USER MOD reduce.3.24.130724 H: found=0, std=0, add=438, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 438 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 16 HIS HE2 : A 16 HIS NE2 : A 53 ZNZN :(H bumps) USER MOD NoAdj-H: A 25 HIS HE2 : A 25 HIS NE2 : A 54 ZNZN :(H bumps) USER MOD Set 1.1: A 15 ASN : amide:sc= -12! C(o=-11!,f=-19!) USER MOD Set 1.2: A 42 THR OG1 : rot 67:sc= 0.786! USER MOD Single : A 1 SER N :NH3+ -167:sc= -0.0349 (180deg=-0.113) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 24:sc= 0.511 USER MOD Single : A 6 THR OG1 : rot -70:sc= -2.26 USER MOD Single : A 9 ASN : amide:sc= -0.426 X(o=-0.43,f=-0.0099) USER MOD Single : A 19 LYS NZ :NH3+ -147:sc= -0.315 (180deg=-1.73!) USER MOD Single : A 21 THR OG1 : rot 180:sc= -0.819! USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 147:sc= -0.0384 (180deg=-1.04) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ -112:sc= 0 (180deg=-0.0128) USER MOD Single : A 46 GLN : amide:sc= -0.0984 X(o=-0.098,f=0) USER MOD Single : A 49 MET CE :methyl -177:sc= 0 (180deg=-0.00766) USER MOD Single : A 52 GLN : amide:sc= -0.137 X(o=-0.14,f=-0.013) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -28.042 17.239 -20.621 1.00 0.00 N ATOM 2 CA SER A 1 -27.737 17.117 -19.165 1.00 0.00 C ATOM 3 C SER A 1 -26.228 17.224 -18.929 1.00 0.00 C ATOM 4 O SER A 1 -25.782 17.745 -17.926 1.00 0.00 O ATOM 5 CB SER A 1 -28.245 15.732 -18.765 1.00 0.00 C ATOM 6 OG SER A 1 -27.438 15.222 -17.713 1.00 0.00 O ATOM 0 H1 SER A 1 -29.063 17.386 -20.751 1.00 0.00 H new ATOM 0 H2 SER A 1 -27.523 18.048 -21.018 1.00 0.00 H new ATOM 0 H3 SER A 1 -27.753 16.368 -21.110 1.00 0.00 H new ATOM 0 HA SER A 1 -28.207 17.907 -18.579 1.00 0.00 H new ATOM 0 HB2 SER A 1 -29.285 15.792 -18.445 1.00 0.00 H new ATOM 0 HB3 SER A 1 -28.214 15.059 -19.622 1.00 0.00 H new ATOM 0 HG SER A 1 -27.762 14.334 -17.453 1.00 0.00 H new ATOM 14 N ILE A 2 -25.437 16.731 -19.842 1.00 0.00 N ATOM 15 CA ILE A 2 -23.959 16.804 -19.664 1.00 0.00 C ATOM 16 C ILE A 2 -23.549 16.088 -18.375 1.00 0.00 C ATOM 17 O ILE A 2 -24.353 15.876 -17.489 1.00 0.00 O ATOM 18 CB ILE A 2 -23.643 18.297 -19.569 1.00 0.00 C ATOM 19 CG1 ILE A 2 -24.316 19.036 -20.728 1.00 0.00 C ATOM 20 CG2 ILE A 2 -22.129 18.505 -19.643 1.00 0.00 C ATOM 21 CD1 ILE A 2 -24.165 20.545 -20.527 1.00 0.00 C ATOM 0 H ILE A 2 -25.750 16.281 -20.703 1.00 0.00 H new ATOM 0 HA ILE A 2 -23.420 16.325 -20.482 1.00 0.00 H new ATOM 0 HB ILE A 2 -24.017 18.687 -18.622 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -23.865 18.738 -21.674 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -25.372 18.769 -20.780 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -21.904 19.569 -19.575 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -21.649 17.979 -18.818 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -21.754 18.114 -20.589 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -24.644 21.072 -21.352 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -24.636 20.836 -19.588 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -23.107 20.804 -20.497 1.00 0.00 H new ATOM 33 N SER A 3 -22.305 15.715 -18.262 1.00 0.00 N ATOM 34 CA SER A 3 -21.848 15.016 -17.028 1.00 0.00 C ATOM 35 C SER A 3 -20.383 15.357 -16.740 1.00 0.00 C ATOM 36 O SER A 3 -19.541 15.259 -17.610 1.00 0.00 O ATOM 37 CB SER A 3 -22.003 13.527 -17.336 1.00 0.00 C ATOM 38 OG SER A 3 -21.154 13.181 -18.422 1.00 0.00 O ATOM 0 H SER A 3 -21.585 15.863 -18.970 1.00 0.00 H new ATOM 0 HA SER A 3 -22.421 15.311 -16.149 1.00 0.00 H new ATOM 0 HB2 SER A 3 -21.749 12.934 -16.458 1.00 0.00 H new ATOM 0 HB3 SER A 3 -23.040 13.301 -17.584 1.00 0.00 H new ATOM 0 HG SER A 3 -20.419 13.826 -18.481 1.00 0.00 H new ATOM 44 N PRO A 4 -20.129 15.750 -15.521 1.00 0.00 N ATOM 45 CA PRO A 4 -18.752 16.112 -15.110 1.00 0.00 C ATOM 46 C PRO A 4 -17.893 14.854 -14.962 1.00 0.00 C ATOM 47 O PRO A 4 -18.397 13.751 -14.894 1.00 0.00 O ATOM 48 CB PRO A 4 -18.948 16.801 -13.763 1.00 0.00 C ATOM 49 CG PRO A 4 -20.238 16.261 -13.233 1.00 0.00 C ATOM 50 CD PRO A 4 -21.090 15.892 -14.420 1.00 0.00 C ATOM 0 HA PRO A 4 -18.240 16.746 -15.834 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -18.122 16.584 -13.086 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -18.991 17.884 -13.877 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -20.060 15.390 -12.602 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -20.741 17.005 -12.615 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -21.636 14.965 -14.246 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -21.830 16.663 -14.634 1.00 0.00 H new ATOM 58 N ARG A 5 -16.599 15.012 -14.912 1.00 0.00 N ATOM 59 CA ARG A 5 -15.709 13.825 -14.769 1.00 0.00 C ATOM 60 C ARG A 5 -15.567 13.449 -13.292 1.00 0.00 C ATOM 61 O ARG A 5 -14.513 13.598 -12.703 1.00 0.00 O ATOM 62 CB ARG A 5 -14.362 14.269 -15.339 1.00 0.00 C ATOM 63 CG ARG A 5 -13.886 15.524 -14.605 1.00 0.00 C ATOM 64 CD ARG A 5 -12.467 15.299 -14.077 1.00 0.00 C ATOM 65 NE ARG A 5 -11.577 15.590 -15.235 1.00 0.00 N ATOM 66 CZ ARG A 5 -10.689 14.713 -15.613 1.00 0.00 C ATOM 67 NH1 ARG A 5 -11.018 13.773 -16.457 1.00 0.00 N ATOM 68 NH2 ARG A 5 -9.472 14.773 -15.147 1.00 0.00 N ATOM 0 H ARG A 5 -16.120 15.911 -14.964 1.00 0.00 H new ATOM 0 HA ARG A 5 -16.101 12.949 -15.286 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -13.628 13.471 -15.230 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -14.456 14.472 -16.406 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -13.903 16.381 -15.279 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -14.560 15.754 -13.780 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -12.249 15.957 -13.236 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -12.334 14.276 -13.724 1.00 0.00 H new ATOM 0 HE ARG A 5 -11.662 16.476 -15.733 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -11.970 13.725 -16.821 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -10.323 13.087 -16.753 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -9.214 15.506 -14.486 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -8.778 14.087 -15.443 1.00 0.00 H new ATOM 82 N THR A 6 -16.617 12.966 -12.687 1.00 0.00 N ATOM 83 CA THR A 6 -16.538 12.585 -11.249 1.00 0.00 C ATOM 84 C THR A 6 -16.408 11.065 -11.109 1.00 0.00 C ATOM 85 O THR A 6 -17.099 10.318 -11.773 1.00 0.00 O ATOM 86 CB THR A 6 -17.853 13.070 -10.634 1.00 0.00 C ATOM 87 OG1 THR A 6 -18.775 13.377 -11.670 1.00 0.00 O ATOM 88 CG2 THR A 6 -17.594 14.321 -9.792 1.00 0.00 C ATOM 0 H THR A 6 -17.526 12.819 -13.126 1.00 0.00 H new ATOM 0 HA THR A 6 -15.672 13.024 -10.755 1.00 0.00 H new ATOM 0 HB THR A 6 -18.267 12.287 -9.999 1.00 0.00 H new ATOM 0 HG1 THR A 6 -18.480 14.184 -12.142 1.00 0.00 H new ATOM 0 HG21 THR A 6 -18.531 14.666 -9.355 1.00 0.00 H new ATOM 0 HG22 