USER MOD reduce.3.24.130724 H: found=0, std=0, add=412, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 412 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 24 ASN : amide:sc= -0.928! C(o=-1.8!,f=-11!) USER MOD Set 1.2: A 31 GLN : amide:sc= -0.895! C(o=-1.8!,f=-8.4!) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot -105:sc= -0.258 USER MOD Single : A 15 LYS NZ :NH3+ 162:sc= -0.0117 (180deg=-0.157) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 173:sc= -0.109 (180deg=-0.225) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 TYR OH : rot -28:sc= -0.556 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 ASN : amide:sc= -0.273 K(o=-0.27,f=-7.3!) USER MOD Single : A 44 ASN : amide:sc= -1.25 K(o=-1.2,f=-4.6!) USER MOD Single : A 46 LYS NZ :NH3+ -168:sc= 1.24 (180deg=1.22) USER MOD Single : A 47 SER OG : rot 180:sc=5.98e-05 USER MOD Single : A 52 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 54 THR OG1 : rot 84:sc= 0.277 USER MOD ----------------------------------------------------------------- ATOM 25 N PRO A 2 -6.694 6.069 10.324 1.00 1.04 N ATOM 26 CA PRO A 2 -7.405 6.443 9.119 1.00 0.87 C ATOM 27 C PRO A 2 -8.220 5.288 8.542 1.00 0.69 C ATOM 28 O PRO A 2 -7.940 4.125 8.817 1.00 0.76 O ATOM 29 CB PRO A 2 -6.329 6.831 8.125 1.00 0.82 C ATOM 30 CG PRO A 2 -5.018 6.219 8.623 1.00 0.80 C ATOM 31 CD PRO A 2 -5.289 5.807 10.066 1.00 0.92 C ATOM 0 HA PRO A 2 -8.111 7.246 9.333 1.00 0.87 H new ATOM 0 HB2 PRO A 2 -6.573 6.462 7.129 1.00 0.82 H new ATOM 0 HB3 PRO A 2 -6.245 7.915 8.051 1.00 0.82 H new ATOM 0 HG2 PRO A 2 -4.729 5.361 8.016 1.00 0.80 H new ATOM 0 HG3 PRO A 2 -4.201 6.939 8.566 1.00 0.80 H new ATOM 0 HD2 PRO A 2 -5.059 4.752 10.216 1.00 0.92 H new ATOM 0 HD3 PRO A 2 -4.659 6.371 10.753 1.00 0.92 H new ATOM 39 N ASP A 3 -9.178 5.632 7.677 1.00 0.67 N ATOM 40 CA ASP A 3 -10.033 4.692 6.975 1.00 0.54 C ATOM 41 C ASP A 3 -9.379 4.234 5.670 1.00 0.45 C ATOM 42 O ASP A 3 -9.483 3.081 5.261 1.00 0.40 O ATOM 43 CB ASP A 3 -11.391 5.348 6.717 1.00 0.64 C ATOM 44 CG ASP A 3 -12.471 4.284 6.630 1.00 2.17 C ATOM 45 OD1 ASP A 3 -12.948 3.889 7.717 1.00 3.42 O ATOM 46 OD2 ASP A 3 -12.791 3.885 5.493 1.00 3.20 O ATOM 0 H ASP A 3 -9.380 6.604 7.444 1.00 0.67 H new ATOM 0 HA ASP A 3 -10.180 3.804 7.590 1.00 0.54 H new ATOM 0 HB2 ASP A 3 -11.624 6.050 7.518 1.00 0.64 H new ATOM 0 HB3 ASP A 3 -11.358 5.921 5.790 1.00 0.64 H new ATOM 51 N PHE A 4 -8.611 5.132 5.040 1.00 0.55 N ATOM 52 CA PHE A 4 -7.902 4.794 3.815 1.00 0.61 C ATOM 53 C PHE A 4 -6.988 3.592 4.029 1.00 0.58 C ATOM 54 O PHE A 4 -6.664 2.883 3.088 1.00 0.63 O ATOM 55 CB PHE A 4 -7.092 5.974 3.272 1.00 0.71 C ATOM 56 CG PHE A 4 -5.869 6.339 4.096 1.00 0.73 C ATOM 57 CD1 PHE A 4 -4.697 5.564 4.036 1.00 0.75 C ATOM 58 CD2 PHE A 4 -5.911 7.444 4.963 1.00 0.76 C ATOM 59 CE1 PHE A 4 -3.633 5.796 4.920 1.00 0.83 C ATOM 60 CE2 PHE A 4 -4.809 7.730 5.792 1.00 0.84 C ATOM 61 CZ PHE A 4 -3.678 6.899 5.783 1.00 0.90 C ATOM 0 H PHE A 4 -8.470 6.090 5.361 1.00 0.55 H new ATOM 0 HA PHE A 4 -8.660 4.540 3.074 1.00 0.61 H new ATOM 0 HB2 PHE A 4 -6.772 5.741 2.256 1.00 0.71 H new ATOM 0 HB3 PHE A 4 -7.744 6.846 3.209 1.00 0.71 H new ATOM 0 HD1 PHE A 4 -4.615 4.779 3.299 1.00 0.75 H new ATOM 0 HD2 PHE A 4 -6.788 8.074 4.994 1.00 0.76 H new ATOM 0 HE1 PHE A 4 -2.784 5.128 4.935 1.00 0.83 H new ATOM 0 HE2 PHE A 4 -4.834 8.594 6.439 1.00 0.84 H new ATOM 0 HZ PHE A 4 -2.846 7.109 6.439 1.00 0.90 H new ATOM 71 N CYS A 5 -6.514 3.367 5.257 1.00 0.60 N ATOM 72 CA CYS A 5 -5.632 2.242 5.520 1.00 0.71 C ATOM 73 C CYS A 5 -6.268 0.942 5.038 1.00 0.69 C ATOM 74 O CYS A 5 -5.558 0.033 4.638 1.00 1.14 O ATOM 75 CB CYS A 5 -5.201 2.200 6.991 1.00 0.88 C ATOM 76 SG CYS A 5 -3.414 2.416 7.172 1.00 1.58 S ATOM 0 H CYS A 5 -6.726 3.944 6.071 1.00 0.60 H new ATOM 0 HA CYS A 5 -4.713 2.373 4.948 1.00 0.71 H new ATOM 0 HB2 CYS A 5 -5.720 2.983 7.545 1.00 0.88 H new ATOM 0 HB3 CYS A 5 -5.499 1.248 7.430 1.00 0.88 H new ATOM 81 N LEU A 6 -7.602 0.866 5.000 1.00 0.38 N ATOM 82 CA LEU A 6 -8.309 -0.311 4.526 1.00 0.39 C ATOM 83 C LEU A 6 -8.559 -0.265 3.002 1.00 0.38 C ATOM 84 O LEU A 6 -9.481 -0.924 2.526 1.00 0.55 O ATOM 85 CB LEU A 6 -9.606 -0.471 5.342 1.00 0.43 C ATOM 86 CG LEU A 6 -9.407 -0.264 6.870 1.00 0.52 C ATOM 87 CD1 LEU A 6 -9.908 1.106 7.350 1.00 0.56 C ATOM 88 CD2 LEU A 6 -10.061 -1.350 7.735 1.00 0.68 C ATOM 0 H LEU A 6 -8.216 1.624 5.299 1.00 0.38 H new ATOM 0 HA LEU A 6 -7.689 -1.194 4.682 1.00 0.39 H new ATOM 0 HB2 LEU A 6 -10.344 0.244 4.980 1.00 0.43 H new ATOM 0 HB3 LEU A 6 -10.015 -1.467 5.168 1.00 0.43 H new ATOM 0 HG LEU A 6 -8.327 -0.327 7.001 1.00 0.52 H new ATOM 0 HD11 LEU A 6 -9.745 1.197 8.424 1.00 0.56 H new ATOM 0 HD12 LEU A 6 -9.363 1.895 6.832 1.00 0.56 H new ATOM 0 HD13 LEU A 6 -10.973 1.200 7.136 1.00 0.56 H new ATOM 0 HD21 LEU A 6 -9.878 -1.136 8.788 1.00 0.68 H new ATOM 0 HD22 LEU A 6 -11.135 -1.366 7.549 1.00 0.68 H new ATOM 0 HD23 LEU A 6 -9.635 -2.321 7.483 1.00 0.68 H new ATOM 100 N GLU A 7 -7.756 0.479 2.225 1.00 0.49 N ATOM 101 CA GLU A 7 -7.926 0.617 0.777 1.00 0.52 C ATOM 102 C GLU A 7 -7.201 -0.502 0.025 1.00 0.49 C ATOM 103 O GLU A 7 -6.178 -0.992 0.504 1.00 0.54 O ATOM 104 CB GLU A 7 -7.374 1.967 0.304 1.00 0.70 C ATOM 105 CG GLU A 7 -8.290 3.112 0.735 1.00 1.56 C ATOM 106 CD GLU A 7 -9.468 3.352 -0.200 1.00 2.99 C ATOM 107 OE1 GLU A 7 -9.254 3.248 -1.429 1.00 3.34 O ATOM 108 OE2 GLU A 7 -10.547 3.684 0.331 1.00 4.44 O ATOM 0 H GLU A 7 -6.963 1.006 2.592 1.00 0.49 H new ATOM 0 HA GLU A 7 -8.993 0.555 0.565 1.00 0.52 H new ATOM 0 HB2 GLU A 7 -6.376 2.120 0.714 1.00 0.70 H new ATOM 0 HB3 GLU A 7 -7.275 1.964 -0.782 1.00 0.70 H new ATOM 0 HG2 GLU A 7 -8.670 2.902 1.735 1.00 1.56 H new ATOM 0 HG3 GLU A 7 -7.702 4.027 0.803 1.00 1.56 H new ATOM 115 N PRO A 8 -7.680 -0.883 -1.168 1.00 0.54 N ATOM 