00 C ATOM 577 CG ASP A 43 12.057 7.365 11.819 1.00 0.00 C ATOM 578 OD1 ASP A 43 11.599 8.094 12.724 1.00 0.00 O ATOM 579 OD2 ASP A 43 13.271 7.099 11.702 1.00 0.00 O ATOM 0 H ASP A 43 9.242 6.757 12.483 1.00 0.00 H new ATOM 0 HA ASP A 43 10.102 8.652 10.500 1.00 0.00 H new ATOM 0 HB2 ASP A 43 10.817 5.763 11.128 1.00 0.00 H new ATOM 0 HB3 ASP A 43 11.584 6.681 9.847 1.00 0.00 H new ATOM 584 N LEU A 44 7.787 7.597 9.336 1.00 0.00 N ATOM 585 CA LEU A 44 6.924 7.219 8.223 1.00 0.00 C ATOM 586 C LEU A 44 7.544 7.626 6.890 1.00 0.00 C ATOM 587 O LEU A 44 7.166 7.115 5.835 1.00 0.00 O ATOM 588 CB LEU A 44 5.547 7.866 8.377 1.00 0.00 C ATOM 589 CG LEU A 44 4.775 7.508 9.648 1.00 0.00 C ATOM 590 CD1 LEU A 44 5.177 6.128 10.145 1.00 0.00 C ATOM 591 CD2 LEU A 44 5.008 8.555 10.727 1.00 0.00 C ATOM 0 H LEU A 44 7.356 8.233 10.007 1.00 0.00 H new ATOM 0 HA LEU A 44 6.812 6.135 8.234 1.00 0.00 H new ATOM 0 HB2 LEU A 44 5.671 8.948 8.344 1.00 0.00 H new ATOM 0 HB3 LEU A 44 4.939 7.588 7.516 1.00 0.00 H new ATOM 0 HG LEU A 44 3.711 7.491 9.411 1.00 0.00 H new ATOM 0 HD11 LEU A 44 4.618 5.890 11.050 1.00 0.00 H new ATOM 0 HD12 LEU A 44 4.957 5.386 9.377 1.00 0.00 H new ATOM 0 HD13 LEU A 44 6.245 6.117 10.365 1.00 0.00 H new ATOM 0 HD21 LEU A 44 4.451 8.284 11.624 1.00 0.00 H new ATOM 0 HD22 LEU A 44 6.071 8.605 10.962 1.00 0.00 H new ATOM 0 HD23 LEU A 44 4.669 9.527 10.370 1.00 0.00 H new ATOM 603 N LYS A 45 8.498 8.548 6.945 1.00 0.00 N ATOM 604 CA LYS A 45 9.174 9.023 5.743 1.00 0.00 C ATOM 605 C LYS A 45 9.539 7.858 4.828 1.00 0.00 C ATOM 606 O LYS A 45 9.745 8.041 3.629 1.00 0.00 O ATOM 607 CB LYS A 45 10.435 9.806 6.117 1.00 0.00 C ATOM 608 CG LYS A 45 11.516 8.950 6.754 1.00 0.00 C ATOM 609 CD LYS A 45 11.489 9.054 8.270 1.00 0.00 C ATOM 610 CE LYS A 45 12.113 10.356 8.750 1.00 0.00 C ATOM 611 NZ LYS A 45 12.173 10.428 10.236 1.00 0.00 N ATOM 0 H LYS A 45 8.821 8.982 7.810 1.00 0.00 H new ATOM 0 HA LYS A 45 8.490 9.682 5.208 1.00 0.00 H new ATOM 0 HB2 LYS A 45 10.838 10.278 5.221 1.00 0.00 H new ATOM 0 HB3 LYS A 45 10.165 10.607 6.805 1.00 0.00 H new ATOM 0 HG2 LYS A 45 11.380 7.910 6.457 1.00 0.00 H new ATOM 0 HG3 LYS A 45 12.493 9.262 6.384 1.00 0.00 H new ATOM 0 HD2 LYS A 45 10.459 8.991 8.622 1.00 0.00 H new ATOM 0 HD3 LYS A 45 12.026 8.210 8.703 1.00 0.00 H new ATOM 0 HE2 LYS A 45 13.119 10.449 8.341 1.00 0.00 H new ATOM 0 HE3 LYS A 45 11.535 11.198 8.369 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 12.665 11.298 10.522 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 11.208 10.433 10.623 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 