USER MOD reduce.3.24.130724 H: found=0, std=0, add=445, rem=0, adj=14 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= -0.0571 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 12 CYS SG : rot -41:sc= 0.18 USER MOD Single : A 15 ASN : amide:sc= -0.861 X(o=-0.86,f=-1) USER MOD Single : A 19 THR OG1 : rot -22:sc= 1.13 USER MOD Single : A 30 TYR OH : rot 120:sc= 0.286 USER MOD Single : A 41 ASN : amide:sc= -4.18! C(o=-4.2!,f=-0.89!) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 GLN : amide:sc= -0.595 X(o=-0.59,f=-0.59) USER MOD Single : A 49 THR OG1 : rot 180:sc= 0.0245 USER MOD Single : A 50 SER OG : rot 180:sc= -0.0162 USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 HIS : no HD1:sc= -1.15! C(o=-1.1!,f=-1.1!) USER MOD Single : A 58 CYS SG : rot 92:sc= 0.0976 USER MOD Single : A 59 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 61 HIS : no HD1:sc= -0.898 K(o=-0.9,f=-0.22) USER MOD Single : A 62 SER OG : rot -55:sc= 0.285 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 13.802 -13.514 13.091 1.00 0.00 N ATOM 2 CA GLY A 1 13.041 -14.344 14.007 1.00 0.00 C ATOM 3 C GLY A 1 11.553 -14.306 13.723 1.00 0.00 C ATOM 4 O GLY A 1 10.808 -13.577 14.378 1.00 0.00 O ATOM 0 H1 GLY A 1 14.813 -13.574 13.327 1.00 0.00 H new ATOM 0 H2 GLY A 1 13.653 -13.846 12.117 1.00 0.00 H new ATOM 0 H3 GLY A 1 13.486 -12.527 13.173 1.00 0.00 H new ATOM 0 HA2 GLY A 1 13.395 -15.373 13.939 1.00 0.00 H new ATOM 0 HA3 GLY A 1 13.221 -14.011 15.029 1.00 0.00 H new ATOM 8 N SER A 2 11.118 -15.092 12.744 1.00 0.00 N ATOM 9 CA SER A 2 9.709 -15.141 12.371 1.00 0.00 C ATOM 10 C SER A 2 8.929 -16.049 13.316 1.00 0.00 C ATOM 11 O SER A 2 8.113 -16.863 12.881 1.00 0.00 O ATOM 12 CB SER A 2 9.558 -15.634 10.931 1.00 0.00 C ATOM 13 OG SER A 2 10.062 -16.951 10.786 1.00 0.00 O ATOM 0 H SER A 2 11.721 -15.704 12.194 1.00 0.00 H new ATOM 0 HA SER A 2 9.303 -14.132 12.446 1.00 0.00 H new ATOM 0 HB2 SER A 2 8.507 -15.610 10.644 1.00 0.00 H new ATOM 0 HB3 SER A 2 10.088 -14.962 10.256 1.00 0.00 H new ATOM 0 HG SER A 2 9.952 -17.243 9.857 1.00 0.00 H new ATOM 19 N SER A 3 9.185 -15.904 14.612 1.00 0.00 N ATOM 20 CA SER A 3 8.510 -16.713 15.620 1.00 0.00 C ATOM 21 C SER A 3 7.028 -16.865 15.292 1.00 0.00 C ATOM 22 O SER A 3 6.469 -17.957 15.382 1.00 0.00 O ATOM 23 CB SER A 3 8.675 -16.083 17.005 1.00 0.00 C ATOM 24 OG SER A 3 8.019 -14.829 17.076 1.00 0.00 O ATOM 0 H SER A 3 9.855 -15.234 14.989 1.00 0.00 H new ATOM 0 HA SER A 3 8.967 -17.702 15.622 1.00 0.00 H new ATOM 0 HB2 SER A 3 8.269 -16.753 17.763 1.00 0.00 H new ATOM 0 HB3 SER A 3 9.735 -15.956 17.226 1.00 0.00 H new ATOM 0 HG SER A 3 8.138 -14.448 17.971 1.00 0.00 H new ATOM 30 N GLY A 4 6.396 -15.759 14.910 1.00 0.00 N ATOM 31 CA GLY A 4 4.985 -15.789 14.574 1.00 0.00 C ATOM 32 C GLY A 4 4.512 -14.496 13.939 1.00 0.00 C ATOM 33 O GLY A 4 4.778 -13.410 14.454 1.00 0.00 O ATOM 0 H GLY A 4 6.837 -14.843 14.827 1.00 0.00 H new ATOM 0 HA2 GLY A 4 4.795 -16.616 13.890 1.00 0.00 H new ATOM 0 HA3 GLY A 4 4.404 -15.981 15.476 1.00 0.00 H new ATOM 37 N SER A 5 3.810 -14.612 12.816 1.00 0.00 N ATOM 38 CA SER A 5 3.304 -13.443 12.107 1.00 0.00 C ATOM 39 C SER A 5 1.960 -13.745 11.451 1.00 0.00 C ATOM 40 O SER A 5 1.687 -14.881 11.063 1.00 0.00 O ATOM 41 CB SER A 5 4.310 -12.988 11.048 1.00 0.00 C ATOM 42 OG SER A 5 3.815 -11.879 10.318 1.00 0.00 O ATOM 0 H SER A 5 3.579 -15.504 12.378 1.00 0.00 H new ATOM 0 HA SER A 5 3.163 -12.642 12.832 1.00 0.00 H new ATOM 0 HB2 SER A 5 5.252 -12.721 11.527 1.00 0.00 H new ATOM 0 HB3 SER A 5 4.522 -13.811 10.366 1.00 0.00 H new ATOM 0 HG SER A 5 4.477 -11.606 9.649 1.00 0.00 H new ATOM 48 N SER A 6 1.124 -12.719 11.331 1.00 0.00 N ATOM 49 CA SER A 6 -0.194 -12.874 10.725 1.00 0.00 C ATOM 50 C SER A 6 -0.659 -11.566 10.093 1.00 0.00 C ATOM 51 O SER A 6 -0.014 -10.529 10.240 1.00 0.00 O ATOM 52 CB SER A 6 -1.209 -13.336 11.773 1.00 0.00 C ATOM 53 OG SER A 6 -1.305 -12.403 12.836 1.00 0.00 O ATOM 0 H SER A 6 1.335 -11.772 11.645 1.00 0.00 H new ATOM 0 HA SER A 6 -0.120 -13.629 9.942 1.00 0.00 H new ATOM 0 HB2 SER A 6 -2.186 -13.463 11.307 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.914 -14.310 12.165 1.00 0.00 H new ATOM 0 HG SER A 6 -1.961 -12.720 13.491 1.00 0.00 H new ATOM 59 N GLY A 7 -1.784 -11.624 9.387 1.00 0.00 N ATOM 60 CA GLY A 7 -2.317 -10.438 8.742 1.00 0.00 C ATOM 61 C GLY A 7 -3.824 -10.490 8.586 1.00 0.00 C ATOM 62 O GLY A 7 -4.352 -11.348 7.877 1.00 0.00 O ATOM 0 H GLY A 7 -2.336 -12.471 9.250 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -2.045 -9.558 9.325 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -1.857 -10.324 7.760 1.00 0.00 H new ATOM 66 N LEU A 8 -4.518 -9.573 9.249 1.00 0.00 N ATOM 67 CA LEU A 8 -5.975 -9.519 9.181 1.00 0.00 C ATOM 68 C LEU A 8 -6.434 -8.547 8.099 1.00 0.00 C ATOM 69 O LEU A 8 -5.742 -7.587 7.759 1.00 0.00 O ATOM 70 CB LEU A 8 -6.553 -9.103 10.535 1.00 0.00 C ATOM 71 CG LEU A 8 -6.141 -9.960 11.733 1.00 0.00 C ATOM 72 CD1 LEU A 8 -6.502 -9.265 13.036 1.00 0.00 C ATOM 73 CD2 LEU A 8 -6.796 -11.332 11.658 1.00 0.00 C ATOM 0 H LEU A 8 -4.097 -8.856 9.840 1.00 0.00 H new ATOM 0 HA LEU A 8 -6.340 -10.514 8.927 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -6.258 -8.072 10.732 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -7.641 -9.115 10.462 1.00 0.00 H new ATOM 0 HG LEU A 8 -5.060 -10.094 11.705 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -6.201 -9.890 13.877 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -5.985 -8.307 13.093 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -7.579 -9.099 13.074 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -6.492 -11.928 12.518 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -7.880 -11.218 11.661 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -6.486 -11.834 10.741 1.00 0.00 H new ATOM 85 N PRO A 9 -7.630 -8.798 7.547 1.00 0.00 N ATOM 86 CA PRO A 9 -8.210 -7.955 6.498 1.00 0.00 C ATOM 87 C PRO A 9 -8.630 -6.585 7.021 1.00 0.00 C ATOM 88 O PRO A 9 -8.981 -5.695 6.245 1.00 0.00 O ATOM 89 CB PRO A 9 -9.435 -8.750 6.040 1.00 0.00 C ATOM 90 CG PRO A 9 -9.802 -9.590 7.214 1.00 0.00 C ATOM 91 CD PRO A 9 -8.509 -9.924 7.905 1.00 0.00 C ATOM 0 HA PRO A 9 -7.496 -7.749 5.701 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -10.253 -8.088 5.756 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -9.205 -9.365 5.170 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -10.475 -9.053 7.883 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -10.321 -10.495 6.899 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -8.639 -10.005 8.984 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -8.104 -10.875 7.561 1.00 0.00 H new ATOM 99 N TRP A 10 -8.591 -6.423 8.338 1.00 0.00 N ATOM 100 CA TRP A 10 -8.967 -5.160 8.964 1.00 0.00 C ATOM 101 C TRP A 10 -7.777 -4.533 9.682 1.00 0.00 C ATOM 102 O TRP A 10 -6.734 -5.167 