THR A 6 -16.888 14.084 -8.996 1.00 0.00 H new ATOM 0 HG23 THR A 6 -17.179 15.106 -10.424 1.00 0.00 H new ATOM 96 N PRO A 7 -15.518 10.661 -10.241 1.00 0.00 N ATOM 97 CA PRO A 7 -15.287 9.218 -10.000 1.00 0.00 C ATOM 98 C PRO A 7 -16.413 8.551 -9.176 1.00 0.00 C ATOM 99 O PRO A 7 -16.631 7.364 -9.320 1.00 0.00 O ATOM 100 CB PRO A 7 -13.964 9.190 -9.238 1.00 0.00 C ATOM 101 CG PRO A 7 -13.846 10.532 -8.588 1.00 0.00 C ATOM 102 CD PRO A 7 -14.647 11.508 -9.416 1.00 0.00 C ATOM 0 HA PRO A 7 -15.268 8.655 -10.933 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -13.956 8.393 -8.495 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -13.127 9.006 -9.912 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -14.222 10.497 -7.566 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -12.802 10.841 -8.533 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -15.229 12.180 -8.785 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -13.999 12.131 -10.033 1.00 0.00 H new ATOM 110 N PRO A 8 -17.095 9.298 -8.327 1.00 0.00 N ATOM 111 CA PRO A 8 -18.171 8.683 -7.510 1.00 0.00 C ATOM 112 C PRO A 8 -19.413 8.380 -8.357 1.00 0.00 C ATOM 113 O PRO A 8 -20.295 9.198 -8.497 1.00 0.00 O ATOM 114 CB PRO A 8 -18.477 9.738 -6.452 1.00 0.00 C ATOM 115 CG PRO A 8 -18.054 11.034 -7.057 1.00 0.00 C ATOM 116 CD PRO A 8 -16.950 10.734 -8.039 1.00 0.00 C ATOM 0 HA PRO A 8 -17.871 7.728 -7.080 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -19.538 9.748 -6.202 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -17.933 9.539 -5.529 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -18.893 11.516 -7.559 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -17.706 11.722 -6.286 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -17.050 11.333 -8.944 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -15.971 10.957 -7.616 1.00 0.00 H new ATOM 124 N ASN A 9 -19.490 7.196 -8.899 1.00 0.00 N ATOM 125 CA ASN A 9 -20.681 6.809 -9.715 1.00 0.00 C ATOM 126 C ASN A 9 -21.430 5.692 -8.998 1.00 0.00 C ATOM 127 O ASN A 9 -20.891 5.021 -8.139 1.00 0.00 O ATOM 128 CB ASN A 9 -20.117 6.303 -11.042 1.00 0.00 C ATOM 129 CG ASN A 9 -19.441 4.948 -10.830 1.00 0.00 C ATOM 130 OD1 ASN A 9 -20.022 3.917 -11.105 1.00 0.00 O ATOM 131 ND2 ASN A 9 -18.229 4.905 -10.348 1.00 0.00 N ATOM 0 H ASN A 9 -18.775 6.473 -8.812 1.00 0.00 H new ATOM 0 HA ASN A 9 -21.374 7.636 -9.867 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -20.917 6.210 -11.777 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -19.399 7.020 -11.441 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -17.770 4.006 -10.202 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -17.741 5.770 -10.117 1.00 0.00 H new ATOM 138 N CYS A 10 -22.661 5.480 -9.342 1.00 0.00 N ATOM 139 CA CYS A 10 -23.437 4.399 -8.678 1.00 0.00 C ATOM 140 C CYS A 10 -22.925 3.036 -9.150 1.00 0.00 C ATOM 141 O CYS A 10 -22.819 2.782 -10.336 1.00 0.00 O ATOM 142 CB CYS A 10 -24.872 4.598 -9.143 1.00 0.00 C ATOM 143 SG CYS A 10 -25.900 3.281 -8.475 1.00 0.00 S ATOM 0 H CYS A 10 -23.167 6.006 -10.054 1.00 0.00 H new ATOM 0 HA CYS A 10 -23.348 4.433 -7.592 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -25.243 5.568 -8.812 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -24.918 4.594 -10.232 1.00 0.00 H new ATOM 148 N ALA A 11 -22.599 2.152 -8.248 1.00 0.00 N ATOM 149 CA ALA A 11 -22.090 0.830 -8.698 1.00 0.00 C ATOM 150 C ALA A 11 -23.245 -0.109 -9.044 1.00 0.00 C ATOM 151 O ALA A 11 -23.096 -1.049 -9.797 1.00 0.00 O ATOM 152 CB ALA A 11 -21.270 0.274 -7.536 1.00 0.00 C ATOM 0 H ALA A 11 -22.662 2.285 -7.239 1.00 0.00 H new ATOM 0 HA ALA A 11 -21.485 0.926 -9.600 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -20.868 -0.702 -7.809 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -20.449 0.955 -7.311 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -21.907 0.171 -6.658 1.00 0.00 H new ATOM 158 N ARG A 12 -24.398 0.143 -8.523 1.00 0.00 N ATOM 159 CA ARG A 12 -25.556 -0.725 -8.850 1.00 0.00 C ATOM 160 C ARG A 12 -25.779 -0.725 -10.346 1.00 0.00 C ATOM 161 O ARG A 12 -25.975 -1.751 -10.965 1.00 0.00 O ATOM 162 CB ARG A 12 -26.724 -0.049 -8.149 1.00 0.00 C ATOM 163 CG ARG A 12 -27.961 -0.927 -8.256 1.00 0.00 C ATOM 164 CD ARG A 12 -28.228 -1.604 -6.910 1.00 0.00 C ATOM 165 NE ARG A 12 -28.478 -0.484 -5.961 1.00 0.00 N ATOM 166 CZ ARG A 12 -27.748 -0.361 -4.887 1.00 0.00 C ATOM 167 NH1 ARG A 12 -27.913 -1.183 -3.887 1.00 0.00 N ATOM 168 NH2 ARG A 12 -26.853 0.586 -4.812 1.00 0.00 N ATOM 0 H ARG A 12 -24.595 0.912 -7.883 1.00 0.00 H new ATOM 0 HA ARG A 12 -25.420 -1.761 -8.540 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -26.480 0.127 -7.101 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -26.917 0.925 -8.599 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -28.822 -0.326 -8.549 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -27.819 -1.680 -9.031 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -29.087 -2.272 -6.967 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -27.376 -2.206 -6.595 1.00 0.00 H new ATOM 0 HE ARG A 12 -29.221 0.188 -6.151 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -28.613 -1.922 -3.945 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -27.342 -1.086 -3.048 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -26.725 1.229 -5.593 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -26.282 0.683 -3.972 1.00 0.00 H new ATOM 182 N CYS A 13 -25.783 0.428 -10.922 1.00 0.00 N ATOM 183 CA CYS A 13 -26.031 0.509 -12.384 1.00 0.00 C ATOM 184 C CYS A 13 -24.749 0.279 -13.226 1.00 0.00 C ATOM 185 O CYS A 13 -24.838 -0.110 -14.378 1.00 0.00 O ATOM 186 CB CYS A 13 -26.647 1.901 -12.595 1.00 0.00 C ATOM 187 SG CYS A 13 -25.552 3.158 -11.990 1.00 0.00 S ATOM 0 H CYS A 13 -25.627 1.320 -10.452 1.00 0.00 H new ATOM 0 HA CYS A 13 -26.698 -0.282 -12.726 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -26.845 2.061 -13.655 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -27.605 1.964 -12.078 1.00 0.00 H new ATOM 192 N ARG A 14 -23.555 0.464 -12.705 1.00 0.00 N ATOM 193 CA ARG A 14 -22.369 0.188 -13.593 1.00 0.00 C ATOM 194 C ARG A 14 -22.310 -1.299 -13.921 1.00 0.00 C ATOM 195 O ARG A 14 -21.751 -1.713 -14.917 1.00 0.00 O ATOM 196 CB ARG A 14 -21.108 0.585 -12.820 1.00 0.00 C ATOM 197 CG ARG A 14 -21.098 -0.071 -11.438 1.00 0.00 C ATOM 198 CD ARG A 14 -20.885 -1.587 -11.522 1.00 0.00 C ATOM 199 NE ARG A 14 -19.734 -1.866 -10.620 1.00 0.00 N ATOM 200 CZ ARG A 14 -19.430 -3.097 -10.311 1.00 0.00 C ATOM 201 NH1 ARG A 14 -20.136 -3.741 -9.422 1.00 0.00 N ATOM 202 NH2 ARG A 14 -18.421 -3.685 -10.895 1.00 0.00 N ATOM 0 H ARG A 14 -23.352 0.777 -11.756 1.00 0.00 H new ATOM 0 HA ARG A 14 -22.449 0.752 -14.522 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -20.222 0.284 -13.379 