USER MOD reduce.3.24.130724 H: found=0, std=0, add=404, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 404 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 Single : A 7 LYS NZ :NH3+ -167:sc= 0.874 (180deg=0.768) USER MOD Single : A 17 SER OG : rot 65:sc= 0.79 USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= 0.232 K(o=0.23,f=-12!) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 SER OG : rot 18:sc= 0.639 USER MOD Single : A 43 HIS : no HD1:sc= -0.633 X(o=-0.63,f=-0.35) USER MOD Single : A 44 THR OG1 : rot -29:sc= 0.49 USER MOD Single : A 48 TYR OH : rot 73:sc= 1.29 USER MOD Single : A 49 TYR OH : rot 30:sc= 0 USER MOD Single : A 50 SER OG : rot 180:sc= 0.0683 USER MOD Single : A 51 SER OG : rot 180:sc= 0.0241 USER MOD Single : A 52 TYR OH : rot 131:sc= 0.00566 USER MOD Single : A 57 ASN : amide:sc= 1.02 K(o=1,f=0) USER MOD ----------------------------------------------------------------- ATOM 36 N ARG A 3 -4.296 10.316 3.781 1.00 3.45 N ATOM 37 CA ARG A 3 -5.369 9.531 3.162 1.00 3.19 C ATOM 38 C ARG A 3 -4.905 8.126 2.733 1.00 3.01 C ATOM 39 O ARG A 3 -3.707 7.858 2.710 1.00 3.28 O ATOM 40 CB ARG A 3 -5.938 10.369 2.002 1.00 4.78 C ATOM 41 CG ARG A 3 -7.287 9.887 1.447 1.00 5.81 C ATOM 42 CD ARG A 3 -7.986 11.006 0.660 1.00 7.40 C ATOM 43 NE ARG A 3 -8.386 12.119 1.541 1.00 7.54 N ATOM 44 CZ ARG A 3 -9.358 12.070 2.463 1.00 8.38 C ATOM 45 NH1 ARG A 3 -10.370 11.217 2.329 1.00 9.46 N ATOM 46 NH2 ARG A 3 -9.277 12.860 3.528 1.00 8.62 N ATOM 0 HA ARG A 3 -6.158 9.332 3.887 1.00 3.19 H new ATOM 0 HB2 ARG A 3 -6.050 11.399 2.340 1.00 4.78 H new ATOM 0 HB3 ARG A 3 -5.211 10.377 1.190 1.00 4.78 H new ATOM 0 HG2 ARG A 3 -7.131 9.024 0.800 1.00 5.81 H new ATOM 0 HG3 ARG A 3 -7.926 9.559 2.267 1.00 5.81 H new ATOM 0 HD2 ARG A 3 -7.318 11.378 -0.117 1.00 7.40 H new ATOM 0 HD3 ARG A 3 -8.866 10.604 0.158 1.00 7.40 H new ATOM 0 HE ARG A 3 -7.881 12.999 1.440 1.00 7.54 H new ATOM 0 HH11 ARG A 3 -10.409 10.595 1.521 1.00 9.46 H new ATOM 0 HH12 ARG A 3 -11.106 11.185 3.034 1.00 9.46 H new ATOM 0 HH21 ARG A 3 -8.483 13.492 3.635 1.00 8.62 H new ATOM 0 HH22 ARG A 3 -10.008 12.835 4.239 1.00 8.62 H new ATOM 60 N LEU A 4 -5.832 7.257 2.288 1.00 2.84 N ATOM 61 CA LEU A 4 -5.591 5.861 1.871 1.00 2.78 C ATOM 62 C LEU A 4 -4.555 5.667 0.746 1.00 2.66 C ATOM 63 O LEU A 4 -4.417 4.564 0.219 1.00 3.38 O ATOM 64 CB LEU A 4 -6.901 5.197 1.389 1.00 2.99 C ATOM 65 CG LEU A 4 -8.000 4.927 2.420 1.00 3.32 C ATOM 66 CD1 LEU A 4 -8.967 3.864 1.874 1.00 3.32 C ATOM 67 CD2 LEU A 4 -7.423 4.382 3.718 1.00 3.23 C ATOM 0 H LEU A 4 -6.814 7.520 2.205 1.00 2.84 H new ATOM 0 HA LEU A 4 -5.189 5.398 2.772 1.00 2.78 H new ATOM 0 HB2 LEU A 4 -7.326 5.828 0.608 1.00 2.99 H new ATOM 0 HB3 LEU A 4 -6.640 4.246 0.924 1.00 2.99 H new ATOM 0 HG LEU A 4 -8.507 5.873 2.610 1.00 3.32 H new ATOM 0 HD11 LEU A 4 -9.749 3.672 2.608 1.00 3.32 H new ATOM 0 HD12 LEU A 4 -9.418 4.223 0.949 1.00 3.32 H new ATOM 0 HD13 LEU A 4 -8.420 2.942 1.677 1.00 3.32 H new ATOM 0 HD21 LEU A 4 -8.230 4.202 4.428 1.00 3.23 H new ATOM 0 HD22 LEU A 4 -6.899 3.447 3.519 1.00 3.23 H new ATOM 0 HD23 LEU A 4 -6.726 5.106 4.139 1.00 3.23 H new ATOM 79 N CYS A 5 -3.885 6.730 0.312 1.00 2.05 N ATOM 80 CA CYS A 5 -2.825 6.739 -0.677 1.00 1.89 C ATOM 81 C CYS A 5 -1.460 6.738 0.000 1.00 1.69 C ATOM 82 O CYS A 5 -0.435 6.644 -0.663 1.00 1.58 O ATOM 83 CB CYS A 5 -2.995 8.019 -1.490 1.00 1.94 C ATOM 84 SG CYS A 5 -1.817 8.172 -2.823 1.00 2.10 S ATOM 0 H CYS A 5 -4.085 7.665 0.668 1.00 2.05 H new ATOM 0 HA CYS A 5 -2.882 5.853 -1.309 1.00 1.89 H new ATOM 0 HB2 CYS A 5 -4.004 8.048 -1.901 1.00 1.94 H new ATOM 0 HB3 CYS A 5 -2.896 8.878 -0.827 1.00 1.94 H new ATOM 89 N ILE A 6 -1.411 6.921 1.313 1.00 1.87 N ATOM 90 CA ILE A 6 -0.206 7.322 2.006 1.00 1.81 C ATOM 91 C ILE A 6 0.087 6.288 3.073 1.00 1.87 C ATOM 92 O ILE A 6 -0.838 5.666 3.574 1.00 2.72 O ATOM 93 CB ILE A 6 -0.427 8.720 2.597 1.00 2.09 C ATOM 94 CG1 ILE A 6 -1.023 9.598 1.483 1.00 2.31 C ATOM 95 CG2 ILE A 6 0.909 9.257 3.144 1.00 2.18 C ATOM 96 CD1 ILE A 6 -1.094 11.071 1.825 1.00 2.00 C ATOM 0 H ILE A 6 -2.216 6.793 1.927 1.00 1.87 H new ATOM 0 HA ILE A 6 0.653 7.375 1.337 1.00 1.81 H new ATOM 0 HB ILE A 6 -1.122 8.711 3.437 1.00 2.09 H new ATOM 0 HG12 ILE A 6 -0.426 9.475 0.580 1.00 2.31 H new ATOM 0 HG13 ILE A 6 -2.027 9.241 1.252 1.00 2.31 H new ATOM 0 HG21 ILE A 6 0.757 10.251 3.565 1.00 2.18 H new ATOM 0 HG22 ILE A 6 1.280 8.587 3.920 1.00 2.18 H new ATOM 0 HG23 ILE A 6 1.637 9.314 2.335 1.00 2.18 H new ATOM 0 HD11 ILE A 6 -1.526 11.619 0.987 1.00 2.00 H new ATOM 0 HD12 ILE A 6 -1.717 11.210 2.709 1.00 2.00 H new ATOM 0 HD13 ILE A 6 -0.091 11.447 2.026 1.00 2.00 H new ATOM 108 N LYS A 7 1.372 6.103 3.383 1.00 1.41 N ATOM 109 CA LYS A 7 1.863 5.294 4.486 1.00 1.59 C ATOM 110 C LYS A 7 1.999 6.108 5.787 1.00 2.19 C ATOM 111 O LYS A 7 3.132 6.438 6.144 1.00 2.18 O ATOM 112 CB LYS A 7 3.202 4.668 4.037 1.00 1.87 C ATOM 113 CG LYS A 7 3.623 3.491 4.923 1.00 2.18 C ATOM 114 CD LYS A 7 5.044 3.003 4.599 1.00 3.07 C ATOM 115 CE LYS A 7 5.123 2.040 3.406 1.00 3.33 C ATOM 116 NZ LYS A 7 6.519 1.769 3.004 1.00 4.71 N ATOM 0 H LYS A 7 2.125 6.533 2.846 1.00 1.41 H new ATOM 0 HA LYS A 7 1.148 4.506 4.724 1.00 1.59 H new ATOM 0 HB2 LYS A 7 3.113 4.329 3.005 1.00 1.87 H new ATOM 0 HB3 LYS A 7 3.981 5.430 4.056 1.00 1.87 H new ATOM 0 HG2 LYS A 7 3.573 3.790 5.970 1.00 2.18 H new ATOM 0 HG3 LYS A 7 2.919 2.669 4.792 1.00 2.18 H new ATOM 0 HD2 LYS A 7 5.675 3.868 4.396 1.00 3.07 H new ATOM 0 HD3 LYS A 7 5.455 2.508 5.479 1.00 3.07 H new ATOM 0 HE2 LYS A 7 4.632 1.102 3.664 1.00 3.33 H new ATOM 0 HE3 LYS A 7 4.578 2.463 2.562 1.00 3.33 H new ATOM 0 HZ1 LYS A 7 6.528 1.301 2.075 1.00 4.71 H new ATOM 0 HZ2 LYS A 7 7.044 2.665 2.946 1.00 4.71 H new ATOM 0 HZ3 LYS A 7 6.969 1.150 3.708 1.00 4.71 H new ATOM 130 N PRO A 8 0.924 6.430 6.531 1.00 3.56 N ATOM 131 CA PRO A 8 1.080 6.742 7.931 1.00 4.51 C ATOM 132 C PRO A 8 1.331 5.421 8.658 1.00 4.39 C ATOM 133 O PRO A 8 1.367 4.347 8.058 