USER MOD reduce.3.24.130724 H: found=0, std=0, add=404, rem=0, adj=11 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 44 THR OG1 : rot -95:sc= 1.22 USER MOD Set 1.2: A 48 TYR OH : rot 30:sc= 0.961 USER MOD Set 2.1: A 25 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 35 SER OG : rot -140:sc= 1.14 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot -93:sc= 0.194 USER MOD Single : A 18 ASN : amide:sc= -0.459 X(o=-0.46,f=-0.014) USER MOD Single : A 28 ASN :FLIP amide:sc= -0.47 F(o=-4.1,f=-0.47) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 HIS : no HE2:sc= -1.8 K(o=-1.8,f=-6.8!) USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 SER OG : rot 43:sc= 1.16 USER MOD Single : A 51 SER OG : rot -57:sc= 1.13 USER MOD Single : A 52 TYR OH : rot -135:sc= 0.481 USER MOD Single : A 57 ASN : amide:sc= 0.754 K(o=0.75,f=-0.34) USER MOD ----------------------------------------------------------------- ATOM 36 N ARG A 3 -5.044 11.128 5.144 1.00 3.34 N ATOM 37 CA ARG A 3 -3.787 10.903 4.451 1.00 2.84 C ATOM 38 C ARG A 3 -3.347 9.459 4.697 1.00 2.55 C ATOM 39 O ARG A 3 -2.504 9.204 5.552 1.00 2.92 O ATOM 40 CB ARG A 3 -2.788 11.929 5.011 1.00 3.52 C ATOM 41 CG ARG A 3 -1.437 11.921 4.294 1.00 4.35 C ATOM 42 CD ARG A 3 -0.394 12.828 4.966 1.00 5.78 C ATOM 43 NE ARG A 3 -0.810 14.243 4.989 1.00 6.67 N ATOM 44 CZ ARG A 3 -1.438 14.843 6.011 1.00 7.37 C ATOM 45 NH1 ARG A 3 -1.756 14.132 7.093 1.00 7.44 N ATOM 46 NH2 ARG A 3 -1.747 16.134 5.953 1.00 8.46 N ATOM 0 HA ARG A 3 -3.865 11.034 3.372 1.00 2.84 H new ATOM 0 HB2 ARG A 3 -3.223 12.926 4.937 1.00 3.52 H new ATOM 0 HB3 ARG A 3 -2.629 11.728 6.071 1.00 3.52 H new ATOM 0 HG2 ARG A 3 -1.055 10.900 4.261 1.00 4.35 H new ATOM 0 HG3 ARG A 3 -1.578 12.242 3.262 1.00 4.35 H new ATOM 0 HD2 ARG A 3 -0.223 12.486 5.987 1.00 5.78 H new ATOM 0 HD3 ARG A 3 0.555 12.740 4.437 1.00 5.78 H new ATOM 0 HE ARG A 3 -0.604 14.808 4.165 1.00 6.67 H new ATOM 0 HH11 ARG A 3 -1.522 13.140 7.139 1.00 7.44 H new ATOM 0 HH12 ARG A 3 -2.234 14.580 7.875 1.00 7.44 H new ATOM 0 HH21 ARG A 3 -1.507 16.679 5.125 1.00 8.46 H new ATOM 0 HH22 ARG A 3 -2.225 16.580 6.736 1.00 8.46 H new ATOM 60 N LEU A 4 -3.901 8.517 3.942 1.00 2.23 N ATOM 61 CA LEU A 4 -3.518 7.113 4.011 1.00 2.15 C ATOM 62 C LEU A 4 -2.430 6.858 2.977 1.00 1.91 C ATOM 63 O LEU A 4 -1.430 6.218 3.277 1.00 2.56 O ATOM 64 CB LEU A 4 -4.746 6.218 3.804 1.00 2.24 C ATOM 65 CG LEU A 4 -5.666 6.211 5.039 1.00 2.72 C ATOM 66 CD1 LEU A 4 -6.982 5.498 4.713 1.00 2.85 C ATOM 67 CD2 LEU A 4 -4.988 5.520 6.233 1.00 2.95 C ATOM 0 H LEU A 4 -4.634 8.709 3.260 1.00 2.23 H new ATOM 0 HA LEU A 4 -3.119 6.870 4.996 1.00 2.15 H new ATOM 0 HB2 LEU A 4 -5.306 6.565 2.936 1.00 2.24 H new ATOM 0 HB3 LEU A 4 -4.421 5.200 