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -21.065 1.669 -12.715 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -20.308 0.373 -10.832 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -22.041 0.135 -10.932 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -21.776 -2.129 -11.204 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -20.670 -1.899 -12.544 1.00 0.00 H new ATOM 0 HE ARG A 14 -19.183 -1.095 -10.243 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -20.926 -3.282 -8.968 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -19.898 -4.703 -9.181 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -17.871 -3.182 -11.592 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -18.182 -4.647 -10.654 1.00 0.00 H new ATOM 216 N ASN A 15 -22.860 -2.100 -13.063 1.00 0.00 N ATOM 217 CA ASN A 15 -22.826 -3.566 -13.264 1.00 0.00 C ATOM 218 C ASN A 15 -23.216 -3.901 -14.688 1.00 0.00 C ATOM 219 O ASN A 15 -22.735 -4.842 -15.289 1.00 0.00 O ATOM 220 CB ASN A 15 -23.876 -4.078 -12.291 1.00 0.00 C ATOM 221 CG ASN A 15 -23.331 -3.951 -10.879 1.00 0.00 C ATOM 222 OD1 ASN A 15 -22.276 -4.466 -10.565 1.00 0.00 O ATOM 223 ND2 ASN A 15 -24.017 -3.275 -10.008 1.00 0.00 N ATOM 0 H ASN A 15 -23.340 -1.795 -12.216 1.00 0.00 H new ATOM 0 HA ASN A 15 -21.842 -4.004 -13.097 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -24.798 -3.506 -12.394 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -24.120 -5.117 -12.510 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -23.671 -3.174 -9.054 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -24.902 -2.845 -10.278 1.00 0.00 H new ATOM 230 N HIS A 16 -24.113 -3.139 -15.209 1.00 0.00 N ATOM 231 CA HIS A 16 -24.604 -3.379 -16.584 1.00 0.00 C ATOM 232 C HIS A 16 -23.959 -2.416 -17.580 1.00 0.00 C ATOM 233 O HIS A 16 -24.062 -2.591 -18.779 1.00 0.00 O ATOM 234 CB HIS A 16 -26.095 -3.152 -16.434 1.00 0.00 C ATOM 235 CG HIS A 16 -26.588 -4.156 -15.456 1.00 0.00 C ATOM 236 ND1 HIS A 16 -27.145 -5.366 -15.849 1.00 0.00 N ATOM 237 CD2 HIS A 16 -26.560 -4.171 -14.095 1.00 0.00 C ATOM 238 CE1 HIS A 16 -27.421 -6.056 -14.732 1.00 0.00 C ATOM 239 NE2 HIS A 16 -27.085 -5.367 -13.647 1.00 0.00 N ATOM 0 H HIS A 16 -24.539 -2.342 -14.735 1.00 0.00 H new ATOM 0 HA HIS A 16 -24.363 -4.366 -16.979 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -26.298 -2.140 -16.084 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -26.601 -3.266 -17.393 1.00 0.00 H new ATOM 0 HD1 HIS A 16 -27.313 -5.673 -16.807 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -26.187 -3.376 -13.467 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -27.859 -7.043 -14.717 1.00 0.00 H new ATOM 247 N GLY A 17 -23.284 -1.409 -17.105 1.00 0.00 N ATOM 248 CA GLY A 17 -22.627 -0.456 -18.046 1.00 0.00 C ATOM 249 C GLY A 17 -23.226 0.928 -17.855 1.00 0.00 C ATOM 250 O GLY A 17 -23.299 1.722 -18.772 1.00 0.00 O ATOM 0 H GLY A 17 -23.158 -1.203 -16.114 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -21.553 -0.429 -17.864 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -22.767 -0.787 -19.075 1.00 0.00 H new ATOM 254 N LEU A 18 -23.662 1.217 -16.668 1.00 0.00 N ATOM 255 CA LEU A 18 -24.268 2.544 -16.398 1.00 0.00 C ATOM 256 C LEU A 18 -23.270 3.427 -15.638 1.00 0.00 C ATOM 257 O LEU A 18 -22.425 2.945 -14.909 1.00 0.00 O ATOM 258 CB LEU A 18 -25.493 2.226 -15.539 1.00 0.00 C ATOM 259 CG LEU A 18 -26.680 3.083 -15.971 1.00 0.00 C ATOM 260 CD1 LEU A 18 -26.282 4.549 -15.920 1.00 0.00 C ATOM 261 CD2 LEU A 18 -27.094 2.710 -17.397 1.00 0.00 C ATOM 0 H LEU A 18 -23.625 0.587 -15.867 1.00 0.00 H new ATOM 0 HA LEU A 18 -24.535 3.089 -17.303 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -25.746 1.170 -15.631 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -25.267 2.409 -14.489 1.00 0.00 H new ATOM 0 HG LEU A 18 -27.520 2.909 -15.299 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -27.126 5.166 -16.228 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -25.992 4.812 -14.903 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -25.442 4.722 -16.593 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -27.942 3.324 -17.702 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -26.258 2.882 -18.075 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -27.377 1.658 -17.430 1.00 0.00 H new ATOM 273 N LYS A 19 -23.372 4.713 -15.802 1.00 0.00 N ATOM 274 CA LYS A 19 -22.454 5.651 -15.101 1.00 0.00 C ATOM 275 C LYS A 19 -23.194 6.968 -14.882 1.00 0.00 C ATOM 276 O LYS A 19 -23.223 7.833 -15.734 1.00 0.00 O ATOM 277 CB LYS A 19 -21.261 5.836 -16.037 1.00 0.00 C ATOM 278 CG LYS A 19 -20.206 4.769 -15.738 1.00 0.00 C ATOM 279 CD LYS A 19 -19.558 5.052 -14.380 1.00 0.00 C ATOM 280 CE LYS A 19 -18.200 5.727 -14.593 1.00 0.00 C ATOM 281 NZ LYS A 19 -18.247 6.962 -13.763 1.00 0.00 N ATOM 0 H LYS A 19 -24.064 5.162 -16.402 1.00 0.00 H new ATOM 0 HA LYS A 19 -22.122 5.286 -14.129 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -21.585 5.761 -17.075 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -20.834 6.831 -15.907 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -20.665 3.780 -15.734 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -19.447 4.765 -16.520 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -20.206 5.694 -13.783 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -19.431 4.123 -13.825 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -17.383 5.075 -14.284 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -18.038 5.964 -15.644 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -17.696 7.713 -14.226 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -19.234 7.272 -13.658 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -17.844 6.765 -12.825 1.00 0.00 H new ATOM 295 N ILE A 20 -23.832 7.093 -13.761 1.00 0.00 N ATOM 296 CA ILE A 20 -24.633 8.319 -13.475 1.00 0.00 C ATOM 297 C ILE A 20 -23.902 9.240 -12.481 1.00 0.00 C ATOM 298 O ILE A 20 -24.374 10.318 -12.181 1.00 0.00 O ATOM 299 CB ILE A 20 -25.977 7.790 -12.897 1.00 0.00 C ATOM 300 CG1 ILE A 20 -26.059 7.999 -11.387 1.00 0.00 C ATOM 301 CG2 ILE A 20 -26.171 6.306 -13.240 1.00 0.00 C ATOM 302 CD1 ILE A 20 -25.542 6.772 -10.688 1.00 0.00 C ATOM 0 H ILE A 20 -23.837 6.394 -13.018 1.00 0.00 H new ATOM 0 HA ILE A 20 -24.792 8.927 -14.366 1.00 0.00 H new ATOM 0 HB ILE A 20 -26.780 8.365 -13.360 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -25.473 8.871 -11.096 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -27.090 8.194 -11.090 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -27.117 5.958 -12.826 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -26.181 6.181 -14.323 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -25.353 5.724 -12.815 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -25.599 6.917 -9.609 