116 CA PRO A 8 -7.039 -1.910 -1.964 1.00 0.56 C ATOM 117 C PRO A 8 -5.748 -1.397 -2.622 1.00 0.54 C ATOM 118 O PRO A 8 -5.597 -0.197 -2.862 1.00 0.58 O ATOM 119 CB PRO A 8 -8.079 -2.351 -2.997 1.00 0.65 C ATOM 120 CG PRO A 8 -9.094 -1.207 -3.072 1.00 0.57 C ATOM 121 CD PRO A 8 -8.880 -0.374 -1.808 1.00 0.64 C ATOM 0 HA PRO A 8 -6.725 -2.751 -1.347 1.00 0.56 H new ATOM 0 HB2 PRO A 8 -7.616 -2.529 -3.968 1.00 0.65 H new ATOM 0 HB3 PRO A 8 -8.559 -3.282 -2.697 1.00 0.65 H new ATOM 0 HG2 PRO A 8 -8.939 -0.605 -3.967 1.00 0.57 H new ATOM 0 HG3 PRO A 8 -10.113 -1.591 -3.119 1.00 0.57 H new ATOM 0 HD2 PRO A 8 -8.768 0.682 -2.055 1.00 0.64 H new ATOM 0 HD3 PRO A 8 -9.738 -0.456 -1.141 1.00 0.64 H new ATOM 129 N PRO A 9 -4.814 -2.306 -2.943 1.00 0.53 N ATOM 130 CA PRO A 9 -3.554 -1.966 -3.574 1.00 0.56 C ATOM 131 C PRO A 9 -3.768 -1.626 -5.055 1.00 0.60 C ATOM 132 O PRO A 9 -3.724 -2.494 -5.924 1.00 0.79 O ATOM 133 CB PRO A 9 -2.669 -3.192 -3.372 1.00 0.59 C ATOM 134 CG PRO A 9 -3.602 -4.369 -3.134 1.00 0.63 C ATOM 135 CD PRO A 9 -4.915 -3.736 -2.686 1.00 0.53 C ATOM 0 HA PRO A 9 -3.089 -1.080 -3.143 1.00 0.56 H new ATOM 0 HB2 PRO A 9 -2.042 -3.365 -4.247 1.00 0.59 H new ATOM 0 HB3 PRO A 9 -2.000 -3.051 -2.523 1.00 0.59 H new ATOM 0 HG2 PRO A 9 -3.736 -4.958 -4.041 1.00 0.63 H new ATOM 0 HG3 PRO A 9 -3.206 -5.041 -2.373 1.00 0.63 H new ATOM 0 HD2 PRO A 9 -5.755 -4.166 -3.231 1.00 0.53 H new ATOM 0 HD3 PRO A 9 -5.092 -3.925 -1.627 1.00 0.53 H new ATOM 143 N TYR A 10 -4.007 -0.346 -5.344 1.00 0.51 N ATOM 144 CA TYR A 10 -4.305 0.131 -6.687 1.00 0.55 C ATOM 145 C TYR A 10 -3.028 0.382 -7.489 1.00 0.55 C ATOM 146 O TYR A 10 -2.301 1.322 -7.177 1.00 0.65 O ATOM 147 CB TYR A 10 -5.102 1.432 -6.572 1.00 0.65 C ATOM 148 CG TYR A 10 -5.626 1.946 -7.894 1.00 1.10 C ATOM 149 CD1 TYR A 10 -6.541 1.160 -8.618 1.00 1.97 C ATOM 150 CD2 TYR A 10 -5.228 3.199 -8.397 1.00 1.03 C ATOM 151 CE1 TYR A 10 -7.046 1.617 -9.845 1.00 2.54 C ATOM 152 CE2 TYR A 10 -5.802 3.691 -9.582 1.00 1.60 C ATOM 153 CZ TYR A 10 -6.687 2.885 -10.323 1.00 2.29 C ATOM 154 OH TYR A 10 -7.166 3.306 -11.526 1.00 2.90 O ATOM 0 H TYR A 10 -3.998 0.393 -4.641 1.00 0.51 H new ATOM 0 HA TYR A 10 -4.881 -0.631 -7.212 1.00 0.55 H new ATOM 0 HB2 TYR A 10 -5.942 1.274 -5.896 1.00 0.65 H new ATOM 0 HB3 TYR A 10 -4.469 2.196 -6.121 1.00 0.65 H new ATOM 0 HD1 TYR A 10 -6.855 0.203 -8.229 1.00 1.97 H new ATOM 0 HD2 TYR A 10 -4.484 3.781 -7.874 1.00 1.03 H new ATOM 0 HE1 TYR A 10 -7.712 0.991 -10.421 1.00 2.54 H new ATOM 0 HE2 TYR A 10 -5.564 4.687 -9.924 1.00 1.60 H new ATOM 0 HH TYR A 10 -6.827 4.206 -11.716 1.00 2.90 H new ATOM 164 N THR A 11 -2.764 -0.403 -8.543 1.00 0.53 N ATOM 165 CA THR A 11 -1.529 -0.230 -9.307 1.00 0.50 C ATOM 166 C THR A 11 -1.583 1.073 -10.080 1.00 0.52 C ATOM 167 O THR A 11 -0.567 1.749 -10.222 1.00 0.58 O ATOM 168 CB THR A 11 -1.223 -1.480 -10.158 1.00 0.57 C ATOM 169 OG1 THR A 11 -0.588 -2.327 -9.244 1.00 0.69 O ATOM 170 CG2 THR A 11 -0.263 -1.361 -11.354 1.00 0.58 C ATOM 0 H THR A 11 -3.376 -1.147 -8.878 1.00 0.53 H new ATOM 0 HA THR A 11 -0.677 -0.144 -8.633 1.00 0.50 H new ATOM 0 HB THR A 11 -2.165 -1.782 -10.616 1.00 0.57 H new ATOM 0 HG1 THR A 11 0.373 -2.350 -9.433 1.00 0.69 H new ATOM 0 HG21 THR A 11 -0.163 -2.332 -11.838 1.00 0.58 H new ATOM 0 HG22 THR A 11 -0.659 -0.639 -12.068 1.00 0.58 H new ATOM 0 HG23 THR A 11 0.714 -1.027 -11.005 1.00 0.58 H new ATOM 178 N GLY A 12 -2.773 1.427 -10.549 1.00 0.58 N ATOM 179 CA GLY A 12 -2.965 2.596 -11.370 1.00 0.71 C ATOM 180 C GLY A 12 -2.819 2.230 -12.841 1.00 0.66 C ATOM 181 O GLY A 12 -2.219 1.205 -13.170 1.00 0.72 O ATOM 0 H GLY A 12 -3.629 0.904 -10.365 1.00 0.58 H new ATOM 0 HA2 GLY A 12 -3.953 3.019 -11.189 1.00 0.71 H new ATOM 0 HA3 GLY A 12 -2.236 3.361 -11.103 1.00 0.71 H new ATOM 185 N PRO A 13 -3.371 3.060 -13.737 1.00 0.72 N ATOM 186 CA PRO A 13 -3.305 2.855 -15.172 1.00 0.83 C ATOM 187 C PRO A 13 -1.911 3.237 -15.683 1.00 0.86 C ATOM 188 O PRO A 13 -1.764 4.123 -16.522 1.00 1.55 O ATOM 189 CB PRO A 13 -4.437 3.718 -15.745 1.00 1.06 C ATOM 190 CG PRO A 13 -4.680 4.814 -14.702 1.00 1.14 C ATOM 191 CD PRO A 13 -4.107 4.265 -13.398 1.00 0.85 C ATOM 0 HA PRO A 13 -3.442 1.818 -15.479 1.00 0.83 H new ATOM 0 HB2 PRO A 13 -4.156 4.146 -16.707 1.00 1.06 H new ATOM 0 HB3 PRO A 13 -5.337 3.126 -15.910 1.00 1.06 H new ATOM 0 HG2 PRO A 13 -4.188 5.744 -14.987 1.00 1.14 H new ATOM 0 HG3 PRO A 13 -5.743 5.033 -14.603 1.00 1.14 H new ATOM 0 HD2 PRO A 13 -3.453 4.997 -12.925 1.00 0.85 H new ATOM 0 HD3 PRO A 13 -4.904 4.044 -12.688 1.00 0.85 H new ATOM 199 N CYS A 14 -0.881 2.565 -15.163 1.00 0.79 N ATOM 200 CA CYS A 14 0.517 2.783 -15.505 1.00 0.72 C ATOM 201 C CYS A 14 1.096 1.448 -15.963 1.00 0.93 C ATOM 202 O CYS A 14 0.488 0.398 -15.758 1.00 1.51 O ATOM 203 CB CYS A 14 1.289 3.323 -14.290 1.00 0.85 C ATOM 204 SG CYS A 14 0.554 4.760 -13.460 1.00 1.38 S ATOM 0 H CYS A 14 -1.008 1.829 -14.468 1.00 0.79 H new ATOM 0 HA CYS A 14 0.603 3.523 -16.301 1.00 0.72 H new ATOM 0 HB2 CYS A 14 1.390 2.519 -13.561 1.00 0.85 H new ATOM 0 HB3 CYS A 14 2.296 3.589 -14.612 1.00 0.85 H new ATOM 209 N LYS A 15 2.279 1.485 -16.582 1.00 0.78 N ATOM 210 CA LYS A 15 2.960 0.296 -17.086 1.00 0.94 C ATOM 211 C LYS A 15 4.163 -0.087 -16.222 1.00 0.96 C ATOM 212 O LYS A 15 4.558 -1.256 -16.217 1.00 2.10 O ATOM 213 CB LYS A 15 3.392 0.517 -18.544 1.00 1.26 C ATOM 214 CG LYS A 15 2.763 -0.525 -19.480 1.00 2.03 C ATOM 215 CD LYS A 15 3.623 -0.697 -20.741 1.00 2.96 C ATOM 216 CE LYS A 15 4.630 -1.848 -20.589 1.00 4.54 C ATOM 217 NZ LYS A 15 3.967 -3.171 -20.585 1.00 5.18 N ATOM 0 H LYS A 15 2.793 2.350 -16.747 1.00 0.78 H new ATOM 0 HA LYS A 15 2.255 -0.534 -17.040 1.00 0.94 H new ATOM 0 HB2 LYS A 15 3.101 1.518 -18.863 1.00 1.26 H new ATOM 0 HB3 LYS A 15 4.478 0.463 -18.615 1.00 1.26 H new ATOM 