1.00 4.93 O ATOM 134 CB PRO A 8 -0.247 7.373 8.352 1.00 6.21 C ATOM 135 CG PRO A 8 -1.252 6.582 7.524 1.00 6.36 C ATOM 136 CD PRO A 8 -0.491 6.288 6.233 1.00 4.66 C ATOM 0 HA PRO A 8 1.904 7.420 8.154 1.00 4.51 H new ATOM 0 HB2 PRO A 8 -0.427 7.268 9.422 1.00 6.21 H new ATOM 0 HB3 PRO A 8 -0.282 8.439 8.126 1.00 6.21 H new ATOM 0 HG2 PRO A 8 -1.556 5.665 8.029 1.00 6.36 H new ATOM 0 HG3 PRO A 8 -2.158 7.157 7.334 1.00 6.36 H new ATOM 0 HD2 PRO A 8 -0.711 5.282 5.877 1.00 4.66 H new ATOM 0 HD3 PRO A 8 -0.790 6.978 5.444 1.00 4.66 H new ATOM 144 N ARG A 9 1.551 5.493 9.963 1.00 4.59 N ATOM 145 CA ARG A 9 1.597 4.348 10.862 1.00 5.10 C ATOM 146 C ARG A 9 2.957 3.645 10.795 1.00 3.87 C ATOM 147 O ARG A 9 3.178 2.678 11.513 1.00 4.44 O ATOM 148 CB ARG A 9 0.401 3.397 10.638 1.00 6.26 C ATOM 149 CG ARG A 9 -0.205 2.951 11.973 1.00 7.85 C ATOM 150 CD ARG A 9 -1.384 2.002 11.725 1.00 9.21 C ATOM 151 NE ARG A 9 -2.092 1.657 12.966 1.00 10.42 N ATOM 152 CZ ARG A 9 -1.654 0.792 13.893 1.00 11.24 C ATOM 153 NH1 ARG A 9 -0.562 0.063 13.671 1.00 11.20 N ATOM 154 NH2 ARG A 9 -2.298 0.671 15.052 1.00 12.40 N ATOM 0 H ARG A 9 1.708 6.380 10.442 1.00 4.59 H new ATOM 0 HA ARG A 9 1.494 4.714 11.884 1.00 5.10 H new ATOM 0 HB2 ARG A 9 -0.359 3.898 10.039 1.00 6.26 H new ATOM 0 HB3 ARG A 9 0.727 2.524 10.073 1.00 6.26 H new ATOM 0 HG2 ARG A 9 0.553 2.452 12.577 1.00 7.85 H new ATOM 0 HG3 ARG A 9 -0.541 3.821 12.538 1.00 7.85 H new ATOM 0 HD2 ARG A 9 -2.082 2.467 11.028 1.00 9.21 H new ATOM 0 HD3 ARG A 9 -1.020 1.090 11.251 1.00 9.21 H new ATOM 0 HE ARG A 9 -2.989 2.112 13.136 1.00 10.42 H new ATOM 0 HH11 ARG A 9 -0.054 0.161 12.792 1.00 11.20 H new ATOM 0 HH12 ARG A 9 -0.234 -0.593 14.380 1.00 11.20 H new ATOM 0 HH21 ARG A 9 -3.126 1.237 15.237 1.00 12.40 H new ATOM 0 HH22 ARG A 9 -1.963 0.013 15.755 1.00 12.40 H new ATOM 168 N ASP A 10 3.881 4.170 9.987 1.00 2.93 N ATOM 169 CA ASP A 10 5.256 3.751 9.764 1.00 2.56 C ATOM 170 C ASP A 10 5.315 2.619 8.743 1.00 2.48 C ATOM 171 O ASP A 10 5.955 2.815 7.716 1.00 3.58 O ATOM 172 CB ASP A 10 6.053 3.517 11.052 1.00 2.96 C ATOM 173 CG ASP A 10 6.608 2.110 11.167 1.00 3.71 C ATOM 174 OD1 ASP A 10 7.764 1.905 10.753 1.00 4.52 O ATOM 175 OD2 ASP A 10 5.950 1.269 11.810 1.00 4.56 O ATOM 0 H ASP A 10 3.655 4.984 9.416 1.00 2.93 H new ATOM 0 HA ASP A 10 5.790 4.589 9.316 1.00 2.56 H new ATOM 0 HB2 ASP A 10 6.877 4.230 11.096 1.00 2.96 H new ATOM 0 HB3 ASP A 10 5.411 3.718 11.910 1.00 2.96 H new ATOM 180 N TRP A 11 4.574 1.539 9.005 1.00 2.11 N ATOM 181 CA TRP A 11 4.423 0.321 8.194 1.00 1.85 C ATOM 182 C TRP A 11 5.766 -0.256 7.682 1.00 1.79 C ATOM 183 O TRP A 11 6.514 0.389 6.950 1.00 2.27 O ATOM 184 CB TRP A 11 3.312 0.547 7.146 1.00 1.90 C ATOM 185 CG TRP A 11 3.004 -0.495 6.108 1.00 1.51 C ATOM 186 CD1 TRP A 11 3.886 -1.283 5.457 1.00 1.29 C ATOM 187 CD2 TRP A 11 1.715 -0.793 5.489 1.00 1.45 C ATOM 188 NE1 TRP A 11 3.238 -2.068 4.537 1.00 1.14 N ATOM 189 CE2 TRP A 11 1.915 -1.735 4.442 1.00 1.13 C ATOM 190 CE3 TRP A 11 0.406 -0.300 5.655 1.00 1.76 C ATOM 191 CZ2 TRP A 11 0.903 -2.112 3.557 1.00 1.06 C ATOM 192 CZ3 TRP A 11 -0.657 -0.811 4.880 1.00 1.65 C ATOM 193 CH2 TRP A 11 -0.400 -1.657 3.789 1.00 1.29 C ATOM 0 H TRP A 11 4.018 1.487 9.858 1.00 2.11 H new ATOM 0 HA TRP A 11 4.081 -0.502 8.821 1.00 1.85 H new ATOM 0 HB2 TRP A 11 2.389 0.734 7.695 1.00 1.90 H new ATOM 0 HB3 TRP A 11 3.558 1.466 6.613 1.00 1.90 H new ATOM 0 HD1 TRP A 11 4.951 -1.294 5.635 1.00 1.29 H new ATOM 0 HE1 TRP A 11 3.686 -2.806 3.993 1.00 1.14 H new ATOM 0 HE3 TRP A 11 0.214 0.476 6.382 1.00 1.76 H new ATOM 0 HZ2 TRP A 11 1.122 -2.743 2.709 1.00 1.06 H new ATOM 0 HZ3 TRP A 11 -1.675 -0.550 5.128 1.00 1.65 H new ATOM 0 HH2 TRP A 11 -1.204 -1.955 3.132 1.00 1.29 H new ATOM 204 N ILE A 12 6.039 -1.518 8.013 1.00 1.78 N ATOM 205 CA ILE A 12 7.247 -2.266 7.707 1.00 1.79 C ATOM 206 C ILE A 12 6.921 -3.271 6.597 1.00 1.84 C ATOM 207 O ILE A 12 6.702 -4.459 6.837 1.00 2.36 O ATOM 208 CB ILE A 12 7.775 -2.937 8.994 1.00 1.93 C ATOM 209 CG1 ILE A 12 8.012 -1.857 10.067 1.00 2.56 C ATOM 210 CG2 ILE A 12 9.067 -3.719 8.702 1.00 1.74 C ATOM 211 CD1 ILE A 12 8.687 -2.399 11.330 1.00 3.08 C ATOM 0 H ILE A 12 5.370 -2.080 8.540 1.00 1.78 H new ATOM 0 HA ILE A 12 8.042 -1.614 7.345 1.00 1.79 H new ATOM 0 HB ILE A 12 7.036 -3.648 9.364 1.00 1.93 H new ATOM 0 HG12 ILE A 12 8.629 -1.064 9.645 1.00 2.56 H new ATOM 0 HG13 ILE A 12 7.057 -1.407 10.338 1.00 2.56 H new ATOM 0 HG21 ILE A 12 9.425 -4.185 9.620 1.00 1.74 H new ATOM 0 HG22 ILE A 12 8.866 -4.490 7.958 1.00 1.74 H new ATOM 0 HG23 ILE A 12 9.827 -3.037 8.321 1.00 1.74 H new ATOM 0 HD11 ILE A 12 8.825 -1.588 12.045 1.00 3.08 H new ATOM 0 HD12 ILE A 12 8.060 -3.172 11.774 1.00 3.08 H new ATOM 0 HD13 ILE A 12 9.657 -2.823 11.071 1.00 3.08 H new ATOM 223 N ASP A 13 6.903 -2.783 5.361 1.00 1.61 N ATOM 224 CA ASP A 13 6.764 -3.560 4.134 1.00 1.71 C ATOM 225 C ASP A 13 8.052 -4.327 3.824 1.00 1.52 C ATOM 226 O ASP A 13 8.647 -4.168 2.758 1.00 1.91 O ATOM 227 CB ASP A 13 6.264 -2.713 2.937 1.00 2.39 C ATOM 228 CG ASP A 13 6.709 -1.269 2.835 1.00 3.20 C ATOM 229 OD1 ASP A 13 7.294 -0.702 3.781 1.00 3.80 O ATOM 230 OD2 ASP A 13 6.362 -0.633 1.818 1.00 4.28 O ATOM 0 H ASP A 13 6.989 -1.783 5.179 1.00 1.61 H new ATOM 0 HA ASP A 13 5.980 -4.298 4.305 1.00 1.71 H new ATOM 0 HB2 ASP A 13 6.571 -3.219 2.022 1.00 2.39 H new ATOM 0 HB3 ASP A 13 5.174 -2.723 2.957 1.00 2.39 H new ATOM 235 N GLU A 14 8.441 -5.209 4.747 1.00 1.38 N ATOM 236 CA GLU A 14 9.498 -6.187 4.552 1.00 1.56 C ATOM 237 C GLU A 14 9.041 -7.258 3.571 1.00 1.24 C ATOM 238 O GLU A 14 9.796 -7.659 2.684 1.00 1.60 O ATOM 239 CB GLU A 14 9.858 -6.834 5.901 1.00 1.99 C ATOM 240 CG GLU A 14 10.954 -6.037 6.617 1.00 2.62 C ATOM 241 CD GLU A 14 12.270 -6.176 5.886 1.00 3.19 C ATOM 242 OE1 GLU A 14 12.698 -7.324 5.669 1.00 3.71 O ATOM 243 OE2 GLU A 14 12.848 -5.145 5.489 1.00 4.20 O ATOM 0 H GLU A 14 8.015 -5.259 5.672 1.00 1.38 H new ATOM 0 HA GLU A 14 10.377 -5.687 4.146 1.00 1.56 H