9.848 1.00 0.00 O ATOM 103 CB TRP A 10 -10.116 -5.378 9.949 1.00 0.00 C ATOM 104 CG TRP A 10 -10.187 -6.778 10.479 1.00 0.00 C ATOM 105 CD1 TRP A 10 -9.173 -7.488 11.058 1.00 0.00 C ATOM 106 CD2 TRP A 10 -11.331 -7.639 10.476 1.00 0.00 C ATOM 107 NE1 TRP A 10 -9.619 -8.737 11.415 1.00 0.00 N ATOM 108 CE2 TRP A 10 -10.939 -8.854 11.070 1.00 0.00 C ATOM 109 CE3 TRP A 10 -12.649 -7.500 10.033 1.00 0.00 C ATOM 110 CZ2 TRP A 10 -11.819 -9.922 11.229 1.00 0.00 C ATOM 111 CZ3 TRP A 10 -13.520 -8.561 10.190 1.00 0.00 C ATOM 112 CH2 TRP A 10 -13.103 -9.759 10.785 1.00 0.00 C ATOM 0 H TRP A 10 -8.303 -7.150 8.993 1.00 0.00 H new ATOM 0 HA TRP A 10 -9.295 -4.478 8.180 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -10.005 -4.686 10.784 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -11.058 -5.135 9.457 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -8.169 -7.121 11.212 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -9.058 -9.460 11.864 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -12.981 -6.579 9.576 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -11.499 -10.846 11.687 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -14.540 -8.465 9.848 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -13.808 -10.569 10.895 1.00 0.00 H new ATOM 123 N CYS A 11 -7.939 -3.284 10.107 1.00 0.00 N ATOM 124 CA CYS A 11 -6.878 -2.571 10.807 1.00 0.00 C ATOM 125 C CYS A 11 -6.260 -3.445 11.894 1.00 0.00 C ATOM 126 O CYS A 11 -6.967 -3.998 12.737 1.00 0.00 O ATOM 127 CB CYS A 11 -7.423 -1.281 11.424 1.00 0.00 C ATOM 128 SG CYS A 11 -6.142 -0.192 12.124 1.00 0.00 S ATOM 0 H CYS A 11 -8.795 -2.745 9.978 1.00 0.00 H new ATOM 0 HA CYS A 11 -6.103 -2.321 10.082 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -7.975 -0.731 10.662 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -8.134 -1.539 12.209 1.00 0.00 H new ATOM 133 N CYS A 12 -4.937 -3.566 11.868 1.00 0.00 N ATOM 134 CA CYS A 12 -4.223 -4.374 12.850 1.00 0.00 C ATOM 135 C CYS A 12 -4.315 -3.749 14.238 1.00 0.00 C ATOM 136 O CYS A 12 -3.800 -4.298 15.212 1.00 0.00 O ATOM 137 CB CYS A 12 -2.757 -4.529 12.444 1.00 0.00 C ATOM 138 SG CYS A 12 -1.826 -5.690 13.471 1.00 0.00 S ATOM 0 H CYS A 12 -4.337 -3.115 11.177 1.00 0.00 H new ATOM 0 HA CYS A 12 -4.690 -5.358 12.883 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -2.711 -4.861 11.407 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -2.274 -3.553 12.488 1.00 0.00 H new ATOM 0 HG CYS A 12 -2.161 -5.532 14.717 1.00 0.00 H new ATOM 144 N ILE A 13 -4.972 -2.597 14.320 1.00 0.00 N ATOM 145 CA ILE A 13 -5.131 -1.897 15.589 1.00 0.00 C ATOM 146 C ILE A 13 -6.519 -2.131 16.176 1.00 0.00 C ATOM 147 O ILE A 13 -6.664 -2.754 17.228 1.00 0.00 O ATOM 148 CB ILE A 13 -4.901 -0.383 15.430 1.00 0.00 C ATOM 149 CG1 ILE A 13 -3.500 -0.113 14.878 1.00 0.00 C ATOM 150 CG2 ILE A 13 -5.098 0.326 16.761 1.00 0.00 C ATOM 151 CD1 ILE A 13 -2.422 -0.112 15.939 1.00 0.00 C ATOM 0 H ILE A 13 -5.403 -2.129 13.523 1.00 0.00 H new ATOM 0 HA ILE A 13 -4.380 -2.300 16.268 1.00 0.00 H new ATOM 0 HB ILE A 13 -5.631 0.008 14.722 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -3.261 -0.869 14.130 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -3.498 0.851 14.369 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -4.932 1.395 16.632 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -6.115 0.157 17.116 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -4.389 -0.066 17.490 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -1.455 0.086 15.475 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -2.637 0.663 16.675 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -2.396 -1.084 16.432 1.00 0.00 H new ATOM 163 N CYS A 14 -7.538 -1.628 15.487 1.00 0.00 N ATOM 164 CA CYS A 14 -8.916 -1.782 15.938 1.00 0.00 C ATOM 165 C CYS A 14 -9.554 -3.024 15.323 1.00 0.00 C ATOM 166 O CYS A 14 -10.435 -3.642 15.920 1.00 0.00 O ATOM 167 CB CYS A 14 -9.735 -0.542 15.575 1.00 0.00 C ATOM 168 SG CYS A 14 -9.472 0.051 13.873 1.00 0.00 S ATOM 0 H CYS A 14 -7.435 -1.110 14.614 1.00 0.00 H new ATOM 0 HA CYS A 14 -8.906 -1.899 17.022 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -10.793 -0.766 15.711 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -9.487 0.260 16.270 1.00 0.00 H new ATOM 173 N ASN A 15 -9.102 -3.384 14.127 1.00 0.00 N ATOM 174 CA ASN A 15 -9.628 -4.553 13.430 1.00 0.00 C ATOM 175 C ASN A 15 -11.045 -4.294 12.928 1.00 0.00 C ATOM 176 O ASN A 15 -11.883 -5.195 12.914 1.00 0.00 O ATOM 177 CB ASN A 15 -9.617 -5.771 14.355 1.00 0.00 C ATOM 178 CG ASN A 15 -8.373 -5.829 15.220 1.00 0.00 C ATOM 179 OD1 ASN A 15 -8.458 -5.857 16.448 1.00 0.00 O ATOM 180 ND2 ASN A 15 -7.209 -5.848 14.582 1.00 0.00 N ATOM 0 H ASN A 15 -8.372 -2.883 13.619 1.00 0.00 H new ATOM 0 HA ASN A 15 -8.988 -4.752 12.571 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -10.500 -5.746 14.994 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -9.682 -6.679 13.756 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -6.338 -5.887 15.111 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -7.186 -5.823 13.563 1.00 0.00 H new ATOM 187 N GLU A 16 -11.305 -3.057 12.517 1.00 0.00 N ATOM 188 CA GLU A 16 -12.621 -2.680 12.014 1.00 0.00 C ATOM 189 C GLU A 16 -12.634 -2.656 10.488 1.00 0.00 C ATOM 190 O GLU A 16 -13.468 -3.302 9.854 1.00 0.00 O ATOM 191 CB GLU A 16 -13.027 -1.310 12.561 1.00 0.00 C ATOM 192 CG GLU A 16 -13.331 -1.314 14.049 1.00 0.00 C ATOM 193 CD GLU A 16 -14.152 -0.115 14.481 1.00 0.00 C ATOM 194 OE1 GLU A 16 -14.000 0.961 13.866 1.00 0.00 O ATOM 195 OE2 GLU A 16 -14.949 -0.254 15.433 1.00 0.00 O ATOM 0 H GLU A 16 -10.622 -2.299 12.522 1.00 0.00 H new ATOM 0 HA GLU A 16 -13.339 -3.426 12.354 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -12.226 -0.598 12.365 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -13.906 -0.958 12.020 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -13.868 -2.228 14.304 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -12.395 -1.328 14.607 1.00 0.00 H new ATOM 202 N ASP A 17 -11.705 -1.905 9.907 1.00 0.00 N ATOM 203 CA ASP A 17 -11.609 -1.796 8.456 1.00 0.00 C ATOM 204 C ASP A 17 -10.306 -1.115 8.047 1.00 0.00 C ATOM 205 O ASP A 17 -10.133 0.087 8.248 1.00 0.00 O ATOM 206 CB ASP A 17 -12.802 -1.016 7.901 1.00 0.00 C ATOM 207 CG ASP A 17 -14.028 -1.888 7.714 1.00 0.00 C ATOM 208 OD1 ASP A 17 -13.865 -3.068 7.337 1.00 0.00 O ATOM 209 OD2 ASP A 17 -15.150 -1.391 7.945 1.00 0.00 O ATOM 0 H ASP A 17 -11.008 -1.363 10.418 1.00 0.00 H new ATOM 0 HA ASP A 17 -11.618 -2.803 8.040 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -13.043 -0.196 8.578 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -12.528 -0.570 6.945 1.00 0.00 H new ATOM 214 N ALA A 18 -9.393 -1.892 7.474 1.00 0.00 N ATOM 215 CA ALA A 18 -8.106 -1.364 7.037 1.00 0.00 C ATOM 216 C ALA A 18 -8.187 -0.834 5.610 1.00 