0 HG2 LYS A 15 2.670 -1.480 -18.962 1.00 2.03 H new ATOM 0 HG3 LYS A 15 1.756 -0.213 -19.758 1.00 2.03 H new ATOM 0 HD2 LYS A 15 2.978 -0.889 -21.598 1.00 2.96 H new ATOM 0 HD3 LYS A 15 4.158 0.230 -20.946 1.00 2.96 H new ATOM 0 HE2 LYS A 15 5.352 -1.807 -21.404 1.00 4.54 H new ATOM 0 HE3 LYS A 15 5.189 -1.720 -19.662 1.00 4.54 H new ATOM 0 HZ1 LYS A 15 4.669 -3.912 -20.787 1.00 5.18 H new ATOM 0 HZ2 LYS A 15 3.541 -3.343 -19.652 1.00 5.18 H new ATOM 0 HZ3 LYS A 15 3.225 -3.190 -21.313 1.00 5.18 H new ATOM 231 N ALA A 16 4.751 0.892 -15.524 1.00 0.90 N ATOM 232 CA ALA A 16 5.841 0.664 -14.584 1.00 0.86 C ATOM 233 C ALA A 16 5.374 -0.268 -13.463 1.00 0.86 C ATOM 234 O ALA A 16 4.180 -0.550 -13.354 1.00 0.91 O ATOM 235 CB ALA A 16 6.333 2.009 -14.041 1.00 0.88 C ATOM 0 H ALA A 16 4.477 1.871 -15.601 1.00 0.90 H new ATOM 0 HA ALA A 16 6.676 0.178 -15.088 1.00 0.86 H new ATOM 0 HB1 ALA A 16 7.148 1.841 -13.338 1.00 0.88 H new ATOM 0 HB2 ALA A 16 6.687 2.627 -14.866 1.00 0.88 H new ATOM 0 HB3 ALA A 16 5.514 2.518 -13.532 1.00 0.88 H new ATOM 241 N ARG A 17 6.313 -0.824 -12.690 1.00 0.83 N ATOM 242 CA ARG A 17 6.022 -1.764 -11.624 1.00 0.82 C ATOM 243 C ARG A 17 6.976 -1.473 -10.469 1.00 0.81 C ATOM 244 O ARG A 17 8.179 -1.363 -10.694 1.00 1.36 O ATOM 245 CB ARG A 17 6.215 -3.212 -12.097 1.00 0.84 C ATOM 246 CG ARG A 17 5.895 -3.477 -13.575 1.00 1.34 C ATOM 247 CD ARG A 17 5.205 -4.829 -13.793 1.00 1.69 C ATOM 248 NE ARG A 17 3.766 -4.766 -13.465 1.00 3.22 N ATOM 249 CZ ARG A 17 2.832 -4.095 -14.167 1.00 3.92 C ATOM 250 NH1 ARG A 17 3.162 -3.395 -15.256 1.00 3.37 N ATOM 251 NH2 ARG A 17 1.552 -4.122 -13.779 1.00 5.73 N ATOM 0 H ARG A 17 7.308 -0.625 -12.796 1.00 0.83 H new ATOM 0 HA ARG A 17 4.984 -1.650 -11.312 1.00 0.82 H new ATOM 0 HB2 ARG A 17 7.249 -3.501 -11.911 1.00 0.84 H new ATOM 0 HB3 ARG A 17 5.588 -3.861 -11.486 1.00 0.84 H new ATOM 0 HG2 ARG A 17 5.254 -2.680 -13.953 1.00 1.34 H new ATOM 0 HG3 ARG A 17 6.818 -3.446 -14.154 1.00 1.34 H new ATOM 0 HD2 ARG A 17 5.329 -5.138 -14.831 1.00 1.69 H new ATOM 0 HD3 ARG A 17 5.686 -5.587 -13.175 1.00 1.69 H new ATOM 0 HE ARG A 17 3.453 -5.273 -12.637 1.00 3.22 H new ATOM 0 HH11 ARG A 17 4.133 -3.363 -15.567 1.00 3.37 H new ATOM 0 HH12 ARG A 17 2.443 -2.892 -15.776 1.00 3.37 H new ATOM 0 HH21 ARG A 17 1.281 -4.651 -12.950 1.00 5.73 H new ATOM 0 HH22 ARG A 17 0.847 -3.613 -14.312 1.00 5.73 H new ATOM 265 N ILE A 18 6.449 -1.329 -9.256 1.00 0.42 N ATOM 266 CA ILE A 18 7.182 -0.929 -8.070 1.00 0.44 C ATOM 267 C ILE A 18 6.568 -1.683 -6.899 1.00 0.41 C ATOM 268 O ILE A 18 5.398 -1.495 -6.594 1.00 0.38 O ATOM 269 CB ILE A 18 7.059 0.591 -7.859 1.00 0.46 C ATOM 270 CG1 ILE A 18 7.487 1.364 -9.114 1.00 0.54 C ATOM 271 CG2 ILE A 18 7.897 1.004 -6.643 1.00 0.49 C ATOM 272 CD1 ILE A 18 7.372 2.878 -8.945 1.00 0.65 C ATOM 0 H ILE A 18 5.460 -1.496 -9.071 1.00 0.42 H new ATOM 0 HA ILE A 18 8.243 -1.161 -8.165 1.00 0.44 H new ATOM 0 HB ILE A 18 6.014 0.838 -7.672 1.00 0.46 H new ATOM 0 HG12 ILE A 18 8.518 1.108 -9.359 1.00 0.54 H new ATOM 0 HG13 ILE A 18 6.871 1.049 -9.957 1.00 0.54 H new ATOM 0 HG21 ILE A 18 7.812 2.080 -6.491 1.00 0.49 H new ATOM 0 HG22 ILE A 18 7.534 0.483 -5.757 1.00 0.49 H new ATOM 0 HG23 ILE A 18 8.941 0.743 -6.815 1.00 0.49 H new ATOM 0 HD11 ILE A 18 7.688 3.372 -9.864 1.00 0.65 H new ATOM 0 HD12 ILE A 18 6.337 3.142 -8.728 1.00 0.65 H new ATOM 0 HD13 ILE A 18 8.009 3.202 -8.122 1.00 0.65 H new ATOM 284 N ILE A 19 7.330 -2.545 -6.235 1.00 0.44 N ATOM 285 CA ILE A 19 6.814 -3.303 -5.107 1.00 0.44 C ATOM 286 C ILE A 19 6.544 -2.338 -3.955 1.00 0.46 C ATOM 287 O ILE A 19 7.467 -1.638 -3.535 1.00 0.58 O ATOM 288 CB ILE A 19 7.815 -4.403 -4.733 1.00 0.51 C ATOM 289 CG1 ILE A 19 8.014 -5.391 -5.901 1.00 0.64 C ATOM 290 CG2 ILE A 19 7.365 -5.128 -3.458 1.00 0.52 C ATOM 291 CD1 ILE A 19 6.872 -6.399 -6.045 1.00 0.62 C ATOM 0 H ILE A 19 8.307 -2.735 -6.460 1.00 0.44 H new ATOM 0 HA ILE A 19 5.875 -3.796 -5.358 1.00 0.44 H new ATOM 0 HB ILE A 19 8.779 -3.936 -4.532 1.00 0.51 H new ATOM 0 HG12 ILE A 19 8.112 -4.829 -6.830 1.00 0.64 H new ATOM 0 HG13 ILE A 19 8.949 -5.931 -5.755 1.00 0.64 H new ATOM 0 HG21 ILE A 19 8.087 -5.905 -3.207 1.00 0.52 H new ATOM 0 HG22 ILE A 19 7.301 -4.414 -2.637 1.00 0.52 H new ATOM 0 HG23 ILE A 19 6.387 -5.581 -3.623 1.00 0.52 H new ATOM 0 HD11 ILE A 19 7.076 -7.063 -6.885 1.00 0.62 H new ATOM 0 HD12 ILE A 19 6.788 -6.986 -5.131 1.00 0.62 H new ATOM 0 HD13 ILE A 19 5.937 -5.867 -6.222 1.00 0.62 H new ATOM 303 N ARG A 20 5.297 -2.259 -3.482 1.00 0.45 N ATOM 304 CA ARG A 20 4.852 -1.419 -2.382 1.00 0.46 C ATOM 305 C ARG A 20 4.045 -2.249 -1.395 1.00 0.52 C ATOM 306 O ARG A 20 3.875 -3.447 -1.601 1.00 0.55 O ATOM 307 CB ARG A 20 3.992 -0.262 -2.903 1.00 0.44 C ATOM 308 CG ARG A 20 4.786 0.773 -3.698 1.00 0.43 C ATOM 309 CD ARG A 20 5.860 1.415 -2.807 1.00 0.53 C ATOM 310 NE ARG A 20 7.192 0.976 -3.224 1.00 2.19 N ATOM 311 CZ ARG A 20 8.342 1.631 -3.053 1.00 2.94 C ATOM 312 NH1 ARG A 20 8.355 2.764 -2.345 1.00 2.68 N ATOM 313 NH2 ARG A 20 9.461 1.143 -3.596 1.00 4.60 N ATOM 0 H ARG A 20 4.537 -2.810 -3.881 1.00 0.45 H new ATOM 0 HA ARG A 20 5.729 -1.008 -1.882 1.00 0.46 H new ATOM 0 HB2 ARG A 20 3.199 -0.664 -3.534 1.00 0.44 H new ATOM 0 HB3 ARG A 20 3.509 0.231 -2.059 1.00 0.44 H new ATOM 0 HG2 ARG A 20 5.254 0.299 -4.561 1.00 0.43 H new ATOM 0 HG3 ARG A 20 4.115 1.541 -4.082 1.00 0.43 H new ATOM 0 HD2 ARG A 20 5.792 2.501 -2.868 1.00 0.53 H new ATOM 0 HD3 ARG A 20 5.689 1.143 -1.765 1.00 0.53 H new ATOM 0 HE ARG A 20 7.247 0.073 -3.696 1.00 2.19 H new ATOM 0 HH11 ARG A 20 7.490 3.122 -1.940 1.00 2.68 H new ATOM 0 HH12 ARG A 20 9.230 3.271 -2.210 1.00 2.68 H new ATOM 0 HH21 ARG A 20 9.431 0.278 -4.135 1.00 4.60 H new ATOM 0 HH22 ARG A 20 10.345 1.636 -3.471 1.00 4.60 H new ATOM 327 N TYR A 21 3.595 -1.609 -0.310 1.00 0.54 N ATOM 328 CA TYR A 21 2.934 -2.258 0.806 1.00 0.51 C ATOM 329 C TYR A 21 1.732 -1.447 1.232 1.00 0.48 C ATOM 330 O TYR A 21 1.592 -0.302 0.830 1.00 0.47 O ATOM 331 CB TYR A 21 3.853 -2.335 2.031 1.00 0.47 C ATOM 332 CG TYR A 21 5.216 -2.963 1.847 1.00 0.56 C ATOM 333 CD1 TYR A 21 6.143 -2.417 0.943 1.00 0.58 C ATOM 334 CD2 TYR A 21 5.591 -4.066 2.631 1.00 0.66 C ATOM 335 CE1 TYR A 21 7.296 -3.133 0.604 1.00 0.74 C ATOM 336 CE2 TYR A 21 6.832 -4.688 2.412 1.00 0.78 C ATOM 337 CZ TYR A 21 7.660 -4.253 1.364 1.00 0.82 C ATOM 338 OH TYR A 21 8.822 -4.906 1.097 1.00 0.99 O ATOM 0 H TYR A 21 3.687 -0.600 -0.190 1.00 0.54 H new ATOM 0 HA TYR A 21 2.656 -3.258 0.473 1.00 0.51 H new ATOM 0 HB2 TYR A 21 3.998 -1.322 2.406 1.00 0.47 H new ATOM 0 HB3 TYR A 21 3.330 -2.891 2.809 1.00 0.47 H new ATOM 0 HD1 TYR A 21 5.965 -1.444 0.510 1.00 0.58 H new ATOM 0 HD2 TYR A 21 4.928 -4.435 3.400 1.00 0.66 H new ATOM 0 HE1 TYR A 21 7.901 -2.825 -0.236 1.00 0.74 H new ATOM 0 HE2 TYR A 21 7.149 -5.500 3.049 1.00 0.78 H new ATOM 0 HH TYR A 21 8.924 -5.659 1.716 1.00 0.99 H new ATOM 348 N PHE A 22 0.908 -2.026 2.096 1.00 0.48 N ATOM 349 CA PHE A 22 -0.405 -1.494 2.430 1.00 0.46 C ATOM 350 C PHE A 22 -0.972 -2.231 3.638 1.00 0.53 C ATOM 351 O PHE A 22 -0.672 -3.411 3.836 1.00 0.58 O ATOM 352 CB PHE A 22 -1.356 -1.596 1.225 1.00 0.37 C ATOM 353 CG PHE A 22 -1.810 -2.995 0.841 1.00 0.28 C ATOM 354 CD1 PHE A 22 -0.873 -3.963 0.436 1.00 0.25 C ATOM 355 CD2 PHE A 22 -3.177 -3.334 0.888 1.00 0.37 C ATOM 356 CE1 PHE A 22 -1.294 -5.247 0.057 1.00 0.23 C ATOM 357 CE2 PHE A 22 -3.591 -4.640 0.573 1.00 0.33 C ATOM 358 CZ PHE A 22 -2.649 -5.598 0.160 1.00 0.22 C ATOM 0 H PHE A 22 1.136 -2.889 2.590 1.00 0.48 H new ATOM 0 HA PHE A 22 -0.304 -0.439 2.684 1.00 0.46 H new ATOM 0 HB2 PHE A 22 -2.241 -0.995 1.436 1.00 0.37 H new ATOM 0 HB3 PHE A 22 -0.864 -1.147 0.362 1.00 0.37 H new ATOM 0 HD1 PHE A 22 0.178 -3.716 0.417 1.00 0.25 H new ATOM 0 HD2 PHE A 22 -3.908 -2.589 1.166 1.00 0.37 H new ATOM 0 HE1 PHE A 22 -0.576 -5.964 -0.313 1.00 0.23 H new ATOM 0 HE2 PHE A 22 -4.635 -4.908 0.648 1.00 0.33 H new ATOM 0 HZ PHE A 22 -2.967 -6.602 -0.078 1.00 0.22 H new ATOM 368 N TYR A 23 -1.771 -1.535 4.451 1.00 0.55 N ATOM 369 CA TYR A 23 -2.463 -2.144 5.577 1.00 0.54 C ATOM 370 C TYR A 23 -3.579 -3.042 5.038 1.00 0.61 C ATOM 371 O TYR A 23 -4.700 -2.601 4.802 1.00 1.14 O ATOM 372 CB TYR A 23 -2.976 -1.038 6.511 1.00 0.55 C ATOM 373 CG TYR A 23 -3.790 -1.514 7.701 1.00 0.81 C ATOM 374 CD1 TYR A 23 -3.139 -1.858 8.900 1.00 0.89 C ATOM 375 CD2 TYR A 23 -5.196 -1.586 7.631 1.00 1.17 C ATOM 376 CE1 TYR A 23 -3.887 -2.276 10.014 1.00 1.08 C ATOM 377 CE2 TYR A 23 -5.942 -2.006 8.743 1.00 1.37 C ATOM 378 CZ TYR A 23 -5.286 -2.363 9.930 1.00 1.21 C ATOM 379 OH TYR A 23 -6.011 -2.624 11.054 1.00 1.41 O ATOM 0 H TYR A 23 -1.952 -0.537 4.343 1.00 0.55 H new ATOM 0 HA TYR A 23 -1.794 -2.772 6.166 1.00 0.54 H new ATOM 0 HB2 TYR A 23 -2.120 -0.473 6.881 1.00 0.55 H new ATOM 0 HB3 TYR A 23 -3.586 -0.348 5.928 1.00 0.55 H new ATOM 0 HD1 TYR A 23 -2.062 -1.801 8.964 1.00 0.89 H new ATOM 0 HD2 TYR A 23 -5.702 -1.316 6.716 1.00 1.17 H new ATOM 0 HE1 TYR A 23 -3.385 -2.531 10.936 1.00 1.08 H new ATOM 0 HE2 TYR A 23 -7.019 -2.054 8.685 1.00 1.37 H new ATOM 0 HH TYR A 23 -6.965 -2.651 10.829 1.00 1.41 H new ATOM 389 N ASN A 24 -3.289 -4.322 4.819 1.00 0.24 N ATOM 390 CA ASN A 24 -4.321 -5.230 4.351 1.00 0.28 C ATOM 391 C ASN A 24 -5.212 -5.602 5.520 1.00 0.30 C ATOM 392 O ASN A 24 -4.893 -6.532 6.258 1.00 0.39 O ATOM 393 CB ASN A 24 -3.707 -6.475 3.719 1.00 0.34 C ATOM 394 CG ASN A 24 -4.760 -7.440 3.199 1.00 0.44 C ATOM 395 OD1 ASN A 24 -5.946 -7.143 3.218 1.00 0.51 O ATOM 396 ND2 ASN A 24 -4.359 -8.602 2.702 1.00 0.52 N ATOM 0 H ASN A 24 -2.370 -4.742 4.955 1.00 0.24 H new ATOM 0 HA ASN A 24 -4.916 -4.736 3.583 1.00 0.28 H new ATOM 0 HB2 ASN A 24 -3.053 -6.178 2.899 1.00 0.34 H new ATOM 0 HB3 ASN A 24 -3.084 -6.983 4.455 1.00 0.34 H new ATOM 0 HD21 ASN A 24 -5.043 -9.261 2.329 1.00 0.52 H new ATOM 0 HD22 ASN A 24 -3.367 -8.837 2.692 1.00 0.52 H new ATOM 403 N ALA A 25 -6.366 -4.944 5.642 1.00 0.34 N ATOM 404 CA ALA A 25 -7.361 -5.276 6.654 1.00 0.37 C ATOM 405 C ALA A 25 -7.851 -6.725 6.531 1.00 0.46 C ATOM 406 O ALA A 25 -8.482 -7.233 7.454 1.00 0.51 O ATOM 407 CB ALA A 25 -8.539 -4.295 6.590 1.00 0.44 C ATOM 0 H ALA A 25 -6.634 -4.166 5.040 1.00 0.34 H new ATOM 0 HA ALA A 25 -6.879 -5.184 7.627 1.00 0.37 H new ATOM 0 HB1 ALA A 25 -9.273 -4.557 7.352 1.00 0.44 H new ATOM 0 HB2 ALA A 25 -8.179 -3.282 6.767 1.00 0.44 H new ATOM 0 HB3 ALA A 25 -9.004 -4.348 5.605 1.00 0.44 H new ATOM 413 N LYS A 26 -7.574 -7.392 5.403 1.00 0.52 N ATOM 414 CA LYS A 26 -7.984 -8.772 5.183 1.00 0.66 C ATOM 415 C LYS A 26 -6.968 -9.724 5.827 1.00 0.78 C ATOM 416 O LYS A 26 -7.335 -10.812 6.262 1.00 1.02 O ATOM 417 CB LYS A 26 -8.167 -9.008 3.668 1.00 0.75 C ATOM 418 CG LYS A 26 -9.434 -9.801 3.316 1.00 0.85 C ATOM 419 CD LYS A 26 -9.325 -11.313 3.562 1.00 2.08 C ATOM 420 CE LYS A 26 -8.879 -12.101 2.321 1.00 2.92 C ATOM 421 NZ LYS A 26 -7.529 -11.721 1.861 1.00 4.10 N ATOM 0 H LYS A 26 -7.060 -6.985 4.622 1.00 0.52 H new ATOM 0 HA LYS A 26 -8.943 -8.974 5.660 1.00 0.66 H new ATOM 0 HB2 LYS A 26 -8.200 -8.044 3.160 1.00 0.75 H new ATOM 0 HB3 LYS A 26 -7.297 -9.541 3.284 1.00 0.75 H new ATOM 0 HG2 LYS A 26 -10.267 -9.409 3.900 1.00 0.85 H new ATOM 0 HG3 LYS A 26 -9.674 -9.632 2.266 1.00 0.85 H new ATOM 0 HD2 LYS A 26 -8.617 -11.492 4.371 1.00 2.08 H new ATOM 0 HD3 LYS A 26 -10.292 -11.690 3.895 1.00 2.08 H new ATOM 0 HE2 LYS A 26 -8.895 -13.167 2.547 1.00 2.92 H new ATOM 0 HE3 LYS A 26 -9.593 -11.936 1.514 1.00 2.92 H new ATOM 0 HZ1 LYS A 26 -7.229 -12.361 1.098 1.00 4.10 H new ATOM 0 HZ2 LYS A 26 -7.545 -10.743 1.506 1.00 4.10 H new ATOM 0 HZ3 LYS