new ATOM 0 HB2 GLU A 14 8.971 -6.886 6.532 1.00 1.99 H new ATOM 0 HB3 GLU A 14 10.195 -7.858 5.739 1.00 1.99 H new ATOM 0 HG2 GLU A 14 10.671 -4.986 6.672 1.00 2.62 H new ATOM 0 HG3 GLU A 14 11.061 -6.393 7.642 1.00 2.62 H new ATOM 250 N CYS A 15 7.838 -7.776 3.803 1.00 0.95 N ATOM 251 CA CYS A 15 7.329 -8.945 3.101 1.00 0.81 C ATOM 252 C CYS A 15 7.249 -8.690 1.605 1.00 1.08 C ATOM 253 O CYS A 15 7.189 -7.539 1.174 1.00 1.28 O ATOM 254 CB CYS A 15 5.946 -9.337 3.627 1.00 0.79 C ATOM 255 SG CYS A 15 5.961 -10.286 5.151 1.00 1.84 S ATOM 0 H CYS A 15 7.187 -7.392 4.488 1.00 0.95 H new ATOM 0 HA CYS A 15 8.024 -9.765 3.283 1.00 0.81 H new ATOM 0 HB2 CYS A 15 5.363 -8.430 3.786 1.00 0.79 H new ATOM 0 HB3 CYS A 15 5.432 -9.916 2.860 1.00 0.79 H new ATOM 260 N ASP A 16 7.211 -9.767 0.822 1.00 1.26 N ATOM 261 CA ASP A 16 6.770 -9.742 -0.564 1.00 1.43 C ATOM 262 C ASP A 16 5.434 -10.479 -0.634 1.00 1.27 C ATOM 263 O ASP A 16 4.757 -10.664 0.380 1.00 1.22 O ATOM 264 CB ASP A 16 7.826 -10.398 -1.464 1.00 1.86 C ATOM 265 CG ASP A 16 7.855 -9.784 -2.840 1.00 2.72 C ATOM 266 OD1 ASP A 16 6.819 -9.775 -3.535 1.00 3.34 O ATOM 267 OD2 ASP A 16 8.936 -9.301 -3.235 1.00 3.64 O ATOM 0 H ASP A 16 7.491 -10.694 1.142 1.00 1.26 H new ATOM 0 HA ASP A 16 6.641 -8.719 -0.918 1.00 1.43 H new ATOM 0 HB2 ASP A 16 8.808 -10.299 -1.002 1.00 1.86 H new ATOM 0 HB3 ASP A 16 7.619 -11.465 -1.547 1.00 1.86 H new ATOM 272 N SER A 17 5.078 -10.971 -1.817 1.00 1.31 N ATOM 273 CA SER A 17 4.135 -12.070 -1.955 1.00 1.40 C ATOM 274 C SER A 17 4.768 -13.292 -1.273 1.00 1.98 C ATOM 275 O SER A 17 5.874 -13.222 -0.749 1.00 2.35 O ATOM 276 CB SER A 17 3.842 -12.327 -3.446 1.00 1.52 C ATOM 277 OG SER A 17 2.455 -12.492 -3.715 1.00 2.46 O ATOM 0 H SER A 17 5.436 -10.618 -2.704 1.00 1.31 H new ATOM 0 HA SER A 17 3.179 -11.843 -1.484 1.00 1.40 H new ATOM 0 HB2 SER A 17 4.225 -11.494 -4.036 1.00 1.52 H new ATOM 0 HB3 SER A 17 4.379 -13.219 -3.768 1.00 1.52 H new ATOM 0 HG SER A 17 1.983 -11.654 -3.525 1.00 2.46 H new ATOM 283 N ASN A 18 4.064 -14.417 -1.262 1.00 2.55 N ATOM 284 CA ASN A 18 4.387 -15.650 -0.553 1.00 3.19 C ATOM 285 C ASN A 18 3.994 -15.511 0.907 1.00 2.33 C ATOM 286 O ASN A 18 3.291 -16.365 1.447 1.00 2.25 O ATOM 287 CB ASN A 18 5.842 -16.132 -0.700 1.00 4.17 C ATOM 288 CG ASN A 18 6.069 -17.336 0.208 1.00 4.90 C ATOM 289 OD1 ASN A 18 5.482 -18.394 -0.010 1.00 5.01 O ATOM 290 ND2 ASN A 18 6.892 -17.193 1.240 1.00 5.85 N ATOM 0 H ASN A 18 3.192 -14.498 -1.784 1.00 2.55 H new ATOM 0 HA ASN A 18 3.802 -16.435 -1.031 1.00 3.19 H new ATOM 0 HB2 ASN A 18 6.045 -16.401 -1.737 1.00 4.17 H new ATOM 0 HB3 ASN A 18 6.531 -15.329 -0.438 1.00 4.17 H new ATOM 0 HD21 ASN A 18 7.051 -17.973 1.877 1.00 5.85 H new ATOM 0 HD22 ASN A 18 7.365 -16.303 1.395 1.00 5.85 H new ATOM 297 N GLU A 19 4.445 -14.443 1.552 1.00 1.96 N ATOM 298 CA GLU A 19 4.356 -14.316 2.995 1.00 1.51 C ATOM 299 C GLU A 19 3.014 -13.710 3.406 1.00 1.58 C ATOM 300 O GLU A 19 2.938 -12.551 3.812 1.00 2.26 O ATOM 301 CB GLU A 19 5.567 -13.544 3.514 1.00 1.64 C ATOM 302 CG GLU A 19 5.909 -13.946 4.955 1.00 2.09 C ATOM 303 CD GLU A 19 7.382 -13.783 5.231 1.00 3.18 C ATOM 304 OE1 GLU A 19 8.179 -14.559 4.668 1.00 3.73 O ATOM 305 OE2 GLU A 19 7.739 -12.927 6.069 1.00 4.34 O ATOM 0 H GLU A 19 4.881 -13.645 1.089 1.00 1.96 H new ATOM 0 HA GLU A 19 4.384 -15.301 3.461 1.00 1.51 H new ATOM 0 HB2 GLU A 19 6.425 -13.732 2.868 1.00 1.64 H new ATOM 0 HB3 GLU A 19 5.364 -12.474 3.471 1.00 1.64 H new ATOM 0 HG2 GLU A 19 5.336 -13.334 5.652 1.00 2.09 H new ATOM 0 HG3 GLU A 19 5.617 -14.982 5.125 1.00 2.09 H new ATOM 312 N GLY A 20 1.968 -14.517 3.247 1.00 2.16 N ATOM 313 CA GLY A 20 0.614 -14.361 3.768 1.00 2.91 C ATOM 314 C GLY A 20 0.168 -12.939 4.098 1.00 2.14 C ATOM 315 O GLY A 20 -0.314 -12.677 5.198 1.00 2.69 O ATOM 0 H GLY A 20 2.055 -15.374 2.701 1.00 2.16 H new ATOM 0 HA2 GLY A 20 -0.082 -14.775 3.038 1.00 2.91 H new ATOM 0 HA3 GLY A 20 0.525 -14.964 4.672 1.00 2.91 H new ATOM 319 N GLY A 21 0.273 -12.037 3.131 1.00 1.97 N ATOM 320 CA GLY A 21 -0.133 -10.648 3.211 1.00 1.47 C ATOM 321 C GLY A 21 -0.802 -10.298 1.890 1.00 1.29 C ATOM 322 O GLY A 21 -0.753 -11.073 0.935 1.00 1.62 O ATOM 0 H GLY A 21 0.667 -12.273 2.220 1.00 1.97 H new ATOM 0 HA2 GLY A 21 -0.821 -10.495 4.043 1.00 1.47 H new ATOM 0 HA3 GLY A 21 0.729 -10.005 3.388 1.00 1.47 H new ATOM 326 N GLU A 22 -1.492 -9.168 1.826 1.00 1.07 N ATOM 327 CA GLU A 22 -2.119 -8.666 0.613 1.00 1.04 C ATOM 328 C GLU A 22 -1.226 -7.574 0.042 1.00 0.93 C ATOM 329 O GLU A 22 -0.462 -6.957 0.786 1.00 0.84 O ATOM 330 CB GLU A 22 -3.514 -8.147 0.994 1.00 1.29 C ATOM 331 CG GLU A 22 -4.411 -7.735 -0.174 1.00 2.10 C ATOM 332 CD GLU A 22 -5.758 -7.262 0.332 1.00 2.49 C ATOM 333 OE1 GLU A 22 -6.397 -8.028 1.083 1.00 2.85 O ATOM 334 OE2 GLU A 22 -6.175 -6.147 -0.028 1.00 3.55 O ATOM 0 H GLU A 22 -1.634 -8.562 2.634 1.00 1.07 H new ATOM 0 HA GLU A 22 -2.238 -9.434 -0.151 1.00 1.04 H new ATOM 0 HB2 GLU A 22 -4.026 -8.921 1.565 1.00 1.29 H new ATOM 0 HB3 GLU A 22 -3.394 -7.289 1.656 1.00 1.29 H new ATOM 0 HG2 GLU A 22 -3.931 -6.941 -0.746 1.00 2.10 H new ATOM 0 HG3 GLU A 22 -4.546 -8.578 -0.851 1.00 2.10 H new ATOM 341 N ARG A 23 -1.333 -7.335 -1.266 1.00 1.01 N ATOM 342 CA ARG A 23 -0.748 -6.149 -1.854 1.00 0.87 C ATOM 343 C ARG A 23 -1.763 -5.032 -1.674 1.00 0.77 C ATOM 344 O ARG A 23 -2.921 -5.185 -2.057 1.00 1.16 O ATOM 345 CB ARG A 23 -0.464 -6.366 -3.354 1.00 1.13 C ATOM 346 CG ARG A 23 1.049 -6.377 -3.558 1.00 1.32 C ATOM 347 CD ARG A 23 1.543 -6.472 -5.006 1.00 2.05 C ATOM 348 NE ARG A 23 1.192 -7.749 -5.644 1.00 2.27 N ATOM 349 CZ ARG A 23 1.901 -8.372 -6.600 1.00 3.00 C ATOM 350 NH1 ARG A 23 2.900 -7.760 -7.234 1.00 3.42 N ATOM 351 NH2 ARG A 23 1.634 -9.639 -6.908 1.00 4.23 N ATOM 0 H ARG A 23 -1.816 -7.945 -1.925 1.00 1.01 H new ATOM 0 HA ARG A 23 0.201 -5.908 -1.375 1.00 0.87 H new ATOM 0 HB2 ARG A 23 -0.900 -7.307 -3.691 1.00 1.13 H new ATOM 0 HB3 ARG A 23 -0.921 -5.573 -3.946 1.00 1.13 H new ATOM 0 HG2 