3.587 1.00 2.24 H new ATOM 0 HG LEU A 4 -5.870 7.247 5.310 1.00 2.72 H new ATOM 0 HD11 LEU A 4 -7.624 5.499 5.594 1.00 2.85 H new ATOM 0 HD12 LEU A 4 -7.484 6.017 3.897 1.00 2.85 H new ATOM 0 HD13 LEU A 4 -6.775 4.470 4.416 1.00 2.85 H new ATOM 0 HD21 LEU A 4 -5.662 5.531 7.090 1.00 2.95 H new ATOM 0 HD22 LEU A 4 -4.751 4.489 5.970 1.00 2.95 H new ATOM 0 HD23 LEU A 4 -4.070 6.050 6.487 1.00 2.95 H new ATOM 79 N CYS A 5 -2.593 7.429 1.777 1.00 1.41 N ATOM 80 CA CYS A 5 -1.636 7.302 0.680 1.00 1.20 C ATOM 81 C CYS A 5 -0.203 7.478 1.161 1.00 1.10 C ATOM 82 O CYS A 5 0.703 6.758 0.758 1.00 0.97 O ATOM 83 CB CYS A 5 -1.888 8.376 -0.378 1.00 1.33 C ATOM 84 SG CYS A 5 -0.586 8.439 -1.632 1.00 1.42 S ATOM 0 H CYS A 5 -3.405 7.999 1.542 1.00 1.41 H new ATOM 0 HA CYS A 5 -1.771 6.303 0.266 1.00 1.20 H new ATOM 0 HB2 CYS A 5 -2.845 8.185 -0.863 1.00 1.33 H new ATOM 0 HB3 CYS A 5 -1.966 9.348 0.108 1.00 1.33 H new ATOM 89 N ILE A 6 0.032 8.503 1.969 1.00 1.50 N ATOM 90 CA ILE A 6 1.374 8.863 2.356 1.00 1.64 C ATOM 91 C ILE A 6 1.822 7.942 3.496 1.00 1.77 C ATOM 92 O ILE A 6 1.487 8.174 4.656 1.00 2.28 O ATOM 93 CB ILE A 6 1.424 10.348 2.719 1.00 2.07 C ATOM 94 CG1 ILE A 6 0.535 11.245 1.829 1.00 2.10 C ATOM 95 CG2 ILE A 6 2.892 10.770 2.679 1.00 2.45 C ATOM 96 CD1 ILE A 6 0.932 11.319 0.361 1.00 2.57 C ATOM 0 H ILE A 6 -0.697 9.096 2.366 1.00 1.50 H new ATOM 0 HA ILE A 6 2.074 8.724 1.532 1.00 1.64 H new ATOM 0 HB ILE A 6 1.005 10.484 3.716 1.00 2.07 H new ATOM 0 HG12 ILE A 6 -0.491 10.883 1.891 1.00 2.10 H new ATOM 0 HG13 ILE A 6 0.543 12.255 2.240 1.00 2.10 H new ATOM 0 HG21 ILE A 6 2.974 11.827 2.933 1.00 2.45 H new ATOM 0 HG22 ILE A 6 3.460 10.179 3.398 1.00 2.45 H new ATOM 0 HG23 ILE A 6 3.291 10.605 1.678 1.00 2.45 H new ATOM 0 HD11 ILE A 6 0.242 11.975 -0.170 1.00 2.57 H new ATOM 0 HD12 ILE A 6 1.945 11.714 0.277 1.00 2.57 H new ATOM 0 HD13 ILE A 6 0.894 10.322 -0.077 1.00 2.57 H new ATOM 108 N LYS A 7 2.582 6.902 3.156 1.00 1.58 N ATOM 109 CA LYS A 7 2.932 5.819 4.069 1.00 1.65 C ATOM 110 C LYS A 7 3.661 6.377 5.298 1.00 1.79 C ATOM 111 O LYS A 7 4.793 6.847 5.145 1.00 2.46 O ATOM 112 CB LYS A 7 3.806 4.792 3.331 1.00 2.04 C ATOM 113 CG LYS A 7 3.998 3.499 4.139 1.00 2.26 C ATOM 114 CD LYS A 7 5.380 3.414 4.810 1.00 3.24 C ATOM 115 CE LYS A 7 6.270 2.324 4.173 1.00 3.35 C ATOM 116 NZ LYS A 7 6.978 2.789 2.957 1.00 5.03 N ATOM 0 H LYS A 7 2.977 6.788 2.223 1.00 1.58 H new ATOM 0 HA LYS A 7 2.024 5.324 4.413 1.00 1.65 H new ATOM 0 HB2 LYS A 7 3.349 4.553 2.371 1.00 2.04 H new ATOM 0 HB3 LYS A 7 4.780 5.233 3.119 1.00 2.04 H new ATOM 0 HG2 LYS A 7 3.224 3.436 4.903 1.00 2.26 H new ATOM 0 HG3 LYS A 7 3.866 2.641 3.480 1.00 2.26 H new ATOM 0 HD2 LYS A 7 5.880 4.380 4.733 1.00 3.24 H new