A 26 -6.860 -11.790 2.654 1.00 4.10 H new ATOM 435 N ALA A 27 -5.690 -9.336 5.873 1.00 0.75 N ATOM 436 CA ALA A 27 -4.637 -10.117 6.516 1.00 0.95 C ATOM 437 C ALA A 27 -4.500 -9.726 7.988 1.00 0.94 C ATOM 438 O ALA A 27 -4.328 -10.589 8.843 1.00 1.18 O ATOM 439 CB ALA A 27 -3.314 -9.925 5.774 1.00 1.01 C ATOM 0 H ALA A 27 -5.358 -8.464 5.461 1.00 0.75 H new ATOM 0 HA ALA A 27 -4.906 -11.172 6.473 1.00 0.95 H new ATOM 0 HB1 ALA A 27 -2.535 -10.511 6.261 1.00 1.01 H new ATOM 0 HB2 ALA A 27 -3.425 -10.256 4.741 1.00 1.01 H new ATOM 0 HB3 ALA A 27 -3.038 -8.871 5.790 1.00 1.01 H new ATOM 445 N GLY A 28 -4.559 -8.422 8.268 1.00 0.84 N ATOM 446 CA GLY A 28 -4.445 -7.851 9.599 1.00 0.98 C ATOM 447 C GLY A 28 -3.042 -7.301 9.872 1.00 0.95 C ATOM 448 O GLY A 28 -2.618 -7.303 11.024 1.00 1.94 O ATOM 0 H GLY A 28 -4.692 -7.716 7.544 1.00 0.84 H new ATOM 0 HA2 GLY A 28 -5.176 -7.051 9.713 1.00 0.98 H new ATOM 0 HA3 GLY A 28 -4.686 -8.612 10.341 1.00 0.98 H new ATOM 452 N LEU A 29 -2.323 -6.824 8.844 1.00 0.39 N ATOM 453 CA LEU A 29 -0.944 -6.332 8.961 1.00 0.37 C ATOM 454 C LEU A 29 -0.474 -5.695 7.646 1.00 0.36 C ATOM 455 O LEU A 29 -1.291 -5.550 6.729 1.00 0.56 O ATOM 456 CB LEU A 29 0.001 -7.458 9.415 1.00 0.75 C ATOM 457 CG LEU A 29 0.015 -8.674 8.467 1.00 1.40 C ATOM 458 CD1 LEU A 29 1.100 -8.556 7.388 1.00 2.65 C ATOM 459 CD2 LEU A 29 0.229 -9.963 9.267 1.00 2.27 C ATOM 0 H LEU A 29 -2.690 -6.769 7.894 1.00 0.39 H new ATOM 0 HA LEU A 29 -0.922 -5.555 9.725 1.00 0.37 H new ATOM 0 HB2 LEU A 29 1.013 -7.061 9.497 1.00 0.75 H new ATOM 0 HB3 LEU A 29 -0.294 -7.788 10.411 1.00 0.75 H new ATOM 0 HG LEU A 29 -0.953 -8.702 7.966 1.00 1.40 H new ATOM 0 HD11 LEU A 29 1.071 -9.436 6.745 1.00 2.65 H new ATOM 0 HD12 LEU A 29 0.922 -7.663 6.789 1.00 2.65 H new ATOM 0 HD13 LEU A 29 2.079 -8.486 7.862 1.00 2.65 H new ATOM 0 HD21 LEU A 29 0.237 -10.816 8.588 1.00 2.27 H new ATOM 0 HD22 LEU A 29 1.181 -9.910 9.794 1.00 2.27 H new ATOM 0 HD23 LEU A 29 -0.579 -10.082 9.989 1.00 2.27 H new ATOM 471 N CYS A 30 0.808 -5.309 7.545 1.00 0.26 N ATOM 472 CA CYS A 30 1.269 -4.607 6.351 1.00 0.23 C ATOM 473 C CYS A 30 1.738 -5.609 5.303 1.00 0.32 C ATOM 474 O CYS A 30 2.619 -6.414 5.592 1.00 0.44 O ATOM 475 CB CYS A 30 2.391 -3.655 6.721 1.00 0.35 C ATOM 476 SG CYS A 30 1.879 -2.384 7.892 1.00 0.47 S ATOM 0 H CYS A 30 1.521 -5.468 8.257 1.00 0.26 H new ATOM 0 HA CYS A 30 0.445 -4.031 5.930 1.00 0.23 H new ATOM 0 HB2 CYS A 30 3.217 -4.224 7.149 1.00 0.35 H new ATOM 0 HB3 CYS A 30 2.768 -3.177 5.817 1.00 0.35 H new ATOM 481 N GLN A 31 1.146 -5.585 4.108 1.00 0.41 N ATOM 482 CA GLN A 31 1.355 -6.621 3.092 1.00 0.57 C ATOM 483 C GLN A 31 2.102 -5.981 1.948 1.00 0.34 C ATOM 484 O GLN A 31 2.386 -4.796 2.034 1.00 0.41 O ATOM 485 CB GLN A 31 0.034 -7.259 2.612 1.00 0.81 C ATOM 486 CG GLN A 31 -0.130 -8.673 3.188 1.00 1.05 C ATOM 487 CD GLN A 31 -1.230 -9.468 2.490 1.00 1.61 C ATOM 488 OE1 GLN A 31 -1.843 -9.009 1.533 1.00 2.32 O ATOM 489 NE2 GLN A 31 -1.544 -10.659 2.985 1.00 2.05 N ATOM 0 H GLN A 31 0.507 -4.846 3.816 1.00 0.41 H new ATOM 0 HA GLN A 31 1.930 -7.441 3.522 1.00 0.57 H new ATOM 0 HB2 GLN A 31 -0.807 -6.637 2.918 1.00 0.81 H new ATOM 0 HB3 GLN A 31 0.020 -7.301 1.523 1.00 0.81 H new ATOM 0 HG2 GLN A 31 0.814 -9.210 3.097 1.00 1.05 H new ATOM 0 HG3 GLN A 31 -0.356 -8.604 4.252 1.00 1.05 H new ATOM 0 HE21 GLN A 31 -1.028 -11.032 3.782 1.00 2.05 H new ATOM 0 HE22 GLN A 31 -2.301 -11.201 2.569 1.00 2.05 H new ATOM 498 N THR A 32 2.430 -6.741 0.903 1.00 0.66 N ATOM 499 CA THR A 32 3.234 -6.257 -0.207 1.00 0.46 C ATOM 500 C THR A 32 2.441 -6.493 -1.492 1.00 0.41 C ATOM 501 O THR A 32 1.578 -7.372 -1.507 1.00 0.50 O ATOM 502 CB THR A 32 4.571 -7.014 -0.235 1.00 0.46 C ATOM 503 OG1 THR A 32 4.415 -8.320 -0.752 1.00 0.41 O ATOM 504 CG2 THR A 32 5.183 -7.166 1.162 1.00 0.88 C ATOM 0 H THR A 32 2.141 -7.715 0.807 1.00 0.66 H new ATOM 0 HA THR A 32 3.453 -5.194 -0.104 1.00 0.46 H new ATOM 0 HB THR A 32 5.225 -6.417 -0.870 1.00 0.46 H new ATOM 0 HG1 THR A 32 5.283 -8.775 -0.758 1.00 0.41 H new ATOM 0 HG21 THR A 32 6.126 -7.707 1.089 1.00 0.88 H new ATOM 0 HG22 THR A 32 5.363 -6.180 1.590 1.00 0.88 H new ATOM 0 HG23 THR A 32 4.496 -7.719 1.802 1.00 0.88 H new ATOM 512 N PHE A 33 2.722 -5.750 -2.562 1.00 0.38 N ATOM 513 CA PHE A 33 2.075 -5.909 -3.856 1.00 0.40 C ATOM 514 C PHE A 33 2.866 -5.110 -4.893 1.00 0.29 C ATOM 515 O PHE A 33 3.678 -4.268 -4.522 1.00 0.31 O ATOM 516 CB PHE A 33 0.630 -5.405 -3.778 1.00 0.51 C ATOM 517 CG PHE A 33 0.532 -3.896 -3.727 1.00 0.47 C ATOM 518 CD1 PHE A 33 0.720 -3.209 -2.517 1.00 0.61 C ATOM 519 CD2 PHE A 33 0.260 -3.175 -4.902 1.00 0.48 C ATOM 520 CE1 PHE A 33 0.476 -1.829 -2.451 1.00 0.67 C ATOM 521 CE2 PHE A 33 0.008 -1.797 -4.839 1.00 0.44 C ATOM 522 CZ PHE A 33 0.106 -1.124 -3.611 1.00 0.51 C ATOM 0 H PHE A 33 3.420 -5.007 -2.549 1.00 0.38 H new ATOM 0 HA PHE A 33 2.055 -6.960 -4.143 1.00 0.40 H new ATOM 0 HB2 PHE A 33 0.076 -5.770 -4.643 1.00 0.51 H new ATOM 0 HB3 PHE A 33 0.152 -5.825 -2.893 1.00 0.51 H new ATOM 0 HD1 PHE A 33 1.052 -3.742 -1.638 1.00 0.61 H new ATOM 0 HD2 PHE A 33 0.245 -3.683 -5.855 1.00 0.48 H new ATOM 0 HE1 PHE A 33 0.572 -1.308 -1.510 1.00 0.67 H new ATOM 0 HE2 PHE A 33 -0.261 -1.255 -5.733 1.00 0.44 H new ATOM 0 HZ PHE A 33 -0.102 -0.066 -3.557 1.00 0.51 H new ATOM 532 N VAL A 34 2.630 -5.348 -6.184 1.00 0.32 N ATOM 533 CA VAL A 34 3.237 -4.577 -7.263 1.00 0.29 C ATOM 534 C VAL A 34 2.346 -3.380 -7.562 1.00 0.34 C ATOM 535 O VAL A 34 1.187 -3.602 -7.887 1.00 0.52 O ATOM 536 CB VAL A 34 3.350 -5.462 -8.513 1.00 0.38 C ATOM 537 CG1 VAL A 34 3.757 -4.613 -9.726 1.00 0.38 C ATOM 538 CG2 VAL A 34 4.356 -6.595 -8.289 1.00 0.46 C ATOM 0 H VAL A 34 2.007 -6.087 -6.510 1.00 0.32 H new ATOM 0 HA VAL A 34 4.231 -4.236 -6.973 1.00 0.29 H new ATOM 0 HB VAL A 34 2.375 -5.909 -8.709 1.00 0.38 H new ATOM 0 HG11 VAL A 34 3.834 -5.250 -10.607 1.00 0.38 H new ATOM 0 HG12 VAL A 34 3.005 -3.843 -9.900 1.00 0.38 H new ATOM 0 HG13 VAL A 34 4.721 -4.142 -9.533 1.00 0.38 H new ATOM 0 HG21 VAL A 34 4.419 -7.209 -9.188 1.00 0.46 H new ATOM 0 HG22 VAL A 34 5.336 -6.173 -8.068 1.00 0.46 H new ATOM 0 HG23 VAL A 34 4.029 -7.211 -7.451 1.00 0.46 H new ATOM 548 N TYR A 35 2.880 -2.156 -7.495 1.00 0.28 N ATOM 549 CA TYR A 35 2.194 -0.893 -7.723 1.00 0.27 C ATOM 550 C TYR A 35 2.758 -0.271 -9.000 1.00 0.24 C ATOM 551 O TYR A 35 3.957 -0.353 -9.226 1.00 0.41 O ATOM 552 CB TYR A 35 2.466 0.021 -6.521 1.00 0.34 C ATOM 553 CG TYR A 35 2.171 1.484 -6.741 1.00 0.33 C ATOM 554 CD1 TYR A 35 0.846 1.947 -6.769 1.00 0.36 C ATOM 555 CD2 TYR A 35 3.232 2.383 -6.947 1.00 0.35 C ATOM 556 CE1 TYR A 35 0.582 3.277 -7.132 1.00 0.38 C ATOM 557 CE2 TYR A 35 2.966 3.738 -7.173 1.00 0.36 C ATOM 558 CZ TYR A 35 1.648 4.152 -7.387 1.00 0.37 C ATOM 559 OH TYR A 35 1.420 5.386 -7.893 1.00 0.44 O ATOM 0 H TYR A 35 3.864 -2.019 -7.265 1.00 0.28 H new ATOM 0 HA TYR A 35 1.119 -1.035 -7.833 1.00 0.27 H new ATOM 0 HB2 TYR A 35 1.871 -0.329 -5.678 1.00 0.34 H new ATOM 0 HB3 TYR A 35 3.513 -0.082 -6.237 1.00 0.34 H new ATOM 0 HD1 TYR A 35 0.034 1.283 -6.512 1.00 0.36 H new ATOM 0 HD2 TYR A 35 4.252 2.028 -6.931 1.00 0.35 H new ATOM 0 HE1 TYR A 35 -0.437 3.625 -7.215 1.00 0.38 H new ATOM 0 HE2 TYR A 35 3.771 4.457 -7.182 1.00 0.36 H new ATOM 0 HH TYR A 35 0.598 5.374 -8.426 1.00 0.44 H new ATOM 569 N GLY A 36 1.921 0.349 -9.830 1.00 0.30 N ATOM 570 CA GLY A 36 2.319 0.967 -11.086 1.00 0.35 C ATOM 571 C GLY A 36 3.474 1.951 -10.919 1.00 0.36 C ATOM 572 O GLY A 36 4.611 1.656 -11.273 1.00 0.60 O ATOM 0 H GLY A 36 0.923 0.436 -9.639 1.00 0.30 H new ATOM 0 HA2 GLY A 36 2.609 0.190 -11.793 1.00 0.35 H new ATOM 0 HA3 GLY A 36 1.464 1.487 -11.517 1.00 0.35 H new ATOM 576 N GLY A 37 3.176 3.146 -10.405 1.00 0.41 N ATOM 577 CA GLY A 37 4.188 4.179 -10.209 1.00 0.54 C ATOM 578 C GLY A 37 3.582 5.571 -10.116 1.00 0.80 C ATOM 579 O GLY A 37 4.083 6.429 -9.393 1.00 1.80 O ATOM 0 H GLY A 37 2.237 3.420 -10.117 1.00 0.41 H new ATOM 0 HA2 GLY A 37 4.748 3.967 -9.298 1.00 0.54 H new ATOM 0 HA3 GLY A 37 4.899 4.149 -11.035 1.00 0.54 H new ATOM 583 N CYS A 38 2.504 5.785 -10.867 1.00 0.56 N ATOM 584 CA CYS A 38 1.768 7.033 -10.945 1.00 0.49 C ATOM 585 C CYS A 38 0.418 6.850 -10.254 1.00 0.48 C ATOM 586 O CYS A 38 -0.063 5.727 -10.105 1.00 0.52 O ATOM 587 CB CYS A 38 1.621 7.497 -12.409 1.00 0.60 C ATOM 588 SG CYS A 38 1.902 6.316 -13.768 1.00 1.27 S ATOM 0 H CYS A 38 2.107 5.058 -11.462 1.00 0.56 H new ATOM 0 HA CYS A 38 2.316 7.822 -10.430 1.00 0.49 H new ATOM 0 HB2 CYS A 38 0.611 7.891 -12.525 1.00 0.60 H new ATOM 0 HB3 CYS A 38 2.308 8.331 -12.556 1.00 0.60 H new ATOM 593 N ARG A 39 -0.177 7.951 -9.781 1.00 0.54 N ATOM 594 CA ARG A 39 -1.471 7.948 -9.101 1.00 0.60 C ATOM 595 C ARG A 39 -1.446 7.057 -7.858 1.00 0.53 C ATOM 596 O ARG A 39 -2.293 6.184 -7.678 1.00 0.64 O ATOM 597 CB ARG A 39 -2.593 7.563 -10.079 1.00 0.71 C ATOM 598 CG ARG A 39 -2.672 8.479 -11.310 1.00 1.06 C ATOM 599 CD ARG A 39 -3.082 9.915 -10.950 1.00 1.74 C ATOM 600 NE ARG A 39 -1.944 10.720 -10.469 1.00 3.27 N ATOM 601 CZ ARG A 39 -2.019 11.768 -9.628 1.00 4.80 C ATOM 602 NH1 ARG A 39 -3.208 12.197 -9.192 1.00 5.23 N ATOM 603 NH2 ARG A 39 -0.900 12.380 -9.221 1.00 6.77 N ATOM 0 H ARG A 39 0.235 8.880 -9.862 1.00 0.54 H new ATOM 0 HA ARG A 39 -1.680 8.959 -8.750 1.00 0.60 H new ATOM 0 HB2 ARG A 39 -2.440 6.536 -10.409 1.00 0.71 H new ATOM 0 HB3 ARG A 39 -3.548 7.590 -9.554 1.00 0.71 H new ATOM 0 HG2 ARG A 39 -1.703 8.496 -11.809 1.00 1.06 H new ATOM 0 HG3 ARG A 39 -3.389 8.067 -12.020 1.00 1.06 H new ATOM 0 HD2 ARG A 39 -3.519 10.395 -11.825 1.00 1.74 H new ATOM 0 HD3 ARG A 39 -3.855 9.888 -10.182 1.00 1.74 H new ATOM 0 HE ARG A 39 -1.017 10.459 -10.804 1.00 3.27 H new ATOM 0 HH11 ARG A 39 -4.062 11.730 -9.497 1.00 5.23 H new ATOM 0 HH12 ARG A 39 -3.261 12.992 -8.555 1.00 5.23 H new ATOM 0 HH21 ARG A 39 0.009 12.052 -9.548 1.00 6.77 H new ATOM 0 HH22 ARG A 39 -0.956 13.174 -8.584 1.00 6.77 H new ATOM 617 N ALA A 40 -0.462 7.298 -6.991 1.00 0.44 N ATOM 618 CA ALA A 40 -0.324 6.558 -5.750 1.00 0.39 C ATOM 619 C ALA A 40 -1.441 6.946 -4.794 1.00 0.44 C ATOM 620 O ALA A 40 -1.824 8.112 -4.701 1.00 0.69 O ATOM 621 CB ALA A 40 1.067 6.760 -5.135 1.00 0.42 C ATOM 0 H ALA A 40 0.255 8.009 -7.134 1.00 0.44 H new ATOM 0 HA ALA A 40 -0.416 5.492 -5.958 1.00 0.39 H new ATOM 0 HB1 ALA A 40 1.140 6.194 -4.207 1.00 0.42 H new ATOM 0 HB2 ALA A 40 1.828 6.412 -5.834 1.00 0.42 H new ATOM 0 HB3 ALA A 40 1.223 7.819 -4.927 1.00 0.42 H new ATOM 627 N LYS A 41 -1.976 5.939 -4.107 1.00 0.36 N ATOM 628 CA LYS A 41 -2.998 6.122 -3.101 1.00 0.40 C ATOM 629 C LYS A 41 -2.322 6.451 -1.772 1.00 0.34 C ATOM 630 O LYS A 41 -1.099 6.508 -1.670 1.00 0.40 O ATOM 631 CB LYS A 41 -3.834 4.841 -3.001 1.00 0.52 C ATOM 632 CG LYS A 41 -4.508 4.479 -4.329 1.00 1.09 C ATOM 633 CD LYS A 41 -5.692 5.406 -4.651 1.00 0.97 C ATOM 634 CE LYS A 41 -6.952 4.559 -4.894 1.00 1.86 C ATOM 635 NZ LYS A 41 -8.130 5.375 -5.248 1.00 2.54 N ATOM 0 H LYS A 41 -1.703 4.965 -4.241 1.00 0.36 H new ATOM 0 HA LYS A 41 -3.663 6.944 -3.365 1.00 0.40 H new ATOM 0 HB2 LYS A 41 -3.195 4.017 -2.684 1.00 0.52 H new ATOM 0 HB3 LYS A 41 -4.596 4.967 -2.232 1.00 0.52 H new ATOM 0 HG2 LYS A 41 -3.775 4.536 -5.134 1.00 1.09 H new ATOM 0 HG3 LYS A 41 -4.857 3.447 -4.288 1.00 1.09 H new ATOM 0 HD2 LYS A 41 -5.860 6.099 -3.827 1.00 0.97 H new ATOM 0 HD3 LYS A 41 -5.469 6.007 -5.533 1.00 0.97 H new ATOM 0 HE2 LYS A 41 -6.756 3.846 -5.695 1.00 1.86 H new ATOM 0 HE3 LYS A 41 -7.173 3.979 -3.998 1.00 1.86 H new ATOM 0 HZ1 LYS A 41 -8.950 4.753 -5.401 1.00 2.54 H new ATOM 0 HZ2 LYS A 41 -8.338 6.039 -4.475 1.00 2.54 