0.00 C ATOM 217 O ALA A 18 -8.575 -1.554 4.689 1.00 0.00 O ATOM 218 CB ALA A 18 -7.032 -2.436 7.144 1.00 0.00 C ATOM 0 H ALA A 18 -9.520 -2.889 7.301 1.00 0.00 H new ATOM 0 HA ALA A 18 -7.841 -0.533 7.691 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -6.076 -2.028 6.815 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -6.948 -2.765 8.180 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -7.301 -3.284 6.514 1.00 0.00 H new ATOM 224 N THR A 19 -7.819 0.431 5.431 1.00 0.00 N ATOM 225 CA THR A 19 -7.852 1.059 4.116 1.00 0.00 C ATOM 226 C THR A 19 -6.450 1.440 3.654 1.00 0.00 C ATOM 227 O THR A 19 -6.285 2.159 2.668 1.00 0.00 O ATOM 228 CB THR A 19 -8.740 2.317 4.116 1.00 0.00 C ATOM 229 OG1 THR A 19 -8.702 2.944 2.829 1.00 0.00 O ATOM 230 CG2 THR A 19 -8.282 3.303 5.180 1.00 0.00 C ATOM 0 H THR A 19 -7.494 1.041 6.181 1.00 0.00 H new ATOM 0 HA THR A 19 -8.273 0.327 3.427 1.00 0.00 H new ATOM 0 HB THR A 19 -9.762 2.013 4.341 1.00 0.00 H new ATOM 0 HG1 THR A 19 -7.891 2.666 2.354 1.00 0.00 H new ATOM 0 HG21 THR A 19 -8.924 4.183 5.161 1.00 0.00 H new ATOM 0 HG22 THR A 19 -8.341 2.832 6.161 1.00 0.00 H new ATOM 0 HG23 THR A 19 -7.252 3.601 4.981 1.00 0.00 H new ATOM 238 N LEU A 20 -5.443 0.955 4.372 1.00 0.00 N ATOM 239 CA LEU A 20 -4.054 1.244 4.035 1.00 0.00 C ATOM 240 C LEU A 20 -3.154 0.058 4.366 1.00 0.00 C ATOM 241 O LEU A 20 -3.426 -0.698 5.299 1.00 0.00 O ATOM 242 CB LEU A 20 -3.575 2.488 4.786 1.00 0.00 C ATOM 243 CG LEU A 20 -4.533 3.679 4.792 1.00 0.00 C ATOM 244 CD1 LEU A 20 -4.236 4.597 5.968 1.00 0.00 C ATOM 245 CD2 LEU A 20 -4.443 4.444 3.480 1.00 0.00 C ATOM 0 H LEU A 20 -5.563 0.360 5.191 1.00 0.00 H new ATOM 0 HA LEU A 20 -3.998 1.430 2.962 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -3.370 2.207 5.819 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -2.630 2.810 4.349 1.00 0.00 H new ATOM 0 HG LEU A 20 -5.550 3.302 4.900 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -4.928 5.439 5.956 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -4.354 4.044 6.900 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -3.213 4.966 5.892 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -5.132 5.288 3.503 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -3.426 4.810 3.341 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -4.707 3.783 2.654 1.00 0.00 H new ATOM 257 N ARG A 21 -2.081 -0.098 3.598 1.00 0.00 N ATOM 258 CA ARG A 21 -1.141 -1.191 3.810 1.00 0.00 C ATOM 259 C ARG A 21 0.283 -0.663 3.956 1.00 0.00 C ATOM 260 O ARG A 21 0.899 -0.231 2.981 1.00 0.00 O ATOM 261 CB ARG A 21 -1.212 -2.186 2.650 1.00 0.00 C ATOM 262 CG ARG A 21 -0.195 -3.311 2.750 1.00 0.00 C ATOM 263 CD ARG A 21 -0.564 -4.478 1.847 1.00 0.00 C ATOM 264 NE ARG A 21 0.154 -5.697 2.206 1.00 0.00 N ATOM 265 CZ ARG A 21 0.409 -6.680 1.350 1.00 0.00 C ATOM 266 NH1 ARG A 21 0.006 -6.587 0.090 1.00 0.00 N ATOM 267 NH2 ARG A 21 1.068 -7.759 1.752 1.00 0.00 N ATOM 0 H ARG A 21 -1.841 0.520 2.823 1.00 0.00 H new ATOM 0 HA ARG A 21 -1.417 -1.700 4.733 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -2.213 -2.615 2.611 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -1.058 -1.651 1.713 1.00 0.00 H new ATOM 0 HG2 ARG A 21 0.792 -2.936 2.477 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -0.131 -3.655 3.782 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -1.637 -4.658 1.908 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -0.343 -4.219 0.812 1.00 0.00 H new ATOM 0 HE ARG A 21 0.478 -5.800 3.168 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -0.501 -5.759 -0.224 1.00 0.00 H new ATOM 0 HH12 ARG A 21 0.203 -7.343 -0.566 1.00 0.00 H new ATOM 0 HH21 ARG A 21 1.380 -7.835 2.720 1.00 0.00 H new ATOM 0 HH22 ARG A 21 1.263 -8.513 1.093 1.00 0.00 H new ATOM 281 N CYS A 22 0.801 -0.701 5.179 1.00 0.00 N ATOM 282 CA CYS A 22 2.152 -0.226 5.453 1.00 0.00 C ATOM 283 C CYS A 22 3.189 -1.259 5.022 1.00 0.00 C ATOM 284 O CYS A 22 3.153 -2.409 5.459 1.00 0.00 O ATOM 285 CB CYS A 22 2.313 0.085 6.942 1.00 0.00 C ATOM 286 SG CYS A 22 3.872 0.928 7.361 1.00 0.00 S ATOM 0 H CYS A 22 0.305 -1.056 5.997 1.00 0.00 H new ATOM 0 HA CYS A 22 2.314 0.686 4.879 1.00 0.00 H new ATOM 0 HB2 CYS A 22 1.478 0.707 7.265 1.00 0.00 H new ATOM 0 HB3 CYS A 22 2.253 -0.846 7.505 1.00 0.00 H new ATOM 291 N ALA A 23 4.113 -0.839 4.164 1.00 0.00 N ATOM 292 CA ALA A 23 5.162 -1.726 3.676 1.00 0.00 C ATOM 293 C ALA A 23 6.269 -1.888 4.712 1.00 0.00 C ATOM 294 O ALA A 23 6.838 -2.968 4.863 1.00 0.00 O ATOM 295 CB ALA A 23 5.733 -1.199 2.368 1.00 0.00 C ATOM 0 H ALA A 23 4.156 0.110 3.793 1.00 0.00 H new ATOM 0 HA ALA A 23 4.721 -2.707 3.498 1.00 0.00 H new ATOM 0 HB1 ALA A 23 6.515 -1.871 2.015 1.00 0.00 H new ATOM 0 HB2 ALA A 23 4.940 -1.142 1.622 1.00 0.00 H new ATOM 0 HB3 ALA A 23 6.153 -0.206 2.528 1.00 0.00 H new ATOM 301 N GLY A 24 6.572 -0.805 5.422 1.00 0.00 N ATOM 302 CA GLY A 24 7.611 -0.849 6.434 1.00 0.00 C ATOM 303 C GLY A 24 7.227 -1.705 7.624 1.00 0.00 C ATOM 304 O GLY A 24 8.089 -2.159 8.377 1.00 0.00 O ATOM 0 H GLY A 24 6.117 0.101 5.314 1.00 0.00 H new ATOM 0 HA2 GLY A 24 8.528 -1.238 5.992 1.00 0.00 H new ATOM 0 HA3 GLY A 24 7.826 0.164 6.774 1.00 0.00 H new ATOM 308 N CYS A 25 5.928 -1.926 7.797 1.00 0.00 N ATOM 309 CA CYS A 25 5.430 -2.732 8.905 1.00 0.00 C ATOM 310 C CYS A 25 5.090 -4.145 8.440 1.00 0.00 C ATOM 311 O CYS A 25 4.180 -4.783 8.971 1.00 0.00 O ATOM 312 CB CYS A 25 4.194 -2.076 9.524 1.00 0.00 C ATOM 313 SG CYS A 25 4.571 -0.860 10.827 1.00 0.00 S ATOM 0 H CYS A 25 5.201 -1.558 7.184 1.00 0.00 H new ATOM 0 HA CYS A 25 6.216 -2.795 9.658 1.00 0.00 H new ATOM 0 HB2 CYS A 25 3.624 -1.583 8.736 1.00 0.00 H new ATOM 0 HB3 CYS A 25 3.554 -2.853 9.942 1.00 0.00 H new ATOM 318 N ASP A 26 5.828 -4.629 7.447 1.00 0.00 N ATOM 319 CA ASP A 26 5.607 -5.967 6.911 1.00 0.00 C ATOM 320 C ASP A 26 4.233 -6.071 6.258 1.00 0.00 C ATOM 321 O ASP A 26 3.552 -7.089 6.378 1.00 0.00 O ATOM 322 CB ASP A 26 5.739 -7.012 8.021 1.00 0.00 C ATOM 323 CG ASP A 26 7.177 -7.431 8.253 1.00 0.00 C ATOM 324 OD1 ASP A 26 7.905 -7.633 7.259 1.00 0.00 O ATOM 325 OD2 ASP A 26 7.576 -7.555 9.430 1.00 0.00 O ATOM 0 H ASP A 26 6.585 -4.114 6.997 1.00 0.00 H new ATOM 0 HA ASP A 26 6.365 -6.157 6.151 1.00 0.00 H new ATOM 0 HB2 ASP A 26 5.327 -6.609 8.946 1.00 0.00 H new ATOM 0 HB3 ASP A 26 5.145 -7.889 7.763 1.00 0.00 H new ATOM 330 N GLY A 27 3.829 -5.008 5.567 1.00 0.00 N ATOM 331 CA GLY A 27 2.537 -5.000 4.907 1.00 0.00 C ATOM 332 C GLY A 27 1.384 -4.974 5.890 1.00 0.00 C ATOM 333 O GLY A 27 0.309 -5.507 5.611 1.00 0.00 O ATOM 0 H GLY A 27 4.374 -4.153 5.453 1.00 0.00 H new ATOM 0 HA2 GLY A 27 2.472 -4.131 4.253 1.00 0.00 H new ATOM 0 HA3 GLY A 27 2.451 -5.883 4.274 1.00 0.00 H new ATOM 337 N ASP A 28 1.606 -4.355 7.044 1.00 0.00 N ATOM 338 CA ASP A 28 0.576 -4.263 8.073 1.00 0.00 C ATOM 339 C ASP A 28 -0.540 -3.317 7.641 1.00 0.00 C ATOM 