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 Set 1.1: A 50 SER OG : rot 180:sc= 0.094 USER MOD Set 1.2: A 51 SER OG : rot 122:sc= 1.29 USER MOD Single : A 7 LYS NZ :NH3+ -114:sc= 1.53 (180deg=-1.49!) USER MOD Single : A 17 SER OG : rot 84:sc= 1.55 USER MOD Single : A 18 ASN : amide:sc= -0.208 X(o=-0.21,f=-0.12) USER MOD Single : A 25 TYR OH : rot 165:sc= 0.191 USER MOD Single : A 28 ASN : amide:sc= -0.129 K(o=-0.13,f=-14!) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 SER OG : rot -107:sc= 0.197 USER MOD Single : A 43 HIS : no HD1:sc= -0.421 X(o=-0.42,f=-0.14) USER MOD Single : A 44 THR OG1 : rot -40:sc= 0.817 USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 TYR OH : rot 165:sc= -0.144 USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 57 ASN : amide:sc= 0.0949 K(o=0.095,f=-0.69) USER MOD ----------------------------------------------------------------- ATOM 36 N ARG A 3 -7.105 7.795 5.058 1.00 4.27 N ATOM 37 CA ARG A 3 -5.714 8.049 4.697 1.00 2.95 C ATOM 38 C ARG A 3 -5.139 6.752 4.116 1.00 2.67 C ATOM 39 O ARG A 3 -4.569 5.946 4.849 1.00 3.18 O ATOM 40 CB ARG A 3 -4.931 8.592 5.910 1.00 3.54 C ATOM 41 CG ARG A 3 -3.530 9.085 5.503 1.00 3.71 C ATOM 42 CD ARG A 3 -2.778 9.802 6.640 1.00 4.93 C ATOM 43 NE ARG A 3 -3.383 11.100 6.990 1.00 5.64 N ATOM 44 CZ ARG A 3 -2.828 12.039 7.777 1.00 6.83 C ATOM 45 NH1 ARG A 3 -1.516 12.057 7.994 1.00 7.44 N ATOM 46 NH2 ARG A 3 -3.622 12.945 8.340 1.00 7.84 N ATOM 0 HA ARG A 3 -5.632 8.825 3.936 1.00 2.95 H new ATOM 0 HB2 ARG A 3 -5.487 9.411 6.367 1.00 3.54 H new ATOM 0 HB3 ARG A 3 -4.838 7.810 6.664 1.00 3.54 H new ATOM 0 HG2 ARG A 3 -2.938 8.234 5.166 1.00 3.71 H new ATOM 0 HG3 ARG A 3 -3.624 9.764 4.655 1.00 3.71 H new ATOM 0 HD2 ARG A 3 -2.765 9.162 7.522 1.00 4.93 H new ATOM 0 HD3 ARG A 3 -1.741 9.957 6.343 1.00 4.93 H new ATOM 0 HE ARG A 3 -4.304 11.304 6.601 1.00 5.64 H new ATOM 0 HH11 ARG A 3 -0.918 11.353 7.561 1.00 7.44 H new ATOM 0 HH12 ARG A 3 -1.108 12.775 8.593 1.00 7.44 H new ATOM 0 HH21 ARG A 3 -4.627 12.917 8.171 1.00 7.84 H new ATOM 0 HH22 ARG A 3 -3.226 13.667 8.941 1.00 7.84 H new ATOM 60 N LEU A 4 -5.367 6.519 2.820 1.00 2.35 N ATOM 61 CA LEU A 4 -4.852 5.360 2.092 1.00 2.31 C ATOM 62 C LEU A 4 -3.701 5.752 1.175 1.00 1.95 C ATOM 63 O LEU A 4 -2.934 4.896 0.758 1.00 2.33 O ATOM 64 CB LEU A 4 -5.938 4.660 1.268 1.00 2.67 C ATOM 65 CG LEU A 4 -7.190 4.314 2.069 1.00 3.17 C ATOM 66 CD1 LEU A 4 -8.098 3.350 1.302 1.00 3.41 C ATOM 67 CD2 LEU A 4 -6.872 3.734 3.443 1.00 3.05 C ATOM 0 H LEU A 4 -5.925 7.144 2.238 1.00 2.35 H new ATOM 0 HA LEU A 4 -4.493 4.662 2.848 1.00 2.31 H new ATOM 0 HB2 LEU A 4 -6.218 5.302 0.433 1.00 2.67 H new ATOM 0 HB3 LEU A 4 -5.525 3.745 0.843 1.00 2.67 H new ATOM 0 HG LEU A 4 -7.715 5.258 2.220 1.00 3.17 H new ATOM 0 HD11 LEU A 4 -8.980 3.125 1.902 1.00 3.41 H new ATOM 0 HD12 LEU A 4 -8.406 3.810 0.363 1.00 3.41 H new ATOM 0 HD13 LEU A 4 -7.556 2.427 1.094 1.00 3.41 H new ATOM 0 HD21 LEU A 4 -7.801 3.507 3.966 1.00 3.05 H new ATOM 0 HD22 LEU A 4 -6.289 2.820 3.326 1.00 3.05 H new ATOM 0 HD23 LEU A 4 -6.298 4.459 4.020 1.00 3.05 H new ATOM 79 N CYS A 5 -3.579 7.033 0.815 1.00 1.59 N ATOM 80 CA CYS A 5 -2.419 7.457 0.048 1.00 1.36 C ATOM 81 C CYS A 5 -1.155 7.233 0.868 1.00 1.07 C ATOM 82 O CYS A 5 -0.272 6.475 0.490 1.00 0.95 O ATOM 83 CB CYS A 5 -2.516 8.922 -0.379 1.00 1.47 C ATOM 84 SG CYS A 5 -0.874 9.500 -0.870 1.00 1.78 S ATOM 0 H CYS A 5 -4.249 7.769 1.037 1.00 1.59 H new ATOM 0 HA CYS A 5 -2.383 6.857 -0.861 1.00 1.36 H new ATOM 0 HB2 CYS A 5 -3.216 9.027 -1.208 1.00 1.47 H new ATOM 0 HB3 CYS A 5 -2.899 9.529 0.441 1.00 1.47 H new ATOM 89 N ILE A 6 -1.030 7.953 1.971 1.00 1.29 N ATOM 90 CA ILE A 6 0.119 7.898 2.833 1.00 1.31 C ATOM 91 C ILE A 6 0.002 6.650 3.696 1.00 1.68 C ATOM 92 O ILE A 6 -1.106 6.299 4.090 1.00 2.46 O ATOM 93 CB ILE A 6 0.128 9.185 3.663 1.00 1.60 C ATOM 94 CG1 ILE A 6 -0.113 10.391 2.735 1.00 1.69 C ATOM 95 CG2 ILE A 6 1.491 9.288 4.356 1.00 1.93 C ATOM 96 CD1 ILE A 6 -1.542 10.957 2.752 1.00 2.34 C ATOM 0 H ILE A 6 -1.747 8.604 2.291 1.00 1.29 H new ATOM 0 HA ILE A 6 1.058 7.835 2.283 1.00 1.31 H new ATOM 0 HB ILE A 6 -0.661 9.175 4.414 1.00 1.60 H new ATOM 0 HG12 ILE A 6 0.579 11.186 3.013 1.00 1.69 H new ATOM 0 HG13 ILE A 6 0.132 10.098 1.714 1.00 1.69 H new ATOM 0 HG21 ILE A 6 1.526 10.197 4.956 1.00 1.93 H new ATOM 0 HG22 ILE A 6 1.637 8.422 5.001 1.00 1.93 H new ATOM 0 HG23 ILE A 6 2.280 9.318 3.604 1.00 1.93 H new ATOM 0 HD11 ILE A 6 -1.607 11.802 2.066 1.00 2.34 H new ATOM 0 HD12 ILE A 6 -2.244 10.183 2.442 1.00 2.34 H new ATOM 0 HD13 ILE A 6 -1.790 11.288 3.760 1.00 2.34 H new ATOM 108 N LYS A 7 1.122 5.970 3.927 1.00 1.58 N ATOM 109 CA LYS A 7 1.294 4.866 4.861 1.00 1.96 C ATOM 110 C LYS A 7 1.693 5.371 6.263 1.00 2.43 C ATOM 111 O LYS A 7 2.871 5.252 6.602 1.00 2.19 O ATOM 112 CB LYS A 7 2.366 3.962 4.225 1.00 1.98 C ATOM 113 CG LYS A 7 2.645 2.603 4.885 1.00 2.31 C ATOM 114 CD LYS A 7 3.826 1.966 4.130 1.00 3.05 C ATOM 115 CE LYS A 7 5.205 2.516 4.522 1.00 3.05 C ATOM 116 NZ LYS A 7 5.961 1.699 5.477 1.00 3.87 N ATOM 0 H LYS A 7 1.987 6.191 3.434 1.00 1.58 H new ATOM 0 HA LYS A 7 0.368 4.314 5.022 1.00 1.96 H new ATOM 0 HB2 LYS A 7 2.077 3.778 3.190 1.00 1.98 H new ATOM 0 HB3 LYS A 7 3.302 4.520 4.200 1.00 1.98 H new ATOM 0 HG2 LYS A 7 2.886 2.730 5.940 1.00 2.31 H new ATOM 0 HG3 LYS A 7 1.765 1.962 4.834 1.00 2.31 H new ATOM 0 HD2 LYS A 7 3.815 0.890 4.306 1.00 3.05 H new ATOM 0 HD3 LYS A 7 3.680 2.116 3.060 1.00 3.05 H new ATOM 0 HE2 LYS A 7 5.802 2.632 3.617 1.00 3.05 H new ATOM 0 HE3 LYS A 7 5.073 3.511 4.946 1.00 3.05 H new ATOM 0 HZ1 LYS A 7 6.066 2.219 6.372 1.00 3.87 H new ATOM 0 HZ2 LYS A 7 5.452 0.809 5.652 1.00 3.87 H new ATOM 0 HZ3 LYS A 7 6.902 1.489 5.086 1.00 3.87 H new ATOM 130 N PRO A 8 0.795 5.918 7.105 1.00 3.73 N ATOM 131 CA PRO A 8 1.081 6.047 8.529 1.00 4.62 C ATOM 132 C PRO A 8 1.049 4.644 9.137 1.00 4.84 C ATOM 133 O PRO A 8 0.601 3.712 8.466 1.00 5.71 O ATOM 134 CB PRO A 8 -0.070 6.883 