ATOM 0 HD3 LYS A 7 5.254 3.204 5.872 1.00 3.24 H new ATOM 0 HE2 LYS A 7 7.003 1.987 4.906 1.00 3.35 H new ATOM 0 HE3 LYS A 7 5.653 1.462 3.920 1.00 3.35 H new ATOM 0 HZ1 LYS A 7 7.558 2.015 2.576 1.00 5.03 H new ATOM 0 HZ2 LYS A 7 6.283 3.085 2.242 1.00 5.03 H new ATOM 0 HZ3 LYS A 7 7.591 3.594 3.198 1.00 5.03 H new ATOM 130 N PRO A 8 3.077 6.326 6.508 1.00 2.45 N ATOM 131 CA PRO A 8 3.512 7.181 7.609 1.00 3.20 C ATOM 132 C PRO A 8 4.651 6.606 8.451 1.00 2.94 C ATOM 133 O PRO A 8 4.715 6.815 9.662 1.00 3.96 O ATOM 134 CB PRO A 8 2.233 7.406 8.422 1.00 4.75 C ATOM 135 CG PRO A 8 1.489 6.081 8.268 1.00 5.05 C ATOM 136 CD PRO A 8 1.783 5.724 6.810 1.00 3.60 C ATOM 0 HA PRO A 8 3.952 8.106 7.237 1.00 3.20 H new ATOM 0 HB2 PRO A 8 2.453 7.626 9.467 1.00 4.75 H new ATOM 0 HB3 PRO A 8 1.651 8.243 8.035 1.00 4.75 H new ATOM 0 HG2 PRO A 8 1.859 5.322 8.957 1.00 5.05 H new ATOM 0 HG3 PRO A 8 0.421 6.188 8.455 1.00 5.05 H new ATOM 0 HD2 PRO A 8 1.812 4.643 6.670 1.00 3.60 H new ATOM 0 HD3 PRO A 8 1.008 6.111 6.149 1.00 3.60 H new ATOM 144 N ARG A 9 5.531 5.864 7.795 1.00 2.69 N ATOM 145 CA ARG A 9 6.844 5.450 8.299 1.00 3.57 C ATOM 146 C ARG A 9 6.697 4.256 9.254 1.00 2.81 C ATOM 147 O ARG A 9 7.563 4.034 10.096 1.00 3.78 O ATOM 148 CB ARG A 9 7.677 6.618 8.873 1.00 5.34 C ATOM 149 CG ARG A 9 9.191 6.313 8.962 1.00 6.89 C ATOM 150 CD ARG A 9 9.941 6.483 7.634 1.00 8.37 C ATOM 151 NE ARG A 9 10.133 7.909 7.330 1.00 9.20 N ATOM 152 CZ ARG A 9 9.721 8.561 6.237 1.00 10.10 C ATOM 153 NH1 ARG A 9 9.306 7.896 5.161 1.00 10.40 N ATOM 154 NH2 ARG A 9 9.734 9.888 6.258 1.00 11.17 N ATOM 0 H ARG A 9 5.347 5.516 6.854 1.00 2.69 H new ATOM 0 HA ARG A 9 7.436 5.109 7.449 1.00 3.57 H new ATOM 0 HB2 ARG A 9 7.528 7.500 8.250 1.00 5.34 H new ATOM 0 HB3 ARG A 9 7.305 6.864 9.868 1.00 5.34 H new ATOM 0 HG2 ARG A 9 9.640 6.969 9.708 1.00 6.89 H new ATOM 0 HG3 ARG A 9 9.325 5.290 9.315 1.00 6.89 H new ATOM 0 HD2 ARG A 9 10.908 5.983 7.689 1.00 8.37 H new ATOM 0 HD3 ARG A 9 9.381 6.006 6.830 1.00 8.37 H new ATOM 0 HE ARG A 9 10.634 8.460 8.027 1.00 9.20 H new ATOM 0 HH11 ARG A 9 9.299 6.876 5.163 1.00 10.40 H new ATOM 0 HH12 ARG A 9 8.995 8.406 4.335 1.00 10.40 H new ATOM 0 HH21 ARG A 9 10.052 10.382 7.092 1.00 11.17 H new ATOM 0 HH22 ARG A 9 9.426 10.414 5.440 1.00 11.17 H new ATOM 168 N ASP A 10 5.562 3.555 9.222 1.00 2.03 N ATOM 169 CA ASP A 10 5.168 2.642 10.293 1.00 2.43 C ATOM 170 C ASP A 10 4.594 1.377 9.654 1.00 2.54 C ATOM 171 O ASP A 10 3.450 0.996 9.893 1.00 4.00 O ATOM 172 CB ASP A 10 4.188 3.385 11.223 1.00 3.36 C ATOM 173 CG ASP A 10 4.370 3.003 12.676 1.00 4.24 C ATOM 174 OD1 ASP A 10 5.471 3.266 13.211 1.00 4.76 O ATOM 175 OD2 ASP A 10 3.397 2.563 13.316 1.00 5.24 O ATOM 0 H ASP A 10 4.892 3.605 