340 O ASP A 28 -0.300 -2.141 7.363 1.00 0.00 O ATOM 341 CB ASP A 28 1.185 -3.784 9.392 1.00 0.00 C ATOM 342 CG ASP A 28 0.289 -4.071 10.581 1.00 0.00 C ATOM 343 OD1 ASP A 28 -0.768 -4.706 10.387 1.00 0.00 O ATOM 344 OD2 ASP A 28 0.645 -3.660 11.705 1.00 0.00 O ATOM 0 H ASP A 28 2.490 -3.909 7.291 1.00 0.00 H new ATOM 0 HA ASP A 28 0.151 -5.256 8.217 1.00 0.00 H new ATOM 0 HB2 ASP A 28 2.149 -4.270 9.541 1.00 0.00 H new ATOM 0 HB3 ASP A 28 1.374 -2.712 9.334 1.00 0.00 H new ATOM 349 N LEU A 29 -1.761 -3.838 7.586 1.00 0.00 N ATOM 350 CA LEU A 29 -2.915 -3.041 7.186 1.00 0.00 C ATOM 351 C LEU A 29 -3.374 -2.137 8.327 1.00 0.00 C ATOM 352 O LEU A 29 -3.511 -2.581 9.467 1.00 0.00 O ATOM 353 CB LEU A 29 -4.063 -3.953 6.749 1.00 0.00 C ATOM 354 CG LEU A 29 -3.777 -4.869 5.559 1.00 0.00 C ATOM 355 CD1 LEU A 29 -5.004 -5.700 5.218 1.00 0.00 C ATOM 356 CD2 LEU A 29 -3.330 -4.054 4.354 1.00 0.00 C ATOM 0 H LEU A 29 -1.977 -4.809 7.813 1.00 0.00 H new ATOM 0 HA LEU A 29 -2.619 -2.413 6.346 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -4.351 -4.573 7.598 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -4.923 -3.329 6.503 1.00 0.00 H new ATOM 0 HG LEU A 29 -2.969 -5.548 5.833 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -4.781 -6.346 4.369 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -5.279 -6.312 6.077 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -5.832 -5.039 4.964 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -3.131 -4.722 3.516 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -4.116 -3.351 4.078 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -2.422 -3.504 4.603 1.00 0.00 H new ATOM 368 N TYR A 30 -3.612 -0.869 8.010 1.00 0.00 N ATOM 369 CA TYR A 30 -4.055 0.097 9.008 1.00 0.00 C ATOM 370 C TYR A 30 -5.293 0.848 8.527 1.00 0.00 C ATOM 371 O TYR A 30 -5.752 0.655 7.401 1.00 0.00 O ATOM 372 CB TYR A 30 -2.933 1.088 9.323 1.00 0.00 C ATOM 373 CG TYR A 30 -1.901 0.548 10.286 1.00 0.00 C ATOM 374 CD1 TYR A 30 -2.100 0.619 11.660 1.00 0.00 C ATOM 375 CD2 TYR A 30 -0.726 -0.032 9.824 1.00 0.00 C ATOM 376 CE1 TYR A 30 -1.159 0.127 12.544 1.00 0.00 C ATOM 377 CE2 TYR A 30 0.220 -0.527 10.700 1.00 0.00 C ATOM 378 CZ TYR A 30 -0.001 -0.445 12.059 1.00 0.00 C ATOM 379 OH TYR A 30 0.939 -0.936 12.936 1.00 0.00 O ATOM 0 H TYR A 30 -3.506 -0.487 7.070 1.00 0.00 H new ATOM 0 HA TYR A 30 -4.313 -0.449 9.916 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -2.438 1.371 8.394 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -3.368 1.996 9.741 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -3.005 1.066 12.043 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -0.549 -0.097 8.761 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -1.329 0.190 13.609 1.00 0.00 H new ATOM 0 HE2 TYR A 30 1.127 -0.976 10.323 1.00 0.00 H new ATOM 0 HH TYR A 30 1.074 -1.892 12.769 1.00 0.00 H new ATOM 389 N CYS A 31 -5.828 1.707 9.389 1.00 0.00 N ATOM 390 CA CYS A 31 -7.012 2.489 9.054 1.00 0.00 C ATOM 391 C CYS A 31 -6.650 3.954 8.828 1.00 0.00 C ATOM 392 O CYS A 31 -5.474 4.314 8.789 1.00 0.00 O ATOM 393 CB CYS A 31 -8.055 2.376 10.168 1.00 0.00 C ATOM 394 SG CYS A 31 -7.429 2.822 11.820 1.00 0.00 S ATOM 0 H CYS A 31 -5.460 1.879 10.325 1.00 0.00 H new ATOM 0 HA CYS A 31 -7.431 2.090 8.130 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -8.901 3.019 9.926 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -8.430 1.353 10.197 1.00 0.00 H new ATOM 399 N ALA A 32 -7.670 4.793 8.679 1.00 0.00 N ATOM 400 CA ALA A 32 -7.460 6.219 8.459 1.00 0.00 C ATOM 401 C ALA A 32 -7.297 6.960 9.781 1.00 0.00 C ATOM 402 O ALA A 32 -6.973 8.148 9.802 1.00 0.00 O ATOM 403 CB ALA A 32 -8.615 6.805 7.661 1.00 0.00 C ATOM 0 H ALA A 32 -8.650 4.510 8.707 1.00 0.00 H new ATOM 0 HA ALA A 32 -6.540 6.342 7.888 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -8.445 7.870 7.504 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -8.683 6.302 6.696 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -9.546 6.663 8.210 1.00 0.00 H new ATOM 409 N ARG A 33 -7.524 6.253 10.883 1.00 0.00 N ATOM 410 CA ARG A 33 -7.404 6.845 12.209 1.00 0.00 C ATOM 411 C ARG A 33 -6.106 6.410 12.884 1.00 0.00 C ATOM 412 O ARG A 33 -5.135 7.165 12.931 1.00 0.00 O ATOM 413 CB ARG A 33 -8.600 6.450 13.078 1.00 0.00 C ATOM 414 CG ARG A 33 -8.614 7.127 14.439 1.00 0.00 C ATOM 415 CD ARG A 33 -7.937 6.269 15.495 1.00 0.00 C ATOM 416 NE ARG A 33 -8.026 6.866 16.825 1.00 0.00 N ATOM 417 CZ ARG A 33 -9.079 6.730 17.623 1.00 0.00 C ATOM 418 NH1 ARG A 33 -10.127 6.021 17.227 1.00 0.00 N ATOM 419 NH2 ARG A 33 -9.085 7.303 18.819 1.00 0.00 N ATOM 0 H ARG A 33 -7.792 5.269 10.883 1.00 0.00 H new ATOM 0 HA ARG A 33 -7.389 7.929 12.095 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -9.520 6.698 12.549 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -8.595 5.369 13.219 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -8.108 8.090 14.373 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -9.643 7.327 14.736 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -8.398 5.281 15.509 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -6.889 6.128 15.230 1.00 0.00 H new ATOM 0 HE ARG A 33 -7.236 7.418 17.159 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -10.126 5.579 16.308 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -10.935 5.918 17.841 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -8.280 7.849 19.127 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -9.894 7.198 19.431 1.00 0.00 H new ATOM 433 N CYS A 34 -6.098 5.188 13.406 1.00 0.00 N ATOM 434 CA CYS A 34 -4.921 4.652 14.079 1.00 0.00 C ATOM 435 C CYS A 34 -3.646 5.031 13.331 1.00 0.00 C ATOM 436 O CYS A 34 -2.617 5.318 13.942 1.00 0.00 O ATOM 437 CB CYS A 34 -5.024 3.130 14.195 1.00 0.00 C ATOM 438 SG CYS A 34 -6.533 2.548 15.033 1.00 0.00 S ATOM 0 H CYS A 34 -6.894 4.550 13.376 1.00 0.00 H new ATOM 0 HA CYS A 34 -4.876 5.084 15.079 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -4.986 2.697 13.195 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -4.154 2.758 14.736 1.00 0.00 H new ATOM 443 N PHE A 35 -3.723 5.029 12.004 1.00 0.00 N ATOM 444 CA PHE A 35 -2.576 5.372 11.172 1.00 0.00 C ATOM 445 C PHE A 35 -2.202 6.842 11.339 1.00 0.00 C ATOM 446 O PHE A 35 -1.114 7.166 11.814 1.00 0.00 O ATOM 447 CB PHE A 35 -2.879 5.076 9.701 1.00 0.00 C ATOM 448 CG PHE A 35 -1.698 5.272 8.794 1.00 0.00 C ATOM 449 CD1 PHE A 35 -0.620 4.403 8.841 1.00 0.00 C ATOM 450 CD2 PHE A 35 -1.667 6.325 7.894 1.00 0.00 C ATOM 451 CE1 PHE A 35 0.468 4.582 8.008 1.00 0.00 C ATOM 452 CE2 PHE A 35 -0.581 6.508 7.059 1.00 0.00 C ATOM 453 CZ PHE A 35 0.487 5.635 7.115 1.00 0.00 C ATOM 0 H PHE A 35 -4.567 4.794 11.482 1.00 0.00 H new ATOM 0 HA PHE A 35 -1.732 4.762 11.493 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -3.230 4.048 9.610 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -3.693 