9.086 1.00 6.23 C ATOM 135 CG PRO A 8 -1.250 6.412 8.242 1.00 6.50 C ATOM 136 CD PRO A 8 -0.612 6.207 6.868 1.00 4.84 C ATOM 0 HA PRO A 8 2.047 6.504 8.743 1.00 4.62 H new ATOM 0 HB2 PRO A 8 -0.230 6.698 10.148 1.00 6.23 H new ATOM 0 HB3 PRO A 8 0.111 7.952 8.972 1.00 6.23 H new ATOM 0 HG2 PRO A 8 -1.684 5.490 8.630 1.00 6.50 H new ATOM 0 HG3 PRO A 8 -2.049 7.153 8.212 1.00 6.50 H new ATOM 0 HD2 PRO A 8 -1.092 5.386 6.336 1.00 4.84 H new ATOM 0 HD3 PRO A 8 -0.726 7.098 6.250 1.00 4.84 H new ATOM 144 N ARG A 9 1.467 4.481 10.396 1.00 4.85 N ATOM 145 CA ARG A 9 1.419 3.200 11.074 1.00 5.50 C ATOM 146 C ARG A 9 2.651 2.422 10.617 1.00 4.26 C ATOM 147 O ARG A 9 2.897 2.243 9.424 1.00 4.34 O ATOM 148 CB ARG A 9 0.055 2.505 11.009 1.00 6.87 C ATOM 149 CG ARG A 9 -0.536 2.208 12.403 1.00 8.43 C ATOM 150 CD ARG A 9 -0.163 0.832 12.952 1.00 9.35 C ATOM 151 NE ARG A 9 1.141 0.750 13.630 1.00 9.24 N ATOM 152 CZ ARG A 9 1.543 -0.378 14.241 1.00 10.36 C ATOM 153 NH1 ARG A 9 0.841 -1.499 14.088 1.00 11.52 N ATOM 154 NH2 ARG A 9 2.608 -0.355 15.033 1.00 10.66 N ATOM 0 H ARG A 9 1.846 5.238 10.965 1.00 4.85 H new ATOM 0 HA ARG A 9 1.486 3.307 12.157 1.00 5.50 H new ATOM 0 HB2 ARG A 9 -0.640 3.133 10.452 1.00 6.87 H new ATOM 0 HB3 ARG A 9 0.155 1.571 10.456 1.00 6.87 H new ATOM 0 HG2 ARG A 9 -0.195 2.972 13.102 1.00 8.43 H new ATOM 0 HG3 ARG A 9 -1.622 2.286 12.351 1.00 8.43 H new ATOM 0 HD2 ARG A 9 -0.937 0.518 13.652 1.00 9.35 H new ATOM 0 HD3 ARG A 9 -0.170 0.118 12.128 1.00 9.35 H new ATOM 0 HE ARG A 9 1.753 1.566 13.636 1.00 9.24 H new ATOM 0 HH11 ARG A 9 0.001 -1.500 13.509 1.00 11.52 H new ATOM 0 HH12 ARG A 9 1.143 -2.357 14.550 1.00 11.52 H new ATOM 0 HH21 ARG A 9 3.118 0.516 15.176 1.00 10.66 H new ATOM 0 HH22 ARG A 9 2.916 -1.209 15.498 1.00 10.66 H new ATOM 168 N ASP A 10 3.567 2.283 11.565 1.00 3.93 N ATOM 169 CA ASP A 10 4.985 2.034 11.391 1.00 3.03 C ATOM 170 C ASP A 10 5.381 0.864 10.498 1.00 2.62 C ATOM 171 O ASP A 10 6.500 0.954 9.989 1.00 2.90 O ATOM 172 CB ASP A 10 5.747 2.070 12.722 1.00 3.67 C ATOM 173 CG ASP A 10 5.062 1.308 13.820 1.00 4.89 C ATOM 174 OD1 ASP A 10 4.011 1.809 14.278 1.00 5.57 O ATOM 175 OD2 ASP A 10 5.651 0.328 14.314 1.00 5.87 O ATOM 0 H ASP A 10 3.315 2.347 12.551 1.00 3.93 H new ATOM 0 HA ASP A 10 5.314 2.885 10.794 1.00 3.03 H new ATOM 0 HB2 ASP A 10 6.745 1.659 12.572 1.00 3.67 H new ATOM 0 HB3 ASP A 10 5.873 3.107 13.033 1.00 3.67 H new ATOM 180 N TRP A 11 4.496 -0.087 10.170 1.00 2.78 N ATOM 181 CA TRP A 11 4.729 -0.902 8.972 1.00 2.08 C ATOM 182 C TRP A 11 6.170 -1.463 8.981 1.00 2.30 C ATOM 183 O TRP A 11 6.565 -2.052 9.993 1.00 4.13 O ATOM 184 CB TRP A 11 4.088 -0.111 7.806 1.00 1.80 C ATOM 185 CG TRP A 11 3.852 -0.720 6.462 1.00 1.29 C ATOM 186 CD1 TRP A 11 4.765 -1.218 5.615 1.00 1.14 C ATOM 187 CD2 TRP A 11 2.573 -0.969 5.825 1.00 1.23 C ATOM 188 NE1 TRP A 11 4.154 -1.741 4.500 1.00 1.10 N ATOM 189 CE2 TRP A 11 2.786 -1.718 4.636 1.00 0.98 C ATOM 190 CE3 TRP A 11 1.252 -0.638 6.157 1.00 1.57 C ATOM 191 CZ2 TRP A 11 1.727 -2.226 3.880 1.00 1.00 C ATOM 192 CZ3 TRP A 11 0.177 -1.094 5.363 1.00 1.48 C ATOM 193 CH2 TRP A 11 0.417 -1.857 4.214 1.00 1.19 C ATOM 0 H TRP A 11 3.647 -0.305 10.692 1.00 2.78 H new ATOM 0 HA TRP A 11 4.235 -1.869 8.877 1.00 2.08 H new ATOM 0 HB2 TRP A 11 3.121 0.243 8.163 1.00 1.80 H new ATOM 0 HB3 TRP A 11 4.711 0.769 7.646 1.00 1.80 H new ATOM 0 HD1 TRP A 11 5.831 -1.209 5.785 1.00 1.14 H new ATOM 0 HE1 TRP A 11 4.649 -2.098 3.682 1.00 1.10 H new ATOM 0 HE3 TRP A 11 1.055 -0.029 7.027 1.00 1.57 H new ATOM 0 HZ2 TRP A 11 1.915 -2.893 3.051 1.00 1.00 H new ATOM 0 HZ3 TRP A 11 -0.837 -0.852 5.644 1.00 1.48 H new ATOM 0 HH2 TRP A 11 -0.407 -2.161 3.585 1.00 1.19 H new ATOM 204 N ILE A 12 6.930 -1.309 7.898 1.00 1.42 N ATOM 205 CA ILE A 12 8.081 -2.083 7.475 1.00 1.46 C ATOM 206 C ILE A 12 7.665 -3.496 7.093 1.00 1.72 C ATOM 207 O ILE A 12 7.572 -4.383 7.941 1.00 2.60 O ATOM 208 CB ILE A 12 9.241 -1.984 8.462 1.00 2.11 C ATOM 209 CG1 ILE A 12 9.946 -0.649 8.190 1.00 3.12 C ATOM 210 CG2 ILE A 12 10.143 -3.232 8.401 1.00 2.04 C ATOM 211 CD1 ILE A 12 10.969 -0.291 9.261 1.00 3.44 C ATOM 0 H ILE A 12 6.729 -0.562 7.233 1.00 1.42 H new ATOM 0 HA ILE A 12 8.488 -1.645 6.564 1.00 1.46 H new ATOM 0 HB ILE A 12 8.900 -1.979 9.497 1.00 2.11 H new ATOM 0 HG12 ILE A 12 10.443 -0.697 7.221 1.00 3.12 H new ATOM 0 HG13 ILE A 12 9.201 0.144 8.127 1.00 3.12 H new ATOM 0 HG21 ILE A 12 10.958 -3.127 9.117 1.00 2.04 H new ATOM 0 HG22 ILE A 12 9.556 -4.117 8.646 1.00 2.04 H new ATOM 0 HG23 ILE A 12 10.553 -3.336 7.396 1.00 2.04 H new ATOM 0 HD11 ILE A 12 11.435 0.663 9.015 1.00 3.44 H new ATOM 0 HD12 ILE A 12 10.472 -0.213 10.228 1.00 3.44 H new ATOM 0 HD13 ILE A 12 11.733 -1.067 9.308 1.00 3.44 H new ATOM 223 N ASP A 13 7.435 -3.698 5.792 1.00 1.63 N ATOM 224 CA ASP A 13 6.844 -4.919 5.303 1.00 2.43 C ATOM 225 C ASP A 13 7.628 -5.394 4.087 1.00 1.87 C ATOM 226 O ASP A 13 7.253 -5.079 2.957 1.00 2.63 O ATOM 227 CB ASP A 13 5.358 -4.715 4.972 1.00 3.94 C ATOM 228 CG ASP A 13 4.452 -4.252 6.117 1.00 5.80 C ATOM 229 OD1 ASP A 13 4.950 -3.724 7.127 1.00 6.63 O ATOM 230 OD2 ASP A 13 3.231 -4.412 5.953 1.00 6.95 O ATOM 0 H ASP A 13 7.656 -3.018 5.064 1.00 1.63 H new ATOM 0 HA ASP A 13 6.893 -5.685 6.077 1.00 2.43 H new ATOM 0 HB2 ASP A 13 5.287 -3.985 4.166 1.00 3.94 H new ATOM 0 HB3 ASP A 13 4.964 -5.655 4.586 1.00 3.94 H new ATOM 235 N GLU A 14 8.712 -6.142 4.305 1.00 1.23 N ATOM 236 CA GLU A 14 9.481 -6.795 3.242 1.00 1.41 C ATOM 237 C GLU A 14 8.967 -8.211 2.922 1.00 1.14 C ATOM 238 O GLU A 14 9.620 -8.989 2.218 1.00 1.49 O ATOM 239 CB GLU A 14 10.967 -6.812 3.603 1.00 2.20 C ATOM 240 CG GLU A 14 11.599 -5.407 3.692 1.00 3.32 C ATOM 241 CD GLU A 14 11.539 -4.629 2.392 1.00 5.10 C ATOM 242 OE1 GLU A 14 11.411 -5.253 1.321 1.00 6.19 O ATOM 243 OE2 GLU A 14 11.662 -3.388 2.430 1.00 6.08 O ATOM 0 H GLU A 14 9.086 -6.314 5.238 1.00 1.23 H new ATOM 0 HA GLU A 14 9.344 -6.210 2.333 1.00 1.41 H new ATOM 0 HB2 GLU A 14 11.094 -7.319 