H new ATOM 0 HZ3 LYS A 41 -7.934 5.909 -6.119 1.00 2.54 H new ATOM 649 N ARG A 42 -3.143 6.655 -0.746 1.00 0.35 N ATOM 650 CA ARG A 42 -2.670 7.027 0.572 1.00 0.42 C ATOM 651 C ARG A 42 -2.197 5.789 1.335 1.00 0.49 C ATOM 652 O ARG A 42 -1.211 5.831 2.067 1.00 0.62 O ATOM 653 CB ARG A 42 -3.779 7.755 1.334 1.00 0.55 C ATOM 654 CG ARG A 42 -4.580 8.739 0.470 1.00 1.02 C ATOM 655 CD ARG A 42 -5.603 9.532 1.294 1.00 1.53 C ATOM 656 NE ARG A 42 -4.998 10.719 1.919 1.00 2.07 N ATOM 657 CZ ARG A 42 -4.385 10.770 3.112 1.00 2.94 C ATOM 658 NH1 ARG A 42 -4.281 9.670 3.845 1.00 3.39 N ATOM 659 NH2 ARG A 42 -3.865 11.910 3.575 1.00 4.66 N ATOM 0 H ARG A 42 -4.157 6.565 -0.811 1.00 0.35 H new ATOM 0 HA ARG A 42 -1.821 7.703 0.472 1.00 0.42 H new ATOM 0 HB2 ARG A 42 -4.462 7.018 1.756 1.00 0.55 H new ATOM 0 HB3 ARG A 42 -3.337 8.296 2.171 1.00 0.55 H new ATOM 0 HG2 ARG A 42 -3.895 9.431 -0.020 1.00 1.02 H new ATOM 0 HG3 ARG A 42 -5.097 8.191 -0.318 1.00 1.02 H new ATOM 0 HD2 ARG A 42 -6.428 9.840 0.651 1.00 1.53 H new ATOM 0 HD3 ARG A 42 -6.024 8.889 2.067 1.00 1.53 H new ATOM 0 HE ARG A 42 -5.050 11.591 1.392 1.00 2.07 H new ATOM 0 HH11 ARG A 42 -4.666 8.790 3.502 1.00 3.39 H new ATOM 0 HH12 ARG A 42 -3.816 9.704 4.752 1.00 3.39 H new ATOM 0 HH21 ARG A 42 -3.930 12.763 3.019 1.00 4.66 H new ATOM 0 HH22 ARG A 42 -3.403 11.928 4.484 1.00 4.66 H new ATOM 673 N ASN A 43 -2.912 4.675 1.160 1.00 0.53 N ATOM 674 CA ASN A 43 -2.544 3.399 1.751 1.00 0.66 C ATOM 675 C ASN A 43 -1.440 2.785 0.916 1.00 0.67 C ATOM 676 O ASN A 43 -1.683 1.841 0.166 1.00 0.83 O ATOM 677 CB ASN A 43 -3.759 2.476 1.789 1.00 0.74 C ATOM 678 CG ASN A 43 -3.464 1.126 2.425 1.00 0.91 C ATOM 679 OD1 ASN A 43 -2.510 0.953 3.184 1.00 1.79 O ATOM 680 ND2 ASN A 43 -4.318 0.156 2.144 1.00 0.48 N ATOM 0 H ASN A 43 -3.765 4.639 0.601 1.00 0.53 H new ATOM 0 HA ASN A 43 -2.193 3.544 2.773 1.00 0.66 H new ATOM 0 HB2 ASN A 43 -4.561 2.964 2.343 1.00 0.74 H new ATOM 0 HB3 ASN A 43 -4.122 2.321 0.773 1.00 0.74 H new ATOM 0 HD21 ASN A 43 -4.196 -0.767 2.560 1.00 0.48 H new ATOM 0 HD22 ASN A 43 -5.099 0.331 1.511 1.00 0.48 H new ATOM 687 N ASN A 44 -0.239 3.354 1.007 1.00 0.58 N ATOM 688 CA ASN A 44 0.886 2.807 0.283 1.00 0.64 C ATOM 689 C ASN A 44 2.193 3.159 0.973 1.00 0.60 C ATOM 690 O ASN A 44 2.498 4.339 1.129 1.00 0.89 O ATOM 691 CB ASN A 44 0.866 3.258 -1.186 1.00 0.66 C ATOM 692 CG ASN A 44 1.351 2.162 -2.127 1.00 1.47 C ATOM 693 OD1 ASN A 44 1.353 0.990 -1.786 1.00 2.80 O ATOM 694 ND2 ASN A 44 1.746 2.508 -3.347 1.00 1.12 N ATOM 0 H ASN A 44 -0.030 4.180 1.568 1.00 0.58 H new ATOM 0 HA ASN A 44 0.803 1.720 0.284 1.00 0.64 H new ATOM 0 HB2 ASN A 44 -0.147 3.550 -1.462 1.00 0.66 H new ATOM 0 HB3 ASN A 44 1.495 4.140 -1.303 1.00 0.66 H new ATOM 0 HD21 ASN A 44 2.054 1.792 -4.006 1.00 1.12 H new ATOM 0 HD22 ASN A 44 1.742 3.489 -3.625 1.00 1.12 H new ATOM 701 N PHE A 45 2.959 2.150 1.391 1.00 0.34 N ATOM 702 CA PHE A 45 4.215 2.332 2.093 1.00 0.27 C ATOM 703 C PHE A 45 5.315 1.566 1.387 1.00 0.35 C ATOM 704 O PHE A 45 5.056 0.805 0.457 1.00 0.52 O ATOM 705 CB PHE A 45 4.079 1.827 3.523 1.00 0.29 C ATOM 706 CG PHE A 45 2.791 2.278 4.174 1.00 0.33 C ATOM 707 CD1 PHE A 45 2.639 3.614 4.586 1.00 0.32 C ATOM 708 CD2 PHE A 45 1.693 1.401 4.241 1.00 0.42 C ATOM 709 CE1 PHE A 45 1.428 4.028 5.163 1.00 0.39 C ATOM 710 CE2 PHE A 45 0.519 1.791 4.906 1.00 0.50 C ATOM 711 CZ PHE A 45 0.402 3.098 5.404 1.00 0.48 C ATOM 0 H PHE A 45 2.714 1.171 1.245 1.00 0.34 H new ATOM 0 HA PHE A 45 4.467 3.392 2.105 1.00 0.27 H new ATOM 0 HB2 PHE A 45 4.123 0.738 3.526 1.00 0.29 H new ATOM 0 HB3 PHE A 45 4.924 2.182 4.113 1.00 0.29 H new ATOM 0 HD1 PHE A 45 3.449 4.317 4.459 1.00 0.32 H new ATOM 0 HD2 PHE A 45 1.753 0.426 3.780 1.00 0.42 H new ATOM 0 HE1 PHE A 45 1.284 5.066 5.423 1.00 0.39 H new ATOM 0 HE2 PHE A 45 -0.291 1.088 5.034 1.00 0.50 H new ATOM 0 HZ PHE A 45 -0.472 3.388 5.969 1.00 0.48 H new ATOM 721 N LYS A 46 6.541 1.778 1.864 1.00 0.35 N ATOM 722 CA LYS A 46 7.758 1.230 1.298 1.00 0.42 C ATOM 723 C LYS A 46 8.218 0.034 2.124 1.00 0.46 C ATOM 724 O LYS A 46 8.788 -0.912 1.594 1.00 0.81 O ATOM 725 CB LYS A 46 8.876 2.271 1.359 1.00 0.51 C ATOM 726 CG LYS A 46 8.427 3.719 1.175 1.00 1.39 C ATOM 727 CD LYS A 46 7.813 4.388 2.420 1.00 3.47 C ATOM 728 CE LYS A 46 8.351 5.816 2.618 1.00 4.27 C ATOM 729 NZ LYS A 46 9.425 5.856 3.633 1.00 5.17 N ATOM 0 H LYS A 46 6.713 2.358 2.685 1.00 0.35 H new ATOM 0 HA LYS A 46 7.553 0.939 0.268 1.00 0.42 H new ATOM 0 HB2 LYS A 46 9.380 2.183 2.321 1.00 0.51 H new ATOM 0 HB3 LYS A 46 9.612 2.035 0.591 1.00 0.51 H new ATOM 0 HG2 LYS A 46 9.285 4.309 0.854 1.00 1.39 H new ATOM 0 HG3 LYS A 46 7.696 3.754 0.368 1.00 1.39 H new ATOM 0 HD2 LYS A 46 6.728 4.418 2.320 1.00 3.47 H new ATOM 0 HD3 LYS A 46 8.036 3.789 3.303 1.00 3.47 H new ATOM 0 HE2 LYS A 46 8.731 6.197 1.670 1.00 4.27 H new ATOM 0 HE3 LYS A 46 7.537 6.473 2.923 1.00 4.27 H new ATOM 0 HZ1 LYS A 46 9.623 6.844 3.890 1.00 5.17 H new ATOM 0 HZ2 LYS A 46 9.123 5.333 4.479 1.00 5.17 H new ATOM 0 HZ3 LYS A 46 10.286 5.420 3.245 1.00 5.17 H new ATOM 743 N SER A 47 8.033 0.135 3.442 1.00 0.32 N ATOM 744 CA SER A 47 8.328 -0.938 4.387 1.00 0.35 C ATOM 745 C SER A 47 7.197 -1.110 5.402 1.00 0.37 C ATOM 746 O SER A 47 6.439 -0.177 5.678 1.00 0.51 O ATOM 747 CB SER A 47 9.665 -0.672 5.090 1.00 0.42 C ATOM 748 OG SER A 47 9.582 0.508 5.868 1.00 0.56 O ATOM 0 H SER A 47 7.669 0.978 3.887 1.00 0.32 H new ATOM 0 HA SER A 47 8.410 -1.871 3.830 1.00 0.35 H new ATOM 0 HB2 SER A 47 9.924 -1.518 5.726 1.00 0.42 H new ATOM 0 HB3 SER A 47 10.460 -0.574 4.351 1.00 0.42 H new ATOM 0 HG SER A 47 10.440 0.667 6.314 1.00 0.56 H new ATOM 754 N ALA A 48 7.104 -2.320 5.966 1.00 0.31 N ATOM 755 CA ALA A 48 6.146 -2.642 7.012 1.00 0.30 C ATOM 756 C ALA A 48 6.382 -1.786 8.254 1.00 0.33 C ATOM 