12.688 9.603 10.603 1.00 0.00 H new ATOM 625 N GLU A 46 9.616 6.662 5.403 1.00 0.00 N ATOM 626 CA GLU A 46 9.955 5.468 4.637 1.00 0.00 C ATOM 627 C GLU A 46 8.758 4.528 4.536 1.00 0.00 C ATOM 628 O GLU A 46 8.543 3.886 3.508 1.00 0.00 O ATOM 629 CB GLU A 46 11.137 4.740 5.282 1.00 0.00 C ATOM 630 CG GLU A 46 12.440 5.518 5.216 1.00 0.00 C ATOM 631 CD GLU A 46 13.208 5.262 3.934 1.00 0.00 C ATOM 632 OE1 GLU A 46 12.570 4.903 2.923 1.00 0.00 O ATOM 633 OE2 GLU A 46 14.447 5.421 3.942 1.00 0.00 O ATOM 0 H GLU A 46 9.449 6.494 6.395 1.00 0.00 H new ATOM 0 HA GLU A 46 10.235 5.780 3.631 1.00 0.00 H new ATOM 0 HB2 GLU A 46 10.900 4.533 6.326 1.00 0.00 H new ATOM 0 HB3 GLU A 46 11.273 3.777 4.789 1.00 0.00 H new ATOM 0 HG2 GLU A 46 12.227 6.584 5.301 1.00 0.00 H new ATOM 0 HG3 GLU A 46 13.063 5.248 6.069 1.00 0.00 H new ATOM 640 N HIS A 47 7.981 4.451 5.612 1.00 0.00 N ATOM 641 CA HIS A 47 6.805 3.589 5.646 1.00 0.00 C ATOM 642 C HIS A 47 5.865 3.907 4.487 1.00 0.00 C ATOM 643 O HIS A 47 4.931 4.696 4.633 1.00 0.00 O ATOM 644 CB HIS A 47 6.067 3.749 6.976 1.00 0.00 C ATOM 645 CG HIS A 47 6.830 3.222 8.151 1.00 0.00 C ATOM 646 ND1 HIS A 47 6.348 2.229 8.978 1.00 0.00 N ATOM 647 CD2 HIS A 47 8.050 3.553 8.636 1.00 0.00 C ATOM 648 CE1 HIS A 47 7.236 1.974 9.922 1.00 0.00 C ATOM 649 NE2 HIS A 47 8.279 2.764 9.737 1.00 0.00 N ATOM 0 H HIS A 47 8.145 4.975 6.472 1.00 0.00 H new ATOM 0 HA HIS A 47 7.139 2.556 5.547 1.00 0.00 H new ATOM 0 HB2 HIS A 47 5.851 4.805 7.138 1.00 0.00 H new ATOM 0 HB3 HIS A 47 5.109 3.233 6.915 1.00 0.00 H new ATOM 0 HD2 HIS A 47 8.719 4.299 8.232 1.00 0.00 H new ATOM 0 HE1 HIS A 47 7.128 1.244 10.711 1.00 0.00 H new ATOM 0 HE2 HIS A 47 9.118 2.785 10.317 1.00 0.00 H new ATOM 657 N GLN A 48 6.118 3.289 3.339 1.00 0.00 N ATOM 658 CA GLN A 48 5.295 3.509 2.155 1.00 0.00 C ATOM 659 C GLN A 48 4.007 2.695 2.230 1.00 0.00 C ATOM 660 O GLN A 48 4.035 1.464 2.209 1.00 0.00 O ATOM 661 CB GLN A 48 6.073 3.139 0.891 1.00 0.00 C ATOM 662 CG GLN A 48 7.227 4.082 0.590 1.00 0.00 C ATOM 663 CD GLN A 48 6.831 5.541 0.698 1.00 0.00 C ATOM 664 OE1 GLN A 48 6.088 6.059 -0.136 1.00 0.00 O ATOM 665 NE2 GLN A 48 7.327 6.214 1.730 1.00 0.00 N ATOM 0 H GLN A 48 6.886 2.632 3.203 1.00 0.00 H new ATOM 0 HA GLN A 48 5.034 4.567 2.116 1.00 0.00 H new ATOM 0 HB2 GLN A 48 6.461 2.126 0.996 1.00 0.00 H new ATOM 0 HB3 GLN A 48 5.389 3.132 0.042 1.00 0.00 H new ATOM 0 HG2 GLN A 48 8.046 3.880 1.280 1.00 0.00 H new ATOM 0 HG3 GLN A 48 7.600 3.884 -0.415 1.00 0.00 H new ATOM 0 HE21 GLN A 48 7.939 5.745 2.398 1.00 0.00 H new ATOM 0 HE22 GLN A 48 7.096 