ARG A 23 1.459 -5.469 -3.116 1.00 1.32 H new ATOM 0 HG3 ARG A 23 1.462 -7.218 -3.001 1.00 1.32 H new ATOM 0 HD2 ARG A 23 1.117 -5.652 -5.585 1.00 2.05 H new ATOM 0 HD3 ARG A 23 2.626 -6.347 -5.025 1.00 2.05 H new ATOM 0 HE ARG A 23 0.333 -8.203 -5.333 1.00 2.27 H new ATOM 0 HH11 ARG A 23 3.141 -6.798 -6.997 1.00 3.42 H new ATOM 0 HH12 ARG A 23 3.424 -8.254 -7.956 1.00 3.42 H new ATOM 0 HH21 ARG A 23 0.891 -10.137 -6.418 1.00 4.23 H new ATOM 0 HH22 ARG A 23 2.172 -10.112 -7.634 1.00 4.23 H new ATOM 365 N ALA A 24 -1.321 -3.888 -1.173 1.00 0.62 N ATOM 366 CA ALA A 24 -2.107 -2.666 -1.174 1.00 0.64 C ATOM 367 C ALA A 24 -1.441 -1.710 -2.159 1.00 0.71 C ATOM 368 O ALA A 24 -0.457 -2.076 -2.803 1.00 0.97 O ATOM 369 CB ALA A 24 -2.189 -2.131 0.260 1.00 0.74 C ATOM 0 H ALA A 24 -0.398 -3.782 -0.751 1.00 0.62 H new ATOM 0 HA ALA A 24 -3.137 -2.816 -1.498 1.00 0.64 H new ATOM 0 HB1 ALA A 24 -2.777 -1.213 0.273 1.00 0.74 H new ATOM 0 HB2 ALA A 24 -2.664 -2.875 0.899 1.00 0.74 H new ATOM 0 HB3 ALA A 24 -1.185 -1.924 0.629 1.00 0.74 H new ATOM 375 N TYR A 25 -1.946 -0.482 -2.271 1.00 0.61 N ATOM 376 CA TYR A 25 -1.320 0.574 -3.048 1.00 0.58 C ATOM 377 C TYR A 25 -1.202 1.802 -2.156 1.00 0.57 C ATOM 378 O TYR A 25 -2.223 2.284 -1.679 1.00 0.57 O ATOM 379 CB TYR A 25 -2.210 0.862 -4.261 1.00 0.62 C ATOM 380 CG TYR A 25 -2.359 -0.339 -5.173 1.00 0.82 C ATOM 381 CD1 TYR A 25 -1.285 -0.749 -5.986 1.00 0.89 C ATOM 382 CD2 TYR A 25 -3.516 -1.137 -5.097 1.00 1.15 C ATOM 383 CE1 TYR A 25 -1.403 -1.906 -6.776 1.00 1.12 C ATOM 384 CE2 TYR A 25 -3.650 -2.266 -5.918 1.00 1.45 C ATOM 385 CZ TYR A 25 -2.598 -2.647 -6.761 1.00 1.38 C ATOM 386 OH TYR A 25 -2.766 -3.705 -7.595 1.00 1.75 O ATOM 0 H TYR A 25 -2.813 -0.194 -1.817 1.00 0.61 H new ATOM 0 HA TYR A 25 -0.327 0.290 -3.397 1.00 0.58 H new ATOM 0 HB2 TYR A 25 -3.195 1.177 -3.917 1.00 0.62 H new ATOM 0 HB3 TYR A 25 -1.789 1.693 -4.827 1.00 0.62 H new ATOM 0 HD1 TYR A 25 -0.371 -0.175 -6.003 1.00 0.89 H new ATOM 0 HD2 TYR A 25 -4.303 -0.879 -4.404 1.00 1.15 H new ATOM 0 HE1 TYR A 25 -0.577 -2.225 -7.394 1.00 1.12 H new ATOM 0 HE2 TYR A 25 -4.564 -2.841 -5.900 1.00 1.45 H new ATOM 0 HH TYR A 25 -3.651 -4.100 -7.448 1.00 1.75 H new ATOM 396 N PHE A 26 0.018 2.305 -1.963 1.00 0.65 N ATOM 397 CA PHE A 26 0.318 3.580 -1.321 1.00 0.61 C ATOM 398 C PHE A 26 1.402 4.211 -2.193 1.00 0.72 C ATOM 399 O PHE A 26 1.948 3.563 -3.095 1.00 1.00 O ATOM 400 CB PHE A 26 0.808 3.459 0.141 1.00 0.84 C ATOM 401 CG PHE A 26 -0.196 3.344 1.290 1.00 1.14 C ATOM 402 CD1 PHE A 26 -1.590 3.367 1.114 1.00 2.24 C ATOM 403 CD2 PHE A 26 0.298 3.119 2.588 1.00 2.49 C ATOM 404 CE1 PHE A 26 -2.429 2.869 2.128 1.00 2.42 C ATOM 405 CE2 PHE A 26 -0.538 2.601 3.597 1.00 2.57 C ATOM 406 CZ PHE A 26 -1.877 2.309 3.294 1.00 1.55 C ATOM 0 H PHE A 26 0.858 1.812 -2.264 1.00 0.65 H new ATOM 0 HA PHE A 26 -0.591 4.177 -1.248 1.00 0.61 H new ATOM 0 HB2 PHE A 26 1.456 2.584 0.192 1.00 0.84 H new ATOM 0 HB3 PHE A 26 1.431 4.330 0.344 1.00 0.84 H new ATOM 0 HD1 PHE A 26 -2.015 3.765 0.205 1.00 2.24 H new ATOM 0 HD2 PHE A 26 1.330 3.346 2.814 1.00 2.49 H new ATOM 0 HE1 PHE A 26 -3.501 2.917 2.010 1.00 2.42 H new ATOM 0 HE2 PHE A 26 -0.153 2.431 4.592 1.00 2.57 H new ATOM 0 HZ PHE A 26 -2.466 1.673 3.938 1.00 1.55 H new ATOM 416 N ARG A 27 1.655 5.493 -1.973 1.00 0.78 N ATOM 417 CA ARG A 27 2.556 6.283 -2.773 1.00 0.90 C ATOM 418 C ARG A 27 4.004 5.976 -2.424 1.00 1.30 C ATOM 419 O ARG A 27 4.326 5.796 -1.251 1.00 1.77 O ATOM 420 CB ARG A 27 2.190 7.762 -2.620 1.00 1.13 C ATOM 421 CG ARG A 27 2.381 8.289 -1.186 1.00 2.28 C ATOM 422 CD ARG A 27 3.563 9.254 -1.046 1.00 2.51 C ATOM 423 NE ARG A 27 3.245 10.557 -1.660 1.00 2.58 N ATOM 424 CZ ARG A 27 3.624 10.979 -2.876 1.00 3.00 C ATOM 425 NH1 ARG A 27 4.583 10.343 -3.542 1.00 3.73 N ATOM 426 NH2 ARG A 27 2.996 12.014 -3.420 1.00 3.75 N ATOM 0 H ARG A 27 1.224 6.018 -1.212 1.00 0.78 H new ATOM 0 HA ARG A 27 2.451 6.026 -3.827 1.00 0.90 H new ATOM 0 HB2 ARG A 27 2.801 8.353 -3.302 1.00 1.13 H new ATOM 0 HB3 ARG A 27 1.151 7.905 -2.917 1.00 1.13 H new ATOM 0 HG2 ARG A 27 1.469 8.794 -0.868 1.00 2.28 H new ATOM 0 HG3 ARG A 27 2.529 7.445 -0.513 1.00 2.28 H new ATOM 0 HD2 ARG A 27 3.804 9.392 0.008 1.00 2.51 H new ATOM 0 HD3 ARG A 27 4.446 8.827 -1.522 1.00 2.51 H new ATOM 0 HE ARG A 27 2.681 11.201 -1.105 1.00 2.58 H new ATOM 0 HH11 ARG A 27 5.036 9.528 -3.129 1.00 3.73 H new ATOM 0 HH12 ARG A 27 4.865 10.670 -4.466 1.00 3.73 H new ATOM 0 HH21 ARG A 27 2.239 12.474 -2.914 1.00 3.75 H new ATOM 0 HH22 ARG A 27 3.270 12.349 -4.344 1.00 3.75 H new ATOM 440 N ASN A 28 4.861 5.932 -3.443 1.00 1.57 N ATOM 441 CA ASN A 28 6.297 5.807 -3.252 1.00 2.09 C ATOM 442 C ASN A 28 6.906 7.201 -3.159 1.00 1.82 C ATOM 443 O ASN A 28 6.228 8.193 -3.437 1.00 1.58 O ATOM 444 CB ASN A 28 6.933 4.947 -4.359 1.00 2.84 C ATOM 445 CG ASN A 28 6.955 5.588 -5.746 1.00 2.94 C ATOM 446 OD1 ASN A 28 6.995 6.806 -5.899 1.00 2.82 O ATOM 447 ND2 ASN A 28 6.962 4.779 -6.797 1.00 3.83 N ATOM 0 H ASN A 28 4.576 5.982 -4.421 1.00 1.57 H new ATOM 0 HA ASN A 28 6.504 5.284 -2.318 1.00 2.09 H new ATOM 0 HB2 ASN A 28 7.957 4.709 -4.070 1.00 2.84 H new ATOM 0 HB3 ASN A 28 6.391 4.003 -4.421 1.00 2.84 H new ATOM 0 HD21 ASN A 28 7.001 5.167 -7.739 1.00 3.83 H new ATOM 0 HD22 ASN A 28 6.929 3.768 -6.663 1.00 3.83 H new ATOM 454 N GLY A 29 8.187 7.292 -2.816 1.00 2.30 N ATOM 455 CA GLY A 29 8.946 8.530 -2.809 1.00 2.45 C ATOM 456 C GLY A 29 9.852 8.583 -4.034 1.00 2.60 C ATOM 457 O GLY A 29 11.018 8.975 -3.935 1.00 3.32 O ATOM 0 H GLY A 29 8.737 6.483 -2.528 1.00 2.30 H new ATOM 0 HA2 GLY A 29 8.268 9.384 -2.809 1.00 2.45 H new ATOM 0 HA3 GLY A 29 9.543 8.597 -1.900 1.00 2.45 H new ATOM 461 N LYS A 30 9.337 8.171 -5.193 1.00 2.28 N ATOM 462 CA LYS A 30 10.068 8.152 -6.448 1.00 2.74 C ATOM 463 C LYS A 30 9.348 9.020 -7.479 1.00 2.40 C ATOM 464 O LYS A 30 9.966 9.845 -8.150 1.00 3.01 O ATOM 465 CB LYS A 30 10.210 6.720 -6.968 1.00 3.34 C ATOM 466 CG LYS A 30 10.870 5.764 -5.962 1.00 