4.559 1.00 2.20 H new ATOM 0 HB3 GLU A 14 11.506 -7.397 2.858 1.00 2.20 H new ATOM 0 HG2 GLU A 14 11.090 -4.838 4.470 1.00 3.32 H new ATOM 0 HG3 GLU A 14 12.640 -5.505 3.999 1.00 3.32 H new ATOM 250 N CYS A 15 7.825 -8.571 3.499 1.00 0.91 N ATOM 251 CA CYS A 15 7.075 -9.779 3.170 1.00 0.85 C ATOM 252 C CYS A 15 6.838 -9.843 1.668 1.00 0.98 C ATOM 253 O CYS A 15 6.851 -8.801 1.008 1.00 1.11 O ATOM 254 CB CYS A 15 5.737 -9.810 3.916 1.00 0.87 C ATOM 255 SG CYS A 15 5.905 -10.307 5.633 1.00 1.91 S ATOM 0 H CYS A 15 7.382 -8.014 4.230 1.00 0.91 H new ATOM 0 HA CYS A 15 7.658 -10.646 3.481 1.00 0.85 H new ATOM 0 HB2 CYS A 15 5.280 -8.822 3.872 1.00 0.87 H new ATOM 0 HB3 CYS A 15 5.060 -10.497 3.409 1.00 0.87 H new ATOM 260 N ASP A 16 6.673 -11.052 1.126 1.00 1.13 N ATOM 261 CA ASP A 16 6.529 -11.271 -0.309 1.00 1.30 C ATOM 262 C ASP A 16 5.092 -11.586 -0.717 1.00 1.10 C ATOM 263 O ASP A 16 4.168 -11.527 0.094 1.00 1.03 O ATOM 264 CB ASP A 16 7.477 -12.377 -0.785 1.00 1.76 C ATOM 265 CG ASP A 16 8.050 -11.994 -2.123 1.00 2.26 C ATOM 266 OD1 ASP A 16 9.007 -11.192 -2.121 1.00 2.70 O ATOM 267 OD2 ASP A 16 7.501 -12.425 -3.159 1.00 3.21 O ATOM 0 H ASP A 16 6.636 -11.910 1.677 1.00 1.13 H new ATOM 0 HA ASP A 16 6.799 -10.335 -0.798 1.00 1.30 H new ATOM 0 HB2 ASP A 16 8.278 -12.522 -0.061 1.00 1.76 H new ATOM 0 HB3 ASP A 16 6.942 -13.323 -0.862 1.00 1.76 H new ATOM 272 N SER A 17 4.906 -11.941 -1.987 1.00 1.29 N ATOM 273 CA SER A 17 3.588 -12.286 -2.495 1.00 1.31 C ATOM 274 C SER A 17 3.109 -13.573 -1.836 1.00 1.46 C ATOM 275 O SER A 17 3.911 -14.429 -1.472 1.00 1.60 O ATOM 276 CB SER A 17 3.581 -12.345 -4.028 1.00 1.51 C ATOM 277 OG SER A 17 2.270 -12.460 -4.558 1.00 2.64 O ATOM 0 H SER A 17 5.653 -11.996 -2.679 1.00 1.29 H new ATOM 0 HA SER A 17 2.876 -11.503 -2.232 1.00 1.31 H new ATOM 0 HB2 SER A 17 4.053 -11.447 -4.426 1.00 1.51 H new ATOM 0 HB3 SER A 17 4.180 -13.193 -4.359 1.00 1.51 H new ATOM 0 HG SER A 17 1.863 -11.571 -4.620 1.00 2.64 H new ATOM 283 N ASN A 18 1.793 -13.683 -1.660 1.00 1.75 N ATOM 284 CA ASN A 18 1.128 -14.753 -0.925 1.00 2.09 C ATOM 285 C ASN A 18 1.708 -15.002 0.470 1.00 1.80 C ATOM 286 O ASN A 18 1.501 -16.080 1.016 1.00 1.89 O ATOM 287 CB ASN A 18 1.004 -16.049 -1.752 1.00 2.69 C ATOM 288 CG ASN A 18 2.255 -16.930 -1.773 1.00 2.92 C ATOM 289 OD1 ASN A 18 2.496 -17.734 -0.875 1.00 3.18 O ATOM 290 ND2 ASN A 18 3.043 -16.861 -2.835 1.00 4.37 N ATOM 0 H ASN A 18 1.137 -13.001 -2.041 1.00 1.75 H new ATOM 0 HA ASN A 18 0.115 -14.391 -0.752 1.00 2.09 H new ATOM 0 HB2 ASN A 18 0.173 -16.634 -1.358 1.00 2.69 H new ATOM 0 HB3 ASN A 18 0.749 -15.784 -2.778 1.00 2.69 H new ATOM 0 HD21 ASN A 18 3.853 -17.476 -2.910 1.00 4.37 H new ATOM 0 HD22 ASN A 18 2.840 -16.193 -3.578 1.00 4.37 H new ATOM 297 N GLU A 19 2.390 -14.028 1.079 1.00 1.76 N ATOM 298 CA GLU A 19 2.849 -14.111 2.459 1.00 1.61 C ATOM 299 C GLU A 19 1.682 -13.715 3.377 1.00 1.93 C ATOM 300 O GLU A 19 0.534 -14.109 3.153 1.00 3.52 O ATOM 301 CB GLU A 19 4.134 -13.273 2.625 1.00 1.66 C ATOM 302 CG GLU A 19 5.010 -13.604 3.853 1.00 1.94 C ATOM 303 CD GLU A 19 5.531 -15.022 3.811 1.00 2.51 C ATOM 304 OE1 GLU A 19 6.453 -15.283 3.010 1.00 3.09 O ATOM 305 OE2 GLU A 19 4.981 -15.856 4.560 1.00 3.69 O ATOM 0 H GLU A 19 2.639 -13.153 0.619 1.00 1.76 H new ATOM 0 HA GLU A 19 3.134 -15.123 2.745 1.00 1.61 H new ATOM 0 HB2 GLU A 19 4.741 -13.395 1.728 1.00 1.66 H new ATOM 0 HB3 GLU A 19 3.853 -12.221 2.678 1.00 1.66 H new ATOM 0 HG2 GLU A 19 5.850 -12.910 3.897 1.00 1.94 H new ATOM 0 HG3 GLU A 19 4.428 -13.458 4.763 1.00 1.94 H new ATOM 312 N GLY A 20 1.984 -12.980 4.445 1.00 1.57 N ATOM 313 CA GLY A 20 1.010 -12.530 5.417 1.00 2.04 C ATOM 314 C GLY A 20 0.024 -11.592 4.748 1.00 1.62 C ATOM 315 O GLY A 20 -1.184 -11.813 4.776 1.00 2.67 O ATOM 0 H GLY A 20 2.935 -12.678 4.657 1.00 1.57 H new ATOM 0 HA2 GLY A 20 0.484 -13.384 5.843 1.00 2.04 H new ATOM 0 HA3 GLY A 20 1.511 -12.021 6.241 1.00 2.04 H new ATOM 319 N GLY A 21 0.554 -10.543 4.136 1.00 1.23 N ATOM 320 CA GLY A 21 -0.235 -9.568 3.432 1.00 1.06 C ATOM 321 C GLY A 21 -0.614 -10.054 2.037 1.00 1.19 C ATOM 322 O GLY A 21 -0.317 -11.180 1.633 1.00 1.51 O ATOM 0 H GLY A 21 1.556 -10.351 4.120 1.00 1.23 H new ATOM 0 HA2 GLY A 21 -1.139 -9.352 4.001 1.00 1.06 H new ATOM 0 HA3 GLY A 21 0.323 -8.635 3.354 1.00 1.06 H new ATOM 326 N GLU A 22 -1.226 -9.146 1.288 1.00 1.41 N ATOM 327 CA GLU A 22 -1.384 -9.159 -0.150 1.00 1.81 C ATOM 328 C GLU A 22 -0.973 -7.770 -0.634 1.00 1.39 C ATOM 329 O GLU A 22 -0.617 -6.916 0.180 1.00 1.08 O ATOM 330 CB GLU A 22 -2.843 -9.446 -0.497 1.00 2.49 C ATOM 331 CG GLU A 22 -3.221 -10.890 -0.146 1.00 3.23 C ATOM 332 CD GLU A 22 -4.320 -11.387 -1.053 1.00 3.86 C ATOM 333 OE1 GLU A 22 -4.085 -11.441 -2.275 1.00 4.82 O ATOM 334 OE2 GLU A 22 -5.427 -11.658 -0.549 1.00 4.01 O ATOM 0 H GLU A 22 -1.655 -8.321 1.707 1.00 1.41 H new ATOM 0 HA GLU A 22 -0.776 -9.929 -0.624 1.00 1.81 H new ATOM 0 HB2 GLU A 22 -3.491 -8.756 0.043 1.00 2.49 H new ATOM 0 HB3 GLU A 22 -3.008 -9.272 -1.560 1.00 2.49 H new ATOM 0 HG2 GLU A 22 -2.346 -11.534 -0.239 1.00 3.23 H new ATOM 0 HG3 GLU A 22 -3.547 -10.944 0.893 1.00 3.23 H new ATOM 341 N ARG A 23 -1.009 -7.548 -1.946 1.00 1.52 N ATOM 342 CA ARG A 23 -0.522 -6.302 -2.505 1.00 1.28 C ATOM 343 C ARG A 23 -1.451 -5.143 -2.130 1.00 1.12 C ATOM 344 O ARG A 23 -2.657 -5.225 -2.366 1.00 1.42 O ATOM 345 CB ARG A 23 -0.350 -6.438 -4.030 1.00 1.45 C ATOM 346 CG ARG A 23 1.130 -6.266 -4.390 1.00 1.58 C ATOM 347 CD ARG A 23 1.420 -6.448 -5.882 1.00 2.24 C ATOM 348 NE ARG A 23 0.905 -5.327 -6.669 1.00 2.69 N ATOM 349 CZ ARG A 23 1.161 -5.138 -7.968 1.00 3.36 C ATOM 350 NH1 ARG A 23 1.965 -5.978 -8.624 1.00 3.50 N ATOM 351 NH2 ARG A 23 0.601 -4.109 -8.596 1.00 4.52 N ATOM 0 H ARG A 23 -1.368 -8.212 -2.632 1.00 1.52 H new ATOM 0 HA ARG A 23 0.457 -6.077 -2.081 1.00 1.28 H new ATOM 0 HB2 ARG A 23 -0.706 -7.413 -4.362 1.00 1.45 H new ATOM 0 HB3 ARG A 23 -0.951 -5.687 -4.544 1.00 1.45 H new ATOM 0 HG2 ARG A 23 1.458 -5.273 -4.083 1.00 1.58 H new ATOM 0 HG3 ARG A 23 1.720 -6.986 -3.823 1.00 1.58 H new ATOM 0 HD2 ARG A 23 2.495 -6.539 -6.036 1.00 2.24 H new ATOM 0 HD3 ARG A 23 0.968 -7.377 -6.231 1.00 2.24 H new ATOM 0 HE ARG A 23 0.312 -4.645 -6.196 1.00 2.69 H new ATOM 0 HH11 ARG A 23 2.387 -6.767 -8.135 1.00 3.50 H new ATOM 0 HH12 ARG A 23 2.158 -5.830 -9.615 1.00 3.50 H new ATOM 0 HH21 ARG A 23 -0.015 -3.475 -8.087 1.00 4.52 H new ATOM 0 HH22 ARG A 23 0.788 -3.953 -9.587 1.00 4.52 H new ATOM 365 N ALA A 24 -0.885 -4.039 -1.638 1.00 0.84 N ATOM 366 CA ALA A 24 -1.574 -2.766 -1.430 1.00 0.75 C ATOM 367 C ALA A 24 -0.929 -1.712 -2.327 1.00 0.69 C ATOM 368 O ALA A 24 0.164 -1.949 -2.846 1.00 0.86 O ATOM 369 CB ALA A 24 -1.475 -2.346 0.042 1.00 0.84 C ATOM 0 H ALA A 24 0.097 -4.007 -1.365 1.00 0.84 H new ATOM 0 HA ALA A 24 -2.629 -2.869 -1.683 1.00 0.75 H new ATOM 0 HB1 ALA A 24 -1.991 -1.397 0.185 1.00 0.84 H new ATOM 0 HB2 ALA A 24 -1.936 -3.108 0.670 1.00 0.84 H new ATOM 0 HB3 ALA A 24 -0.427 -2.234 0.319 1.00 0.84 H new ATOM 375 N TYR A 25 -1.587 -0.567 -2.532 1.00 0.60 N ATOM 376 CA TYR A 25 -1.020 0.599 -3.200 1.00 0.47 C ATOM 377 C TYR A 25 -1.080 1.773 -2.224 1.00 0.52 C ATOM 378 O TYR A 25 -2.132 2.014 -1.633 1.00 0.67 O ATOM 379 CB TYR A 25 -1.836 0.950 -4.459 1.00 0.45 C ATOM 380 CG TYR A 25 -1.826 -0.117 -5.530 1.00 0.60 C ATOM 381 CD1 TYR A 25 -2.723 -1.195 -5.449 1.00 0.76 C ATOM 382 CD2 TYR A 25 -0.909 -0.054 -6.594 1.00 0.80 C ATOM 383 CE1 TYR A 25 -2.767 -2.152 -6.469 1.00 1.11 C ATOM 384 CE2 TYR A 25 -0.953 -1.022 -7.612 1.00 1.13 C ATOM 385 CZ TYR A 25 -1.945 -2.014 -7.593 1.00 1.35 C ATOM 386 OH TYR A 25 -1.965 -2.966 -8.561 1.00 1.73 O ATOM 0 H TYR A 25 -2.551 -0.426 -2.229 1.00 0.60 H new ATOM 0 HA TYR A 25 0.007 0.388 -3.500 1.00 0.47 H new ATOM 0 HB2 TYR A 25 -2.868 1.143 -4.166 1.00 0.45 H new ATOM 0 HB3 TYR A 25 -1.447 1.876 -4.883 1.00 0.45 H new ATOM 0 HD1 TYR A 25 -3.381 -1.285 -4.597 1.00 0.76 H new ATOM 0 HD2 TYR A 25 -0.173 0.736 -6.629 1.00 0.80 H new ATOM 0 HE1 TYR A 25 -3.435 -2.997 -6.389 1.00 1.11 H new ATOM 0 HE2 TYR A 25 -0.224 -1.002 -8.408 1.00 1.13 H new ATOM 0 HH TYR A 25 -1.534 -2.619 -9.370 1.00 1.73 H new ATOM 396 N PHE A 26 0.032 2.490 -2.074 1.00 0.56 N ATOM 397 CA PHE A 26 0.150 3.734 -1.315 1.00 0.66 C ATOM 398 C PHE A 26 0.996 4.675 -2.182 1.00 0.72 C ATOM 399 O PHE A 26 1.444 4.279 -3.250 1.00 0.80 O ATOM 400 CB PHE A 26 0.793 3.458 0.058 1.00 0.82 C ATOM 401 CG PHE A 26 -0.115 2.769 1.069 1.00 0.94 C ATOM 402 CD1 PHE A 26 -0.365 1.389 0.985 1.00 1.38 C ATOM 403 CD2 PHE A 26 -0.641 3.491 2.155 1.00 1.47 C ATOM 404 CE1 PHE A 26 -0.979 0.721 2.058 1.00 1.45 C ATOM 405 CE2 PHE A 26 -1.281 2.827 3.215 1.00 1.53 C ATOM 406 CZ PHE A 26 -1.382 1.427 3.196 1.00 1.15 C ATOM 0 H PHE A 26 0.916 2.207 -2.497 1.00 0.56 H new ATOM 0 HA PHE A 26 -0.818 4.188 -1.104 1.00 0.66 H new ATOM 0 HB2 PHE A 26 1.680 2.841 -0.090 1.00 0.82 H new ATOM 0 HB3 PHE A 26 1.130 4.404 0.481 1.00 0.82 H new ATOM 0 HD1 PHE A 26 -0.086 0.842 0.097 1.00 1.38 H new ATOM 0 HD2 PHE A 26 -0.552 4.567 2.175 1.00 1.47 H new ATOM 0 HE1 PHE A 26 -1.141 -0.345 2.003 1.00 1.45 H new ATOM 0 HE2 PHE A 26 -1.693 3.390 4.039 1.00 1.53 H new ATOM 0 HZ PHE A 26 -1.769 0.898 4.055 1.00 1.15 H new ATOM 416 N ARG A 27 1.222 5.924 -1.784 1.00 0.86 N ATOM 417 CA ARG A 27 2.067 6.864 -2.522 1.00 0.84 C ATOM 418 C ARG A 27 3.521 6.387 -2.510 1.00 1.16 C ATOM 419 O ARG A 27 3.999 5.972 -1.452 1.00 1.69 O ATOM 420 CB ARG A 27 1.907 8.249 -1.864 1.00 1.17 C ATOM 421 CG ARG A 27 3.156 9.120 -1.686 1.00 2.00 C ATOM 422 CD ARG A 27 2.875 10.260 -0.696 1.00 2.48 C ATOM 423 NE ARG A 27 4.135 10.843 -0.221 1.00 3.57 N ATOM 424 CZ ARG A 27 4.936 11.660 -0.913 1.00 3.99 C ATOM 425 NH1 ARG A 27 4.525 12.235 -2.042 1.00 3.56 N ATOM 426 NH2 ARG A 27 6.159 11.879 -0.446 1.00 5.53 N ATOM 0 H ARG A 27 0.821 6.318 -0.933 1.00 0.86 H new ATOM 0 HA ARG A 27 1.767 6.926 -3.568 1.00 0.84 H new ATOM 0 HB2 ARG A 27 1.188 8.816 -2.455 1.00 1.17 H new ATOM 0 HB3 ARG A 27 1.463 8.100 -0.880 1.00 1.17 H new ATOM 0 HG2 ARG A 27 3.984 8.511 -1.324 1.00 2.00 H new ATOM 0 HG3 ARG A 27 3.461 9.532 -2.648 1.00 2.00 H new ATOM 0 HD2 ARG A 27 2.270 11.028 -1.177 1.00 2.48 H new ATOM 0 HD3 ARG A 27 2.299 9.883 0.149 1.00 2.48 H new ATOM 0 HE ARG A 27 4.427 10.602 0.726 1.00 3.57 H new ATOM 0 HH11 ARG A 27 3.584 12.055 -2.393 1.00 3.56 H new ATOM 0 HH12 ARG A 27 5.151 12.855 -2.556 1.00 3.56 H new ATOM 0 HH21 ARG A 27 6.463 11.429 0.417 1.00 5.53 H new ATOM 0 HH22 ARG A 27 6.794 12.497 -0.951 1.00 5.53 H new ATOM 440 N ASN A 28 4.239 6.519 -3.632 1.00 1.49 N ATOM 441 CA ASN A 28 5.703 6.493 -3.634 1.00 1.96 C ATOM 442 C ASN A 28 6.242 7.911 -3.533 1.00 1.68 C ATOM 443 O ASN A 28 5.548 8.876 -3.855 1.00 1.59 O ATOM 444 CB ASN A 28 6.292 5.708 -4.822 1.00 2.79 C ATOM 445 CG ASN A 28 6.484 6.431 -6.150 1.00 2.98 C ATOM 446 OD1 ASN A 28 6.559 7.653 -6.249 1.00 2.98 O ATOM 447 ND2 ASN A 28 6.622 5.657 -7.219 1.00 3.83 N ATOM 0 H ASN A 28 3.824 6.646 -4.555 1.00 1.49 H new ATOM 0 HA ASN A 28 6.032 5.941 -2.754 1.00 1.96 H new ATOM 0 HB2 ASN A 28 7.262 5.319 -4.513 1.00 2.79 H new ATOM 0 HB3 ASN A 28 5.647 4.848 -5.003 1.00 2.79 H new ATOM 0 HD21 ASN A 28 6.792 6.076 -8.133 1.00 3.83 H new ATOM 0 HD22 ASN A 28 6.558 4.643 -7.126 1.00 3.83 H new ATOM 454 N GLY A 29 7.475 8.053 -3.066 1.00 2.02 N ATOM 455 CA GLY A 29 8.067 9.345 -2.794 1.00 2.14 C ATOM 456 C GLY A 29 8.822 9.880 -4.005 1.00 1.94 C ATOM 457 O GLY A 29 9.944 10.364 -3.845 1.00 2.46 O ATOM 0 H GLY A 29 8.092 7.266 -2.866 1.00 2.02 H new ATOM 0 HA2 GLY A 29 7.287 10.051 -2.509 1.00 2.14 H new ATOM 0 HA3 GLY A 29 8.748 9.263 -1.947 1.00 2.14 H new ATOM 461 N LYS A 30 8.258 9.789 -5.212 1.00 1.71 N ATOM 462 CA LYS A 30 8.848 10.371 -6.400 1.00 1.92 C ATOM 463 C LYS A 30 7.741 10.823 -7.356 1.00 1.68 C ATOM 464 O LYS A 30 7.626 12.006 -7.688 1.00 2.14 O ATOM 465 CB LYS A 30 9.822 9.353 -7.010 1.00 2.44 C ATOM 466 CG LYS A 30 10.152 9.711 -8.457 1.00 4.06 C ATOM 467 