5.721 9.369 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -0.630 3.577 9.536 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -2.500 7.010 7.844 1.00 0.00 H new ATOM 0 HE1 PHE A 35 1.303 3.899 8.055 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -0.568 7.334 6.363 1.00 0.00 H new ATOM 0 HZ PHE A 35 1.336 5.775 6.462 1.00 0.00 H new ATOM 463 N ARG A 36 -3.112 7.726 10.945 1.00 0.00 N ATOM 464 CA ARG A 36 -2.879 9.161 11.049 1.00 0.00 C ATOM 465 C ARG A 36 -2.621 9.566 12.498 1.00 0.00 C ATOM 466 O ARG A 36 -2.201 10.690 12.772 1.00 0.00 O ATOM 467 CB ARG A 36 -4.077 9.936 10.497 1.00 0.00 C ATOM 468 CG ARG A 36 -5.307 9.871 11.388 1.00 0.00 C ATOM 469 CD ARG A 36 -6.463 10.663 10.799 1.00 0.00 C ATOM 470 NE ARG A 36 -6.282 12.103 10.965 1.00 0.00 N ATOM 471 CZ ARG A 36 -6.850 12.808 11.937 1.00 0.00 C ATOM 472 NH1 ARG A 36 -7.632 12.209 12.825 1.00 0.00 N ATOM 473 NH2 ARG A 36 -6.637 14.114 12.023 1.00 0.00 N ATOM 0 H ARG A 36 -4.018 7.474 10.551 1.00 0.00 H new ATOM 0 HA ARG A 36 -1.995 9.404 10.459 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -3.792 10.979 10.360 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -4.331 9.543 9.512 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -5.607 8.832 11.521 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -5.063 10.261 12.376 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -6.559 10.430 9.739 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -7.393 10.357 11.278 1.00 0.00 H new ATOM 0 HE ARG A 36 -5.687 12.594 10.298 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -7.798 11.205 12.763 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -8.067 12.753 13.570 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -6.036 14.579 11.342 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -7.074 14.654 12.770 1.00 0.00 H new ATOM 487 N GLU A 37 -2.875 8.643 13.419 1.00 0.00 N ATOM 488 CA GLU A 37 -2.672 8.905 14.839 1.00 0.00 C ATOM 489 C GLU A 37 -1.214 8.681 15.230 1.00 0.00 C ATOM 490 O GLU A 37 -0.594 9.530 15.870 1.00 0.00 O ATOM 491 CB GLU A 37 -3.580 8.007 15.682 1.00 0.00 C ATOM 492 CG GLU A 37 -5.026 8.474 15.726 1.00 0.00 C ATOM 493 CD GLU A 37 -5.292 9.442 16.862 1.00 0.00 C ATOM 494 OE1 GLU A 37 -4.341 10.132 17.288 1.00 0.00 O ATOM 495 OE2 GLU A 37 -6.449 9.510 17.326 1.00 0.00 O ATOM 0 H GLU A 37 -3.222 7.707 13.208 1.00 0.00 H new ATOM 0 HA GLU A 37 -2.926 9.948 15.029 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -3.546 6.993 15.283 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -3.190 7.962 16.699 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -5.278 8.952 14.780 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -5.680 7.609 15.830 1.00 0.00 H new ATOM 502 N GLY A 38 -0.672 7.531 14.841 1.00 0.00 N ATOM 503 CA GLY A 38 0.708 7.215 15.160 1.00 0.00 C ATOM 504 C GLY A 38 1.619 7.315 13.953 1.00 0.00 C ATOM 505 O GLY A 38 2.754 7.782 14.059 1.00 0.00 O ATOM 0 H GLY A 38 -1.164 6.812 14.310 1.00 0.00 H new ATOM 0 HA2 GLY A 38 1.063 7.893 15.936 1.00 0.00 H new ATOM 0 HA3 GLY A 38 0.761 6.206 15.569 1.00 0.00 H new ATOM 509 N HIS A 39 1.124 6.873 12.801 1.00 0.00 N ATOM 510 CA HIS A 39 1.902 6.913 11.568 1.00 0.00 C ATOM 511 C HIS A 39 1.910 8.319 10.976 1.00 0.00 C ATOM 512 O HIS A 39 1.798 8.493 9.763 1.00 0.00 O ATOM 513 CB HIS A 39 1.337 5.922 10.551 1.00 0.00 C ATOM 514 CG HIS A 39 1.781 4.510 10.779 1.00 0.00 C ATOM 515 ND1 HIS A 39 1.046 3.598 11.507 1.00 0.00 N ATOM 516 CD2 HIS A 39 2.892 3.854 10.369 1.00 0.00 C ATOM 517 CE1 HIS A 39 1.687 2.443 11.536 1.00 0.00 C ATOM 518 NE2 HIS A 39 2.810 2.572 10.853 1.00 0.00 N ATOM 0 H HIS A 39 0.187 6.483 12.696 1.00 0.00 H new ATOM 0 HA HIS A 39 2.928 6.632 11.806 1.00 0.00 H new ATOM 0 HB2 HIS A 39 0.248 5.961 10.584 1.00 0.00 H new ATOM 0 HB3 HIS A 39 1.637 6.231 9.550 1.00 0.00 H new ATOM 0 HD1 HIS A 39 0.148 3.786 11.953 1.00 0.00 H new ATOM 0 HD2 HIS A 39 3.694 4.263 9.772 1.00 0.00 H new ATOM 0 HE1 HIS A 39 1.350 1.546 12.034 1.00 0.00 H new ATOM 526 N ASP A 40 2.042 9.319 11.841 1.00 0.00 N ATOM 527 CA ASP A 40 2.064 10.710 11.404 1.00 0.00 C ATOM 528 C ASP A 40 3.206 11.471 12.071 1.00 0.00 C ATOM 529 O ASP A 40 3.352 12.678 11.885 1.00 0.00 O ATOM 530 CB ASP A 40 0.730 11.388 11.720 1.00 0.00 C ATOM 531 CG ASP A 40 0.530 12.668 10.933 1.00 0.00 C ATOM 532 OD1 ASP A 40 1.231 13.660 11.224 1.00 0.00 O ATOM 533 OD2 ASP A 40 -0.327 12.678 10.025 1.00 0.00 O ATOM 0 H ASP A 40 2.135 9.192 12.849 1.00 0.00 H new ATOM 0 HA ASP A 40 2.223 10.724 10.326 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -0.085 10.699 11.500 1.00 0.00 H new ATOM 0 HB3 ASP A 40 0.682 11.609 12.786 1.00 0.00 H new ATOM 538 N ASN A 41 4.012 10.756 12.849 1.00 0.00 N ATOM 539 CA ASN A 41 5.140 11.364 13.546 1.00 0.00 C ATOM 540 C ASN A 41 6.403 10.527 13.369 1.00 0.00 C ATOM 541 O ASN A 41 7.483 11.060 13.110 1.00 0.00 O ATOM 542 CB ASN A 41 4.823 11.521 15.034 1.00 0.00 C ATOM 543 CG ASN A 41 5.113 10.259 15.823 1.00 0.00 C ATOM 544 OD1 ASN A 41 5.887 10.275 16.780 1.00 0.00 O ATOM 545 ND2 ASN A 41 4.490 9.155 15.424 1.00 0.00 N ATOM 0 H ASN A 41 3.905 9.755 13.013 1.00 0.00 H new ATOM 0 HA ASN A 41 5.314 12.349 13.113 1.00 0.00 H new ATOM 0 HB2 ASN A 41 5.409 12.344 15.443 1.00 0.00 H new ATOM 0 HB3 ASN A 41 3.773 11.787 15.153 1.00 0.00 H new ATOM 0 HD21 ASN A 41 4.645 8.275 15.917 1.00 0.00 H new ATOM 0 HD22 ASN A 41 3.856 9.187 14.625 1.00 0.00 H new ATOM 552 N PHE A 42 6.261 9.213 13.509 1.00 0.00 N ATOM 553 CA PHE A 42 7.390 8.302 13.366 1.00 0.00 C ATOM 554 C PHE A 42 8.124 8.549 12.051 1.00 0.00 C ATOM 555 O PHE A 42 7.815 9.492 11.323 1.00 0.00 O ATOM 556 CB PHE A 42 6.913 6.850 13.431 1.00 0.00 C ATOM 557 CG PHE A 42 7.955 5.899 13.947 1.00 0.00 C ATOM 558 CD1 PHE A 42 8.467 6.039 15.227 1.00 0.00 C ATOM 559 CD2 PHE A 42 8.422 4.865 13.151 1.00 0.00 C ATOM 560 CE1 PHE A 42 9.427 5.166 15.703 1.00 0.00 C ATOM 561 CE2 PHE A 42 9.382 3.989 13.622 1.00 0.00 C ATOM 562 CZ PHE A 42 9.884 4.138 14.900 1.00 0.00 C ATOM 0 H PHE A 42 5.375 8.755 13.721 1.00 0.00 H new ATOM 0 HA PHE A 42 8.081 8.487 14.189 1.00 0.00 H new ATOM 0 HB2 PHE A 42 6.032 6.794 14.071 1.00 0.00 H new ATOM 0 HB3 PHE A 42 6.604 6.533 12.435 1.00 0.00 H new ATOM 0 HD1 PHE A 42 8.112 6.839 15.860 1.00 0.00 H new ATOM 0 HD2 PHE A 42 8.032 4.742 12.152 1.00 0.00 H new ATOM 0 HE1 PHE A 42 9.820 5.287 16.702 1.00 0.00 H new ATOM 0 HE2 PHE A 42 9.739 3.189 12.991 1.00 0.00 H new ATOM 0 HZ PHE A 42 10.632 3.453 15.271 1.00 0.00 H new ATOM 572 N ASP A 43 9.098 7.695 11.755 1.00 0.00 N ATOM 573 CA ASP A 43 9.877 7.819 10.528 1.00 0.00 C ATOM 574 C ASP A 43 9.087 7.306 9.329 1.00 0.00 C ATOM 575 O ASP A 43 9.624 6.602 8.472 1.00 0.00 O ATOM 576 CB ASP A 43 11.193 7.050 10.654 1.00 0.00 C ATOM 577 CG ASP A 43 12.186 7.748 11.563 1.00 0.00 C ATOM 578 OD1 ASP A 43 11.745 8.463 12.487 1.00 0.00 O