4.35 C ATOM 467 CD LYS A 30 10.887 4.316 -6.476 1.00 5.50 C ATOM 468 CE LYS A 30 11.509 4.176 -7.876 1.00 5.80 C ATOM 469 NZ LYS A 30 11.378 2.807 -8.407 1.00 6.93 N ATOM 0 H LYS A 30 8.378 7.835 -5.281 1.00 2.28 H new ATOM 0 HA LYS A 30 11.067 8.554 -6.277 1.00 2.74 H new ATOM 0 HB2 LYS A 30 9.223 6.337 -7.227 1.00 3.34 H new ATOM 0 HB3 LYS A 30 10.798 6.732 -7.885 1.00 3.34 H new ATOM 0 HG2 LYS A 30 11.891 6.092 -5.765 1.00 4.35 H new ATOM 0 HG3 LYS A 30 10.333 5.807 -5.014 1.00 4.35 H new ATOM 0 HD2 LYS A 30 11.444 3.695 -5.774 1.00 5.50 H new ATOM 0 HD3 LYS A 30 9.866 3.934 -6.499 1.00 5.50 H new ATOM 0 HE2 LYS A 30 11.027 4.876 -8.558 1.00 5.80 H new ATOM 0 HE3 LYS A 30 12.564 4.448 -7.832 1.00 5.80 H new ATOM 0 HZ1 LYS A 30 11.810 2.758 -9.352 1.00 6.93 H new ATOM 0 HZ2 LYS A 30 11.860 2.140 -7.771 1.00 6.93 H new ATOM 0 HZ3 LYS A 30 10.371 2.555 -8.474 1.00 6.93 H new ATOM 483 N GLY A 31 8.050 8.801 -7.655 1.00 1.84 N ATOM 484 CA GLY A 31 7.227 9.494 -8.632 1.00 1.81 C ATOM 485 C GLY A 31 6.138 8.543 -9.097 1.00 1.60 C ATOM 486 O GLY A 31 6.173 8.072 -10.233 1.00 2.36 O ATOM 0 H GLY A 31 7.529 8.117 -7.106 1.00 1.84 H new ATOM 0 HA2 GLY A 31 6.787 10.389 -8.192 1.00 1.81 H new ATOM 0 HA3 GLY A 31 7.834 9.819 -9.477 1.00 1.81 H new ATOM 490 N GLY A 32 5.223 8.180 -8.203 1.00 1.06 N ATOM 491 CA GLY A 32 4.104 7.305 -8.499 1.00 0.96 C ATOM 492 C GLY A 32 3.583 6.642 -7.227 1.00 0.82 C ATOM 493 O GLY A 32 4.095 6.866 -6.128 1.00 1.04 O ATOM 0 H GLY A 32 5.243 8.495 -7.233 1.00 1.06 H new ATOM 0 HA2 GLY A 32 3.304 7.877 -8.970 1.00 0.96 H new ATOM 0 HA3 GLY A 32 4.413 6.541 -9.212 1.00 0.96 H new ATOM 497 N CYS A 33 2.575 5.783 -7.382 1.00 0.69 N ATOM 498 CA CYS A 33 2.270 4.759 -6.389 1.00 0.63 C ATOM 499 C CYS A 33 2.875 3.477 -6.887 1.00 1.11 C ATOM 500 O CYS A 33 3.000 3.319 -8.102 1.00 1.50 O ATOM 501 CB CYS A 33 0.773 4.571 -6.145 1.00 0.64 C ATOM 502 SG CYS A 33 -0.039 5.935 -5.298 1.00 0.90 S ATOM 0 H CYS A 33 1.954 5.779 -8.191 1.00 0.69 H new ATOM 0 HA CYS A 33 2.684 5.068 -5.429 1.00 0.63 H new ATOM 0 HB2 CYS A 33 0.281 4.415 -7.105 1.00 0.64 H new ATOM 0 HB3 CYS A 33 0.627 3.662 -5.561 1.00 0.64 H new ATOM 507 N ASP A 34 3.304 2.600 -5.980 1.00 1.40 N ATOM 508 CA ASP A 34 4.030 1.406 -6.426 1.00 1.99 C ATOM 509 C ASP A 34 3.996 0.265 -5.419 1.00 1.60 C ATOM 510 O ASP A 34 5.029 -0.297 -5.067 1.00 3.22 O ATOM 511 CB ASP A 34 5.466 1.754 -6.838 1.00 3.30 C ATOM 512 CG ASP A 34 6.143 0.576 -7.508 1.00 4.07 C ATOM 513 OD1 ASP A 34 5.636 0.121 -8.557 1.00 5.56 O ATOM 514 OD2 ASP A 34 7.222 0.170 -7.040 1.00 3.80 O ATOM 0 H ASP A 34 3.171 2.683 -4.972 1.00 1.40 H new ATOM 0 HA ASP A 34 3.501 1.038 -7.306 1.00 1.99 H new ATOM 0 HB2 ASP A 34 5.456 2.606 -7.518 1.00 3.30 H new ATOM 0 HB3 ASP A 34 6.037 2.054 -5.959 1.00 3.30 H new ATOM 519 N SER A 35 2.791 -0.111 -5.001 1.00 1.41 N ATOM 520 CA SER A 35 2.538 -1.289 -4.182 1.00 1.02 C ATOM 521 C SER A 35 3.351 -1.331 -2.876 1.00 1.17 C ATOM 522 O SER A 35 4.081 -0.402 -2.543 1.00 2.14 O ATOM 523 CB SER A 35 2.695 -2.571 -5.028 1.00 1.08 C ATOM 524 OG SER A 35 3.971 -2.666 -5.646 1.00 2.26 O ATOM 0 H SER A 35 1.943 0.409 -5.229 1.00 1.41 H new ATOM 0 HA SER A 35 1.503 -1.226 -3.845 1.00 1.02 H new ATOM 0 HB2 SER A 35 2.538 -3.443 -4.393 1.00 1.08 H new ATOM 0 HB3 SER A 35 1.921 -2.592 -5.796 1.00 1.08 H new ATOM 0 HG SER A 35 4.598 -2.060 -5.198 1.00 2.26 H new ATOM 530 N PHE A 36 3.175 -2.422 -2.137 1.00 0.89 N ATOM 531 CA PHE A 36 3.806 -2.849 -0.920 1.00 1.08 C ATOM 532 C PHE A 36 2.975 -3.987 -0.351 1.00 0.97 C ATOM 533 O PHE A 36 1.869 -4.239 -0.839 1.00 0.89 O ATOM 534 CB PHE A 36 3.862 -1.751 0.115 1.00 1.50 C ATOM 535 CG PHE A 36 2.630 -1.022 0.568 1.00 1.46 C ATOM 536 CD1 PHE A 36 1.437 -0.957 -0.177 1.00 2.41 C ATOM 537 CD2 PHE A 36 2.779 -0.233 1.717 1.00 2.31 C ATOM 538 CE1 PHE A 36 0.385 -0.169 0.288 1.00 3.58 C ATOM 539 CE2 PHE A 36 1.673 0.435 2.244 1.00 3.34 C ATOM 540 CZ PHE A 36 0.443 0.342 1.578 1.00 3.88 C ATOM 0 H PHE A 36 2.487 -3.114 -2.432 1.00 0.89 H new ATOM 0 HA PHE A 36 4.829 -3.146 -1.149 1.00 1.08 H new ATOM 0 HB2 PHE A 36 4.318 -2.182 1.006 1.00 1.50 H new ATOM 0 HB3 PHE A 36 4.552 -0.997 -0.263 1.00 1.50 H new ATOM 0 HD1 PHE A 36 1.338 -1.511 -1.099 1.00 2.41 H new ATOM 0 HD2 PHE A 36 3.745 -0.143 2.192 1.00 2.31 H new ATOM 0 HE1 PHE A 36 -0.463 0.041 -0.346 1.00 3.58 H new ATOM 0 HE2 PHE A 36 1.763 1.015 3.151 1.00 3.34 H new ATOM 0 HZ PHE A 36 -0.462 0.669 2.069 1.00 3.88 H new ATOM 550 N TRP A 37 3.510 -4.633 0.677 1.00 1.24 N ATOM 551 CA TRP A 37 2.937 -5.768 1.355 1.00 1.14 C ATOM 552 C TRP A 37 2.789 -5.384 2.813 1.00 1.03 C ATOM 553 O TRP A 37 3.619 -4.649 3.343 1.00 1.31 O ATOM 554 CB TRP A 37 3.909 -6.927 1.194 1.00 1.44 C ATOM 555 CG TRP A 37 4.242 -7.179 -0.238 1.00 1.80 C ATOM 556 CD1 TRP A 37 5.231 -6.577 -0.935 1.00 2.45 C ATOM 557 CD2 TRP A 37 3.521 -8.005 -1.190 1.00 1.97 C ATOM 558 NE1 TRP A 37 5.190 -7.003 -2.243 1.00 3.04 N ATOM 559 CE2 TRP A 37 4.166 -7.897 -2.456 1.00 2.74 C ATOM 560 CE3 TRP A 37 2.382 -8.833 -1.109 1.00 1.72 C ATOM 561 CZ2 TRP A 37 3.733 -8.609 -3.580 1.00 3.09 C ATOM 562 CZ3 TRP A 37 1.900 -9.502 -2.245 1.00 2.07 C ATOM 563 CH2 TRP A 37 2.606 -9.435 -3.459 1.00 2.78 C ATOM 0 H TRP A 37 4.407 -4.356 1.076 1.00 1.24 H new ATOM 0 HA TRP A 37 1.965 -6.057 0.955 1.00 1.14 H new ATOM 0 HB2 TRP A 37 4.824 -6.713 1.747 1.00 1.44 H new ATOM 0 HB3 TRP A 37 3.476 -7.827 1.630 1.00 1.44 H new ATOM 0 HD1 TRP A 37 5.942 -5.872 -0.529 1.00 2.45 H new ATOM 0 HE1 TRP A 37 5.839 -6.694 -2.966 1.00 3.04 H new ATOM 0 HE3 TRP A 37 1.875 -8.954 -0.163 1.00 1.72 H new ATOM 0 HZ2 TRP A 37 4.256 -8.524 -4.521 1.00 3.09 H new ATOM 0 HZ3 TRP A 37 0.983 -10.070 -2.186 1.00 2.07 H new ATOM 0 HH2 TRP A 37 2.278 -10.023 -4.304 1.00 2.78 H new ATOM 574 N ILE A 38 1.718 -5.841 3.449 1.00 0.82 N ATOM 575 CA ILE A 38 1.419 -5.415 4.810 1.00 0.85 C ATOM 576 C ILE A 38 2.288 -6.182 5.812 1.00 1.14 C ATOM 577 O ILE A 38 2.809 -5.597 6.762 1.00 2.82 O ATOM 578 CB ILE A 38 -0.098 -5.455 5.070 1.00 0.85 C ATOM 579 CG1 ILE A 38 -0.838 -5.025 3.783 1.00 0.82 C ATOM 580 CG2 ILE A 38 -0.404 -4.517 6.242 1.00 1.15 C ATOM 581 CD1 ILE A 38 -2.246 -4.497 3.974 1.00 0.92 C ATOM 0 H ILE A 38 1.049 -6.499 3.050 1.00 0.82 H new ATOM 0 HA ILE A 38 1.691 -4.369 4.952 1.00 0.85 H new ATOM 0 HB ILE A 38 -0.434 -6.459 5.329 1.00 0.85 H new ATOM 0 HG12 ILE A 38 -0.246 -4.256 3.287 1.00 0.82 H new ATOM 0 HG13 ILE A 38 -0.880 -5.880 3.108 1.00 0.82 H new ATOM 0 HG21 ILE A 38 -1.475 -4.527 6.446 1.00 1.15 H new ATOM 0 HG22 ILE A 38 0.138 -4.851 7.127 1.00 1.15 H new ATOM 0 HG23 ILE A 38 -0.093 -3.504 5.988 1.00 1.15 H new ATOM 0 HD11 ILE A 38 -2.667 -4.226 3.006 1.00 0.92 H new ATOM 0 HD12 ILE A 38 -2.864 -5.267 4.436 1.00 0.92 H new ATOM 0 HD13 ILE A 38 -2.221 -3.618 4.617 1.00 0.92 H new ATOM 593 N CYS A 39 2.496 -7.474 5.528 1.00 0.98 N ATOM 594 CA CYS A 39 3.359 -8.412 6.255 1.00 0.87 C ATOM 595 C CYS A 39 2.676 -8.820 7.565 1.00 1.04 C ATOM 596 O CYS A 39 2.041 -7.989 8.206 1.00 1.24 O ATOM 597 CB CYS A 39 4.750 -7.818 6.509 1.00 1.01 C ATOM 598 SG CYS A 39 6.226 -8.854 6.648 1.00 1.43 S ATOM 0 H CYS A 39 2.037 -7.920 4.734 1.00 0.98 H new ATOM 0 HA CYS A 39 3.507 -9.301 5.642 1.00 0.87 H new ATOM 0 HB2 CYS A 39 4.940 -7.108 5.704 1.00 1.01 H new ATOM 0 HB3 CYS A 39 4.682 -7.243 7.432 1.00 1.01 H new ATOM 603 N PRO A 40 2.749 -10.090 7.974 1.00 1.17 N ATOM 604 CA PRO A 40 1.975 -10.628 9.083 1.00 1.38 C ATOM 605 C PRO A 40 2.473 -10.090 10.427 1.00 1.68 C ATOM 606 O PRO A 40 1.730 -10.058 11.405 1.00 1.93 O ATOM 607 CB PRO A 40 2.124 -12.147 8.970 1.00 1.57 C ATOM 608 CG PRO A 40 3.455 -12.354 8.241 1.00 1.67 C ATOM 609 CD PRO A 40 3.672 -11.064 7.446 1.00 1.23 C ATOM 0 HA PRO A 40 0.928 -10.330 9.037 1.00 1.38 H new ATOM 0 HB2 PRO A 40 2.133 -12.618 9.953 1.00 1.57 H new ATOM 0 HB3 PRO A 40 1.296 -12.586 8.414 1.00 1.57 H new ATOM 0 HG2 PRO A 40 4.269 -12.526 8.945 1.00 1.67 H new ATOM 0 HG3 PRO A 40 3.414 -13.222 7.583 1.00 1.67 H new ATOM 0 HD2 PRO A 40 4.700 -10.716 7.546 1.00 1.23 H new ATOM 0 HD3 PRO A 40 3.494 -11.230 6.384 1.00 1.23 H new ATOM 617 N GLU A 41 3.741 -9.686 10.486 1.00 1.79 N ATOM 618 CA GLU A 41 4.334 -9.023 11.638 1.00 2.12 C ATOM 619 C GLU A 41 3.493 -7.790 12.012 1.00 2.06 C ATOM 620 O GLU A 41 3.138 -7.577 13.176 1.00 2.37 O ATOM 621 CB GLU A 41 5.795 -8.682 11.279 1.00 2.31 C ATOM 622 CG GLU A 41 6.763 -8.825 12.456 1.00 3.02 C ATOM 623 CD GLU A 41 6.804 -7.596 13.326 1.00 2.45 C ATOM 624 OE1 GLU A 41 5.953 -7.470 14.226 1.00 2.60 O ATOM 625 OE2 GLU A 41 7.714 -6.768 13.127 1.00 3.31 O ATOM 0 H GLU A 41 4.396 -9.815 9.715 1.00 1.79 H new ATOM 0 HA GLU A 41 4.342 -9.663 12.520 1.00 2.12 H new ATOM 0 HB2 GLU A 41 6.123 -9.333 10.468 1.00 2.31 H new ATOM 0 HB3 GLU A 41 5.839 -7.659 10.905 1.00 2.31 H new ATOM 0 HG2 GLU A 41 6.470 -9.684 13.060 1.00 3.02 H new ATOM 0 HG3 GLU A 41 7.764 -9.030 12.076 1.00 3.02 H new ATOM 632 N ASP A 42 3.127 -6.993 11.010 1.00 1.77 N ATOM 633 CA ASP A 42 2.212 -5.884 11.214 1.00 1.74 C ATOM 634 C ASP A 42 0.783 -6.399 11.115 1.00 2.10 C ATOM 635 O ASP A 42 0.530 -7.479 10.583 1.00 3.47 O ATOM 636 CB ASP A 42 2.454 -4.800 10.167 1.00 1.63 C ATOM 637 CG ASP A 42 2.150 -3.425 10.717 1.00 1.85 C ATOM 638 OD1 ASP A 42 1.002 -3.170 11.140 1.00 2.88 O ATOM 639 OD2 ASP A 42 3.096 -2.612 10.732 1.00 2.38 O ATOM 0 H ASP A 42 3.453 -7.099 10.049 1.00 1.77 H new ATOM 0 HA ASP A 42 2.378 -5.451 12.200 1.00 1.74 H new ATOM 0 HB2 ASP A 42 3.491 -4.839 9.833 1.00 1.63 H new ATOM 0 HB3 ASP A 42 1.831 -4.990 9.293 1.00 1.63 H new ATOM 644 N HIS A 43 -0.172 -5.609 11.584 1.00 1.61 N ATOM 645 CA HIS A 43 -1.571 -5.898 11.375 1.00 1.96 C ATOM 646 C HIS A 43 -2.343 -4.597 11.534 1.00 2.04 C ATOM 647 O HIS A 43 -3.104 -4.396 12.476 1.00 3.23 O ATOM 648 CB HIS A 43 -2.025 -7.064 12.279 1.00 2.47 C ATOM 649 CG HIS A 43 -2.857 -8.117 11.579 1.00 2.13 C ATOM 650 ND1 HIS A 43 -3.741 -8.983 12.189 1.00 2.66 N ATOM 651 CD2 HIS A 43 -2.749 -8.505 10.266 1.00 1.94 C ATOM 652 CE1 HIS A 43 -4.178 -9.847 11.258 1.00 2.74 C ATOM 653 NE2 HIS A 43 -3.581 -9.615 10.075 1.00 2.46 N ATOM 0 H HIS A 43 0.006 -4.757 12.116 1.00 1.61 H new ATOM 0 HA HIS A 43 -1.773 -6.260 10.367 1.00 1.96 H new ATOM 0 HB2 HIS A 43 -1.142 -7.541 12.705 1.00 2.47 H new ATOM 0 HB3 HIS A 43 -2.601 -6.659 13.111 1.00 2.47 H new ATOM 0 HD2 HIS A 43 -2.132 -8.037 9.514 1.00 1.94 H new ATOM 0 HE1 HIS A 43 -4.909 -10.622 11.435 1.00 2.74 H new ATOM 0 HE2 HIS A 43 -3.709 -10.142 9.211 1.00 2.46 H new ATOM 661 N THR A 44 -2.176 -3.715 10.558 1.00 1.20 N ATOM 662 CA THR A 44 -2.620 -2.330 10.591 1.00 1.29 C ATOM 663 C THR A 44 -4.114 -2.214 10.241 1.00 1.45 C ATOM 664 O THR A 44 -4.601 -1.139 9.890 1.00 1.65 O ATOM 665 CB THR A 44 -1.684 -1.544 9.636 1.00 1.33 C ATOM 666 OG1 THR A 44 -2.030 -0.188 9.441 1.00 1.64 O ATOM 667 CG2 THR A 44 -1.545 -2.175 8.249 1.00 1.52 C ATOM 0 H THR A 44 -1.707 -3.956 9.685 1.00 1.20 H new ATOM 0 HA THR A 44 -2.548 -1.903 11.591 1.00 1.29 H new ATOM 0 HB THR A 44 -0.736 -1.595 10.172 1.00 1.33 H new ATOM 0 HG1 THR A 44 -2.998 -0.079 9.545 1.00 1.64 H new ATOM 0 HG21 THR A 44 -0.875 -1.569 7.639 1.00 1.52 H new ATOM 0 HG22 THR A 44 -1.136 -3.181 8.346 1.00 1.52 H new ATOM 0 HG23 THR A 44 -2.524 -2.226 7.772 1.00 1.52 H new ATOM 675 N GLY A 45 -4.888 -3.302 10.249 1.00 1.52 N ATOM 676 CA GLY A 45 -6.272 -3.271 9.783 1.00 1.70 C ATOM 677 C GLY A 45 -6.371 -3.222 8.255 1.00 1.74 C ATOM 678 O GLY A 45 -7.379 -3.644 7.694 1.00 2.38 O ATOM 0 H GLY A 45 -4.576 -4.217 10.575 1.00 1.52 H new ATOM 0 HA2 GLY A 45 -6.796 -4.153 10.151 1.00 1.70 H new ATOM 0 HA3 GLY A 45 -6.776 -2.402 10.205 1.00 1.70 H new ATOM 682 N ALA A 46 -5.340 -2.701 7.582 1.00 1.37 N ATOM 683 CA ALA A 46 -5.166 -2.708 6.144 1.00 1.48 C ATOM 684 C ALA A 46 -6.382 -2.113 5.445 1.00 1.15 C ATOM 685 O ALA A 46 -7.270 -2.805 4.937 1.00 1.69 O ATOM 686 CB ALA A 46 -4.763 -4.093 5.660 1.00 2.17 C ATOM 0 H ALA A 46 -4.567 -2.240 8.062 1.00 1.37 H new ATOM 0 HA ALA A 46 -4.337 -2.055 5.870 1.00 1.48 H new ATOM 0 HB1 ALA A 46 -4.637 -4.078 4.577 1.00 2.17 H new ATOM 0 HB2 ALA A 46 -3.824 -4.384 6.130 1.00 2.17 H new ATOM 0 HB3 ALA A 46 -5.539 -4.811 5.925 1.00 2.17 H new ATOM 692 N ASP A 47 -6.394 -0.787 5.442 1.00 1.15 N ATOM 693 CA ASP A 47 -7.395 0.083 4.886 1.00 1.58 C ATOM 694 C ASP A 47 -6.603 0.964 3.926 1.00 1.90 C ATOM 695 O ASP A 47 -5.659 1.615 4.371 1.00 3.36 O ATOM 696 CB ASP A 47 -7.986 0.861 6.067 1.00 2.17 C ATOM 697 CG ASP A 47 -9.038 1.839 5.641 1.00 2.92 C ATOM 698 OD1 ASP A 47 -9.806 1.494 4.724 1.00 2.95 O ATOM 699 OD2 ASP A 47 -9.147 2.908 6.282 1.00 4.03 O ATOM 0 H ASP A 47 -5.633 -0.257 5.868 1.00 1.15 H new ATOM 0 HA ASP A 47 -8.222 -0.395 4.361 1.00 1.58 H new ATOM 0 HB2 ASP A 47 -8.415 0.159 6.782 1.00 2.17 H new ATOM 0 HB3 ASP A 47 -7.187 1.393 6.583 1.00 2.17 H new ATOM 704 N TYR A 48 -6.866 0.885 2.624 1.00 1.10 N ATOM 705 CA TYR A 48 -6.026 1.486 1.587 1.00 1.05 C ATOM 706 C TYR A 48 -6.799 1.611 0.269 1.00 1.07 C ATOM 707 O TYR A 48 -7.900 1.068 0.128 1.00 1.17 O ATOM 708 CB TYR A 48 -4.751 0.655 1.398 1.00 1.00 C ATOM 709 CG TYR A 48 -5.042 -0.798 1.162 1.00 2.14 C ATOM 710 CD1 TYR A 48 -5.565 -1.209 -0.075 1.00 3.55 C ATOM 711 CD2 TYR A 48 -5.061 -1.676 2.257 1.00 3.32 C ATOM 712 CE1 TYR A 48 -6.392 -2.338 -0.128 1.00 5.04 C ATOM 713 CE2 TYR A 48 -5.830 -2.842 2.176 1.00 4.73 C ATOM 714 CZ TYR A 48 -6.589 -3.088 1.033 1.00 5.34 C ATOM 715 OH TYR A 48 -7.485 -4.110 1.049 1.00 6.96 O ATOM 0 H TYR A 48 -7.680 0.395 2.253 1.00 1.10 H new ATOM 0 HA TYR A 48 -5.742 2.490 1.903 1.00 1.05 H new ATOM 0 HB2 TYR A 48 -4.185 1.051 0.555 1.00 1.00 H new ATOM 0 HB3 TYR A 48 -4.120 0.757 2.281 1.00 1.00 H new ATOM 0 HD1 TYR A 48 -5.332 -0.660 -0.976 1.00 3.55 H new ATOM 0 HD2 TYR A 48 -4.491 -1.455 3.148 1.00 3.32 H new ATOM 0 HE1 TYR A 48 -6.870 -2.624 -1.053 1.00 5.04 H new ATOM 0 HE2 TYR A 48 -5.836 -3.547 2.994 1.00 4.73 H new ATOM 0 HH TYR A 48 -7.129 -4.865 0.536 1.00 6.96 H new ATOM 725 N TYR A 49 -6.235 2.331 -0.703 1.00 1.11 N ATOM 726 CA TYR A 49 -6.817 2.433 -2.032 1.00 1.25 C ATOM 727 C TYR A 49 -6.680 1.100 -2.760 1.00 1.39 C ATOM 728 O TYR A 49 -5.575 0.644 -3.024 1.00 1.47 O ATOM 729 CB TYR A 49 -6.189 3.584 -2.824 1.00 1.29 C ATOM 730 CG TYR A 49 -6.833 4.931 -2.538 1.00 1.44 C ATOM 731 CD1 TYR A 49 -8.225 5.100 -2.671 1.00 1.45 C ATOM 732 CD2 TYR A 49 -6.048 6.015 -2.119 1.00 1.86 C ATOM 733 CE1 TYR A 49 -8.822 6.335 -2.376 1.00 1.72 C ATOM 734 CE2 TYR A 49 -6.657 7.223 -1.738 1.00 2.13 C ATOM 735 CZ TYR A 49 -8.037 7.393 -1.898 1.00 2.02 C ATOM 736 OH TYR A 49 -8.597 8.591 -1.584 1.00 2.39 O ATOM 0 H TYR A 49 -5.367 2.855 -0.587 1.00 1.11 H new ATOM 0 HA TYR A 49 -7.879 2.660 -1.937 1.00 1.25 H new ATOM 0 HB2 TYR A 49 -5.126 3.640 -2.589 1.00 1.29 H new ATOM 0 HB3 TYR A 49 -6.269 3.369 -3.890 1.00 1.29 H new ATOM 0 HD1 TYR A 49 -8.837 4.274 -3.002 1.00 1.45 H new ATOM 0 HD2 TYR A 49 -4.972 5.921 -2.089 1.00 1.86 H new ATOM 0 HE1 TYR A 49 -9.884 6.470 -2.517 1.00 1.72 H new ATOM 0 HE2 TYR A 49 -6.060 8.021 -1.321 1.00 2.13 H new ATOM 0 HH TYR A 49 -9.519 8.452 -1.284 1.00 2.39 H new ATOM 746 N SER A 50 -7.810 0.470 -3.071 1.00 1.58 N ATOM 747 CA SER A 50 -7.872 -0.908 -3.530 1.00 1.72 C ATOM 748 C SER A 50 -7.374 -1.106 -4.960 1.00 1.67 C ATOM 749 O SER A 50 -7.278 -2.252 -5.402 1.00 2.00 O ATOM 750 CB SER A 50 -9.313 -1.418 -3.386 1.00 1.97 C ATOM 751 OG SER A 50 -10.247 -0.422 -3.782 1.00 2.04 O ATOM 0 H SER A 50 -8.725 0.916 -3.008 1.00 1.58 H new ATOM 0 HA SER A 50 -7.194 -1.487 -2.903 1.00 1.72 H new ATOM 0 HB2 SER A 50 -9.449 -2.312 -3.995 1.00 1.97 H new ATOM 0 HB3 SER A 50 -9.499 -1.706 -2.351 1.00 1.97 H new ATOM 0 HG SER A 50 -11.158 -0.770 -3.683 1.00 2.04 H new ATOM 757 N SER A 51 -7.089 -0.038 -5.704 1.00 1.44 N ATOM 758 CA SER A 51 -6.504 -0.144 -7.024 1.00 1.37 C ATOM 759 C SER A 51 -5.293 0.774 -7.099 1.00 1.11 C ATOM 760 O SER A 51 -5.259 1.833 -6.465 1.00 1.02 O ATOM 761 CB SER A 51 -7.548 0.201 -8.087 1.00 1.56 C ATOM 762 OG SER A 51 -8.063 1.511 -7.915 1.00 1.73 O ATOM 0 H SER A 51 -7.260 0.921 -5.402 1.00 1.44 H new ATOM 0 HA SER A 51 -6.175 -1.166 -7.214 1.00 1.37 H new ATOM 0 HB2 SER A 51 -7.101 0.114 -9.077 1.00 1.56 H new ATOM 0 HB3 SER A 51 -8.365 -0.519 -8.041 1.00 1.56 H new ATOM 0 HG SER A 51 -8.726 1.696 -8.613 1.00 1.73 H new ATOM 768 N TYR A 52 -4.319 0.386 -7.916 1.00 1.06 N ATOM 769 CA TYR A 52 -3.181 1.218 -8.243 1.00 0.91 C ATOM 770 C TYR A 52 -3.685 2.569 -8.720 1.00 0.78 C ATOM 771 O TYR A 52 -3.221 3.601 -8.248 1.00 0.63 O ATOM 772 CB TYR A 52 -2.339 0.534 -9.320 1.00 1.06 C ATOM 773 CG TYR A 52 -1.079 1.277 -9.707 1.00 1.07 C ATOM 774 CD1 TYR A 52 -1.136 2.286 -10.688 1.00 1.12 C ATOM 775 CD2 TYR A 52 0.170 0.843 -9.225 1.00 1.27 C ATOM 776 CE1 TYR A 52 0.048 2.863 -11.169 1.00 1.33 C ATOM 777 CE2 TYR A 52 1.351 1.395 -9.743 1.00 1.55 C ATOM 778 CZ TYR A 52 1.291 2.430 -10.690 1.00 1.55 C ATOM 779 OH TYR A 52 2.419 2.994 -11.196 1.00 1.97 O ATOM 0 H TYR A 52 -4.303 -0.527 -8.372 1.00 1.06 H new ATOM 0 HA TYR A 52 -2.552 1.365 -7.365 1.00 0.91 H new ATOM 0 HB2 TYR A 52 -2.064 -0.461 -8.969 1.00 1.06 H new ATOM 0 HB3 TYR A 52 -2.953 0.400 -10.211 1.00 1.06 H new ATOM 0 HD1 TYR A 52 -2.091 2.615 -11.070 1.00 1.12 H new ATOM 0 HD2 TYR A 52 0.219 0.085 -8.457 1.00 1.27 H new ATOM 0 HE1 TYR A 52 0.001 3.645 -11.912 1.00 1.33 H new ATOM 0 HE2 TYR A 52 2.309 1.023 -9.412 1.00 1.55 H new ATOM 0 HH TYR A 52 3.008 3.264 -10.461 1.00 1.97 H new ATOM 789 N ARG A 53 -4.604 2.565 -9.688 1.00 0.89 N ATOM 790 CA ARG A 53 -5.124 3.804 -10.237 1.00 0.89 C ATOM 791 C ARG A 53 -5.681 4.717 -9.151 1.00 0.83 C ATOM 792 O ARG A 53 -5.508 5.927 -9.250 1.00 0.81 O ATOM 793 CB ARG A 53 -6.110 3.567 -11.384 1.00 1.13 C ATOM 794 CG ARG A 53 -7.420 2.867 -11.005 1.00 2.18 C ATOM 795 CD ARG A 53 -8.495 3.756 -10.352 1.00 3.48 C ATOM 796 NE ARG A 53 -9.847 3.231 -10.584 1.00 4.63 N ATOM 797 CZ ARG A 53 -10.973 3.912 -10.322 1.00 5.99 C ATOM 798 NH1 ARG A 53 -10.918 5.090 -9.701 1.00 