8.454 1.00 2.03 H new ATOM 0 HA ASP A 10 6.007 2.326 10.913 1.00 2.43 H new ATOM 0 HB2 ASP A 10 4.330 4.460 11.112 1.00 3.36 H new ATOM 0 HB3 ASP A 10 3.165 3.166 10.918 1.00 3.36 H new ATOM 180 N TRP A 11 5.383 0.805 8.745 1.00 1.67 N ATOM 181 CA TRP A 11 5.034 -0.293 7.856 1.00 1.46 C ATOM 182 C TRP A 11 6.313 -1.090 7.571 1.00 1.49 C ATOM 183 O TRP A 11 7.378 -0.498 7.378 1.00 2.10 O ATOM 184 CB TRP A 11 4.332 0.325 6.642 1.00 1.49 C ATOM 185 CG TRP A 11 3.951 -0.527 5.485 1.00 1.23 C ATOM 186 CD1 TRP A 11 4.696 -1.463 4.870 1.00 1.08 C ATOM 187 CD2 TRP A 11 2.690 -0.514 4.786 1.00 1.32 C ATOM 188 NE1 TRP A 11 3.979 -2.052 3.854 1.00 1.06 N ATOM 189 CE2 TRP A 11 2.717 -1.508 3.772 1.00 1.11 C ATOM 190 CE3 TRP A 11 1.510 0.224 4.957 1.00 1.66 C ATOM 191 CZ2 TRP A 11 1.600 -1.782 2.984 1.00 1.13 C ATOM 192 CZ3 TRP A 11 0.349 -0.119 4.241 1.00 1.65 C ATOM 193 CH2 TRP A 11 0.398 -1.110 3.251 1.00 1.33 C ATOM 0 H TRP A 11 6.343 1.119 8.604 1.00 1.67 H new ATOM 0 HA TRP A 11 4.335 -1.018 8.273 1.00 1.46 H new ATOM 0 HB2 TRP A 11 3.422 0.804 7.004 1.00 1.49 H new ATOM 0 HB3 TRP A 11 4.979 1.115 6.262 1.00 1.49 H new ATOM 0 HD1 TRP A 11 5.712 -1.716 5.136 1.00 1.08 H new ATOM 0 HE1 TRP A 11 4.334 -2.790 3.246 1.00 1.06 H new ATOM 0 HE3 TRP A 11 1.493 1.059 5.641 1.00 1.66 H new ATOM 0 HZ2 TRP A 11 1.659 -2.501 2.180 1.00 1.13 H new ATOM 0 HZ3 TRP A 11 -0.583 0.383 4.455 1.00 1.65 H new ATOM 0 HH2 TRP A 11 -0.492 -1.357 2.692 1.00 1.33 H new ATOM 204 N ILE A 12 6.221 -2.418 7.554 1.00 1.71 N ATOM 205 CA ILE A 12 7.298 -3.381 7.393 1.00 1.91 C ATOM 206 C ILE A 12 7.205 -3.910 5.964 1.00 1.71 C ATOM 207 O ILE A 12 6.672 -4.979 5.679 1.00 2.44 O ATOM 208 CB ILE A 12 7.148 -4.468 8.468 1.00 2.62 C ATOM 209 CG1 ILE A 12 7.297 -3.813 9.851 1.00 3.16 C ATOM 210 CG2 ILE A 12 8.192 -5.577 8.305 1.00 2.58 C ATOM 211 CD1 ILE A 12 7.160 -4.805 11.003 1.00 4.60 C ATOM 0 H ILE A 12 5.318 -2.881 7.661 1.00 1.71 H new ATOM 0 HA ILE A 12 8.289 -2.949 7.531 1.00 1.91 H new ATOM 0 HB ILE A 12 6.165 -4.928 8.363 1.00 2.62 H new ATOM 0 HG12 ILE A 12 8.270 -3.326 9.913 1.00 3.16 H new ATOM 0 HG13 ILE A 12 6.543 -3.033 9.960 1.00 3.16 H new ATOM 0 HG21 ILE A 12 8.052 -6.326 9.084 1.00 2.58 H new ATOM 0 HG22 ILE A 12 8.076 -6.045 7.327 1.00 2.58 H new ATOM 0 HG23 ILE A 12 9.192 -5.151 8.387 1.00 2.58 H new ATOM 0 HD11 ILE A 12 7.275 -4.280 11.951 1.00 4.60 H new ATOM 0 HD12 ILE A 12 6.177 -5.273 10.965 1.00 4.60 H new ATOM 0 HD13 ILE A 12 7.930 -5.571 10.917 1.00 4.60 H new ATOM 223 N ASP A 13 7.677 -3.081 5.042 1.00 1.29 N ATOM 224 CA ASP A 13 7.593 -3.336 3.611 1.00 1.61 C ATOM 225 C ASP A 13 8.693 -4.345 3.268 1.00 1.45 C ATOM 226 O ASP A 13 9.757 -3.967 2.776 1.00 2.08 O ATOM 227 CB ASP A 13 7.725 -2.001 2.859 