757 O ALA A 48 5.425 -1.366 8.897 1.00 0.36 O ATOM 758 CB ALA A 48 6.204 -4.132 7.356 1.00 0.30 C ATOM 0 H ALA A 48 7.700 -3.105 5.702 1.00 0.31 H new ATOM 0 HA ALA A 48 5.147 -2.417 6.638 1.00 0.30 H new ATOM 0 HB1 ALA A 48 5.480 -4.353 8.140 1.00 0.30 H new ATOM 0 HB2 ALA A 48 5.968 -4.720 6.469 1.00 0.30 H new ATOM 0 HB3 ALA A 48 7.205 -4.386 7.704 1.00 0.30 H new ATOM 764 N GLU A 49 7.649 -1.522 8.587 1.00 0.38 N ATOM 765 CA GLU A 49 8.006 -0.665 9.707 1.00 0.49 C ATOM 766 C GLU A 49 7.307 0.690 9.570 1.00 0.48 C ATOM 767 O GLU A 49 6.588 1.119 10.473 1.00 0.50 O ATOM 768 CB GLU A 49 9.535 -0.534 9.787 1.00 0.69 C ATOM 769 CG GLU A 49 9.960 0.343 10.972 1.00 1.65 C ATOM 770 CD GLU A 49 11.382 0.032 11.416 1.00 1.64 C ATOM 771 OE1 GLU A 49 12.259 0.020 10.527 1.00 2.07 O ATOM 772 OE2 GLU A 49 11.558 -0.195 12.632 1.00 2.81 O ATOM 0 H GLU A 49 8.452 -1.900 8.084 1.00 0.38 H new ATOM 0 HA GLU A 49 7.666 -1.107 10.643 1.00 0.49 H new ATOM 0 HB2 GLU A 49 9.982 -1.523 9.886 1.00 0.69 H new ATOM 0 HB3 GLU A 49 9.914 -0.104 8.860 1.00 0.69 H new ATOM 0 HG2 GLU A 49 9.887 1.394 10.692 1.00 1.65 H new ATOM 0 HG3 GLU A 49 9.275 0.187 11.806 1.00 1.65 H new ATOM 779 N ASP A 50 7.495 1.348 8.421 1.00 0.48 N ATOM 780 CA ASP A 50 6.926 2.668 8.179 1.00 0.54 C ATOM 781 C ASP A 50 5.401 2.575 8.134 1.00 0.46 C ATOM 782 O ASP A 50 4.703 3.379 8.747 1.00 0.47 O ATOM 783 CB ASP A 50 7.490 3.251 6.872 1.00 0.67 C ATOM 784 CG ASP A 50 7.627 4.770 6.866 1.00 1.41 C ATOM 785 OD1 ASP A 50 7.344 5.418 7.899 1.00 2.84 O ATOM 786 OD2 ASP A 50 8.077 5.262 5.806 1.00 1.98 O ATOM 0 H ASP A 50 8.042 0.980 7.642 1.00 0.48 H new ATOM 0 HA ASP A 50 7.201 3.339 8.993 1.00 0.54 H new ATOM 0 HB2 ASP A 50 8.469 2.810 6.684 1.00 0.67 H new ATOM 0 HB3 ASP A 50 6.843 2.954 6.047 1.00 0.67 H new ATOM 791 N CYS A 51 4.886 1.571 7.411 1.00 0.41 N ATOM 792 CA CYS A 51 3.458 1.273 7.321 1.00 0.34 C ATOM 793 C CYS A 51 2.786 1.215 8.691 1.00 0.28 C ATOM 794 O CYS A 51 1.837 1.952 8.960 1.00 0.34 O ATOM 795 CB CYS A 51 3.254 -0.059 6.598 1.00 0.34 C ATOM 796 SG CYS A 51 1.577 -0.727 6.695 1.00 0.41 S ATOM 0 H CYS A 51 5.465 0.934 6.864 1.00 0.41 H new ATOM 0 HA CYS A 51 2.993 2.085 6.761 1.00 0.34 H new ATOM 0 HB2 CYS A 51 3.518 0.070 5.548 1.00 0.34 H new ATOM 0 HB3 CYS A 51 3.946 -0.791 7.014 1.00 0.34 H new ATOM 801 N MET A 52 3.278 0.339 9.565 1.00 0.25 N ATOM 802 CA MET A 52 2.806 0.237 10.934 1.00 0.32 C ATOM 803 C MET A 52 2.996 1.564 11.652 1.00 0.36 C ATOM 804 O MET A 52 2.031 2.123 12.152 1.00 0.45 O ATOM 805 CB MET A 52 3.561 -0.874 11.666 1.00 0.41 C ATOM 806 CG MET A 52 2.843 -2.218 11.554 1.00 0.77 C ATOM 807 SD MET A 52 1.860 -2.648 13.015 1.00 1.85 S ATOM 808 CE MET A 52 2.418 -4.347 13.267 1.00 1.95 C ATOM 0 H MET A 52 4.020 -0.322 9.336 1.00 0.25 H new ATOM 0 HA MET A 52 1.744 -0.007 10.925 1.00 0.32 H new ATOM 0 HB2 MET A 52 4.566 -0.963 11.253 1.00 0.41 H new ATOM 0 HB3 MET A 52 3.671 -0.607 12.717 1.00 0.41 H new ATOM 0 HG2 MET A 52 2.190 -2.199 10.681 1.00 0.77 H new ATOM 0 HG3 MET A 52 3.582 -3.001 11.382 1.00 0.77 H new ATOM 0 HE1 MET A 52 1.911 -4.772 14.133 1.00 1.95 H new ATOM 0 HE2 MET A 52 2.186 -4.941 12.383 1.00 1.95 H new ATOM 0 HE3 MET A 52 3.495 -4.355 13.437 1.00 1.95 H new ATOM 818 N ARG A 53 4.223 2.081 11.706 1.00 0.50 N ATOM 819 CA ARG A 53 4.495 3.333 12.400 1.00 0.65 C ATOM 820 C ARG A 53 3.518 4.440 11.984 1.00 0.68 C ATOM 821 O ARG A 53 3.125 5.266 12.802 1.00 0.80 O ATOM 822 CB ARG A 53 5.948 3.740 12.152 1.00 0.83 C ATOM 823 CG ARG A 53 6.285 5.019 12.926 1.00 1.40 C ATOM 824 CD ARG A 53 7.778 5.336 12.830 1.00 1.71 C ATOM 825 NE ARG A 53 8.065 6.230 11.698 1.00 2.60 N ATOM 826 CZ ARG A 53 9.285 6.708 11.411 1.00 3.37 C ATOM 827 NH1 ARG A 53 10.341 6.285 12.117 1.00 3.50 N ATOM 828 NH2 ARG A 53 9.439 7.609 10.436 1.00 4.83 N ATOM 0 H ARG A 53 5.042 1.650 11.277 1.00 0.50 H new ATOM 0 HA ARG A 53 4.346 3.182 13.469 1.00 0.65 H new ATOM 0 HB2 ARG A 53 6.615 2.935 12.460 1.00 0.83 H new ATOM 0 HB3 ARG A 53 6.111 3.899 11.086 1.00 0.83 H new ATOM 0 HG2 ARG A 53 5.706 5.853 12.529 1.00 1.40 H new ATOM 0 HG3 ARG A 53 6.000 4.902 13.972 1.00 1.40 H new ATOM 0 HD2 ARG A 53 8.113 5.801 13.757 1.00 1.71 H new ATOM 0 HD3 ARG A 53 8.342 4.410 12.716 1.00 1.71 H new ATOM 0 HE ARG A 53 7.289 6.503 11.095 1.00 2.60 H new ATOM 0 HH11 ARG A 53 10.214 5.605 12.866 1.00 3.50 H new ATOM 0 HH12 ARG A 53 11.272 6.643 11.906 1.00 3.50 H new ATOM 0 HH21 ARG A 53 8.628 7.934 9.909 1.00 4.83 H new ATOM 0 HH22 ARG A 53 10.367 7.972 10.219 1.00 4.83 H new ATOM 842 N THR A 54 3.138 4.451 10.707 1.00 0.64 N ATOM 843 CA THR A 54 2.138 5.345 10.162 1.00 0.71 C ATOM 844 C THR A 54 0.740 4.989 10.679 1.00 0.67 C ATOM 845 O THR A 54 0.057 5.854 11.224 1.00 0.84 O ATOM 846 CB THR A 54 2.241 5.322 8.629 1.00 0.81 C ATOM 847 OG1 THR A 54 3.422 5.995 8.245 1.00 0.87 O ATOM 848 CG2 THR A 54 1.018 5.949 7.951 1.00 0.78 C ATOM 0 H THR A 54 3.533 3.818 10.011 1.00 0.64 H new ATOM 0 HA THR A 54 2.320 6.366 10.497 1.00 0.71 H new ATOM 0 HB THR A 54 2.274 4.283 8.302 1.00 0.81 H new ATOM 0 HG1 THR A 54 4.180 5.376 8.289 1.00 0.87 H new ATOM 0 HG21 THR A 54 1.141 5.908 6.869 1.00 0.78 H new ATOM 0 HG22 THR A 54 0.122 5.398 8.236 1.00 0.78 H new ATOM 0 HG23 THR A 54 0.920 6.988 8.266 1.00 0.78 H new ATOM 856 N CYS A 55 0.282 3.751 10.462 1.00 0.57 N ATOM 857 CA CYS A 55 -1.068 3.333 10.830 1.00 0.67 C ATOM 858 C CYS A 55 -1.085 2.701 12.213 1.00 1.05 C ATOM 859 O CYS A 55 -1.582 3.323 13.146 1.00 2.21 O ATOM 860 CB CYS A 55 -1.693 2.430 9.755 1.00 0.80 C ATOM 861 SG CYS A 55 -3.186 3.180 9.085 1.00 1.55 S ATOM 0 H CYS A 55 0.838 3.015 10.027 1.00 0.57 H new ATOM 0 HA CYS A 55 -1.696 4.222 10.882 1.00 0.67 H new ATOM 0 HB2 CYS A 55 -0.974 2.259 8.953 1.00 0.80 H new ATOM 0 HB3 CYS A 55 -1.930 1.456 10.184 1.00 0.80 H new