6.76 N ATOM 799 NH2 ARG A 53 -12.130 3.398 -10.727 1.00 7.02 N ATOM 0 H ARG A 53 -4.997 1.719 -10.101 1.00 0.89 H new ATOM 0 HA ARG A 53 -4.281 4.334 -10.679 1.00 0.89 H new ATOM 0 HB2 ARG A 53 -6.352 4.530 -11.835 1.00 1.13 H new ATOM 0 HB3 ARG A 53 -5.611 2.973 -12.150 1.00 1.13 H new ATOM 0 HG2 ARG A 53 -7.844 2.420 -11.904 1.00 2.18 H new ATOM 0 HG3 ARG A 53 -7.188 2.050 -10.322 1.00 2.18 H new ATOM 0 HD2 ARG A 53 -8.310 3.824 -9.280 1.00 3.48 H new ATOM 0 HD3 ARG A 53 -8.423 4.767 -10.752 1.00 3.48 H new ATOM 0 HE ARG A 53 -9.935 2.290 -10.968 1.00 4.63 H new ATOM 0 HH11 ARG A 53 -10.017 5.478 -9.422 1.00 6.76 H new ATOM 0 HH12 ARG A 53 -11.777 5.603 -9.504 1.00 6.76 H new ATOM 0 HH21 ARG A 53 -12.146 2.507 -11.224 1.00 7.02 H new ATOM 0 HH22 ARG A 53 -13.001 3.894 -10.541 1.00 7.02 H new ATOM 813 N ASP A 54 -6.348 4.173 -8.130 1.00 0.93 N ATOM 814 CA ASP A 54 -6.953 5.020 -7.114 1.00 1.01 C ATOM 815 C ASP A 54 -5.833 5.705 -6.354 1.00 0.82 C ATOM 816 O ASP A 54 -5.827 6.926 -6.240 1.00 0.87 O ATOM 817 CB ASP A 54 -7.855 4.234 -6.146 1.00 1.23 C ATOM 818 CG ASP A 54 -9.331 4.236 -6.489 1.00 1.71 C ATOM 819 OD1 ASP A 54 -9.787 5.164 -7.195 1.00 2.88 O ATOM 820 OD2 ASP A 54 -10.039 3.341 -5.981 1.00 2.19 O ATOM 0 H ASP A 54 -6.478 3.171 -7.991 1.00 0.93 H new ATOM 0 HA ASP A 54 -7.598 5.749 -7.604 1.00 1.01 H new ATOM 0 HB2 ASP A 54 -7.509 3.201 -6.111 1.00 1.23 H new ATOM 0 HB3 ASP A 54 -7.731 4.646 -5.145 1.00 1.23 H new ATOM 825 N CYS A 55 -4.866 4.928 -5.865 1.00 0.65 N ATOM 826 CA CYS A 55 -3.718 5.502 -5.178 1.00 0.49 C ATOM 827 C CYS A 55 -3.052 6.559 -6.050 1.00 0.48 C ATOM 828 O CYS A 55 -2.818 7.690 -5.630 1.00 0.61 O ATOM 829 CB CYS A 55 -2.733 4.392 -4.828 1.00 0.40 C ATOM 830 SG CYS A 55 -1.284 4.962 -3.932 1.00 0.61 S ATOM 0 H CYS A 55 -4.857 3.910 -5.933 1.00 0.65 H new ATOM 0 HA CYS A 55 -4.050 5.985 -4.259 1.00 0.49 H new ATOM 0 HB2 CYS A 55 -3.246 3.640 -4.229 1.00 0.40 H new ATOM 0 HB3 CYS A 55 -2.411 3.902 -5.747 1.00 0.40 H new ATOM 835 N PHE A 56 -2.765 6.185 -7.292 1.00 0.48 N ATOM 836 CA PHE A 56 -2.051 7.026 -8.226 1.00 0.61 C ATOM 837 C PHE A 56 -2.797 8.348 -8.370 1.00 0.76 C ATOM 838 O PHE A 56 -2.249 9.405 -8.107 1.00 0.90 O ATOM 839 CB PHE A 56 -1.873 6.292 -9.557 1.00 0.69 C ATOM 840 CG PHE A 56 -0.799 6.890 -10.436 1.00 0.96 C ATOM 841 CD1 PHE A 56 -1.062 8.044 -11.196 1.00 1.31 C ATOM 842 CD2 PHE A 56 0.460 6.265 -10.524 1.00 1.19 C ATOM 843 CE1 PHE A 56 -0.087 8.539 -12.077 1.00 1.55 C ATOM 844 CE2 PHE A 56 1.424 6.747 -11.424 1.00 1.50 C ATOM 845 CZ PHE A 56 1.145 7.877 -12.209 1.00 1.56 C ATOM 0 H PHE A 56 -3.028 5.277 -7.676 1.00 0.48 H new ATOM 0 HA PHE A 56 -1.050 7.251 -7.859 1.00 0.61 H new ATOM 0 HB2 PHE A 56 -1.629 5.249 -9.358 1.00 0.69 H new ATOM 0 HB3 PHE A 56 -2.820 6.300 -10.097 1.00 0.69 H new ATOM 0 HD1 PHE A 56 -2.012 8.549 -11.102 1.00 1.31 H new ATOM 0 HD2 PHE A 56 0.684 5.414 -9.898 1.00 1.19 H new ATOM 0 HE1 PHE A 56 -0.285 9.430 -12.654 1.00 1.55 H new ATOM 0 HE2 PHE A 56 2.378 6.249 -11.512 1.00 1.50 H new ATOM 0 HZ PHE A 56 1.878 8.238 -12.915 1.00 1.56 H new ATOM 855 N ASN A 57 -4.072 8.316 -8.742 1.00 0.84 N ATOM 856 CA ASN A 57 -4.827 9.550 -8.919 1.00 1.06 C ATOM 857 C ASN A 57 -5.007 10.288 -7.597 1.00 1.21 C ATOM 858 O ASN A 57 -5.174 11.509 -7.591 1.00 1.38 O ATOM 859 CB ASN A 57 -6.184 9.281 -9.577 1.00 1.19 C ATOM 860 CG ASN A 57 -6.030 8.939 -11.053 1.00 1.82 C ATOM 861 OD1 ASN A 57 -5.919 9.827 -11.896 1.00 2.72 O ATOM 862 ND2 ASN A 57 -5.981 7.658 -11.392 1.00 2.06 N ATOM 0 H ASN A 57 -4.598 7.462 -8.925 1.00 0.84 H new ATOM 0 HA ASN A 57 -4.249 10.191 -9.584 1.00 1.06 H new ATOM 0 HB2 ASN A 57 -6.683 8.460 -9.062 1.00 1.19 H new ATOM 0 HB3 ASN A 57 -6.822 10.158 -9.470 1.00 1.19 H new ATOM 0 HD21 ASN A 57 -5.849 7.393 -12.368 1.00 2.06 H new ATOM 0 HD22 ASN A 57 -6.075 6.937 -10.677 1.00 2.06 H new ATOM 869 N ALA A 58 -4.979 9.583 -6.468 1.00 1.22 N ATOM 870 CA ALA A 58 -5.169 10.198 -5.169 1.00 1.41 C ATOM 871 C ALA A 58 -3.956 11.030 -4.750 1.00 1.47 C ATOM 872 O ALA A 58 -4.151 12.076 -4.133 1.00 1.74 O ATOM 873 CB ALA A 58 -5.521 9.144 -4.120 1.00 1.44 C ATOM 0 H ALA A 58 -4.824 8.575 -6.434 1.00 1.22 H new ATOM 0 HA ALA A 58 -6.009 10.888 -5.247 1.00 1.41 H new ATOM 0 HB1 ALA A 58 -5.659 9.626 -3.152 1.00 1.44 H new ATOM 0 HB2 ALA A 58 -6.442 8.637 -4.408 1.00 1.44 H new ATOM 0 HB3 ALA A 58 -4.713 8.416 -4.050 1.00 1.44 H new ATOM 879 N CYS A 59 -2.724 10.604 -5.044 1.00 1.35 N ATOM 880 CA CYS A 59 -1.531 11.369 -4.640 1.00 1.51 C ATOM 881 C CYS A 59 -0.828 12.077 -5.788 1.00 1.39 C ATOM 882 O CYS A 59 -0.146 13.074 -5.553 1.00 1.66 O ATOM 883 CB CYS A 59 -0.447 10.503 -4.000 1.00 1.95 C ATOM 884 SG CYS A 59 -0.754 9.883 -2.353 1.00 1.68 S ATOM 0 H CYS A 59 -2.523 9.744 -5.554 1.00 1.35 H new ATOM 0 HA CYS A 59 -1.950 12.087 -3.934 1.00 1.51 H new ATOM 0 HB2 CYS A 59 -0.269 9.649 -4.653 1.00 1.95 H new ATOM 0 HB3 CYS A 59 0.476 11.083 -3.975 1.00 1.95 H new ATOM 889 N ILE A 60 -0.859 11.497 -6.981 1.00 1.19 N ATOM 890 CA ILE A 60 0.122 11.770 -8.013 1.00 1.26 C ATOM 891 C ILE A 60 -0.480 12.752 -9.014 1.00 1.49 C ATOM 892 O ILE A 60 -1.579 12.449 -9.524 1.00 2.17 O ATOM 893 CB ILE A 60 0.628 10.456 -8.640 1.00 1.11 C ATOM 894 CG1 ILE A 60 0.924 9.348 -7.602 1.00 0.88 C ATOM 895 CG2 ILE A 60 1.876 10.731 -9.485 1.00 1.38 C ATOM 896 CD1 ILE A 60 2.001 9.673 -6.559 1.00 0.97 C ATOM 0 H ILE A 60 -1.571 10.821 -7.257 1.00 1.19 H new ATOM 0 HA ILE A 60 1.009 12.245 -7.594 1.00 1.26 H new ATOM 0 HB ILE A 60 -0.180 10.080 -9.267 1.00 1.11 H new ATOM 0 HG12 ILE A 60 -0.002 9.113 -7.077 1.00 0.88 H new ATOM 0 HG13 ILE A 60 1.225 8.447 -8.137 1.00 0.88 H new ATOM 0 HG21 ILE A 60 2.230 9.799 -9.926 1.00 1.38 H new ATOM 0 HG22 ILE A 60 1.630 11.437 -10.278 1.00 1.38 H new ATOM 0 HG23 ILE A 60 2.658 11.153 -8.853 1.00 1.38 H new ATOM 0 HD11 ILE A 60 2.123 8.825 -5.885 1.00 0.97 H new ATOM 0 HD12 ILE A 60 2.946 9.875 -7.063 1.00 0.97 H new ATOM 0 HD13 ILE A 60 1.700 10.550 -5.987 1.00 0.97 H new