7.200 1.855 1.00 0.00 H new ATOM 674 N THR A 49 2.877 3.391 2.318 1.00 0.00 N ATOM 675 CA THR A 49 1.579 2.734 2.398 1.00 0.00 C ATOM 676 C THR A 49 0.908 2.675 1.030 1.00 0.00 C ATOM 677 O THR A 49 1.385 3.277 0.068 1.00 0.00 O ATOM 678 CB THR A 49 0.644 3.456 3.386 1.00 0.00 C ATOM 679 OG1 THR A 49 0.849 4.871 3.310 1.00 0.00 O ATOM 680 CG2 THR A 49 0.887 2.978 4.809 1.00 0.00 C ATOM 0 H THR A 49 2.836 4.410 2.336 1.00 0.00 H new ATOM 0 HA THR A 49 1.759 1.720 2.755 1.00 0.00 H new ATOM 0 HB THR A 49 -0.385 3.224 3.113 1.00 0.00 H new ATOM 0 HG1 THR A 49 0.249 5.323 3.940 1.00 0.00 H new ATOM 0 HG21 THR A 49 0.215 3.502 5.489 1.00 0.00 H new ATOM 0 HG22 THR A 49 0.700 1.906 4.870 1.00 0.00 H new ATOM 0 HG23 THR A 49 1.920 3.183 5.090 1.00 0.00 H new ATOM 688 N SER A 50 -0.201 1.947 0.952 1.00 0.00 N ATOM 689 CA SER A 50 -0.937 1.808 -0.300 1.00 0.00 C ATOM 690 C SER A 50 -2.431 1.646 -0.037 1.00 0.00 C ATOM 691 O SER A 50 -2.855 1.201 1.030 1.00 0.00 O ATOM 692 CB SER A 50 -0.414 0.608 -1.092 1.00 0.00 C ATOM 693 OG SER A 50 0.860 0.881 -1.649 1.00 0.00 O ATOM 0 H SER A 50 -0.610 1.445 1.740 1.00 0.00 H new ATOM 0 HA SER A 50 -0.785 2.715 -0.885 1.00 0.00 H new ATOM 0 HB2 SER A 50 -0.350 -0.263 -0.439 1.00 0.00 H new ATOM 0 HB3 SER A 50 -1.116 0.359 -1.887 1.00 0.00 H new ATOM 0 HG SER A 50 1.181 1.747 -1.322 1.00 0.00 H new ATOM 699 N PRO A 51 -3.250 2.016 -1.033 1.00 0.00 N ATOM 700 CA PRO A 51 -4.709 1.921 -0.934 1.00 0.00 C ATOM 701 C PRO A 51 -5.198 0.476 -0.938 1.00 0.00 C ATOM 702 O PRO A 51 -5.512 -0.080 -1.990 1.00 0.00 O ATOM 703 CB PRO A 51 -5.198 2.653 -2.187 1.00 0.00 C ATOM 704 CG PRO A 51 -4.072 2.539 -3.156 1.00 0.00 C ATOM 705 CD PRO A 51 -2.813 2.554 -2.332 1.00 0.00 C ATOM 0 HA PRO A 51 -5.082 2.345 -0.002 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -6.107 2.199 -2.581 1.00 0.00 H new ATOM 0 HB3 PRO A 51 -5.430 3.696 -1.971 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -4.148 1.619 -3.736 1.00 0.00 H new ATOM 0 HG3 PRO A 51 -4.083 3.366 -3.866 1.00 0.00 H new ATOM 0 HD2 PRO A 51 -2.032 1.939 -2.780 1.00 0.00 H new ATOM 0 HD3 PRO A 51 -2.408 3.561 -2.234 1.00 0.00 H new ATOM 713 N TYR A 52 -5.259 -0.125 0.245 1.00 0.00 N ATOM 714 CA TYR A 52 -5.708 -1.506 0.378 1.00 0.00 C ATOM 715 C TYR A 52 -7.192 -1.566 0.725 1.00 0.00 C ATOM 716 O TYR A 52 -7.726 -0.668 1.378 1.00 0.00 O ATOM 717 CB TYR A 52 -4.892 -2.228 1.452 1.00 0.00 C ATOM 718 CG TYR A 52 -5.262 -3.685 1.615 1.00 0.00 C ATOM 719 CD1 TYR A 52 -4.647 -4.668 0.849 1.00 0.00 C ATOM 720 CD2 TYR A 52 -6.225 -4.079 2.536 1.00 0.00 C ATOM 721 CE1 TYR A 52 -4.982 -6.001 0.995 1.00 0.00 C ATOM 722 CE2 TYR A 52 -6.565 -5.409 2.689 1.00 0.00 C ATOM 723 CZ TYR A 52 -5.941 -6.366 1.916 1.00 0.00 C ATOM 724 OH TYR A 52 -6.277 -7.692 2.064 1.00 0.00 O ATOM 0 H TYR A 52 -5.003 0.322 1.125 1.00 0.00 H new ATOM 0 HA TYR A 52 -5.558 -2.004 -0.580 1.00 0.00 H new ATOM 0 HB2 TYR A 52 -3.834 -2.156 1.202 1.00 0.00 H new ATOM 0 HB3 TYR A 52 -5.030 -1.718 2.405 1.00 0.00 H new ATOM 0 HD1 TYR A 52 -3.895 -4.386 0.127 1.00 0.00 H new ATOM 0 HD2 TYR A 52 -6.716 -3.332 3.143 1.00 0.00 H new ATOM 0 HE1 TYR A 52 -4.495 -6.752 0.391 1.00 0.00 H new ATOM 0 HE2 TYR A 52 -7.315 -5.698 3.410 1.00 0.00 H new ATOM 0 HH TYR A 52 -6.967 -7.779 2.754 1.00 0.00 H new ATOM 734 N HIS A 53 -7.854 -2.630 0.283 1.00 0.00 N ATOM 735 CA HIS A 53 -9.277 -2.810 0.547 1.00 0.00 C ATOM 736 C HIS A 53 -9.602 -4.278 0.804 1.00 0.00 C ATOM 737 O HIS A 53 -9.470 -5.131 -0.075 1.00 0.00 O ATOM 738 CB HIS A 53 -10.105 -2.290 -0.629 1.00 0.00 C ATOM 739 CG HIS A 53 -11.558 -2.116 -0.308 1.00 0.00 C ATOM 740 ND1 HIS A 53 -12.567 -2.680 -1.060 1.00 0.00 N ATOM 741 CD2 HIS A 53 -12.169 -1.438 0.691 1.00 0.00 C ATOM 742 CE1 HIS A 53 -13.736 -2.354 -0.538 1.00 0.00 C ATOM 743 NE2 HIS A 53 -13.522 -1.601 0.526 1.00 0.00 N ATOM 0 H HIS A 53 -7.428 -3.381 -0.260 1.00 0.00 H new ATOM 0 HA HIS A 53 -9.530 -2.239 1.441 1.00 0.00 H new ATOM 0 HB2 HIS A 53 -9.696 -1.334 -0.956 1.00 0.00 H new ATOM 0 HB3 HIS A 53 -10.006 -2.981 -1.466 1.00 0.00 H new ATOM 0 HD2 HIS A 53 -11.683 -0.874 1.473 1.00 0.00 H new ATOM 0 HE1 HIS A 53 -14.702 -2.652 -0.917 1.00 0.00 H new ATOM 0 HE2 HIS A 53 -14.245 -1.205 1.127 1.00 0.00 H new ATOM 751 N PRO A 54 -10.036 -4.583 2.036 1.00 0.00 N ATOM 752 CA PRO A 54 -10.388 -5.948 2.436 1.00 0.00 C ATOM 753 C PRO A 54 -11.662 -6.441 1.759 1.00 0.00 C ATOM 754 O PRO A 54 -12.209 -5.771 0.882 1.00 0.00 O ATOM 755 CB PRO A 54 -10.596 -5.832 3.948 1.00 0.00 C ATOM 756 CG PRO A 54 -10.966 -4.406 4.171 1.00 0.00 C ATOM 757 CD PRO A 54 -10.218 -3.617 3.132 1.00 0.00 C ATOM 0 HA PRO A 54 -9.620 -6.667 2.151 1.00 0.00 H new ATOM 0 HB2 PRO A 54 -11.383 -6.504 4.292 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -9.690 -6.096 4.494 1.00 0.00 H new ATOM 0 HG2 PRO A 54 -12.042 -4.262 4.071 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -10.693 -4.085 5.176 1.00 0.00 H new ATOM 0 HD2 PRO A 54 -10.783 -2.743 2.808 1.00 0.00 H new ATOM 0 HD3 PRO A 54 -9.262 -3.256 3.512 1.00 0.00 H new ATOM 765 N ARG A 55 -12.130 -7.614 2.172 1.00 0.00 N ATOM 766 CA ARG A 55 -13.340 -8.196 1.604 1.00 0.00 C ATOM 767 C ARG A 55 -14.585 -7.630 2.281 1.00 