CD LYS A 30 11.361 8.915 -8.960 1.00 4.66 C ATOM 468 CE LYS A 30 11.419 8.840 -10.495 1.00 5.76 C ATOM 469 NZ LYS A 30 11.647 10.142 -11.152 1.00 6.86 N ATOM 0 H LYS A 30 7.376 9.306 -5.384 1.00 1.71 H new ATOM 0 HA LYS A 30 9.425 11.266 -6.166 1.00 1.92 H new ATOM 0 HB2 LYS A 30 10.739 9.323 -6.421 1.00 2.44 H new ATOM 0 HB3 LYS A 30 9.384 8.356 -6.969 1.00 2.44 H new ATOM 0 HG2 LYS A 30 9.289 9.507 -9.091 1.00 4.06 H new ATOM 0 HG3 LYS A 30 10.358 10.779 -8.533 1.00 4.06 H new ATOM 0 HD2 LYS A 30 12.276 9.375 -8.587 1.00 4.66 H new ATOM 0 HD3 LYS A 30 11.323 7.905 -8.551 1.00 4.66 H new ATOM 0 HE2 LYS A 30 12.215 8.154 -10.785 1.00 5.76 H new ATOM 0 HE3 LYS A 30 10.484 8.418 -10.863 1.00 5.76 H new ATOM 0 HZ1 LYS A 30 11.674 10.011 -12.183 1.00 6.86 H new ATOM 0 HZ2 LYS A 30 10.876 10.795 -10.906 1.00 6.86 H new ATOM 0 HZ3 LYS A 30 12.553 10.539 -10.830 1.00 6.86 H new ATOM 483 N GLY A 31 6.930 9.892 -7.842 1.00 1.46 N ATOM 484 CA GLY A 31 5.922 10.192 -8.839 1.00 1.63 C ATOM 485 C GLY A 31 5.284 8.914 -9.352 1.00 1.46 C ATOM 486 O GLY A 31 5.271 8.664 -10.556 1.00 2.04 O ATOM 0 H GLY A 31 6.955 8.914 -7.555 1.00 1.46 H new ATOM 0 HA2 GLY A 31 5.158 10.839 -8.409 1.00 1.63 H new ATOM 0 HA3 GLY A 31 6.373 10.738 -9.668 1.00 1.63 H new ATOM 490 N GLY A 32 4.738 8.110 -8.451 1.00 1.17 N ATOM 491 CA GLY A 32 4.011 6.908 -8.791 1.00 1.16 C ATOM 492 C GLY A 32 3.437 6.330 -7.508 1.00 0.99 C ATOM 493 O GLY A 32 3.577 6.922 -6.434 1.00 1.16 O ATOM 0 H GLY A 32 4.792 8.283 -7.447 1.00 1.17 H new ATOM 0 HA2 GLY A 32 3.213 7.132 -9.499 1.00 1.16 H new ATOM 0 HA3 GLY A 32 4.671 6.186 -9.273 1.00 1.16 H new ATOM 497 N CYS A 33 2.794 5.173 -7.610 1.00 0.92 N ATOM 498 CA CYS A 33 2.287 4.474 -6.443 1.00 0.78 C ATOM 499 C CYS A 33 3.354 3.499 -6.003 1.00 0.78 C ATOM 500 O CYS A 33 3.940 2.797 -6.830 1.00 1.19 O ATOM 501 CB CYS A 33 0.992 3.731 -6.756 1.00 1.13 C ATOM 502 SG CYS A 33 -0.398 4.844 -6.993 1.00 1.74 S ATOM 0 H CYS A 33 2.612 4.700 -8.495 1.00 0.92 H new ATOM 0 HA CYS A 33 2.060 5.190 -5.653 1.00 0.78 H new ATOM 0 HB2 CYS A 33 1.130 3.130 -7.655 1.00 1.13 H new ATOM 0 HB3 CYS A 33 0.767 3.041 -5.943 1.00 1.13 H new ATOM 507 N ASP A 34 3.581 3.459 -4.703 1.00 0.94 N ATOM 508 CA ASP A 34 4.365 2.456 -4.026 1.00 1.51 C ATOM 509 C ASP A 34 3.453 1.261 -3.831 1.00 1.21 C ATOM 510 O ASP A 34 2.226 1.401 -3.822 1.00 1.60 O ATOM 511 CB ASP A 34 4.798 2.996 -2.662 1.00 2.36 C ATOM 512 CG ASP A 34 5.740 2.066 -1.939 1.00 3.34 C ATOM 513 OD1 ASP A 34 6.358 1.221 -2.619 1.00 3.35 O ATOM 514 OD2 ASP A 34 5.946 2.308 -0.734 1.00 4.68 O ATOM 0 H ASP A 34 3.204 4.160 -4.065 1.00 0.94 H new ATOM 0 HA ASP A 34 5.255 2.187 -4.595 1.00 1.51 H new ATOM 0 HB2 ASP A 34 5.281 3.964 -2.796 1.00 2.36 H new ATOM 0 HB3 ASP A 34 3.915 3.163 -2.045 1.00 2.36 H new ATOM 519 N SER A 35 4.038 0.082 -3.733 1.00 1.44 N ATOM 520 CA SER A 35 3.301 -1.155 -3.634 1.00 1.16 C ATOM 521 C SER A 35 4.176 -2.168 -2.918 1.00 1.25 C ATOM 522 O SER A 35 5.360 -2.299 -3.234 1.00 1.89 O ATOM 523 CB SER A 35 2.919 -1.646 -5.033 1.00 1.15 C ATOM 524 OG SER A 35 2.108 -0.674 -5.674 1.00 2.08 O ATOM 0 H SER A 35 5.051 -0.041 -3.720 1.00 1.44 H new ATOM 0 HA SER A 35 2.379 -1.011 -3.072 1.00 1.16 H new ATOM 0 HB2 SER A 35 3.817 -1.831 -5.622 1.00 1.15 H new ATOM 0 HB3 SER A 35 2.383 -2.593 -4.963 1.00 1.15 H new ATOM 0 HG SER A 35 1.182 -0.992 -5.709 1.00 2.08 H new ATOM 530 N PHE A 36 3.593 -2.865 -1.961 1.00 1.09 N ATOM 531 CA PHE A 36 4.231 -3.867 -1.124 1.00 1.27 C ATOM 532 C PHE A 36 3.193 -4.938 -0.867 1.00 1.04 C ATOM 533 O PHE A 36 1.997 -4.705 -1.067 1.00 0.92 O ATOM 534 CB PHE A 36 4.644 -3.273 0.233 1.00 1.75 C ATOM 535 CG PHE A 36 3.940 -1.995 0.587 1.00 1.12 C ATOM 536 CD1 PHE A 36 2.554 -2.026 0.775 1.00 1.78 C ATOM 537 CD2 PHE A 36 4.638 -0.778 0.653 1.00 1.14 C ATOM 538 CE1 PHE A 36 1.900 -0.881 1.225 1.00 2.47 C ATOM 539 CE2 PHE A 36 3.975 0.369 1.104 1.00 1.63 C ATOM 540 CZ PHE A 36 2.628 0.282 1.490 1.00 2.33 C ATOM 0 H PHE A 36 2.607 -2.741 -1.733 1.00 1.09 H new ATOM 0 HA PHE A 36 5.123 -4.250 -1.620 1.00 1.27 H new ATOM 0 HB2 PHE A 36 4.450 -4.009 1.013 1.00 1.75 H new ATOM 0 HB3 PHE A 36 5.719 -3.092 0.225 1.00 1.75 H new ATOM 0 HD1 PHE A 36 1.996 -2.929 0.573 1.00 1.78 H new ATOM 0 HD2 PHE A 36 5.676 -0.728 0.359 1.00 1.14 H new ATOM 0 HE1 PHE A 36 0.830 -0.892 1.369 1.00 2.47 H new ATOM 0 HE2 PHE A 36 4.496 1.314 1.155 1.00 1.63 H new ATOM 0 HZ PHE A 36 2.155 1.113 1.991 1.00 2.33 H new ATOM 550 N TRP A 37 3.673 -6.063 -0.368 1.00 1.24 N ATOM 551 CA TRP A 37 2.904 -7.075 0.308 1.00 1.19 C ATOM 552 C TRP A 37 2.956 -6.681 1.780 1.00 1.14 C ATOM 553 O TRP A 37 4.050 -6.460 2.298 1.00 1.37 O ATOM 554 CB TRP A 37 3.578 -8.425 0.047 1.00 1.37 C ATOM 555 CG TRP A 37 4.087 -8.571 -1.356 1.00 1.77 C ATOM 556 CD1 TRP A 37 5.332 -8.280 -1.793 1.00 2.34 C ATOM 557 CD2 TRP A 37 3.322 -8.888 -2.546 1.00 2.11 C ATOM 558 NE1 TRP A 37 5.384 -8.385 -3.163 1.00 3.01 N ATOM 559 CE2 TRP A 37 4.166 -8.747 -3.687 1.00 2.89 C ATOM 560 CE3 TRP A 37 1.986 -9.263 -2.771 1.00 1.97 C ATOM 561 CZ2 TRP A 37 3.701 -8.952 -4.992 1.00 3.41 C ATOM 562 CZ3 TRP A 37 1.524 -9.514 -4.070 1.00 2.49 C ATOM 563 CH2 TRP A 37 2.370 -9.346 -5.180 1.00 3.24 C ATOM 0 H TRP A 37 4.663 -6.301 -0.430 1.00 1.24 H new ATOM 0 HA TRP A 37 1.870 -7.157 -0.026 1.00 1.19 H new ATOM 0 HB2 TRP A 37 4.408 -8.550 0.742 1.00 1.37 H new ATOM 0 HB3 TRP A 37 2.867 -9.225 0.253 1.00 1.37 H new ATOM 0 HD1 TRP A 37 6.163 -8.006 -1.160 1.00 2.34 H new ATOM 0 HE1 TRP A 37 6.221 -8.216 -3.720 1.00 3.01 H new ATOM 0 HE3 TRP A 37 1.309 -9.359 -1.935 1.00 1.97 H new ATOM 0 HZ2 TRP A 37 4.357 -8.809 -5.838 1.00 3.41 H new ATOM 0 HZ3 TRP A 37 0.506 -9.840 -4.220 1.00 2.49 H new ATOM 0 HH2 TRP A 37 1.994 -9.521 -6.177 1.00 3.24 H new ATOM 574 N ILE A 38 1.805 -6.516 2.429 1.00 0.99 N ATOM 575 CA ILE A 38 1.797 -6.162 3.849 1.00 1.04 C ATOM 576 C ILE A 38 2.519 -7.303 4.609 1.00 1.26 C ATOM 577 O ILE A 38 2.567 -8.436 4.114 1.00 2.67 O ATOM 578 CB ILE A 38 0.354 -5.937 4.372 1.00 1.09 C ATOM 579 CG1 ILE A 38 -0.480 -5.143 3.349 1.00 0.97 C ATOM 580 CG2 ILE A 38 0.341 -5.218 5.736 1.00 1.26 C ATOM 581 CD1 ILE A 38 -1.882 -4.804 3.835 1.00 1.05 C ATOM 0 H ILE A 38 0.883 -6.619 2.006 1.00 0.99 H new ATOM 0 HA ILE A 38 2.317 -5.218 4.011 1.00 1.04 H new ATOM 0 HB ILE A 38 -0.093 -6.921 4.509 1.00 1.09 H new ATOM 0 HG12 ILE A 38 0.044 -4.219 3.105 1.00 0.97 H new ATOM 0 HG13 ILE A 38 -0.554 -5.720 2.427 1.00 0.97 H new ATOM 0 HG21 ILE A 38 -0.689 -5.081 6.065 1.00 1.26 H new ATOM 0 HG22 ILE A 38 0.879 -5.819 6.469 1.00 1.26 H new ATOM 0 HG23 ILE A 38 0.824 -4.245 5.639 1.00 1.26 H new ATOM 0 HD11 ILE A 38 -2.410 -4.245 3.062 1.00 1.05 H new ATOM 0 HD12 ILE A 38 -2.424 -5.724 4.052 1.00 1.05 H new ATOM 0 HD13 ILE A 38 -1.817 -4.200 4.740 1.00 1.05 H new ATOM 593 N CYS A 39 3.073 -7.057 5.792 1.00 0.82 N ATOM 594 CA CYS A 39 3.676 -8.070 6.653 1.00 0.83 C ATOM 595 C CYS A 39 2.758 -8.314 7.849 1.00 1.00 C ATOM 596 O CYS A 39 1.891 -7.496 8.140 1.00 1.10 O ATOM 597 CB CYS A 39 5.094 -7.645 7.133 1.00 0.97 C ATOM 598 SG CYS A 39 6.559 -8.536 6.531 1.00 1.37 S ATOM 0 H CYS A 39 3.116 -6.119 6.190 1.00 0.82 H new ATOM 0 HA CYS A 39 3.793 -8.990 6.081 1.00 0.83 H new ATOM 0 HB2 CYS A 39 5.223 -6.594 6.873 1.00 0.97 H new ATOM 0 HB3 CYS A 39 5.101 -7.707 8.221 1.00 0.97 H new ATOM 603 N PRO A 40 2.922 -9.440 8.560 1.00 1.19 N ATOM 604 CA PRO A 40 2.109 -9.757 9.723 1.00 1.44 C ATOM 605 C PRO A 40 2.487 -8.906 10.933 1.00 1.58 C ATOM 606 O PRO A 40 1.778 -8.908 11.938 1.00 1.88 O ATOM 607 CB PRO A 40 2.415 -11.220 10.017 1.00 1.65 C ATOM 608 CG PRO A 40 3.847 -11.410 9.529 1.00 1.75 C ATOM 609 CD PRO A 40 3.919 -10.473 8.327 1.00 1.28 C ATOM 0 HA PRO A 40 1.054 -9.563 9.529 1.00 1.44 H new ATOM 0 HB2 PRO A 40 2.325 -11.439 11.081 1.00 1.65 H new ATOM 0 HB3 PRO A 40 1.725 -11.883 9.495 1.00 1.65 H new ATOM 0 HG2 PRO A 40 4.575 -11.142 10.295 1.00 1.75 H new ATOM 0 HG3 PRO A 40 4.045 -12.444 9.248 1.00 1.75 H new ATOM 0 HD2 PRO A 40 4.914 -10.039 8.230 1.00 1.28 H new ATOM 0 HD3 PRO A 40 3.714 -11.010 7.401 1.00 1.28 H new ATOM 617 N GLU A 41 3.667 -8.291 10.892 1.00 1.55 N ATOM 618 CA GLU A 41 4.183 -7.372 11.877 1.00 1.80 C ATOM 619 C GLU A 41 3.110 -6.340 12.227 1.00 1.63 C ATOM 620 O GLU A 41 2.526 -6.388 13.312 1.00 1.79 O ATOM 621 CB GLU A 41 5.456 -6.766 11.275 1.00 1.92 C ATOM 622 CG GLU A 41 6.126 -5.787 12.225 1.00 2.50 C ATOM 623 CD GLU A 41 6.752 -6.488 13.408 1.00 2.47 C ATOM 624 OE1 GLU A 41 7.907 -6.933 13.272 1.00 3.43 O ATOM 625 OE2 GLU A 41 6.088 -6.575 14.463 1.00 2.84 O ATOM 0 H GLU A 41 4.319 -8.436 10.121 1.00 1.55 H new ATOM 0 HA GLU A 41 4.438 -7.855 12.820 1.00 1.80 H new ATOM 0 HB2 GLU A 41 6.155 -7.565 11.026 1.00 1.92 H new ATOM 0 HB3 GLU A 41 5.209 -6.256 10.344 1.00 1.92 H new ATOM 0 HG2 GLU A 41 6.892 -5.227 11.688 1.00 2.50 H new ATOM 0 HG3 GLU A 41 5.391 -5.064 12.579 1.00 2.50 H new ATOM 632 N ASP A 42 2.834 -5.424 11.299 1.00 1.49 N ATOM 633 CA ASP A 42 1.728 -4.498 11.452 1.00 1.30 C ATOM 634 C ASP A 42 0.427 -5.265 11.211 1.00 1.52 C ATOM 635 O ASP A 42 0.424 -6.452 10.888 1.00 2.86 O ATOM 636 CB ASP A 42 1.873 -3.303 10.487 1.00 1.37 C ATOM 637 CG ASP A 42 1.297 -2.025 11.075 1.00 2.28 C ATOM 638 OD1 ASP A 42 0.148 -2.090 11.569 1.00 3.47 O ATOM 639 OD2 ASP A 42 2.001 -0.993 11.111 1.00 2.73 O ATOM 0 H ASP A 42 3.365 -5.309 10.436 1.00 1.49 H new ATOM 0 HA ASP A 42 1.721 -4.084 12.460 1.00 1.30 H new ATOM 0 HB2 ASP A 42 2.927 -3.152 10.253 1.00 1.37 H new ATOM 0 HB3 ASP A 42 1.367 -3.531 9.549 1.00 1.37 H new ATOM 644 N HIS A 43 -0.689 -4.575 11.365 1.00 1.52 N ATOM 645 CA HIS A 43 -1.978 -4.878 10.818 1.00 1.54 C ATOM 646 C HIS A 43 -2.753 -3.581 11.043 1.00 1.72 C ATOM 647 O HIS A 43 -3.488 -3.408 12.012 1.00 2.95 O ATOM 648 CB HIS A 43 -2.562 -6.116 11.504 1.00 1.79 C ATOM 649 CG HIS A 43 -2.834 -7.279 10.575 1.00 1.53 C ATOM 650 ND1 HIS A 43 -3.832 -8.208 10.742 1.00 1.84 N ATOM 651 CD2 HIS A 43 -2.096 -7.669 9.484 1.00 1.40 C ATOM 652 CE1 HIS A 43 -3.707 -9.127 9.773 1.00 1.89 C ATOM 653 NE2 HIS A 43 -2.672 -8.836 8.969 1.00 1.67 N ATOM 0 H HIS A 43 -0.707 -3.721 11.923 1.00 1.52 H new ATOM 0 HA HIS A 43 -1.990 -5.150 9.763 1.00 1.54 H new ATOM 0 HB2 HIS A 43 -1.873 -6.443 12.283 1.00 1.79 H new ATOM 0 HB3 HIS A 43 -3.493 -5.837 11.998 1.00 1.79 H new ATOM 0 HD2 HIS A 43 -1.225 -7.164 9.093 1.00 1.40 H new ATOM 0 HE1 HIS A 43 -4.352 -9.985 9.655 1.00 1.89 H new ATOM 0 HE2 HIS A 43 -2.367 -9.360 8.149 1.00 1.67 H new ATOM 661 N THR A 44 -2.516 -2.606 10.175 1.00 1.09 N ATOM 662 CA THR A 44 -2.930 -1.225 10.364 1.00 1.28 C ATOM 663 C THR A 44 -4.383 -1.054 9.901 1.00 1.40 C ATOM 664 O THR A 44 -4.708 -0.102 9.182 1.00 1.57 O ATOM 665 CB THR A 44 -1.923 -0.324 9.613 1.00 1.28 C ATOM 666 OG1 THR A 44 -2.321 1.032 9.621 1.00 1.60 O ATOM 667 CG2 THR A 44 -1.700 -0.727 8.155 1.00 1.06 C ATOM 0 H THR A 44 -2.018 -2.759 9.298 1.00 1.09 H new ATOM 0 HA THR A 44 -2.918 -0.933 11.414 1.00 1.28 H new ATOM 0 HB THR A 44 -0.990 -0.458 10.161 1.00 1.28 H new ATOM 0 HG1 THR A 44 -3.290 1.089 9.485 1.00 1.60 H new ATOM 0 HG21 THR A 44 -0.981 -0.048 7.696 1.00 1.06 H new ATOM 0 HG22 THR A 44 -1.314 -1.746 8.114 1.00 1.06 H new ATOM 0 HG23 THR A 44 -2.645 -0.675 7.614 1.00 1.06 H new ATOM 675 N GLY A 45 -5.250 -2.024 10.184 1.00 1.49 N ATOM 676 CA GLY A 45 -6.538 -2.167 9.520 1.00 1.64 C ATOM 677 C GLY A 45 -6.330 -2.748 8.123 1.00 1.62 C ATOM 678 O GLY A 45 -6.987 -3.717 7.739 1.00 2.42 O ATOM 0 H GLY A 45 -5.073 -2.739 10.889 1.00 1.49 H new ATOM 0 HA2 GLY A 45 -7.189 -2.818 10.103 1.00 1.64 H new ATOM 0 HA3 GLY A 45 -7.034 -1.199 9.452 1.00 1.64 H new ATOM 682 N ALA A 46 -5.393 -2.152 7.384 1.00 1.34 N ATOM 683 CA ALA A 46 -5.064 -2.434 6.004 1.00 1.40 C ATOM 684 C ALA A 46 -6.326 -2.303 5.156 1.00 1.09 C ATOM 685 O ALA A 46 -6.821 -3.252 4.552 1.00 1.53 O ATOM 686 CB ALA A 46 -4.282 -3.742 5.867 1.00 2.09 C ATOM 0 H ALA A 46 -4.809 -1.410 7.770 1.00 1.34 H new ATOM 0 HA ALA A 46 -4.366 -1.697 5.607 