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -26.147 5.910 -10.971 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -24.505 6.598 -10.977 1.00 0.00 H new ATOM 314 N THR A 21 -22.782 8.811 -11.949 1.00 0.00 N ATOM 315 CA THR A 21 -22.032 9.651 -10.944 1.00 0.00 C ATOM 316 C THR A 21 -22.714 9.566 -9.566 1.00 0.00 C ATOM 317 O THR A 21 -22.341 10.234 -8.624 1.00 0.00 O ATOM 318 CB THR A 21 -22.092 11.085 -11.467 1.00 0.00 C ATOM 319 OG1 THR A 21 -22.008 11.077 -12.886 1.00 0.00 O ATOM 320 CG2 THR A 21 -20.935 11.899 -10.887 1.00 0.00 C ATOM 0 H THR A 21 -22.349 7.913 -12.165 1.00 0.00 H new ATOM 0 HA THR A 21 -21.004 9.308 -10.825 1.00 0.00 H new ATOM 0 HB THR A 21 -23.035 11.539 -11.162 1.00 0.00 H new ATOM 0 HG1 THR A 21 -22.048 11.997 -13.221 1.00 0.00 H new ATOM 0 HG21 THR A 21 -20.984 12.921 -11.264 1.00 0.00 H new ATOM 0 HG22 THR A 21 -21.007 11.910 -9.799 1.00 0.00 H new ATOM 0 HG23 THR A 21 -19.988 11.448 -11.183 1.00 0.00 H new ATOM 328 N LEU A 22 -23.716 8.745 -9.465 1.00 0.00 N ATOM 329 CA LEU A 22 -24.464 8.570 -8.175 1.00 0.00 C ATOM 330 C LEU A 22 -24.800 9.926 -7.544 1.00 0.00 C ATOM 331 O LEU A 22 -25.081 10.022 -6.367 1.00 0.00 O ATOM 332 CB LEU A 22 -23.522 7.754 -7.286 1.00 0.00 C ATOM 333 CG LEU A 22 -24.030 7.737 -5.841 1.00 0.00 C ATOM 334 CD1 LEU A 22 -25.533 7.448 -5.822 1.00 0.00 C ATOM 335 CD2 LEU A 22 -23.297 6.642 -5.064 1.00 0.00 C ATOM 0 H LEU A 22 -24.062 8.171 -10.234 1.00 0.00 H new ATOM 0 HA LEU A 22 -25.421 8.069 -8.318 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -23.448 6.734 -7.664 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -22.519 8.180 -7.320 1.00 0.00 H new ATOM 0 HG LEU A 22 -23.844 8.708 -5.381 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -25.888 7.437 -4.792 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -26.060 8.223 -6.379 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -25.723 6.478 -6.281 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -23.654 6.625 -4.034 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -23.488 5.675 -5.530 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -22.226 6.844 -5.073 1.00 0.00 H new ATOM 347 N LYS A 23 -24.807 10.974 -8.321 1.00 0.00 N ATOM 348 CA LYS A 23 -25.159 12.308 -7.757 1.00 0.00 C ATOM 349 C LYS A 23 -26.680 12.392 -7.608 1.00 0.00 C ATOM 350 O LYS A 23 -27.400 12.426 -8.588 1.00 0.00 O ATOM 351 CB LYS A 23 -24.658 13.325 -8.785 1.00 0.00 C ATOM 352 CG LYS A 23 -23.226 13.742 -8.443 1.00 0.00 C ATOM 353 CD LYS A 23 -23.243 15.104 -7.745 1.00 0.00 C ATOM 354 CE LYS A 23 -22.389 15.039 -6.477 1.00 0.00 C ATOM 355 NZ LYS A 23 -22.148 16.461 -6.102 1.00 0.00 N ATOM 0 H LYS A 23 -24.586 10.965 -9.317 1.00 0.00 H new ATOM 0 HA LYS A 23 -24.717 12.489 -6.777 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -24.692 12.893 -9.785 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -25.309 14.199 -8.793 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -22.763 12.996 -7.797 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -22.625 13.794 -9.351 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -22.859 15.873 -8.416 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -24.266 15.383 -7.493 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -22.905 14.503 -5.681 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -21.451 14.514 -6.659 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -21.568 16.499 -5.240 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -21.650 16.945 -6.876 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -23.058 16.933 -5.928 1.00 0.00 H new ATOM 369 N GLY A 24 -27.189 12.394 -6.403 1.00 0.00 N ATOM 370 CA GLY A 24 -28.672 12.438 -6.242 1.00 0.00 C ATOM 371 C GLY A 24 -29.254 11.366 -7.161 1.00 0.00 C ATOM 372 O GLY A 24 -30.034 11.641 -8.050 1.00 0.00 O ATOM 0 H GLY A 24 -26.652 12.368 -5.536 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -28.953 12.251 -5.206 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -29.059 13.422 -6.505 1.00 0.00 H new ATOM 376 N HIS A 25 -28.826 10.148 -6.972 1.00 0.00 N ATOM 377 CA HIS A 25 -29.284 9.035 -7.852 1.00 0.00 C ATOM 378 C HIS A 25 -30.012 7.950 -7.047 1.00 0.00 C ATOM 379 O HIS A 25 -31.154 8.115 -6.674 1.00 0.00 O ATOM 380 CB HIS A 25 -27.970 8.518 -8.431 1.00 0.00 C ATOM 381 CG HIS A 25 -28.175 7.305 -9.294 1.00 0.00 C ATOM 382 ND1 HIS A 25 -28.847 7.358 -10.506 1.00 0.00 N ATOM 383 CD2 HIS A 25 -27.677 6.028 -9.202 1.00 0.00 C ATOM 384 CE1 HIS A 25 -28.706 6.154 -11.089 1.00 0.00 C ATOM 385 NE2 HIS A 25 -28.014 5.317 -10.329 1.00 0.00 N ATOM 0 H HIS A 25 -28.172 9.874 -6.239 1.00 0.00 H new ATOM 0 HA HIS A 25 -30.001 9.344 -8.612 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -27.498 9.305 -9.018 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -27.287 8.273 -7.618 1.00 0.00 H new ATOM 0 HD1 HIS A 25 -29.353 8.159 -10.884 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -27.107 5.641 -8.370 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -29.108 5.900 -12.059 1.00 0.00 H new ATOM 393 N LYS A 26 -29.360 6.844 -6.784 1.00 0.00 N ATOM 394 CA LYS A 26 -30.005 5.738 -6.017 1.00 0.00 C ATOM 395 C LYS A 26 -31.398 5.415 -6.585 1.00 0.00 C ATOM 396 O LYS A 26 -31.553 4.496 -7.364 1.00 0.00 O ATOM 397 CB LYS A 26 -30.082 6.234 -4.570 1.00 0.00 C ATOM 398 CG LYS A 26 -29.768 5.077 -3.620 1.00 0.00 C ATOM 399 CD LYS A 26 -29.942 5.543 -2.172 1.00 0.00 C ATOM 400 CE LYS A 26 -28.606 6.066 -1.639 1.00 0.00 C ATOM 401 NZ LYS A 26 -28.610 5.716 -0.192 1.00 0.00 N ATOM 0 H LYS A 26 -28.399 6.660 -7.072 1.00 0.00 H new ATOM 0 HA LYS A 26 -29.437 4.810 -6.084 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -29.375 7.049 -4.415 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -31.076 6.631 -4.362 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -30.430 4.235 -3.824 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -28.748 4.727 -3.781 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -30.698 6.326 -2.119 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -30.294 4.718 -1.553 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -27.765 5.603 -2.156 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -28.516 7.142 -1.785 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -27.725 6.042 0.246 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -29.418 6.177 0.274 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -28.690 4.685 -0.085 1.00 0.00 H new ATOM 415 N ARG A 27 -32.412 6.156 -6.220 1.00 0.00 N ATOM 416 CA ARG A 27 -33.768 5.868 -6.765 1.00 0.00 C ATOM 417 C ARG A 27 -33.760 6.070 -8.280 1.00 0.00 C ATOM 418 O ARG A 27 -34.596 5.552 -8.994 1.00 0.00 O ATOM 419 CB ARG A 27 -34.694 6.878 -6.087 1.00 0.00 C ATOM 420 CG ARG A 27 -36.076 6.823 -6.741 1.00 0.00 C ATOM 421 CD ARG A 27 -37.149 7.111 -5.690 1.00 0.00 C ATOM 422 