ATOM 579 OD2 ASP A 43 13.405 7.579 11.349 1.00 0.00 O ATOM 0 H ASP A 43 9.367 6.910 12.348 1.00 0.00 H new ATOM 0 HA ASP A 43 10.096 8.875 10.371 1.00 0.00 H new ATOM 0 HB2 ASP A 43 10.991 6.051 11.040 1.00 0.00 H new ATOM 0 HB3 ASP A 43 11.634 6.926 9.665 1.00 0.00 H new ATOM 584 N LEU A 44 7.808 7.661 9.273 1.00 0.00 N ATOM 585 CA LEU A 44 6.942 7.235 8.179 1.00 0.00 C ATOM 586 C LEU A 44 7.550 7.603 6.829 1.00 0.00 C ATOM 587 O LEU A 44 7.170 7.055 5.794 1.00 0.00 O ATOM 588 CB LEU A 44 5.559 7.874 8.319 1.00 0.00 C ATOM 589 CG LEU A 44 4.793 7.541 9.600 1.00 0.00 C ATOM 590 CD1 LEU A 44 5.152 6.147 10.090 1.00 0.00 C ATOM 591 CD2 LEU A 44 5.079 8.577 10.677 1.00 0.00 C ATOM 0 H LEU A 44 7.347 8.243 9.973 1.00 0.00 H new ATOM 0 HA LEU A 44 6.841 6.151 8.229 1.00 0.00 H new ATOM 0 HB2 LEU A 44 5.673 8.956 8.258 1.00 0.00 H new ATOM 0 HB3 LEU A 44 4.952 7.569 7.467 1.00 0.00 H new ATOM 0 HG LEU A 44 3.726 7.562 9.378 1.00 0.00 H new ATOM 0 HD11 LEU A 44 4.597 5.928 11.002 1.00 0.00 H new ATOM 0 HD12 LEU A 44 4.895 5.415 9.324 1.00 0.00 H new ATOM 0 HD13 LEU A 44 6.221 6.098 10.295 1.00 0.00 H new ATOM 0 HD21 LEU A 44 4.526 8.324 11.581 1.00 0.00 H new ATOM 0 HD22 LEU A 44 6.147 8.589 10.896 1.00 0.00 H new ATOM 0 HD23 LEU A 44 4.770 9.562 10.326 1.00 0.00 H new ATOM 603 N LYS A 45 8.499 8.533 6.847 1.00 0.00 N ATOM 604 CA LYS A 45 9.163 8.973 5.626 1.00 0.00 C ATOM 605 C LYS A 45 9.512 7.783 4.738 1.00 0.00 C ATOM 606 O LYS A 45 9.684 7.929 3.528 1.00 0.00 O ATOM 607 CB LYS A 45 10.431 9.759 5.966 1.00 0.00 C ATOM 608 CG LYS A 45 11.393 9.002 6.865 1.00 0.00 C ATOM 609 CD LYS A 45 12.833 9.423 6.621 1.00 0.00 C ATOM 610 CE LYS A 45 13.179 10.692 7.384 1.00 0.00 C ATOM 611 NZ LYS A 45 14.533 11.200 7.029 1.00 0.00 N ATOM 0 H LYS A 45 8.826 8.997 7.695 1.00 0.00 H new ATOM 0 HA LYS A 45 8.476 9.621 5.081 1.00 0.00 H new ATOM 0 HB2 LYS A 45 10.943 10.024 5.041 1.00 0.00 H new ATOM 0 HB3 LYS A 45 10.150 10.693 6.453 1.00 0.00 H new ATOM 0 HG2 LYS A 45 11.133 9.179 7.909 1.00 0.00 H new ATOM 0 HG3 LYS A 45 11.291 7.931 6.689 1.00 0.00 H new ATOM 0 HD2 LYS A 45 13.504 8.620 6.925 1.00 0.00 H new ATOM 0 HD3 LYS A 45 12.991 9.584 5.555 1.00 0.00 H new ATOM 0 HE2 LYS A 45 12.435 11.459 7.169 1.00 0.00 H new ATOM 0 HE3 LYS A 45 13.134 10.496 8.455 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 14.732 12.066 7.570 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 15.246 10.478 7.257 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 14.569 11.412 6.011 1.00 0.00 H new ATOM 625 N GLU A 46 9.613 6.605 5.347 1.00 0.00 N ATOM 626 CA GLU A 46 9.941 5.391 4.610 1.00 0.00 C ATOM 627 C GLU A 46 8.730 4.466 4.518 1.00 0.00 C ATOM 628 O GLU A 46 8.514 3.807 3.500 1.00 0.00 O ATOM 629 CB GLU A 46 11.105 4.659 5.281 1.00 0.00 C ATOM 630 CG GLU A 46 12.411 5.436 5.252 1.00 0.00 C ATOM 631 CD GLU A 46 13.137 5.307 3.927 1.00 0.00 C ATOM 632 OE1 GLU A 46 12.472 5.003 2.914 1.00 0.00 O ATOM 633 OE2 GLU A 46 14.369 5.509 3.902 1.00 0.00 O ATOM 0 H GLU A 46 9.472 6.466 6.348 1.00 0.00 H new ATOM 0 HA GLU A 46 10.235 5.678 3.600 1.00 0.00 H new ATOM 0 HB2 GLU A 46 10.841 4.447 6.317 1.00 0.00 H new ATOM 0 HB3 GLU A 46 11.252 3.699 4.787 1.00 0.00 H new ATOM 0 HG2 GLU A 46 12.208 6.488 5.450 1.00 0.00 H new ATOM 0 HG3 GLU A 46 13.059 5.080 6.053 1.00 0.00 H new ATOM 640 N HIS A 47 7.944 4.423 5.588 1.00 0.00 N ATOM 641 CA HIS A 47 6.754 3.580 5.629 1.00 0.00 C ATOM 642 C HIS A 47 5.803 3.926 4.488 1.00 0.00 C ATOM 643 O HIS A 47 4.851 4.685 4.670 1.00 0.00 O ATOM 644 CB HIS A 47 6.038 3.737 6.971 1.00 0.00 C ATOM 645 CG HIS A 47 6.809 3.184 8.130 1.00 0.00 C ATOM 646 ND1 HIS A 47 6.312 2.209 8.968 1.00 0.00 N ATOM 647 CD2 HIS A 47 8.049 3.475 8.587 1.00 0.00 C ATOM 648 CE1 HIS A 47 7.212 1.924 9.892 1.00 0.00 C ATOM 649 NE2 HIS A 47 8.276 2.678 9.683 1.00 0.00 N ATOM 0 H HIS A 47 8.109 4.962 6.438 1.00 0.00 H new ATOM 0 HA HIS A 47 7.070 2.543 5.513 1.00 0.00 H new ATOM 0 HB2 HIS A 47 5.842 4.795 7.147 1.00 0.00 H new ATOM 0 HB3 HIS A 47 5.070 3.238 6.918 1.00 0.00 H new ATOM 0 HD2 HIS A 47 8.733 4.199 8.168 1.00 0.00 H new ATOM 0 HE1 HIS A 47 7.097 1.198 10.683 1.00 0.00 H new ATOM 0 HE2 HIS A 47 9.128 2.670 10.244 1.00 0.00 H new ATOM 657 N GLN A 48 6.068 3.366 3.312 1.00 0.00 N ATOM 658 CA GLN A 48 5.236 3.618 2.142 1.00 0.00 C ATOM 659 C GLN A 48 3.957 2.789 2.195 1.00 0.00 C ATOM 660 O GLN A 48 3.988 1.568 2.039 1.00 0.00 O ATOM 661 CB GLN A 48 6.011 3.300 0.861 1.00 0.00 C ATOM 662 CG GLN A 48 7.015 4.374 0.476 1.00 0.00 C ATOM 663 CD GLN A 48 6.493 5.776 0.720 1.00 0.00 C ATOM 664 OE1 GLN A 48 5.535 6.214 0.083 1.00 0.00 O ATOM 665 NE2 GLN A 48 7.123 6.489 1.647 1.00 0.00 N ATOM 0 H GLN A 48 6.852 2.735 3.145 1.00 0.00 H new ATOM 0 HA GLN A 48 4.964 4.673 2.141 1.00 0.00 H new ATOM 0 HB2 GLN A 48 6.535 2.353 0.989 1.00 0.00 H new ATOM 0 HB3 GLN A 48 5.304 3.165 0.042 1.00 0.00 H new ATOM 0 HG2 GLN A 48 7.933 4.228 1.045 1.00 0.00 H new ATOM 0 HG3 GLN A 48 7.272 4.265 -0.578 1.00 0.00 H new ATOM 0 HE21 GLN A 48 7.913 6.086 2.151 1.00 0.00 H new ATOM 0 HE22 GLN A 48 6.817 7.440 1.855 1.00 0.00 H new ATOM 674 N THR A 49 2.831 3.461 2.417 1.00 0.00 N ATOM 675 CA THR A 49 1.541 2.787 2.492 1.00 0.00 C ATOM 676 C THR A 49 0.880 2.710 1.121 1.00 0.00 C ATOM 677 O THR A 49 1.437 3.173 0.126 1.00 0.00 O ATOM 678 CB THR A 49 0.589 3.504 3.468 1.00 0.00 C ATOM 679 OG1 THR A 49 0.759 4.923 3.365 1.00 0.00 O ATOM 680 CG2 THR A 49 0.847 3.060 4.900 1.00 0.00 C ATOM 0 H THR A 49 2.787 4.472 2.548 1.00 0.00 H new ATOM 0 HA THR A 49 1.733 1.778 2.857 1.00 0.00 H new ATOM 0 HB THR A 49 -0.435 3.241 3.202 1.00 0.00 H new ATOM 0 HG1 THR A 49 0.149 5.372 3.987 1.00 0.00 H new ATOM 0 HG21 THR A 49 0.163 3.580 5.571 1.00 0.00 H new ATOM 0 HG22 THR A 49 0.688 1.985 4.982 1.00 0.00 H new ATOM 0 HG23 THR A 49 1.875 3.297 5.175 1.00 0.00 H new ATOM 688 N SER A 50 -0.310 2.121 1.075 1.00 0.00 N ATOM 689 CA SER A 50 -1.046 1.980 -0.176 1.00 0.00 C ATOM 690 C SER A 50 -2.514 1.660 0.090 1.00 0.00 C ATOM 691 O SER A 50 -2.875 1.090 1.120 1.00 0.00 O ATOM 692 CB SER A 50 -0.421 0.881 -1.038 1.00 0.00 C ATOM 693 OG SER A 50 -0.415 -0.361 -0.356 1.00 0.00 O ATOM 0 H SER A 50 -0.786 1.733 1.890 1.00 0.00 H new ATOM 0 HA SER A 50 -0.990 2.928 -0.711 1.00 0.00 H new ATOM 0 HB2 SER A 50 -0.978 0.785 -1.970 1.00 0.00 H new ATOM 0 HB3 SER A 50 0.599 1.159 -1.303 1.00 0.00 H new ATOM 0 HG SER A 50 -0.012 -1.047 -0.929 1.00 0.00 H new ATOM 699 N PRO A 51 -3.382 2.036 -0.861 1.00 0.00 N ATOM 700 CA PRO A 51 -4.825 1.800 -0.753 1.00 0.00 C ATOM 701 C PRO A 51 -5.181 0.322 -0.875 1.00 0.00 C ATOM 702 O PRO A 51 -5.510 -0.160 -1.959 1.00 0.00 O ATOM 703 CB PRO A 51 -5.402 2.588 -1.932 1.00 0.00 C ATOM 704 CG PRO A 51 -4.290 2.660 -2.921 1.00 0.00 C ATOM 705 CD PRO A 51 -3.022 2.720 -2.114 1.00 0.00 C ATOM 0 HA PRO A 51 -5.217 2.108 0.216 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -6.274 