1.00 2.43 C ATOM 228 CG ASP A 13 8.148 -2.146 1.409 1.00 3.20 C ATOM 229 OD1 ASP A 13 7.781 -3.144 0.763 1.00 4.01 O ATOM 230 OD2 ASP A 13 8.806 -1.208 0.915 1.00 3.94 O ATOM 0 H ASP A 13 8.136 -2.199 5.271 1.00 1.29 H new ATOM 0 HA ASP A 13 6.636 -3.763 3.311 1.00 1.61 H new ATOM 0 HB2 ASP A 13 6.769 -1.479 2.897 1.00 2.43 H new ATOM 0 HB3 ASP A 13 8.451 -1.375 3.377 1.00 2.43 H new ATOM 235 N GLU A 14 8.466 -5.614 3.598 1.00 1.29 N ATOM 236 CA GLU A 14 9.403 -6.704 3.364 1.00 1.38 C ATOM 237 C GLU A 14 8.736 -7.877 2.648 1.00 1.23 C ATOM 238 O GLU A 14 9.317 -8.462 1.736 1.00 1.59 O ATOM 239 CB GLU A 14 9.966 -7.207 4.694 1.00 1.72 C ATOM 240 CG GLU A 14 10.913 -6.225 5.388 1.00 2.33 C ATOM 241 CD GLU A 14 11.532 -6.853 6.623 1.00 3.13 C ATOM 242 OE1 GLU A 14 11.853 -8.064 6.576 1.00 4.02 O ATOM 243 OE2 GLU A 14 11.690 -6.116 7.623 1.00 3.84 O ATOM 0 H GLU A 14 7.602 -5.918 4.047 1.00 1.29 H new ATOM 0 HA GLU A 14 10.202 -6.313 2.734 1.00 1.38 H new ATOM 0 HB2 GLU A 14 9.137 -7.430 5.365 1.00 1.72 H new ATOM 0 HB3 GLU A 14 10.496 -8.143 4.520 1.00 1.72 H new ATOM 0 HG2 GLU A 14 11.699 -5.921 4.697 1.00 2.33 H new ATOM 0 HG3 GLU A 14 10.368 -5.323 5.668 1.00 2.33 H new ATOM 250 N CYS A 15 7.562 -8.279 3.122 1.00 1.00 N ATOM 251 CA CYS A 15 6.990 -9.598 2.860 1.00 0.84 C ATOM 252 C CYS A 15 6.407 -9.672 1.450 1.00 1.05 C ATOM 253 O CYS A 15 6.365 -8.663 0.749 1.00 1.20 O ATOM 254 CB CYS A 15 5.907 -9.890 3.895 1.00 0.91 C ATOM 255 SG CYS A 15 6.431 -10.134 5.603 1.00 1.91 S ATOM 0 H CYS A 15 6.971 -7.690 3.708 1.00 1.00 H new ATOM 0 HA CYS A 15 7.780 -10.346 2.934 1.00 0.84 H new ATOM 0 HB2 CYS A 15 5.193 -9.066 3.877 1.00 0.91 H new ATOM 0 HB3 CYS A 15 5.370 -10.784 3.577 1.00 0.91 H new ATOM 260 N ASP A 16 5.951 -10.852 1.022 1.00 1.30 N ATOM 261 CA ASP A 16 5.253 -11.059 -0.249 1.00 1.67 C ATOM 262 C ASP A 16 3.769 -11.292 0.030 1.00 1.72 C ATOM 263 O ASP A 16 3.346 -11.337 1.185 1.00 1.56 O ATOM 264 CB ASP A 16 5.840 -12.251 -1.021 1.00 2.31 C ATOM 265 CG ASP A 16 7.268 -11.991 -1.441 1.00 2.35 C ATOM 266 OD1 ASP A 16 8.162 -12.252 -0.609 1.00 3.09 O ATOM 267 OD2 ASP A 16 7.455 -11.540 -2.589 1.00 2.73 O ATOM 0 H ASP A 16 6.060 -11.710 1.563 1.00 1.30 H new ATOM 0 HA ASP A 16 5.380 -10.171 -0.868 1.00 1.67 H new ATOM 0 HB2 ASP A 16 5.800 -13.144 -0.398 1.00 2.31 H new ATOM 0 HB3 ASP A 16 5.231 -12.450 -1.903 1.00 2.31 H new ATOM 272 N SER A 17 2.973 -11.520 -1.015 1.00 2.17 N ATOM 273 CA SER A 17 1.667 -12.149 -0.873 1.00 2.45 C ATOM 274 C SER A 17 1.849 -13.497 -0.161 1.00 2.34 C ATOM 275 O SER A 17 2.953 -14.044 -0.132 1.00 2.20 O ATOM 276 CB SER A 17 1.057 -12.356 -2.267 1.00 2.93 C ATOM 277 OG SER A 17 2.067 -12.372 -3.266 1.00 2.82 O ATOM 0 H SER A 17 3.216 -11.275 -1.975 