NE ARG A 27 -37.460 5.787 -5.084 1.00 0.00 N ATOM 423 CZ ARG A 27 -38.148 4.906 -5.758 1.00 0.00 C ATOM 424 NH1 ARG A 27 -39.390 5.152 -6.077 1.00 0.00 N ATOM 425 NH2 ARG A 27 -37.595 3.779 -6.114 1.00 0.00 N ATOM 0 H ARG A 27 -32.359 6.942 -5.573 1.00 0.00 H new ATOM 0 HA ARG A 27 -34.090 4.844 -6.576 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -34.775 6.656 -5.023 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -34.279 7.882 -6.173 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -36.137 7.553 -7.548 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -36.241 5.841 -7.185 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -36.787 7.814 -4.939 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -38.035 7.556 -6.142 1.00 0.00 H new ATOM 0 HE ARG A 27 -37.135 5.568 -4.142 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -39.823 6.033 -5.800 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -39.927 4.463 -6.604 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -36.625 3.586 -5.866 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -38.133 3.091 -6.641 1.00 0.00 H new ATOM 439 N TYR A 28 -32.811 6.818 -8.772 1.00 0.00 N ATOM 440 CA TYR A 28 -32.726 7.060 -10.240 1.00 0.00 C ATOM 441 C TYR A 28 -31.899 5.958 -10.899 1.00 0.00 C ATOM 442 O TYR A 28 -31.529 6.049 -12.053 1.00 0.00 O ATOM 443 CB TYR A 28 -32.010 8.403 -10.375 1.00 0.00 C ATOM 444 CG TYR A 28 -32.927 9.512 -9.920 1.00 0.00 C ATOM 445 CD1 TYR A 28 -34.101 9.783 -10.632 1.00 0.00 C ATOM 446 CD2 TYR A 28 -32.605 10.267 -8.785 1.00 0.00 C ATOM 447 CE1 TYR A 28 -34.954 10.812 -10.212 1.00 0.00 C ATOM 448 CE2 TYR A 28 -33.459 11.295 -8.364 1.00 0.00 C ATOM 449 CZ TYR A 28 -34.632 11.566 -9.077 1.00 0.00 C ATOM 450 OH TYR A 28 -35.473 12.580 -8.662 1.00 0.00 O ATOM 0 H TYR A 28 -32.087 7.274 -8.217 1.00 0.00 H new ATOM 0 HA TYR A 28 -33.706 7.065 -10.718 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -31.098 8.403 -9.777 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -31.712 8.565 -11.411 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -34.350 9.199 -11.506 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -31.700 10.057 -8.235 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -35.859 11.023 -10.763 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -33.212 11.878 -7.489 1.00 0.00 H new ATOM 0 HH TYR A 28 -35.104 13.003 -7.859 1.00 0.00 H new ATOM 460 N CYS A 29 -31.591 4.924 -10.169 1.00 0.00 N ATOM 461 CA CYS A 29 -30.770 3.825 -10.746 1.00 0.00 C ATOM 462 C CYS A 29 -31.587 2.953 -11.690 1.00 0.00 C ATOM 463 O CYS A 29 -32.763 2.728 -11.499 1.00 0.00 O ATOM 464 CB CYS A 29 -30.324 2.974 -9.550 1.00 0.00 C ATOM 465 SG CYS A 29 -28.866 2.002 -10.011 1.00 0.00 S ATOM 0 H CYS A 29 -31.872 4.792 -9.197 1.00 0.00 H new ATOM 0 HA CYS A 29 -29.936 4.232 -11.318 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -30.093 3.615 -8.700 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -31.132 2.312 -9.239 1.00 0.00 H new ATOM 470 N LYS A 30 -30.946 2.411 -12.675 1.00 0.00 N ATOM 471 CA LYS A 30 -31.651 1.475 -13.589 1.00 0.00 C ATOM 472 C LYS A 30 -31.367 0.056 -13.073 1.00 0.00 C ATOM 473 O LYS A 30 -31.669 -0.936 -13.706 1.00 0.00 O ATOM 474 CB LYS A 30 -31.024 1.697 -14.967 1.00 0.00 C ATOM 475 CG LYS A 30 -31.977 2.520 -15.837 1.00 0.00 C ATOM 476 CD LYS A 30 -31.915 2.017 -17.281 1.00 0.00 C ATOM 477 CE LYS A 30 -33.328 1.981 -17.866 1.00 0.00 C ATOM 478 NZ LYS A 30 -33.863 3.356 -17.666 1.00 0.00 N ATOM 0 H LYS A 30 -29.962 2.573 -12.891 1.00 0.00 H new ATOM 0 HA LYS A 30 -32.729 1.625 -13.640 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -30.070 2.214 -14.865 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -30.817 0.738 -15.443 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -32.995 2.439 -15.456 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -31.704 3.575 -15.796 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -31.278 2.670 -17.878 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -31.471 1.022 -17.313 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -33.311 1.714 -18.923 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -33.946 1.240 -17.360 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -34.501 3.598 -18.451 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -34.387 3.398 -16.768 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -33.075 4.034 -17.639 1.00 0.00 H new ATOM 492 N PHE A 31 -30.748 -0.012 -11.913 1.00 0.00 N ATOM 493 CA PHE A 31 -30.371 -1.310 -11.285 1.00 0.00 C ATOM 494 C PHE A 31 -30.570 -1.202 -9.766 1.00 0.00 C ATOM 495 O PHE A 31 -30.134 -2.041 -9.005 1.00 0.00 O ATOM 496 CB PHE A 31 -28.887 -1.445 -11.654 1.00 0.00 C ATOM 497 CG PHE A 31 -28.792 -1.345 -13.149 1.00 0.00 C ATOM 498 CD1 PHE A 31 -28.696 -0.091 -13.760 1.00 0.00 C ATOM 499 CD2 PHE A 31 -28.832 -2.502 -13.926 1.00 0.00 C ATOM 500 CE1 PHE A 31 -28.638 0.008 -15.148 1.00 0.00 C ATOM 501 CE2 PHE A 31 -28.771 -2.409 -15.316 1.00 0.00 C ATOM 502 CZ PHE A 31 -28.674 -1.153 -15.932 1.00 0.00 C ATOM 0 H PHE A 31 -30.484 0.807 -11.366 1.00 0.00 H new ATOM 0 HA PHE A 31 -30.958 -2.167 -11.614 1.00 0.00 H new ATOM 0 HB2 PHE A 31 -28.299 -0.661 -11.178 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -28.489 -2.398 -11.306 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -28.667 0.803 -13.154 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -28.910 -3.469 -13.452 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -28.565 0.977 -15.619 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -28.798 -3.305 -15.919 1.00 0.00 H new ATOM 0 HZ PHE A 31 -28.627 -1.081 -17.009 1.00 0.00 H new ATOM 512 N ARG A 32 -31.232 -0.155 -9.332 1.00 0.00 N ATOM 513 CA ARG A 32 -31.470 0.052 -7.870 1.00 0.00 C ATOM 514 C ARG A 32 -32.025 -1.215 -7.222 1.00 0.00 C ATOM 515 O ARG A 32 -31.971 -1.384 -6.020 1.00 0.00 O ATOM 516 CB ARG A 32 -32.499 1.194 -7.727 1.00 0.00 C ATOM 517 CG ARG A 32 -33.398 1.330 -8.968 1.00 0.00 C ATOM 518 CD ARG A 32 -33.901 -0.038 -9.438 1.00 0.00 C ATOM 519 NE ARG A 32 -35.196 0.244 -10.119 1.00 0.00 N ATOM 520 CZ ARG A 32 -35.429 -0.244 -11.307 1.00 0.00 C ATOM 521 NH1 ARG A 32 -35.186 -1.502 -11.557 1.00 0.00 N ATOM 522 NH2 ARG A 32 -35.904 0.528 -12.247 1.00 0.00 N ATOM 0 H ARG A 32 -31.620 0.570 -9.935 1.00 0.00 H new ATOM 0 HA ARG A 32 -30.531 0.298 -7.373 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -33.120 1.013 -6.850 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -31.974 2.134 -7.557 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -34.247 1.973 -8.737 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -32.842 1.812 -9.772 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -33.191 -0.508 -10.118 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -34.036 -0.719 -8.598 