0.00 C ATOM 768 O ARG A 55 -15.449 -8.378 2.738 1.00 0.00 O ATOM 769 CB ARG A 55 -13.316 -9.719 1.749 1.00 0.00 C ATOM 770 CG ARG A 55 -13.274 -10.193 3.192 1.00 0.00 C ATOM 771 CD ARG A 55 -13.750 -11.631 3.321 1.00 0.00 C ATOM 772 NE ARG A 55 -12.648 -12.584 3.213 1.00 0.00 N ATOM 773 CZ ARG A 55 -12.691 -13.817 3.706 1.00 0.00 C ATOM 774 NH1 ARG A 55 -13.776 -14.244 4.336 1.00 0.00 N ATOM 775 NH2 ARG A 55 -11.647 -14.624 3.568 1.00 0.00 N ATOM 0 H ARG A 55 -11.690 -8.180 2.898 1.00 0.00 H new ATOM 0 HA ARG A 55 -13.374 -7.939 0.545 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -14.199 -10.136 1.264 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -12.447 -10.112 1.221 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -12.256 -10.110 3.574 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -13.899 -9.545 3.807 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -14.250 -11.763 4.280 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -14.487 -11.840 2.546 1.00 0.00 H new ATOM 0 HE ARG A 55 -11.799 -12.286 2.733 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -14.580 -13.626 4.443 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -13.807 -15.191 4.714 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -10.811 -14.298 3.083 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -11.680 -15.571 3.947 1.00 0.00 H new ATOM 789 N ARG A 56 -14.669 -6.305 2.340 1.00 0.00 N ATOM 790 CA ARG A 56 -15.807 -5.639 2.963 1.00 0.00 C ATOM 791 C ARG A 56 -16.332 -6.449 4.144 1.00 0.00 C ATOM 792 O ARG A 56 -17.512 -6.792 4.218 1.00 0.00 O ATOM 793 CB ARG A 56 -16.924 -5.428 1.939 1.00 0.00 C ATOM 794 CG ARG A 56 -17.512 -6.723 1.402 1.00 0.00 C ATOM 795 CD ARG A 56 -18.992 -6.575 1.090 1.00 0.00 C ATOM 796 NE ARG A 56 -19.652 -7.869 0.940 1.00 0.00 N ATOM 797 CZ ARG A 56 -20.947 -8.065 1.163 1.00 0.00 C ATOM 798 NH1 ARG A 56 -21.717 -7.056 1.543 1.00 0.00 N ATOM 799 NH2 ARG A 56 -21.473 -9.273 1.004 1.00 0.00 N ATOM 0 H ARG A 56 -13.963 -5.672 1.964 1.00 0.00 H new ATOM 0 HA ARG A 56 -15.472 -4.669 3.331 1.00 0.00 H new ATOM 0 HB2 ARG A 56 -17.719 -4.841 2.398 1.00 0.00 H new ATOM 0 HB3 ARG A 56 -16.535 -4.843 1.106 1.00 0.00 H new ATOM 0 HG2 ARG A 56 -16.977 -7.020 0.500 1.00 0.00 H new ATOM 0 HG3 ARG A 56 -17.371 -7.519 2.133 1.00 0.00 H new ATOM 0 HD2 ARG A 56 -19.476 -6.012 1.888 1.00 0.00 H new ATOM 0 HD3 ARG A 56 -19.113 -5.998 0.173 1.00 0.00 H new ATOM 0 HE ARG A 56 -19.087 -8.667 0.648 1.00 0.00 H new ATOM 0 HH11 ARG A 56 -21.316 -6.126 1.665 1.00 0.00 H new ATOM 0 HH12 ARG A 56 -22.711 -7.209 1.714 1.00 0.00 H new ATOM 