1.00 2.17 H new ATOM 0 HA SER A 17 0.998 -11.520 -0.286 1.00 2.45 H new ATOM 0 HB2 SER A 17 0.503 -13.294 -2.290 1.00 2.93 H new ATOM 0 HB3 SER A 17 0.344 -11.559 -2.478 1.00 2.93 H new ATOM 0 HG SER A 17 2.184 -11.469 -3.627 1.00 2.82 H new ATOM 283 N ASN A 18 0.782 -14.075 0.383 1.00 2.54 N ATOM 284 CA ASN A 18 0.758 -15.393 1.018 1.00 2.55 C ATOM 285 C ASN A 18 1.271 -15.289 2.446 1.00 2.33 C ATOM 286 O ASN A 18 0.658 -15.846 3.357 1.00 2.60 O ATOM 287 CB ASN A 18 1.510 -16.478 0.232 1.00 2.64 C ATOM 288 CG ASN A 18 1.016 -17.889 0.547 1.00 3.21 C ATOM 289 OD1 ASN A 18 0.782 -18.670 -0.370 1.00 3.57 O ATOM 290 ND2 ASN A 18 0.841 -18.257 1.811 1.00 3.98 N ATOM 0 H ASN A 18 -0.130 -13.619 0.395 1.00 2.54 H new ATOM 0 HA ASN A 18 -0.283 -15.718 1.026 1.00 2.55 H new ATOM 0 HB2 ASN A 18 1.399 -16.289 -0.836 1.00 2.64 H new ATOM 0 HB3 ASN A 18 2.574 -16.412 0.458 1.00 2.64 H new ATOM 0 HD21 ASN A 18 0.509 -19.197 2.027 1.00 3.98 H new ATOM 0 HD22 ASN A 18 1.039 -17.600 2.566 1.00 3.98 H new ATOM 297 N GLU A 19 2.375 -14.570 2.636 1.00 2.03 N ATOM 298 CA GLU A 19 3.021 -14.300 3.913 1.00 1.80 C ATOM 299 C GLU A 19 2.176 -13.281 4.687 1.00 1.96 C ATOM 300 O GLU A 19 2.607 -12.160 4.941 1.00 2.67 O ATOM 301 CB GLU A 19 4.432 -13.776 3.595 1.00 1.64 C ATOM 302 CG GLU A 19 5.359 -13.494 4.787 1.00 2.14 C ATOM 303 CD GLU A 19 6.053 -14.724 5.320 1.00 2.76 C ATOM 304 OE1 GLU A 19 5.412 -15.790 5.409 1.00 3.44 O ATOM 305 OE2 GLU A 19 7.258 -14.615 5.624 1.00 3.57 O ATOM 0 H GLU A 19 2.869 -14.136 1.856 1.00 2.03 H new ATOM 0 HA GLU A 19 3.105 -15.188 4.540 1.00 1.80 H new ATOM 0 HB2 GLU A 19 4.924 -14.502 2.948 1.00 1.64 H new ATOM 0 HB3 GLU A 19 4.329 -12.855 3.021 1.00 1.64 H new ATOM 0 HG2 GLU A 19 6.111 -12.765 4.486 1.00 2.14 H new ATOM 0 HG3 GLU A 19 4.777 -13.040 5.589 1.00 2.14 H new ATOM 312 N GLY A 20 0.943 -13.642 5.017 1.00 2.10 N ATOM 313 CA GLY A 20 0.023 -12.815 5.780 1.00 2.49 C ATOM 314 C GLY A 20 -0.521 -11.633 4.980 1.00 1.91 C ATOM 315 O GLY A 20 -1.715 -11.581 4.685 1.00 2.95 O ATOM 0 H GLY A 20 0.546 -14.544 4.753 1.00 2.10 H new ATOM 0 HA2 GLY A 20 -0.810 -13.429 6.123 1.00 2.49 H new ATOM 0 HA3 GLY A 20 0.531 -12.442 6.669 1.00 2.49 H new ATOM 319 N GLY A 21 0.339 -10.669 4.669 1.00 1.30 N ATOM 320 CA GLY A 21 0.012 -9.370 4.132 1.00 1.17 C ATOM 321 C GLY A 21 -0.870 -9.442 2.905 1.00 1.14 C ATOM 322 O GLY A 21 -0.669 -10.232 1.984 1.00 1.41 O ATOM 0 H GLY A 21 1.344 -10.790 4.796 1.00 1.30 H new ATOM 0 HA2 GLY A 21 -0.491 -8.782 4.900 1.00 1.17 H new ATOM 0 HA3 GLY A 21 0.933 -8.845 3.880 1.00 1.17 H new ATOM 326 N GLU A 22 -1.853 -8.564 2.939 1.00 1.23 N ATOM 327 CA GLU A 22 -2.678 -8.155 1.826 1.00 1.49 C ATOM 328 C GLU A 22 -1.891 -7.052 1.111 1.00 1.29 C ATOM 329 O