1.00 0.00 H new ATOM 0 HE ARG A 32 -35.901 0.819 -9.657 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -34.814 -2.105 -10.823 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -35.369 -1.882 -12.486 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -36.093 1.511 -12.053 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -36.086 0.148 -13.176 1.00 0.00 H new ATOM 536 N TYR A 33 -32.577 -2.093 -8.003 1.00 0.00 N ATOM 537 CA TYR A 33 -33.161 -3.336 -7.423 1.00 0.00 C ATOM 538 C TYR A 33 -32.692 -4.567 -8.196 1.00 0.00 C ATOM 539 O TYR A 33 -33.031 -5.684 -7.859 1.00 0.00 O ATOM 540 CB TYR A 33 -34.672 -3.161 -7.560 1.00 0.00 C ATOM 541 CG TYR A 33 -35.128 -2.032 -6.668 1.00 0.00 C ATOM 542 CD1 TYR A 33 -34.709 -1.982 -5.333 1.00 0.00 C ATOM 543 CD2 TYR A 33 -35.971 -1.037 -7.177 1.00 0.00 C ATOM 544 CE1 TYR A 33 -35.132 -0.935 -4.507 1.00 0.00 C ATOM 545 CE2 TYR A 33 -36.393 0.011 -6.350 1.00 0.00 C ATOM 546 CZ TYR A 33 -35.973 0.062 -5.015 1.00 0.00 C ATOM 547 OH TYR A 33 -36.391 1.095 -4.201 1.00 0.00 O ATOM 0 H TYR A 33 -32.651 -2.008 -9.017 1.00 0.00 H new ATOM 0 HA TYR A 33 -32.855 -3.486 -6.387 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -34.932 -2.948 -8.597 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -35.183 -4.084 -7.287 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -34.060 -2.751 -4.941 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -36.295 -1.078 -8.206 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -34.810 -0.896 -3.477 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -37.042 0.780 -6.742 1.00 0.00 H new ATOM 0 HH TYR A 33 -36.969 1.700 -4.711 1.00 0.00 H new ATOM 557 N CYS A 34 -31.915 -4.381 -9.224 1.00 0.00 N ATOM 558 CA CYS A 34 -31.431 -5.557 -9.996 1.00 0.00 C ATOM 559 C CYS A 34 -30.946 -6.634 -9.020 1.00 0.00 C ATOM 560 O CYS A 34 -30.823 -6.398 -7.835 1.00 0.00 O ATOM 561 CB CYS A 34 -30.266 -5.033 -10.832 1.00 0.00 C ATOM 562 SG CYS A 34 -29.645 -6.358 -11.881 1.00 0.00 S ATOM 0 H CYS A 34 -31.596 -3.473 -9.561 1.00 0.00 H new ATOM 0 HA CYS A 34 -32.206 -6.000 -10.621 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -30.591 -4.191 -11.443 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -29.472 -4.666 -10.181 1.00 0.00 H new ATOM 567 N THR A 35 -30.669 -7.815 -9.498 1.00 0.00 N ATOM 568 CA THR A 35 -30.199 -8.892 -8.580 1.00 0.00 C ATOM 569 C THR A 35 -29.058 -9.696 -9.214 1.00 0.00 C ATOM 570 O THR A 35 -28.631 -10.700 -8.677 1.00 0.00 O ATOM 571 CB THR A 35 -31.425 -9.782 -8.360 1.00 0.00 C ATOM 572 OG1 THR A 35 -31.970 -10.152 -9.618 1.00 0.00 O ATOM 573 CG2 THR A 35 -32.476 -9.017 -7.553 1.00 0.00 C ATOM 0 H THR A 35 -30.747 -8.081 -10.480 1.00 0.00 H new ATOM 0 HA THR A 35 -29.807 -8.488 -7.647 1.00 0.00 H new ATOM 0 HB THR A 35 -31.131 -10.677 -7.812 1.00 0.00 H new ATOM 0 HG1 THR A 35 -32.754 -10.723 -9.480 1.00 0.00 H new ATOM 0 HG21 THR A 35 -33.348 -9.652 -7.397 1.00 0.00 H new ATOM 0 HG22 THR A 35 -32.057 -8.732 -6.588 1.00 0.00 H new ATOM 0 HG23 THR A 35 -32.772 -8.121 -8.098 1.00 0.00 H new ATOM 581 N CYS A 36 -28.552 -9.272 -10.341 1.00 0.00 N ATOM 582 CA CYS A 36 -27.434 -10.033 -10.971 1.00 0.00 C ATOM 583 C CYS A 36 -26.316 -10.245 -9.934 1.00 0.00 C ATOM 584 O CYS A 36 -26.452 -9.871 -8.784 1.00 0.00 O ATOM 585 CB CYS A 36 -26.959 -9.170 -12.138 1.00 0.00 C ATOM 586 SG CYS A 36 -26.114 -7.716 -11.503 1.00 0.00 S ATOM 0 H CYS A 36 -28.860 -8.442 -10.848 1.00 0.00 H new ATOM 0 HA CYS A 36 -27.737 -11.020 -11.320 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -26.288 -9.743 -12.778 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -27.808 -8.871 -12.752 1.00 0.00 H new ATOM 591 N GLU A 37 -25.222 -10.853 -10.316 1.00 0.00 N ATOM 592 CA GLU A 37 -24.124 -11.099 -9.324 1.00 0.00 C ATOM 593 C GLU A 37 -23.180 -9.895 -9.211 1.00 0.00 C ATOM 594 O GLU A 37 -22.264 -9.890 -8.412 1.00 0.00 O ATOM 595 CB GLU A 37 -23.374 -12.318 -9.864 1.00 0.00 C ATOM 596 CG GLU A 37 -22.501 -11.901 -11.049 1.00 0.00 C ATOM 597 CD GLU A 37 -22.400 -13.060 -12.042 1.00 0.00 C ATOM 598 OE1 GLU A 37 -22.245 -14.185 -11.596 1.00 0.00 O ATOM 599 OE2 GLU A 37 -22.480 -12.803 -13.232 1.00 0.00 O ATOM 0 H GLU A 37 -25.039 -11.188 -11.262 1.00 0.00 H new ATOM 0 HA GLU A 37 -24.522 -11.261 -8.322 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -22.755 -12.754 -9.079 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -24.083 -13.086 -10.174 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -22.928 -11.025 -11.538 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -21.507 -11.619 -10.701 1.00 0.00 H new ATOM 606 N LYS A 38 -23.404 -8.871 -9.981 1.00 0.00 N ATOM 607 CA LYS A 38 -22.530 -7.663 -9.900 1.00 0.00 C ATOM 608 C LYS A 38 -23.256 -6.598 -9.092 1.00 0.00 C ATOM 609 O LYS A 38 -22.667 -5.666 -8.580 1.00 0.00 O ATOM 610 CB LYS A 38 -22.339 -7.209 -11.348 1.00 0.00 C ATOM 611 CG LYS A 38 -20.861 -6.915 -11.604 1.00 0.00 C ATOM 612 CD LYS A 38 -20.372 -7.749 -12.790 1.00 0.00 C ATOM 613 CE LYS A 38 -18.988 -8.321 -12.478 1.00 0.00 C ATOM 614 NZ LYS A 38 -18.047 -7.189 -12.698 1.00 0.00 N ATOM 0 H LYS A 38 -24.157 -8.815 -10.667 1.00 0.00 H new ATOM 0 HA LYS A 38 -21.571 -7.855 -9.419 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -22.690 -7.983 -12.031 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -22.936 -6.318 -11.542 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -20.721 -5.854 -11.810 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -20.274 -7.148 -10.716 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -21.074 -8.558 -12.993 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -20.328 -7.132 -13.688 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -18.934 -8.686 -11.452 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -18.752 -9.163 -13.129 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -17.452 -7.389 -13.527 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -18.587 -6.315 -12.862 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -17.444 -7.071 -11.859 1.00 0.00 H new ATOM 628 N CYS A 39 -24.539 -6.760 -8.955 1.00 0.00 N ATOM 629 CA CYS A 39 -25.343 -5.806 -8.164 1.00 0.00 C ATOM 630 C CYS A 39 -25.334 -6.293 -6.720 1.00 0.00 C ATOM 631 O CYS A 39 -25.228 -5.525 -5.785 1.00 0.00 O ATOM 632 CB CYS A 39 -26.742 -5.896 -8.756 1.00 0.00 C ATOM 633 SG CYS A 39 -26.994 -4.552 -9.938 1.00 0.00 S ATOM 0 H CYS A 39 -25.069 -7.528 -9.367 1.00 0.00 H new ATOM 0 HA CYS A 39 -24.974 -4.781 -8.187 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -26.876 -6.858 -9.251 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -27.487 -5.839 -7.962 1.00 0.00 H new ATOM 638 N ARG A 40 -25.410 -7.589 -6.544 1.00 0.00 N ATOM 639 CA ARG A 40 -25.366 -8.157 -5.172 1.00 0.00 C ATOM 640 C ARG A 40 -23.922 -8.108 -4.688 1.00 0.00 C ATOM 641 