0 HH21 ARG A 56 -20.883 -10.052 0.710 1.00 0.00 H new ATOM 0 HH22 ARG A 56 -22.467 -9.423 1.175 1.00 0.00 H new ATOM 813 N PRO A 57 -15.436 -6.764 5.091 1.00 0.00 N ATOM 814 CA PRO A 57 -15.785 -7.538 6.286 1.00 0.00 C ATOM 815 C PRO A 57 -16.671 -6.752 7.247 1.00 0.00 C ATOM 816 O PRO A 57 -16.962 -7.209 8.353 1.00 0.00 O ATOM 817 CB PRO A 57 -14.427 -7.832 6.928 1.00 0.00 C ATOM 818 CG PRO A 57 -13.538 -6.735 6.453 1.00 0.00 C ATOM 819 CD PRO A 57 -14.012 -6.389 5.068 1.00 0.00 C ATOM 0 HA PRO A 57 -16.357 -8.433 6.040 1.00 0.00 H new ATOM 0 HB2 PRO A 57 -14.497 -7.842 8.016 1.00 0.00 H new ATOM 0 HB3 PRO A 57 -14.048 -8.808 6.624 1.00 0.00 H new ATOM 0 HG2 PRO A 57 -13.598 -5.870 7.114 1.00 0.00 H new ATOM 0 HG3 PRO A 57 -12.496 -7.055 6.441 1.00 0.00 H new ATOM 0 HD2 PRO A 57 -13.879 -5.329 4.851 1.00 0.00 H new ATOM 0 HD3 PRO A 57 -13.463 -6.942 4.306 1.00 0.00 H new ATOM 827 N CYS A 58 -17.096 -5.568 6.819 1.00 0.00 N ATOM 828 CA CYS A 58 -17.948 -4.718 7.642 1.00 0.00 C ATOM 829 C CYS A 58 -19.384 -5.232 7.648 1.00 0.00 C ATOM 830 O CYS A 58 -20.012 -5.358 6.598 1.00 0.00 O ATOM 831 CB CYS A 58 -17.911 -3.277 7.132 1.00 0.00 C ATOM 832 SG CYS A 58 -18.243 -2.035 8.404 1.00 0.00 S ATOM 0 H CYS A 58 -16.864 -5.175 5.907 1.00 0.00 H new ATOM 0 HA CYS A 58 -17.568 -4.744 8.663 1.00 0.00 H new ATOM 0 HB2 CYS A 58 -16.931 -3.082 6.696 1.00 0.00 H new ATOM 0 HB3 CYS A 58 -18.643 -3.167 6.332 1.00 0.00 H new ATOM 0 HG CYS A 58 -17.135 -1.436 8.725 1.00 0.00 H new ATOM 838 N GLN A 59 -19.896 -5.527 8.839 1.00 0.00 N ATOM 839 CA GLN A 59 -21.258 -6.029 8.981 1.00 0.00 C ATOM 840 C GLN A 59 -22.180 -4.951 9.539 1.00 0.00 C ATOM 841 O GLN A 59 -22.979 -5.209 10.439 1.00 0.00 O ATOM 842 CB GLN A 59 -21.279 -7.257 9.893 1.00 0.00 C ATOM 843 CG GLN A 59 -22.417 -8.219 9.593 1.00 0.00 C ATOM 844 CD GLN A 59 -23.704 -7.838 10.299 1.00 0.00 C ATOM 845 OE1 GLN A 59 -23.832 -8.004 11.512 1.00 0.00 O ATOM 846 NE2 GLN A 59 -24.665 -7.324 9.541 1.00 0.00 N ATOM 0 H GLN A 59 -19.389 -5.427 9.718 1.00 0.00 H new ATOM 0 HA GLN A 59 -21.618 -6.313 7.992 1.00 0.00 H new ATOM 0 HB2 GLN A 59 -20.331 -7.787 9.796 1.00 0.00 H new ATOM 0 HB3 GLN A 59 -21.356 -6.928 10.929 1.00 0.00 H new ATOM 0 HG2 GLN A 59 -22.591 -8.246 8.517 1.00 0.00 H new ATOM 0 HG3 GLN A 59 -22.126 -9.225 9.894 1.00 0.00 H new ATOM 0 HE21 GLN A 59 -24.515 -7.204 8.539 1.00 0.00 H new ATOM 0 HE22 GLN A 59 -25.553 -7.049 9.960 1.00 0.00 H new ATOM 855 N GLU A 60 -22.064 -3.742 8.999 1.00 0.00 N ATOM 856 CA GLU A 60 -22.888 -2.624 9.445 1.00 0.00 C ATOM 857 C GLU A 60 -23.935 -2.266 8.394 1.00 