2.088 -2.353 1.00 0.00 H new ATOM 0 HB3 PRO A 51 -5.723 3.583 -1.624 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -4.294 1.790 -3.577 1.00 0.00 H new ATOM 0 HG3 PRO A 51 -4.390 3.539 -3.557 1.00 0.00 H new ATOM 0 HD2 PRO A 51 -2.198 2.219 -2.623 1.00 0.00 H new ATOM 0 HD3 PRO A 51 -2.708 3.748 -1.935 1.00 0.00 H new ATOM 713 N TYR A 52 -5.114 -0.392 0.243 1.00 0.00 N ATOM 714 CA TYR A 52 -5.428 -1.815 0.261 1.00 0.00 C ATOM 715 C TYR A 52 -6.929 -2.041 0.408 1.00 0.00 C ATOM 716 O TYR A 52 -7.366 -3.016 1.020 1.00 0.00 O ATOM 717 CB TYR A 52 -4.683 -2.509 1.403 1.00 0.00 C ATOM 718 CG TYR A 52 -5.067 -3.960 1.584 1.00 0.00 C ATOM 719 CD1 TYR A 52 -4.550 -4.945 0.752 1.00 0.00 C ATOM 720 CD2 TYR A 52 -5.947 -4.346 2.588 1.00 0.00 C ATOM 721 CE1 TYR A 52 -4.900 -6.272 0.913 1.00 0.00 C ATOM 722 CE2 TYR A 52 -6.301 -5.670 2.757 1.00 0.00 C ATOM 723 CZ TYR A 52 -5.775 -6.629 1.917 1.00 0.00 C ATOM 724 OH TYR A 52 -6.125 -7.950 2.082 1.00 0.00 O ATOM 0 H TYR A 52 -4.845 -0.008 1.149 1.00 0.00 H new ATOM 0 HA TYR A 52 -5.106 -2.243 -0.688 1.00 0.00 H new ATOM 0 HB2 TYR A 52 -3.611 -2.446 1.217 1.00 0.00 H new ATOM 0 HB3 TYR A 52 -4.877 -1.972 2.331 1.00 0.00 H new ATOM 0 HD1 TYR A 52 -3.863 -4.669 -0.034 1.00 0.00 H new ATOM 0 HD2 TYR A 52 -6.361 -3.598 3.247 1.00 0.00 H new ATOM 0 HE1 TYR A 52 -4.491 -7.025 0.256 1.00 0.00 H new ATOM 0 HE2 TYR A 52 -6.986 -5.953 3.543 1.00 0.00 H new ATOM 0 HH TYR A 52 -6.748 -8.032 2.834 1.00 0.00 H new ATOM 734 N HIS A 53 -7.716 -1.131 -0.160 1.00 0.00 N ATOM 735 CA HIS A 53 -9.170 -1.230 -0.094 1.00 0.00 C ATOM 736 C HIS A 53 -9.614 -2.689 -0.069 1.00 0.00 C ATOM 737 O HIS A 53 -9.759 -3.337 -1.106 1.00 0.00 O ATOM 738 CB HIS A 53 -9.805 -0.511 -1.285 1.00 0.00 C ATOM 739 CG HIS A 53 -9.533 -1.175 -2.600 1.00 0.00 C ATOM 740 ND1 HIS A 53 -10.527 -1.696 -3.400 1.00 0.00 N ATOM 741 CD2 HIS A 53 -8.369 -1.399 -3.254 1.00 0.00 C ATOM 742 CE1 HIS A 53 -9.987 -2.213 -4.489 1.00 0.00 C ATOM 743 NE2 HIS A 53 -8.678 -2.046 -4.425 1.00 0.00 N ATOM 0 H HIS A 53 -7.371 -0.318 -0.670 1.00 0.00 H new ATOM 0 HA HIS A 53 -9.501 -0.752 0.828 1.00 0.00 H new ATOM 0 HB2 HIS A 53 -10.883 -0.454 -1.132 1.00 0.00 H new ATOM 0 HB3 HIS A 53 -9.434 0.513 -1.321 1.00 0.00 H new ATOM 0 HD2 HIS A 53 -7.381 -1.121 -2.917 1.00 0.00 H new ATOM 0 HE1 HIS A 53 -10.524 -2.691 -5.295 1.00 0.00 H new ATOM 0 HE2 HIS A 53 -8.006 -2.348 -5.131 1.00 0.00 H new ATOM 751 N PRO A 54 -9.837 -3.220 1.143 1.00 0.00 N ATOM 752 CA PRO A 54 -10.268 -4.608 1.332 1.00 0.00 C ATOM 753 C PRO A 54 -11.699 -4.840 0.860 1.00 0.00 C ATOM 754 O PRO A 54 -12.579 -4.008 1.082 1.00 0.00 O ATOM 755 CB PRO A 54 -10.165 -4.809 2.846 1.00 0.00 C ATOM 756 CG PRO A 54 -10.309 -3.441 3.419 1.00 0.00 C ATOM 757 CD PRO A 54 -9.685 -2.506 2.421 1.00 0.00 C ATOM 0 HA PRO A 54 -9.662 -5.305 0.754 1.00 0.00 H new ATOM 0 HB2 PRO A 54 -10.946 -5.476 3.211 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -9.210 -5.256 3.122 1.00 0.00 H new ATOM 0 HG2 PRO A 54 -11.358 -3.195 3.582 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -9.811 -3.369 4.386 1.00 0.00 H new ATOM 0 HD2 PRO A 54 -10.191 -1.540 2.404 1.00 0.00 H new ATOM 0 HD3 PRO A 54 -8.637 -2.313 2.651 1.00 0.00 H new ATOM 765 N ARG A 55 -11.926 -5.976 0.207 1.00 0.00 N ATOM 766 CA ARG A 55 -13.251 -6.316 -0.297 1.00 0.00 C ATOM 767 C ARG A 55 -14.100 -6.958 0.796 1.00 0.00 C ATOM 768 O ARG A 55 -15.001 -7.747 0.513 1.00 0.00 O ATOM 769 CB ARG A 55 -13.137 -7.264 -1.492 1.00 0.00 C ATOM 770 CG ARG A 55 -14.421 -7.387 -2.296 1.00 0.00 C ATOM 771 CD ARG A 55 -14.509 -8.730 -3.003 1.00 0.00 C ATOM 772 NE ARG A 55 -13.561 -8.830 -4.109 1.00 0.00 N ATOM 773 CZ ARG A 55 -12.967 -9.962 -4.468 1.00 0.00 C ATOM 774 NH1 ARG A 55 -13.222 -11.085 -3.812 1.00 0.00 N ATOM 775 NH2 ARG A 55 -12.115 -9.972 -5.486 1.00 0.00 N ATOM 0 H ARG A 55 -11.209 -6.676 0.015 1.00 0.00 H new ATOM 0 HA ARG A 55 -13.738 -5.395 -0.617 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -12.340 -6.914 -2.148 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -12.846 -8.252 -1.135 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -15.279 -7.266 -1.634 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -14.470 -6.584 -3.031 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -14.317 -9.529 -2.287 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -15.522 -8.876 -3.379 1.00 0.00 H new ATOM 0 HE ARG A 55 -13.343 -7.984 -4.635 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -13.876 -11.081 -3.029 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -12.764 -11.953 -4.090 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -11.916 -9.110 -5.993 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -11.659 -10.842 -5.761 1.00 0.00 H new ATOM 789 N ARG A 56 -13.805 -6.615 2.046 1.00 0.00 N ATOM 790 CA ARG A 56 -14.540 -7.160 3.181 1.00 0.00 C ATOM 791 C ARG A 56 -15.843 -6.398 3.401 1.00 0.00 C ATOM 792 O ARG A 56 -16.939 -6.929 3.223 1.00 0.00 O ATOM 793 CB ARG A 56 -13.682 -7.100 4.447 1.00 0.00 C ATOM 794 CG ARG A 56 -12.960 -8.402 4.754 1.00 0.00 C ATOM 795 CD ARG A 56 -13.919 -9.462 5.272 1.00 0.00 C ATOM 796 NE ARG A 56 -13.500 -10.810 4.896 1.00 0.00 N ATOM 797 CZ ARG A 56 -14.015 -11.481 3.872 1.00 0.00 C ATOM 798 NH1 ARG A 56 -14.964 -10.932 3.126 1.00 0.00 N ATOM 799 NH2 ARG A 56 -13.582 -12.703 3.592 1.00 0.00 N ATOM 0 H ARG A 56 -13.063 -5.963 2.298 1.00 0.00 H new ATOM 0 HA ARG A 56 -14.780 -8.200 2.961 1.00 0.00 H new ATOM 0 HB2 ARG A 56 -12.947 -6.303 4.340 1.00 0.00 H new ATOM 0 HB3 ARG A 56 -14.316 -6.837 5.294 1.00 0.00 H new ATOM 0 HG2 ARG A 56 -12.465 -8.766 3.853 1.00 0.00 H new ATOM 0 HG3 ARG A 56 -12.181 -8.221 5.495 1.00 0.00 H new ATOM 0 HD2 ARG A 56 -13.984 -9.392 6.358 1.00 0.00 H new ATOM 0 HD3 ARG A 56 -14.918 -9.270 4.880 1.00 0.00 H new ATOM 0 HE ARG A 56 -12.772 -11.261 5.450 1.00 0.00 H new ATOM 0 HH11 ARG A 56 -15.300 -9.993 3.338 1.00 0.00 H new ATOM 0 HH12 ARG A 56 -15.358 -11.449 2.340 1.00 0.00 H new ATOM 0 HH21 ARG A 56 -12.852 -13.129 4.163 1.00 0.00 H new ATOM 0 HH22 ARG A 56 -13.979 -13.217 2.805 1.00 0.00 H new ATOM 813 N PRO A 57 -15.723 -5.122 3.799 1.00 0.00 N ATOM 814 CA PRO A 57 -16.882 -4.260 4.052 1.00 0.00 C ATOM 815 C PRO A 57 -17.623 -3.894 2.770 1.00 0.00 C ATOM 816 O PRO A 57 -17.379 -2.840 2.181 1.00 0.00 O ATOM 817 CB PRO A 57 -16.263 -3.012 4.687 1.00 0.00 C ATOM 818 CG PRO A 57 -14.861 -2.985 4.182 1.00 0.00 C ATOM 819 CD PRO A 57 -14.448 -4.423 4.031 1.00 0.00 C ATOM 0 HA PRO A 57 -17.626 -4.750 4.680 1.00 0.00 H new ATOM 0 HB2 PRO A 57 -16.805 -2.111 4.399 1.00 0.00 H new ATOM 0 HB3 PRO A 57 -16.291 -3.066 5.775 1.00 0.00 H new ATOM 0 HG2 PRO A 57 -14.799 -2.459 3.229 1.00 0.00 H new ATOM 0 HG3 PRO A 57 -14.205 -2.462 4.878 1.00 0.00 H new ATOM 0 HD2 PRO A 57 -13.759 -4.558 3.198 1.00 0.00 H new ATOM 0 HD3 PRO A 57 -13.944 -4.792 4.924 1.00 0.00 H new ATOM 827 N CYS A 58 -18.527 -4.768 2.345 1.00 0.00 N ATOM 828 CA CYS A 58 -19.304 -4.537 1.132 1.00 0.00 C ATOM 829 C CYS A 58 -20.757 -4.218 1.470 1.00 0.00 C ATOM 830 O CYS A 58 -21.321 -3.247 0.968 1.00 0.00 O ATOM 831 CB CYS A 58 -19.237 -5.760 0.217 1.00 0.00 C ATOM 832 SG CYS A 58 -17.645 -5.975 -0.612 1.00 0.00 S ATOM 0 H CYS A 58 -18.741 -5.644 2.822 1.00 0.00 H new ATOM 0 HA CYS A 58 -18.874 -3.681 0.612 1.00 0.00 H new ATOM 0 HB2 CYS A 58 -19.452 -6.652 0.805 1.00 0.00 H new ATOM 0 HB3 CYS A 58 -20.019 -5.679 -0.538 1.00 0.00 H new ATOM 0 HG CYS A 58 -16.879 -6.737 0.111 1.00 0.00 H new ATOM 838 N GLN A 59 -21.356 -5.043 2.322 1.00 0.00 N ATOM 839 CA GLN A 59 -22.744 -4.850 2.724 1.00 0.00 C ATOM 840 C GLN A 59 -22.832 -3.986 3.978 1.00 0.00 C ATOM 841 O GLN A 59 -23.389 -4.404 4.992 1.00 0.00 O ATOM 842 CB GLN A 59 -23.418 -6.201 2.973 1.00 0.00 C ATOM 843 CG GLN A 59 -24.913 -6.097 3.224 1.00 0.00 C ATOM 844 CD GLN A 59 -25.434 -7.211 4.111 1.00 0.00 C ATOM 845 OE1 GLN A 59 -26.084 -8.144 3.637 1.00 0.00 O ATOM 846 NE2 GLN A 59 -25.152 -7.120 5.405 1.00 0.00 N ATOM 0 H GLN A 59 -20.902 -5.851 2.747 1.00 0.00 H new ATOM 0 HA GLN A 59 -23.263 -4.337 1.914 1.00 0.00 H new ATOM 0 HB2 GLN A 59 -23.247 -6.847 2.112 1.00 0.00 H new ATOM 0 HB3 GLN A 59 -22.946 -6.680 3.831 1.00 0.00 H new ATOM 0 HG2 GLN A 59 -25.134 -5.135 3.687 1.00 0.00 H new ATOM 0 HG3 GLN A 59 -25.440 -6.120 2.270 1.00 0.00 H new ATOM 0 HE21 GLN A 59 -24.610 -6.330 5.755 1.00 0.00 H new ATOM 0 HE22 GLN A 59 -25.477 -7.841 6.050 1.00 0.00 H new ATOM 855 N GLU A 60 -22.278 -2.780 3.900 1.00 0.00 N ATOM 856 CA GLU A 60 -22.294 -1.858 5.029 1.00 0.00 C ATOM 857 C GLU A 60 -23.725 -1.502 5.421 1.00 0.00 C ATOM 858 O GLU A 60 -24.284 -0.514 4.943 1.00 0.00 O ATOM 859 CB GLU A 60 -21.515 -0.586 4.689 1.00 0.00 C ATOM 860 CG GLU A 60 -22.062 0.158 3.482 1.00 0.00 C ATOM 861 CD GLU A 60 -21.004 0.984 2.777 1.00 0.00 C ATOM 862 OE1 GLU A 60 -19.972 1.292 3.411 1.00 0.00 O ATOM 863 OE2 GLU A 60 -21.206 1.323 1.593 1.00 0.00 O ATOM 0 H GLU A 60 -21.813 -2.419 3.067 1.00 0.00 H new ATOM 0 HA GLU A 60 -21.816 -2.352 5.875 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -21.528 0.080 5.552 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -20.473 -0.847 4.503 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -22.486 -0.559 2.779 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -22.875 0.811 3.800 1.00 0.00 H new ATOM 870 N HIS A 61 -24.314 -2.314 6.293 1.00 0.00 N ATOM 871 CA HIS A 61 -25.680 -2.085 6.749 1.00 0.00 C ATOM 872 C HIS A 61 -25.855 -0.653 7.243 1.00 0.00 C ATOM 873 O HIS A 61 -25.250 -0.250 8.236 1.00 0.00 O ATOM 874 CB HIS A 61 -26.039 -3.069 7.864 1.00 0.00 C ATOM 875 CG HIS A 61 -24.938 -3.277 8.857 1.00 0.00 C ATOM 876 ND1 HIS A 61 -24.199 -4.439 8.930 1.00 0.00 N ATOM 877 CD2 HIS A 61 -24.450 -2.461 9.821 1.00 0.00 C ATOM 878 CE1 HIS A 61 -23.306 -4.330 9.897 1.00 0.00 C ATOM 879 NE2 HIS A 61 -23.437 -3.139 10.453 1.00 0.00 N ATOM 0 H HIS A 61 -23.867 -3.136 6.698 1.00 0.00 H new ATOM 0 HA HIS A 61 -26.350 -2.243 5.904 1.00 0.00 H new ATOM 0 HB2 HIS A 61 -26.924 -2.706 8.386 1.00 0.00 H new ATOM 0 HB3 HIS A 61 -26.302 -4.029 7.419 1.00 0.00 H new ATOM 0 HD2 HIS A 61 -24.793 -1.463 10.050 1.00 0.00 H new ATOM 0 HE1 HIS A 61 -22.590 -5.086 10.184 1.00 0.00 H new ATOM 0 HE2 HIS A 61 -22.877 -2.781 11.226 1.00 0.00 H new ATOM 887 N SER A 62 -26.686 0.112 6.542 1.00 0.00 N ATOM 888 CA SER A 62 -26.938 1.502 6.907 1.00 0.00 C ATOM 889 C SER A 62 -25.667 2.336 6.773 1.00 0.00 C ATOM 890 O SER A 62 -25.334 3.126 7.656 1.00 0.00 O ATOM 891 CB SER A 62 -27.470 1.587 8.338 1.00 0.00 C ATOM 892 OG SER A 62 -27.926 2.896 8.635 1.00 0.00 O ATOM 0 H SER A 62 -27.196 -0.207 5.718 1.00 0.00 H new ATOM 0 HA SER A 62 -27.688 1.902 6.225 1.00 0.00 H new ATOM 0 HB2 SER A 62 -28.286 0.876 8.469 1.00 0.00 H new ATOM 0 HB3 SER A 62 -26.685 1.304 9.039 1.00 0.00 H new ATOM 0 HG SER A 62 -27.205 3.539 8.470 1.00 0.00 H new ATOM 898 N GLY A 63 -24.961 2.155 5.661 1.00 0.00 N ATOM 899 CA GLY A 63 -23.736 2.897 5.431 1.00 0.00 C ATOM 900 C GLY A 63 -23.616 3.390 4.003 1.00 0.00 C ATOM 901 O GLY A 63 -22.708 3.007 3.265 1.00 0.00 O ATOM 0 H GLY A 63 -25.216 1.507 4.915 1.00 0.00 H new ATOM 0 HA2 GLY A 63 -23.698 3.748 6.110 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -22.881 2.263 5.666 1.00 0.00 H new ATOM 905 N PRO A 64 -24.550 4.261 3.593 1.00 0.00 N ATOM 906 CA PRO A 64 -24.568 4.824 2.240 1.00 0.00 C ATOM 907 C PRO A 64 -23.418 5.797 2.002 1.00 0.00 C ATOM 908 O PRO A 64 -22.594 6.028 2.888 1.00 0.00 O ATOM 909 CB PRO A 64 -25.910 5.558 2.178 1.00 0.00 C ATOM 910 CG PRO A 64 -26.227 5.887 3.596 1.00 0.00 C ATOM 911 CD PRO A 64 -25.662 4.762 4.418 1.00 0.00 C ATOM 0 HA PRO A 64 -24.452 4.054 1.477 1.00 0.00 H new ATOM 0 HB2 PRO A 64 -25.841 6.459 1.568 1.00 0.00 H new ATOM 0 HB3 PRO A 64 -26.684 4.932 1.734 1.00 0.00 H new ATOM 0 HG2 PRO A 64 -25.785 6.841 3.884 1.00 0.00 H new ATOM 0 HG3 PRO A 64 -27.303 5.977 3.745 1.00 0.00 H new ATOM 0 HD2 PRO A 64 -25.315 5.110 5.391 1.00 0.00 H new ATOM 0 HD3 PRO A 64 -26.406 3.987 4.603 1.00 0.00 H new ATOM 919 N SER A 65 -23.367 6.365 0.802 1.00 0.00 N ATOM 920 CA SER A 65 -22.316 7.311 0.447 1.00 0.00 C ATOM 921 C SER A 65 -22.473 8.615 1.224 1.00 0.00 C ATOM 922 O SER A 65 -21.519 9.112 1.823 1.00 0.00 O ATOM 923 CB SER A 65 -22.341 7.594 -1.056 1.00 0.00 C ATOM 924 OG SER A 65 -21.223 8.373 -1.447 1.00 0.00 O ATOM 0 H SER A 65 -24.042 6.186 0.058 1.00 0.00 H new ATOM 0 HA SER A 65 -21.357 6.865 0.710 1.00 0.00 H new ATOM 0 HB2 SER A 65 -22.343 6.653 -1.606 1.00 0.00 H new ATOM 0 HB3 SER A 65 -23.261 8.117 -1.316 1.00 0.00 H new ATOM 0 HG SER A 65 -21.261 8.539 -2.412 1.00 0.00 H new ATOM 930 N SER A 66 -23.683 9.163 1.210 1.00 0.00 N ATOM 931 CA SER A 66 -23.966 10.411 1.909 1.00 0.00 C ATOM 932 C SER A 66 -23.332 10.411 3.297 1.00 0.00 C ATOM 933 O SER A 66 -23.197 9.365 3.930 1.00 0.00 O ATOM 934 CB SER A 66 -25.476 10.624 2.026 1.00 0.00 C ATOM 935 OG SER A 66 -25.771 11.899 2.569 1.00 0.00 O ATOM 0 H SER A 66 -24.484 8.762 0.722 1.00 0.00 H new ATOM 0 HA SER A 66 -23.535 11.228 1.331 1.00 0.00 H new ATOM 0 HB2 SER A 66 -25.937 10.529 1.043 1.00 0.00 H new ATOM 0 HB3 SER A 66 -25.908 9.848 2.657 1.00 0.00 H new ATOM 0 HG SER A 66 -26.743 12.011 2.632 1.00 0.00 H new ATOM 941 N GLY A 67 -22.944 11.594 3.764 1.00 0.00 N ATOM 942 CA GLY A 67 -22.329 11.710 5.073 1.00 0.00 C ATOM 943 C GLY A 67 -22.710 12.995 5.781 1.00 0.00 C ATOM 944 O GLY A 67 -23.817 13.488 5.572 1.00 0.00 O ATOM 0 H GLY A 67 -23.045 12.474 3.259 1.00 0.00 H new ATOM 0 HA2 GLY A 67 -22.625 10.859 5.687 1.00 0.00 H new ATOM 0 HA3 GLY A 67 -21.245 11.665 4.967 1.00 0.00 H new TER 948 GLY A 67 HETATM 949 ZN ZN A 201 -7.531 1.207 13.455 1.00 0.00 ZN HETATM 950 ZN ZN A 401 4.285 1.170 9.639 1.00 0.00 ZN