O ARG A 40 -23.643 -7.946 -3.516 1.00 0.00 O ATOM 642 CB ARG A 40 -25.840 -9.605 -5.321 1.00 0.00 C ATOM 643 CG ARG A 40 -27.367 -9.656 -5.260 1.00 0.00 C ATOM 644 CD ARG A 40 -27.853 -10.999 -5.806 1.00 0.00 C ATOM 645 NE ARG A 40 -27.339 -12.014 -4.846 1.00 0.00 N ATOM 646 CZ ARG A 40 -28.009 -13.116 -4.640 1.00 0.00 C ATOM 647 NH1 ARG A 40 -29.202 -13.065 -4.115 1.00 0.00 N ATOM 648 NH2 ARG A 40 -27.487 -14.267 -4.962 1.00 0.00 N ATOM 0 H ARG A 40 -25.501 -8.274 -7.294 1.00 0.00 H new ATOM 0 HA ARG A 40 -25.985 -7.616 -4.456 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -25.490 -10.017 -6.268 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -25.414 -10.221 -4.529 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -27.705 -9.525 -4.232 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -27.793 -8.839 -5.842 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -28.941 -11.030 -5.868 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -27.471 -11.178 -6.811 1.00 0.00 H new ATOM 0 HE ARG A 40 -26.464 -11.849 -4.349 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -29.611 -12.165 -3.866 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -29.726 -13.925 -3.954 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -26.555 -14.307 -5.375 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -28.011 -15.127 -4.801 1.00 0.00 H new ATOM 662 N LEU A 41 -23.003 -8.228 -5.605 1.00 0.00 N ATOM 663 CA LEU A 41 -21.560 -8.169 -5.244 1.00 0.00 C ATOM 664 C LEU A 41 -21.195 -6.729 -4.885 1.00 0.00 C ATOM 665 O LEU A 41 -20.271 -6.473 -4.139 1.00 0.00 O ATOM 666 CB LEU A 41 -20.832 -8.634 -6.510 1.00 0.00 C ATOM 667 CG LEU A 41 -19.430 -8.029 -6.579 1.00 0.00 C ATOM 668 CD1 LEU A 41 -18.716 -8.222 -5.240 1.00 0.00 C ATOM 669 CD2 LEU A 41 -18.633 -8.724 -7.685 1.00 0.00 C ATOM 0 H LEU A 41 -23.192 -8.366 -6.598 1.00 0.00 H new ATOM 0 HA LEU A 41 -21.297 -8.786 -4.385 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -20.765 -9.722 -6.518 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -21.403 -8.343 -7.392 1.00 0.00 H new ATOM 0 HG LEU A 41 -19.507 -6.963 -6.795 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -17.717 -7.789 -5.295 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -19.283 -7.728 -4.451 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -18.638 -9.287 -5.019 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -17.632 -8.295 -7.737 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -18.560 -9.789 -7.466 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -19.138 -8.584 -8.641 1.00 0.00 H new ATOM 681 N THR A 42 -21.931 -5.791 -5.407 1.00 0.00 N ATOM 682 CA THR A 42 -21.655 -4.361 -5.097 1.00 0.00 C ATOM 683 C THR A 42 -22.239 -4.012 -3.736 1.00 0.00 C ATOM 684 O THR A 42 -21.528 -3.699 -2.802 1.00 0.00 O ATOM 685 CB THR A 42 -22.362 -3.577 -6.193 1.00 0.00 C ATOM 686 OG1 THR A 42 -21.672 -3.755 -7.422 1.00 0.00 O ATOM 687 CG2 THR A 42 -22.383 -2.094 -5.822 1.00 0.00 C ATOM 0 H THR A 42 -22.716 -5.953 -6.038 1.00 0.00 H new ATOM 0 HA THR A 42 -20.589 -4.138 -5.062 1.00 0.00 H new ATOM 0 HB THR A 42 -23.385 -3.937 -6.300 1.00 0.00 H new ATOM 0 HG1 THR A 42 -21.749 -4.689 -7.708 1.00 0.00 H new ATOM 0 HG21 THR A 42 -22.889 -1.530 -6.606 1.00 0.00 H new ATOM 0 HG22 THR A 42 -22.914 -1.962 -4.879 1.00 0.00 H new ATOM 0 HG23 THR A 42 -21.361 -1.731 -5.716 1.00 0.00 H new ATOM 695 N ALA A 43 -23.535 -4.085 -3.616 1.00 0.00 N ATOM 696 CA ALA A 43 -24.180 -3.782 -2.308 1.00 0.00 C ATOM 697 C ALA A 43 -23.366 -4.448 -1.204 1.00 0.00 C ATOM 698 O ALA A 43 -23.299 -3.979 -0.084 1.00 0.00 O ATOM 699 CB ALA A 43 -25.579 -4.395 -2.398 1.00 0.00 C ATOM 0 H ALA A 43 -24.176 -4.341 -4.367 1.00 0.00 H new ATOM 0 HA ALA A 43 -24.234 -2.715 -2.090 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -26.117 -4.212 -1.468 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -26.122 -3.941 -3.227 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -25.496 -5.469 -2.564 1.00 0.00 H new ATOM 705 N ASP A 44 -22.725 -5.533 -1.535 1.00 0.00 N ATOM 706 CA ASP A 44 -21.879 -6.244 -0.543 1.00 0.00 C ATOM 707 C ASP A 44 -20.608 -5.430 -0.299 1.00 0.00 C ATOM 708 O ASP A 44 -20.240 -5.148 0.825 1.00 0.00 O ATOM 709 CB ASP A 44 -21.546 -7.574 -1.216 1.00 0.00 C ATOM 710 CG ASP A 44 -21.047 -8.571 -0.167 1.00 0.00 C ATOM 711 OD1 ASP A 44 -21.146 -8.262 1.009 1.00 0.00 O ATOM 712 OD2 ASP A 44 -20.574 -9.625 -0.558 1.00 0.00 O ATOM 0 H ASP A 44 -22.753 -5.960 -2.461 1.00 0.00 H new ATOM 0 HA ASP A 44 -22.366 -6.387 0.421 1.00 0.00 H new ATOM 0 HB2 ASP A 44 -22.429 -7.970 -1.718 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -20.785 -7.425 -1.982 1.00 0.00 H new ATOM 717 N ARG A 45 -19.940 -5.042 -1.353 1.00 0.00 N ATOM 718 CA ARG A 45 -18.697 -4.233 -1.197 1.00 0.00 C ATOM 719 C ARG A 45 -19.007 -2.934 -0.449 1.00 0.00 C ATOM 720 O ARG A 45 -18.122 -2.259 0.038 1.00 0.00 O ATOM 721 CB ARG A 45 -18.242 -3.929 -2.626 1.00 0.00 C ATOM 722 CG ARG A 45 -16.713 -3.860 -2.671 1.00 0.00 C ATOM 723 CD ARG A 45 -16.229 -4.089 -4.105 1.00 0.00 C ATOM 724 NE ARG A 45 -15.929 -5.545 -4.181 1.00 0.00 N ATOM 725 CZ ARG A 45 -14.755 -5.949 -4.583 1.00 0.00 C ATOM 726 NH1 ARG A 45 -14.510 -6.076 -5.859 1.00 0.00 N ATOM 727 NH2 ARG A 45 -13.825 -6.227 -3.710 1.00 0.00 N ATOM 0 H ARG A 45 -20.202 -5.251 -2.316 1.00 0.00 H new ATOM 0 HA ARG A 45 -17.930 -4.757 -0.626 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -18.602 -4.701 -3.306 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -18.669 -2.984 -2.962 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -16.372 -2.889 -2.313 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -16.286 -4.612 -2.008 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -16.992 -3.805 -4.830 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -15.344 -3.491 -4.323 1.00 0.00 H new ATOM 0 HE ARG A 45 -16.641 -6.227 -3.919 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -15.236 -5.859 -6.542 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -13.592 -6.392 -6.173 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -14.016 -6.129 -2.713 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -12.908 -6.543 -4.025 1.00 0.00 H new ATOM 741 N GLN A 46 -20.259 -2.577 -0.360 1.00 0.00 N ATOM 742 CA GLN A 46 -20.630 -1.319 0.351 1.00 0.00 C ATOM 743 C GLN A 46 -21.093 -1.630 1.777 1.00 0.00 C ATOM 744 O GLN A 46 -21.636 -0.785 2.461 1.00 0.00 O ATOM 745 CB GLN A 46 -21.778 -0.728 -0.468 1.00 0.00 C ATOM 746 CG GLN A 46 -21.702 0.799 -0.426 1.00 0.00 C ATOM 747 CD GLN A 46 -20.996 1.309 -1.683 1.00 0.00 C ATOM 748 OE1 GLN A 46 -21.611 1.919 -2.535 1.00 0.00 O ATOM 749 NE2 GLN A 46 -19.720 1.086 -1.835 1.00 0.00 N ATOM 0 H GLN A 46 -21.042 -3.102 -0.749 1.00 0.00 H new ATOM 0 HA GLN A 46 -19.790 -0.630 0.436 1.00 0.00 H new ATOM 