0.00 C ATOM 858 O GLU A 60 -23.601 -1.949 7.252 1.00 0.00 O ATOM 859 CB GLU A 60 -22.013 -1.405 9.745 1.00 0.00 C ATOM 860 CG GLU A 60 -22.592 -0.487 10.809 1.00 0.00 C ATOM 861 CD GLU A 60 -21.554 0.445 11.402 1.00 0.00 C ATOM 862 OE1 GLU A 60 -20.564 0.753 10.706 1.00 0.00 O ATOM 863 OE2 GLU A 60 -21.732 0.867 12.564 1.00 0.00 O ATOM 0 H GLU A 60 -21.408 -3.511 8.253 1.00 0.00 H new ATOM 0 HA GLU A 60 -23.403 -2.926 10.357 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -21.029 -1.745 10.067 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -21.869 -0.837 8.826 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -23.399 0.103 10.375 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -23.030 -1.090 11.604 1.00 0.00 H new ATOM 870 N HIS A 61 -25.203 -2.320 8.788 1.00 0.00 N ATOM 871 CA HIS A 61 -26.300 -2.002 7.881 1.00 0.00 C ATOM 872 C HIS A 61 -27.277 -1.027 8.531 1.00 0.00 C ATOM 873 O HIS A 61 -27.631 -0.004 7.944 1.00 0.00 O ATOM 874 CB HIS A 61 -27.034 -3.278 7.467 1.00 0.00 C ATOM 875 CG HIS A 61 -26.270 -4.118 6.491 1.00 0.00 C ATOM 876 ND1 HIS A 61 -25.994 -3.712 5.203 1.00 0.00 N ATOM 877 CD2 HIS A 61 -25.722 -5.349 6.622 1.00 0.00 C ATOM 878 CE1 HIS A 61 -25.310 -4.657 4.582 1.00 0.00 C ATOM 879 NE2 HIS A 61 -25.132 -5.661 5.422 1.00 0.00 N ATOM 0 H HIS A 61 -25.496 -2.581 9.729 1.00 0.00 H new ATOM 0 HA HIS A 61 -25.879 -1.530 6.993 1.00 0.00 H new ATOM 0 HB2 HIS A 61 -27.245 -3.871 8.357 1.00 0.00 H new ATOM 0 HB3 HIS A 61 -27.995 -3.009 7.028 1.00 0.00 H new ATOM 0 HD2 HIS A 61 -25.745 -5.970 7.505 1.00 0.00 H new ATOM 0 HE1 HIS A 61 -24.957 -4.616 3.562 1.00 0.00 H new ATOM 0 HE2 HIS A 61 -24.636 -6.528 5.213 1.00 0.00 H new ATOM 887 N SER A 62 -27.710 -1.351 9.745 1.00 0.00 N ATOM 888 CA SER A 62 -28.649 -0.506 10.473 1.00 0.00 C ATOM 889 C SER A 62 -28.716 -0.909 11.943 1.00 0.00 C ATOM 890 O SER A 62 -28.277 -1.994 12.322 1.00 0.00 O ATOM 891 CB SER A 62 -30.041 -0.596 9.844 1.00 0.00 C ATOM 892 OG SER A 62 -30.939 0.311 10.461 1.00 0.00 O ATOM 0 H SER A 62 -27.425 -2.193 10.245 1.00 0.00 H new ATOM 0 HA SER A 62 -28.296 0.523 10.412 1.00 0.00 H new ATOM 0 HB2 SER A 62 -29.976 -0.380 8.778 1.00 0.00 H new ATOM 0 HB3 SER A 62 -30.422 -1.613 9.941 1.00 0.00 H new ATOM 0 HG SER A 62 -31.821 0.235 10.040 1.00 0.00 H new ATOM 898 N GLY A 63 -29.269 -0.024 12.768 1.00 0.00 N ATOM 899 CA GLY A 63 -29.383 -0.304 14.187 1.00 0.00 C ATOM 900 C GLY A 63 -28.666 0.723 15.041 1.00 0.00 C ATOM 901 O GLY A 63 -27.492 1.027 14.829 1.00 0.00 O ATOM 0 H GLY A 63 -29.640 0.881 12.479 1.00 0.00 H new ATOM 0 HA2 GLY A 63 -30.437 -0.331 