GLU A 22 -0.923 -6.535 1.672 1.00 1.07 O ATOM 330 CB GLU A 22 -3.978 -7.671 2.469 1.00 2.06 C ATOM 331 CG GLU A 22 -5.177 -7.388 1.572 1.00 2.46 C ATOM 332 CD GLU A 22 -6.387 -7.031 2.413 1.00 3.61 C ATOM 333 OE1 GLU A 22 -6.360 -7.190 3.653 1.00 4.88 O ATOM 334 OE2 GLU A 22 -7.341 -6.496 1.820 1.00 4.12 O ATOM 0 H GLU A 22 -2.111 -8.088 3.803 1.00 1.23 H new ATOM 0 HA GLU A 22 -2.917 -8.922 1.089 1.00 1.49 H new ATOM 0 HB2 GLU A 22 -4.283 -8.418 3.202 1.00 2.06 H new ATOM 0 HB3 GLU A 22 -3.754 -6.757 3.020 1.00 2.06 H new ATOM 0 HG2 GLU A 22 -4.945 -6.570 0.890 1.00 2.46 H new ATOM 0 HG3 GLU A 22 -5.396 -8.262 0.959 1.00 2.46 H new ATOM 341 N ARG A 23 -2.262 -6.700 -0.118 1.00 1.44 N ATOM 342 CA ARG A 23 -1.555 -5.651 -0.844 1.00 1.32 C ATOM 343 C ARG A 23 -2.193 -4.300 -0.543 1.00 1.29 C ATOM 344 O ARG A 23 -3.394 -4.230 -0.278 1.00 1.61 O ATOM 345 CB ARG A 23 -1.536 -5.914 -2.365 1.00 1.43 C ATOM 346 CG ARG A 23 -0.092 -5.793 -2.863 1.00 1.58 C ATOM 347 CD ARG A 23 0.065 -5.996 -4.371 1.00 2.07 C ATOM 348 NE ARG A 23 1.481 -6.146 -4.755 1.00 2.39 N ATOM 349 CZ ARG A 23 1.861 -6.681 -5.927 1.00 2.77 C ATOM 350 NH1 ARG A 23 0.963 -6.808 -6.899 1.00 2.71 N ATOM 351 NH2 ARG A 23 3.104 -7.113 -6.119 1.00 4.10 N ATOM 0 H ARG A 23 -3.040 -7.121 -0.626 1.00 1.44 H new ATOM 0 HA ARG A 23 -0.519 -5.647 -0.507 1.00 1.32 H new ATOM 0 HB2 ARG A 23 -1.929 -6.907 -2.582 1.00 1.43 H new ATOM 0 HB3 ARG A 23 -2.176 -5.198 -2.881 1.00 1.43 H new ATOM 0 HG2 ARG A 23 0.292 -4.808 -2.597 1.00 1.58 H new ATOM 0 HG3 ARG A 23 0.524 -6.526 -2.342 1.00 1.58 H new ATOM 0 HD2 ARG A 23 -0.492 -6.881 -4.679 1.00 2.07 H new ATOM 0 HD3 ARG A 23 -0.368 -5.147 -4.900 1.00 2.07 H new ATOM 0 HE ARG A 23 2.201 -5.831 -4.104 1.00 2.39 H new ATOM 0 HH11 ARG A 23 0.002 -6.501 -6.749 1.00 2.71 H new ATOM 0 HH12 ARG A 23 1.235 -7.212 -7.795 1.00 2.71 H new ATOM 0 HH21 ARG A 23 3.791 -7.041 -5.368 1.00 4.10 H new ATOM 0 HH22 ARG A 23 3.371 -7.516 -7.017 1.00 4.10 H new ATOM 365 N ALA A 24 -1.425 -3.224 -0.681 1.00 1.02 N ATOM 366 CA ALA A 24 -1.977 -1.891 -0.854 1.00 0.85 C ATOM 367 C ALA A 24 -1.073 -1.125 -1.801 1.00 0.70 C ATOM 368 O ALA A 24 0.063 -1.539 -2.043 1.00 0.89 O ATOM 369 CB ALA A 24 -2.054 -1.152 0.480 1.00 1.12 C ATOM 0 H ALA A 24 -0.405 -3.254 -0.676 1.00 1.02 H new ATOM 0 HA ALA A 24 -2.987 -1.969 -1.256 1.00 0.85 H new ATOM 0 HB1 ALA A 24 -2.471 -0.157 0.321 1.00 1.12 H new ATOM 0 HB2 ALA A 24 -2.692 -1.707 1.167 1.00 1.12 H new ATOM 0 HB3 ALA A 24 -1.054 -1.063 0.905 1.00 1.12 H new ATOM 375 N TYR A 25 -1.572 -0.003 -2.305 1.00 0.59 N ATOM 376 CA TYR A 25 -0.809 0.976 -3.049 1.00 0.56 C ATOM 377 C TYR A 25 -0.811 2.272 -2.242 1.00 0.55 C ATOM 378 O TYR A 25 -1.877 2.737 -1.854 1.00 0.56 O ATOM 379 CB