1.00 1.40 H new ATOM 0 HB1 ALA A 46 -4.053 -3.921 4.816 1.00 2.09 H new ATOM 0 HB2 ALA A 46 -3.354 -3.672 6.434 1.00 2.09 H new ATOM 0 HB3 ALA A 46 -4.882 -4.567 6.253 1.00 2.09 H new ATOM 692 N ASP A 47 -6.839 -1.077 5.134 1.00 1.01 N ATOM 693 CA ASP A 47 -7.868 -0.632 4.212 1.00 1.32 C ATOM 694 C ASP A 47 -7.194 -0.469 2.846 1.00 1.58 C ATOM 695 O ASP A 47 -7.419 -1.292 1.962 1.00 3.20 O ATOM 696 CB ASP A 47 -8.483 0.656 4.782 1.00 1.96 C ATOM 697 CG ASP A 47 -9.498 1.332 3.883 1.00 2.68 C ATOM 698 OD1 ASP A 47 -9.781 0.853 2.773 1.00 3.61 O ATOM 699 OD2 ASP A 47 -10.027 2.375 4.323 1.00 3.41 O ATOM 0 H ASP A 47 -6.538 -0.346 5.779 1.00 1.01 H new ATOM 0 HA ASP A 47 -8.692 -1.334 4.086 1.00 1.32 H new ATOM 0 HB2 ASP A 47 -8.961 0.423 5.733 1.00 1.96 H new ATOM 0 HB3 ASP A 47 -7.680 1.362 4.993 1.00 1.96 H new ATOM 704 N TYR A 48 -6.290 0.518 2.758 1.00 1.08 N ATOM 705 CA TYR A 48 -5.401 0.900 1.646 1.00 1.04 C ATOM 706 C TYR A 48 -6.051 0.935 0.249 1.00 0.96 C ATOM 707 O TYR A 48 -7.141 0.421 0.027 1.00 1.02 O ATOM 708 CB TYR A 48 -4.102 0.094 1.670 1.00 1.07 C ATOM 709 CG TYR A 48 -4.304 -1.354 1.348 1.00 2.18 C ATOM 710 CD1 TYR A 48 -4.633 -1.713 0.037 1.00 3.29 C ATOM 711 CD2 TYR A 48 -4.410 -2.306 2.374 1.00 3.66 C ATOM 712 CE1 TYR A 48 -5.409 -2.849 -0.188 1.00 4.86 C ATOM 713 CE2 TYR A 48 -5.075 -3.515 2.118 1.00 5.00 C ATOM 714 CZ TYR A 48 -5.710 -3.692 0.884 1.00 5.39 C ATOM 715 OH TYR A 48 -6.497 -4.776 0.651 1.00 7.06 O ATOM 0 H TYR A 48 -6.147 1.139 3.554 1.00 1.08 H new ATOM 0 HA TYR A 48 -5.161 1.947 1.833 1.00 1.04 H new ATOM 0 HB2 TYR A 48 -3.401 0.525 0.955 1.00 1.07 H new ATOM 0 HB3 TYR A 48 -3.646 0.181 2.656 1.00 1.07 H new ATOM 0 HD1 TYR A 48 -4.289 -1.115 -0.794 1.00 3.29 H new ATOM 0 HD2 TYR A 48 -3.985 -2.111 3.348 1.00 3.66 H new ATOM 0 HE1 TYR A 48 -5.773 -3.074 -1.179 1.00 4.86 H new ATOM 0 HE2 TYR A 48 -5.096 -4.297 2.862 1.00 5.00 H new ATOM 0 HH TYR A 48 -6.623 -5.274 1.486 1.00 7.06 H new ATOM 725 N TYR A 49 -5.407 1.561 -0.737 1.00 0.94 N ATOM 726 CA TYR A 49 -5.966 1.563 -2.082 1.00 0.80 C ATOM 727 C TYR A 49 -5.687 0.213 -2.738 1.00 0.75 C ATOM 728 O TYR A 49 -4.532 -0.145 -2.937 1.00 0.89 O ATOM 729 CB TYR A 49 -5.408 2.733 -2.899 1.00 0.72 C ATOM 730 CG TYR A 49 -5.955 4.087 -2.487 1.00 0.66 C ATOM 731 CD1 TYR A 49 -7.341 4.328 -2.551 1.00 0.82 C ATOM 732 CD2 TYR A 49 -5.086 5.126 -2.103 1.00 1.03 C ATOM 733 CE1 TYR A 49 -7.850 5.608 -2.284 1.00 0.97 C ATOM 734 CE2 TYR A 49 -5.594 6.420 -1.886 1.00 1.36 C ATOM 735 CZ TYR A 49 -6.976 6.656 -1.972 1.00 1.22 C ATOM 736 OH TYR A 49 -7.468 7.897 -1.718 1.00 1.64 O ATOM 0 H TYR A 49 -4.523 2.059 -0.632 1.00 0.94 H new ATOM 0 HA TYR A 49 -7.046 1.705 -2.036 1.00 0.80 H new ATOM 0 HB2 TYR A 49 -4.322 2.746 -2.802 1.00 0.72 H new ATOM 0 HB3 TYR A 49 -5.632 2.567 -3.953 1.00 0.72 H new ATOM 0 HD1 TYR A 49 -8.015 3.524 -2.807 1.00 0.82 H new ATOM 0 HD2 TYR A 49 -4.032 4.930 -1.975 1.00 1.03 H new ATOM 0 HE1 TYR A 49 -8.915 5.784 -2.319 1.00 0.97 H new ATOM 0 HE2 TYR A 49 -4.921 7.232 -1.653 1.00 1.36 H new ATOM 0 HH TYR A 49 -6.775 8.442 -1.290 1.00 1.64 H new ATOM 746 N SER A 50 -6.731 -0.543 -3.074 1.00 0.79 N ATOM 747 CA SER A 50 -6.619 -1.854 -3.705 1.00 0.78 C ATOM 748 C SER A 50 -6.196 -1.761 -5.174 1.00 0.81 C ATOM 749 O SER A 50 -5.915 -2.773 -5.819 1.00 1.05 O ATOM 750 CB SER A 50 -7.980 -2.548 -3.565 1.00 0.91 C ATOM 751 OG SER A 50 -9.032 -1.625 -3.836 1.00 1.01 O ATOM 0 H SER A 50 -7.696 -0.255 -2.912 1.00 0.79 H new ATOM 0 HA SER A 50 -5.837 -2.430 -3.210 1.00 0.78 H new ATOM 0 HB2 SER A 50 -8.039 -3.391 -4.253 1.00 0.91 H new ATOM 0 HB3 SER A 50 -8.090 -2.951 -2.558 1.00 0.91 H new ATOM 0 HG SER A 50 -9.896 -2.078 -3.746 1.00 1.01 H new ATOM 757 N SER A 51 -6.210 -0.557 -5.736 1.00 0.89 N ATOM 758 CA SER A 51 -6.074 -0.337 -7.155 1.00 1.09 C ATOM 759 C SER A 51 -5.129 0.830 -7.435 1.00 1.05 C ATOM 760 O SER A 51 -5.144 1.849 -6.747 1.00 0.98 O ATOM 761 CB SER A 51 -7.482 -0.239 -7.750 1.00 1.44 C ATOM 762 OG SER A 51 -8.342 0.510 -6.908 1.00 1.79 O ATOM 0 H SER A 51 -6.319 0.304 -5.200 1.00 0.89 H new ATOM 0 HA SER A 51 -5.587 -1.170 -7.663 1.00 1.09 H new ATOM 0 HB2 SER A 51 -7.433 0.229 -8.733 1.00 1.44 H new ATOM 0 HB3 SER A 51 -7.890 -1.240 -7.893 1.00 1.44 H new ATOM 0 HG SER A 51 -8.700 1.276 -7.404 1.00 1.79 H new ATOM 768 N TYR A 52 -4.269 0.654 -8.437 1.00 1.11 N ATOM 769 CA TYR A 52 -3.232 1.605 -8.791 1.00 1.04 C ATOM 770 C TYR A 52 -3.857 2.946 -9.113 1.00 0.99 C ATOM 771 O TYR A 52 -3.433 3.972 -8.592 1.00 0.86 O ATOM 772 CB TYR A 52 -2.449 1.087 -10.003 1.00 1.23 C ATOM 773 CG TYR A 52 -1.387 2.040 -10.511 1.00 1.32 C ATOM 774 CD1 TYR A 52 -0.100 2.020 -9.947 1.00 1.38 C ATOM 775 CD2 TYR A 52 -1.680 2.939 -11.553 1.00 1.47 C ATOM 776 CE1 TYR A 52 0.909 2.850 -10.465 1.00 1.53 C ATOM 777 CE2 TYR A 52 -0.674 3.777 -12.061 1.00 1.65 C ATOM 778 CZ TYR A 52 0.627 3.699 -11.544 1.00 1.68 C ATOM 779 OH TYR A 52 1.629 4.381 -12.165 1.00 2.03 O ATOM 0 H TYR A 52 -4.279 -0.173 -9.034 1.00 1.11 H new ATOM 0 HA TYR A 52 -2.549 1.724 -7.950 1.00 1.04 H new ATOM 0 HB2 TYR A 52 -1.976 0.141 -9.738 1.00 1.23 H new ATOM 0 HB3 TYR A 52 -3.150 0.878 -10.811 1.00 1.23 H new ATOM 0 HD1 TYR A 52 0.114 1.366 -9.115 1.00 1.38 H new ATOM 0 HD2 TYR A 52 -2.678 2.985 -11.962 1.00 1.47 H new ATOM 0 HE1 TYR A 52 1.899 2.834 -10.033 1.00 1.53 H new ATOM 0 HE2 TYR A 52 -0.902 4.480 -12.848 1.00 1.65 H new ATOM 0 HH TYR A 52 1.255 4.921 -12.892 1.00 2.03 H new ATOM 789 N ARG A 53 -4.842 2.940 -10.010 1.00 1.13 N ATOM 790 CA ARG A 53 -5.507 4.160 -10.428 1.00 1.18 C ATOM 791 C ARG A 53 -6.001 4.959 -9.225 1.00 1.05 C ATOM 792 O ARG A 53 -6.040 6.184 -9.291 1.00 1.08 O ATOM 793 CB ARG A 53 -6.681 3.853 -11.368 1.00 1.50 C ATOM 794 CG ARG A 53 -6.670 4.775 -12.587 1.00 1.87 C ATOM 795 CD ARG A 53 -5.643 4.285 -13.610 1.00 2.88 C ATOM 796 NE ARG A 53 -5.431 5.296 -14.654 1.00 4.28 N ATOM 797 CZ ARG A 53 -5.622 5.157 -15.975 1.00 5.30 C ATOM 798 NH1 ARG A 53 -5.971 3.975 -16.493 1.00 5.54 N