14.465 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -28.973 -1.293 14.393 1.00 0.00 H new ATOM 905 N PRO A 64 -29.381 1.279 16.030 1.00 0.00 N ATOM 906 CA PRO A 64 -28.826 2.287 16.938 1.00 0.00 C ATOM 907 C PRO A 64 -27.783 1.704 17.885 1.00 0.00 C ATOM 908 O PRO A 64 -28.101 0.876 18.739 1.00 0.00 O ATOM 909 CB PRO A 64 -30.049 2.772 17.721 1.00 0.00 C ATOM 910 CG PRO A 64 -31.007 1.632 17.669 1.00 0.00 C ATOM 911 CD PRO A 64 -30.786 0.964 16.340 1.00 0.00 C ATOM 0 HA PRO A 64 -28.307 3.079 16.398 1.00 0.00 H new ATOM 0 HB2 PRO A 64 -29.787 3.023 18.749 1.00 0.00 H new ATOM 0 HB3 PRO A 64 -30.476 3.669 17.273 1.00 0.00 H new ATOM 0 HG2 PRO A 64 -30.830 0.936 18.489 1.00 0.00 H new ATOM 0 HG3 PRO A 64 -32.035 1.982 17.764 1.00 0.00 H new ATOM 0 HD2 PRO A 64 -30.953 -0.112 16.398 1.00 0.00 H new ATOM 0 HD3 PRO A 64 -31.462 1.351 15.578 1.00 0.00 H new ATOM 919 N SER A 65 -26.538 2.141 17.730 1.00 0.00 N ATOM 920 CA SER A 65 -25.448 1.659 18.570 1.00 0.00 C ATOM 921 C SER A 65 -25.428 2.392 19.908 1.00 0.00 C ATOM 922 O SER A 65 -24.797 3.440 20.045 1.00 0.00 O ATOM 923 CB SER A 65 -24.107 1.841 17.856 1.00 0.00 C ATOM 924 OG SER A 65 -23.952 0.895 16.813 1.00 0.00 O ATOM 0 H SER A 65 -26.259 2.828 17.030 1.00 0.00 H new ATOM 0 HA SER A 65 -25.610 0.598 18.759 1.00 0.00 H new ATOM 0 HB2 SER A 65 -24.042 2.850 17.449 1.00 0.00 H new ATOM 0 HB3 SER A 65 -23.293 1.734 18.572 1.00 0.00 H new ATOM 0 HG SER A 65 -23.088 1.034 16.371 1.00 0.00 H new ATOM 930 N SER A 66 -26.125 1.832 20.892 1.00 0.00 N ATOM 931 CA SER A 66 -26.192 2.434 22.219 1.00 0.00 C ATOM 932 C SER A 66 -25.570 1.513 23.264 1.00 0.00 C ATOM 933 O SER A 66 -25.577 0.292 23.116 1.00 0.00 O ATOM 934 CB SER A 66 -27.644 2.739 22.591 1.00 0.00 C ATOM 935 OG SER A 66 -28.419 1.554 22.634 1.00 0.00 O ATOM 0 H SER A 66 -26.651 0.963 20.796 1.00 0.00 H new ATOM 0 HA SER A 66 -25.627 3.366 22.198 1.00 0.00 H new ATOM 0 HB2 SER A 66 -27.678 3.235 23.561 1.00 0.00 H new ATOM 0 HB3 SER A 66 -28.071 3.431 21.865 1.00 0.00 H new ATOM 0 HG SER A 66 -29.343 1.776 22.876 1.00 0.00 H new ATOM 941 N GLY A 67 -25.031 2.109 24.324 1.00 0.00 N ATOM 942 CA GLY A 67 -24.412 1.329 25.379 1.00 0.00 C ATOM 943 C GLY A 67 -23.063 0.770 24.972 1.00 0.00 C ATOM 944 O GLY A 67 -22.267 0.430 25.846 1.00 0.00 O ATOM 0 H GLY A 67 -25.012 3.118 24.470 1.00 0.00 H new ATOM 0 HA2 GLY A 67 -24.291 1.953 26.265 1.00 0.00 H new ATOM 0 HA3 GLY A 67 -25.074 0.508 25.655 1.00 0.00 H new TER 948 GLY A 67 HETATM 949 ZN ZN A 201 -7.494 1.245 13.443 1.00 0.00 ZN HETATM 950 ZN ZN A 401 4.320 1.211 9.665 1.00 0.00 ZN