0 HB2 GLN A 46 -21.721 -1.077 -1.499 1.00 0.00 H new ATOM 0 HB3 GLN A 46 -22.735 -1.066 -0.070 1.00 0.00 H new ATOM 0 HG2 GLN A 46 -22.705 1.222 -0.362 1.00 0.00 H new ATOM 0 HG3 GLN A 46 -21.162 1.123 0.464 1.00 0.00 H new ATOM 0 HE21 GLN A 46 -19.203 0.574 -1.120 1.00 0.00 H new ATOM 0 HE22 GLN A 46 -19.239 1.424 -2.669 1.00 0.00 H new ATOM 758 N ARG A 47 -20.881 -2.834 2.233 1.00 0.00 N ATOM 759 CA ARG A 47 -21.312 -3.191 3.616 1.00 0.00 C ATOM 760 C ARG A 47 -20.843 -2.120 4.604 1.00 0.00 C ATOM 761 O ARG A 47 -20.039 -1.269 4.277 1.00 0.00 O ATOM 762 CB ARG A 47 -20.635 -4.530 3.909 1.00 0.00 C ATOM 763 CG ARG A 47 -21.701 -5.617 4.061 1.00 0.00 C ATOM 764 CD ARG A 47 -21.049 -6.911 4.559 1.00 0.00 C ATOM 765 NE ARG A 47 -21.470 -7.953 3.582 1.00 0.00 N ATOM 766 CZ ARG A 47 -22.099 -9.020 3.994 1.00 0.00 C ATOM 767 NH1 ARG A 47 -23.397 -9.004 4.117 1.00 0.00 N ATOM 768 NH2 ARG A 47 -21.428 -10.102 4.284 1.00 0.00 N ATOM 0 H ARG A 47 -20.429 -3.585 1.710 1.00 0.00 H new ATOM 0 HA ARG A 47 -22.396 -3.257 3.710 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -19.950 -4.788 3.101 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -20.041 -4.458 4.820 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -22.469 -5.292 4.763 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -22.196 -5.792 3.105 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -19.964 -6.818 4.594 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -21.381 -7.158 5.567 1.00 0.00 H new ATOM 0 HE ARG A 47 -21.267 -7.833 2.590 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -23.920 -8.158 3.891 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -23.889 -9.837 4.439 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -20.413 -10.113 4.189 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -21.919 -10.936 4.606 1.00 0.00 H new ATOM 782 N VAL A 48 -21.338 -2.153 5.810 1.00 0.00 N ATOM 783 CA VAL A 48 -20.920 -1.134 6.814 1.00 0.00 C ATOM 784 C VAL A 48 -20.536 -1.814 8.132 1.00 0.00 C ATOM 785 O VAL A 48 -21.380 -2.130 8.947 1.00 0.00 O ATOM 786 CB VAL A 48 -22.146 -0.243 7.007 1.00 0.00 C ATOM 787 CG1 VAL A 48 -23.307 -1.082 7.546 1.00 0.00 C ATOM 788 CG2 VAL A 48 -21.817 0.869 8.006 1.00 0.00 C ATOM 0 H VAL A 48 -22.013 -2.841 6.144 1.00 0.00 H new ATOM 0 HA VAL A 48 -20.050 -0.565 6.487 1.00 0.00 H new ATOM 0 HB VAL A 48 -22.428 0.198 6.051 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -24.182 -0.447 7.684 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -23.543 -1.875 6.837 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -23.024 -1.523 8.502 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -22.692 1.505 8.144 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -21.535 0.428 8.962 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -20.990 1.468 7.625 1.00 0.00 H new ATOM 798 N MET A 49 -19.270 -2.042 8.347 1.00 0.00 N ATOM 799 CA MET A 49 -18.835 -2.702 9.613 1.00 0.00 C ATOM 800 C MET A 49 -17.851 -1.805 10.367 1.00 0.00 C ATOM 801 O MET A 49 -17.040 -2.272 11.142 1.00 0.00 O ATOM 802 CB MET A 49 -18.150 -3.994 9.168 1.00 0.00 C ATOM 803 CG MET A 49 -18.034 -4.947 10.359 1.00 0.00 C ATOM 804 SD MET A 49 -18.413 -6.632 9.821 1.00 0.00 S ATOM 805 CE MET A 49 -20.216 -6.475 9.830 1.00 0.00 C ATOM 0 H MET A 49 -18.517 -1.801 7.702 1.00 0.00 H new ATOM 0 HA MET A 49 -19.669 -2.893 10.288 1.00 0.00 H new ATOM 0 HB2 MET A 49 -18.721 -4.464 8.367 1.00 0.00 H new ATOM 0 HB3 MET A 49 -17.161 -3.774 8.767 1.00 0.00 H new ATOM 0 HG2 MET A 49 -17.028 -4.904 10.776 1.00 0.00 H new ATOM 0 HG3 MET A 49 -18.720 -4.643 11.150 1.00 0.00 H new ATOM 0 HE1 MET A 49 -20.666 -7.434 9.575 1.00 0.00 H new ATOM 0 HE2 MET A 49 -20.550 -6.170 10.822 1.00 0.00 H new ATOM 0 HE3 MET A 49 -20.520 -5.726 9.099 1.00 0.00 H new ATOM 815 N ALA A 50 -17.918 -0.520 10.151 1.00 0.00 N ATOM 816 CA ALA A 50 -16.986 0.403 10.858 1.00 0.00 C ATOM 817 C ALA A 50 -17.774 1.392 11.719 1.00 0.00 C ATOM 818 O ALA A 50 -17.251 1.978 12.647 1.00 0.00 O ATOM 819 CB ALA A 50 -16.236 1.138 9.747 1.00 0.00 C ATOM 0 H ALA A 50 -18.577 -0.070 9.516 1.00 0.00 H new ATOM 0 HA ALA A 50 -16.307 -0.128 11.525 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -15.528 1.839 10.188 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -15.697 0.417 9.133 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -16.947 1.683 9.127 1.00 0.00 H new ATOM 825 N LEU A 51 -19.030 1.584 11.420 1.00 0.00 N ATOM 826 CA LEU A 51 -19.850 2.536 12.223 1.00 0.00 C ATOM 827 C LEU A 51 -21.270 1.992 12.402 1.00 0.00 C ATOM 828 O LEU A 51 -21.879 1.502 11.473 1.00 0.00 O ATOM 829 CB LEU A 51 -19.870 3.829 11.406 1.00 0.00 C ATOM 830 CG LEU A 51 -20.689 4.888 12.145 1.00 0.00 C ATOM 831 CD1 LEU A 51 -19.779 5.664 13.097 1.00 0.00 C ATOM 832 CD2 LEU A 51 -21.305 5.853 11.131 1.00 0.00 C ATOM 0 H LEU A 51 -19.524 1.123 10.655 1.00 0.00 H new ATOM 0 HA LEU A 51 -19.442 2.691 13.222 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -18.853 4.187 11.247 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -20.300 3.643 10.422 1.00 0.00 H new ATOM 0 HG LEU A 51 -21.481 4.403 12.715 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -20.363 6.419 13.624 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -19.338 4.977 13.819 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -18.987 6.150 12.528 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -21.889 6.609 11.656 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -20.512 6.338 10.562 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -21.954 5.301 10.451 1.00 0.00 H new ATOM 844 N GLN A 52 -21.801 2.074 13.592 1.00 0.00 N ATOM 845 CA GLN A 52 -23.181 1.561 13.828 1.00 0.00 C ATOM 846 C GLN A 52 -24.043 2.645 14.482 1.00 0.00 C ATOM 847 O GLN A 52 -25.092 2.304 15.004 1.00 0.00 O ATOM 848 CB GLN A 52 -23.005 0.372 14.772 1.00 0.00 C ATOM 849 CG GLN A 52 -22.454 -0.823 13.990 1.00 0.00 C ATOM 850 CD GLN A 52 -23.420 -2.002 14.114 1.00 0.00 C ATOM 851 OE1 GLN A 52 -23.798 -2.601 13.126 1.00 0.00 O ATOM 852 NE2 GLN A 52 -23.840 -2.366 15.295 1.00 0.00 N ATOM 853 OXT GLN A 52 -23.640 3.796 14.449 1.00 0.00 O ATOM 0 H GLN A 52 -21.340 2.473 14.410 1.00 0.00 H new ATOM 0 HA GLN A 52 -23.680 1.275 12.902 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -22.325 0.635 15.582 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -23.960 0.112 15.229 1.00 0.00 H new ATOM 0 HG2 GLN A 52 -22.322 -0.556 12.942 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -21.472 -1.101 14.374 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -23.524 -1.865 16.125 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -24.484 -3.152 15.387 1.00 0.00 H new TER 862 GLN A 52 HETATM 863 ZN ZN A 53 -27.425 -5.891 -11.724 1.00 0.00 ZN HETATM 864 ZN ZN A 54 -27.129 3.452 -10.307 1.00 0.00 ZN