ATOM 799 NH2 ARG A 53 -5.446 6.206 -16.779 1.00 6.70 N ATOM 0 H ARG A 53 -5.194 2.095 -10.460 1.00 1.13 H new ATOM 0 HA ARG A 53 -4.775 4.761 -10.967 1.00 1.18 H new ATOM 0 HB2 ARG A 53 -6.627 2.814 -11.694 1.00 1.50 H new ATOM 0 HB3 ARG A 53 -7.621 3.969 -10.829 1.00 1.50 H new ATOM 0 HG2 ARG A 53 -7.661 4.803 -13.040 1.00 1.87 H new ATOM 0 HG3 ARG A 53 -6.431 5.793 -12.280 1.00 1.87 H new ATOM 0 HD2 ARG A 53 -4.699 4.067 -13.110 1.00 2.88 H new ATOM 0 HD3 ARG A 53 -5.987 3.354 -14.062 1.00 2.88 H new ATOM 0 HE ARG A 53 -5.101 6.208 -14.339 1.00 4.28 H new ATOM 0 HH11 ARG A 53 -6.095 3.167 -15.883 1.00 5.54 H new ATOM 0 HH12 ARG A 53 -6.114 3.881 -17.499 1.00 5.54 H new ATOM 0 HH21 ARG A 53 -5.168 7.107 -16.389 1.00 6.70 H new ATOM 0 HH22 ARG A 53 -5.589 6.108 -17.784 1.00 6.70 H new ATOM 813 N ASP A 54 -6.399 4.281 -8.149 1.00 1.02 N ATOM 814 CA ASP A 54 -6.939 4.945 -6.981 1.00 1.02 C ATOM 815 C ASP A 54 -5.844 5.703 -6.264 1.00 0.87 C ATOM 816 O ASP A 54 -5.936 6.922 -6.145 1.00 0.90 O ATOM 817 CB ASP A 54 -7.673 3.977 -6.060 1.00 1.11 C ATOM 818 CG ASP A 54 -9.005 3.615 -6.659 1.00 1.35 C ATOM 819 OD1 ASP A 54 -8.997 2.917 -7.690 1.00 2.15 O ATOM 820 OD2 ASP A 54 -10.047 4.009 -6.102 1.00 2.34 O ATOM 0 H ASP A 54 -6.354 3.265 -8.070 1.00 1.02 H new ATOM 0 HA ASP A 54 -7.687 5.665 -7.311 1.00 1.02 H new ATOM 0 HB2 ASP A 54 -7.075 3.078 -5.911 1.00 1.11 H new ATOM 0 HB3 ASP A 54 -7.816 4.431 -5.080 1.00 1.11 H new ATOM 825 N CYS A 55 -4.789 5.014 -5.817 1.00 0.75 N ATOM 826 CA CYS A 55 -3.659 5.724 -5.222 1.00 0.66 C ATOM 827 C CYS A 55 -3.151 6.816 -6.155 1.00 0.60 C ATOM 828 O CYS A 55 -2.899 7.939 -5.717 1.00 0.71 O ATOM 829 CB CYS A 55 -2.540 4.747 -4.840 1.00 0.62 C ATOM 830 SG CYS A 55 -0.877 5.430 -5.045 1.00 1.09 S ATOM 0 H CYS A 55 -4.696 3.999 -5.854 1.00 0.75 H new ATOM 0 HA CYS A 55 -4.003 6.206 -4.307 1.00 0.66 H new ATOM 0 HB2 CYS A 55 -2.673 4.444 -3.802 1.00 0.62 H new ATOM 0 HB3 CYS A 55 -2.631 3.848 -5.449 1.00 0.62 H new ATOM 835 N PHE A 56 -3.021 6.488 -7.440 1.00 0.59 N ATOM 836 CA PHE A 56 -2.503 7.415 -8.421 1.00 0.63 C ATOM 837 C PHE A 56 -3.362 8.669 -8.382 1.00 0.71 C ATOM 838 O PHE A 56 -2.892 9.741 -8.026 1.00 0.75 O ATOM 839 CB PHE A 56 -2.452 6.786 -9.822 1.00 0.77 C ATOM 840 CG PHE A 56 -1.640 7.604 -10.809 1.00 0.91 C ATOM 841 CD1 PHE A 56 -2.126 8.847 -11.258 1.00 1.34 C ATOM 842 CD2 PHE A 56 -0.322 7.222 -11.119 1.00 0.99 C ATOM 843 CE1 PHE A 56 -1.271 9.733 -11.932 1.00 1.60 C ATOM 844 CE2 PHE A 56 0.498 8.067 -11.885 1.00 1.08 C ATOM 845 CZ PHE A 56 0.032 9.335 -12.270 1.00 1.29 C ATOM 0 H PHE A 56 -3.273 5.575 -7.820 1.00 0.59 H new ATOM 0 HA PHE A 56 -1.472 7.676 -8.181 1.00 0.63 H new ATOM 0 HB2 PHE A 56 -2.026 5.785 -9.750 1.00 0.77 H new ATOM 0 HB3 PHE A 56 -3.468 6.673 -10.201 1.00 0.77 H new ATOM 0 HD1 PHE A 56 -3.157 9.119 -11.084 1.00 1.34 H new ATOM 0 HD2 PHE A 56 0.061 6.276 -10.767 1.00 0.99 H new ATOM 0 HE1 PHE A 56 -1.616 10.723 -12.191 1.00 1.60 H new ATOM 0 HE2 PHE A 56 1.486 7.742 -12.178 1.00 1.08 H new ATOM 0 HZ PHE A 56 0.675 10.002 -12.825 1.00 1.29 H new ATOM 855 N ASN A 57 -4.639 8.553 -8.730 1.00 0.82 N ATOM 856 CA ASN A 57 -5.450 9.746 -8.883 1.00 0.98 C ATOM 857 C ASN A 57 -5.607 10.477 -7.555 1.00 1.06 C ATOM 858 O ASN A 57 -5.665 11.707 -7.531 1.00 1.26 O ATOM 859 CB ASN A 57 -6.802 9.467 -9.549 1.00 1.20 C ATOM 860 CG ASN A 57 -7.886 9.086 -8.546 1.00 2.83 C ATOM 861 OD1 ASN A 57 -8.472 9.949 -7.894 1.00 4.29 O ATOM 862 ND2 ASN A 57 -8.196 7.807 -8.436 1.00 3.32 N ATOM 0 H ASN A 57 -5.120 7.671 -8.906 1.00 0.82 H new ATOM 0 HA ASN A 57 -4.914 10.406 -9.565 1.00 0.98 H new ATOM 0 HB2 ASN A 57 -7.119 10.351 -10.102 1.00 1.20 H new ATOM 0 HB3 ASN A 57 -6.685 8.662 -10.275 1.00 1.20 H new ATOM 0 HD21 ASN A 57 -8.937 7.515 -7.799 1.00 3.32 H new ATOM 0 HD22 ASN A 57 -7.694 7.111 -8.988 1.00 3.32 H new ATOM 869 N ALA A 58 -5.678 9.731 -6.454 1.00 1.00 N ATOM 870 CA ALA A 58 -5.874 10.304 -5.139 1.00 1.13 C ATOM 871 C ALA A 58 -4.614 10.980 -4.611 1.00 1.09 C ATOM 872 O ALA A 58 -4.697 11.651 -3.580 1.00 1.34 O ATOM 873 CB ALA A 58 -6.337 9.226 -4.165 1.00 1.15 C ATOM 0 H ALA A 58 -5.600 8.714 -6.457 1.00 1.00 H new ATOM 0 HA ALA A 58 -6.642 11.073 -5.229 1.00 1.13 H new ATOM 0 HB1 ALA A 58 -6.482 9.665 -3.178 1.00 1.15 H new ATOM 0 HB2 ALA A 58 -7.277 8.800 -4.514 1.00 1.15 H new ATOM 0 HB3 ALA A 58 -5.583 8.441 -4.105 1.00 1.15 H new ATOM 879 N CYS A 59 -3.442 10.797 -5.228 1.00 1.02 N ATOM 880 CA CYS A 59 -2.231 11.346 -4.616 1.00 1.08 C ATOM 881 C CYS A 59 -1.121 11.777 -5.563 1.00 1.06 C ATOM 882 O CYS A 59 -0.093 12.279 -5.096 1.00 1.32 O ATOM 883 CB CYS A 59 -1.702 10.349 -3.594 1.00 1.09 C ATOM 884 SG CYS A 59 -1.140 11.152 -2.089 1.00 2.08 S ATOM 0 H CYS A 59 -3.308 10.298 -6.108 1.00 1.02 H new ATOM 0 HA CYS A 59 -2.544 12.282 -4.153 1.00 1.08 H new ATOM 0 HB2 CYS A 59 -2.485 9.632 -3.350 1.00 1.09 H new ATOM 0 HB3 CYS A 59 -0.878 9.785 -4.032 1.00 1.09 H new ATOM 889 N ILE A 60 -1.297 11.610 -6.870 1.00 0.95 N ATOM 890 CA ILE A 60 -0.321 11.939 -7.890 1.00 0.99 C ATOM 891 C ILE A 60 -0.995 12.942 -8.825 1.00 1.15 C ATOM 892 O ILE A 60 -2.176 12.714 -9.162 1.00 1.88 O ATOM 893 CB ILE A 60 0.152 10.666 -8.617 1.00 0.86 C ATOM 894 CG1 ILE A 60 0.600 9.551 -7.650 1.00 0.74 C ATOM 895 CG2 ILE A 60 1.281 11.000 -9.601 1.00 1.08 C ATOM 896 CD1 ILE A 60 1.858 9.876 -6.837 1.00 0.94 C ATOM 0 H ILE A 60 -2.159 11.226 -7.257 1.00 0.95 H new ATOM 0 HA ILE A 60 0.580 12.382 -7.466 1.00 0.99 H new ATOM 0 HB ILE A 60 -0.709 10.282 -9.165 1.00 0.86 H new ATOM 0 HG12 ILE A 60 -0.217 9.337 -6.960 1.00 0.74 H new ATOM 0 HG13 ILE A 60 0.779 8.642 -8.224 1.00 0.74 H new ATOM 0 HG21 ILE A 60 1.604 10.090 -10.107 1.00 1.08 H new ATOM 0 HG22 ILE A 60 0.920 11.717 -10.339 1.00 1.08 H new ATOM 0 HG23 ILE A 60 2.122 11.431 -9.057 1.00 1.08 H new ATOM 0 HD11 ILE A 60 2.097 9.036 -6.186 1.00 0.94 H new ATOM 0 HD12 ILE A 60 2.692 10.059 -7.515 1.00 0.94 H new ATOM 0 HD13 ILE A 60 1.681 10.765 -6.232 1.00 0.94 H new