TYR A 25 -1.437 1.164 -4.434 1.00 0.65 C ATOM 380 CG TYR A 25 -1.250 0.008 -5.392 1.00 0.78 C ATOM 381 CD1 TYR A 25 -1.902 -1.220 -5.176 1.00 0.98 C ATOM 382 CD2 TYR A 25 -0.310 0.127 -6.434 1.00 0.92 C ATOM 383 CE1 TYR A 25 -1.535 -2.348 -5.928 1.00 1.26 C ATOM 384 CE2 TYR A 25 0.009 -0.988 -7.221 1.00 1.12 C ATOM 385 CZ TYR A 25 -0.549 -2.235 -6.921 1.00 1.30 C ATOM 386 OH TYR A 25 -0.188 -3.306 -7.675 1.00 1.64 O ATOM 0 H TYR A 25 -2.554 0.254 -2.200 1.00 0.59 H new ATOM 0 HA TYR A 25 0.221 0.652 -3.201 1.00 0.56 H new ATOM 0 HB2 TYR A 25 -2.505 1.342 -4.309 1.00 0.65 H new ATOM 0 HB3 TYR A 25 -1.016 2.061 -4.887 1.00 0.65 H new ATOM 0 HD1 TYR A 25 -2.683 -1.295 -4.434 1.00 0.98 H new ATOM 0 HD2 TYR A 25 0.165 1.078 -6.627 1.00 0.92 H new ATOM 0 HE1 TYR A 25 -2.010 -3.300 -5.743 1.00 1.26 H new ATOM 0 HE2 TYR A 25 0.684 -0.885 -8.057 1.00 1.12 H new ATOM 0 HH TYR A 25 0.508 -3.038 -8.311 1.00 1.64 H new ATOM 396 N PHE A 26 0.361 2.843 -1.971 1.00 0.62 N ATOM 397 CA PHE A 26 0.567 4.095 -1.238 1.00 0.64 C ATOM 398 C PHE A 26 1.609 4.895 -2.025 1.00 0.66 C ATOM 399 O PHE A 26 1.983 4.489 -3.115 1.00 0.73 O ATOM 400 CB PHE A 26 1.059 3.791 0.190 1.00 0.85 C ATOM 401 CG PHE A 26 0.046 3.581 1.315 1.00 1.20 C ATOM 402 CD1 PHE A 26 -1.349 3.582 1.116 1.00 2.44 C ATOM 403 CD2 PHE A 26 0.531 3.427 2.627 1.00 1.58 C ATOM 404 CE1 PHE A 26 -2.208 3.223 2.170 1.00 2.76 C ATOM 405 CE2 PHE A 26 -0.318 3.041 3.672 1.00 1.66 C ATOM 406 CZ PHE A 26 -1.676 2.838 3.412 1.00 1.81 C ATOM 0 H PHE A 26 1.241 2.424 -2.272 1.00 0.62 H new ATOM 0 HA PHE A 26 -0.358 4.665 -1.144 1.00 0.64 H new ATOM 0 HB2 PHE A 26 1.676 2.894 0.137 1.00 0.85 H new ATOM 0 HB3 PHE A 26 1.712 4.610 0.490 1.00 0.85 H new ATOM 0 HD1 PHE A 26 -1.758 3.858 0.155 1.00 2.44 H new ATOM 0 HD2 PHE A 26 1.576 3.610 2.832 1.00 1.58 H new ATOM 0 HE1 PHE A 26 -3.278 3.243 2.025 1.00 2.76 H new ATOM 0 HE2 PHE A 26 0.073 2.902 4.669 1.00 1.66 H new ATOM 0 HZ PHE A 26 -2.312 2.388 4.160 1.00 1.81 H new ATOM 416 N ARG A 27 2.084 6.036 -1.532 1.00 0.80 N ATOM 417 CA ARG A 27 3.029 6.862 -2.266 1.00 0.91 C ATOM 418 C ARG A 27 4.396 6.176 -2.340 1.00 1.30 C ATOM 419 O ARG A 27 4.882 5.683 -1.318 1.00 2.00 O ATOM 420 CB ARG A 27 3.162 8.248 -1.613 1.00 1.71 C ATOM 421 CG ARG A 27 3.349 9.338 -2.676 1.00 1.83 C ATOM 422 CD ARG A 27 3.748 10.675 -2.045 1.00 2.27 C ATOM 423 NE ARG A 27 3.373 11.819 -2.896 1.00 2.73 N ATOM 424 CZ ARG A 27 4.070 12.333 -3.921 1.00 3.35 C ATOM 425 NH1 ARG A 27 5.332 11.949 -4.132 1.00 3.98 N ATOM 426 NH2 ARG A 27 3.503 13.231 -4.726 1.00 4.26 N ATOM 0 H ARG A 27 1.825 6.409 -0.619 1.00 0.80 H new ATOM 0 HA ARG A 27 2.650 6.994 -3.280 1.00 0.91 H new ATOM 0 HB2 ARG A 27 2.273 8.462 -1.020 1.00 1.71 H new ATOM 0 HB3 ARG A 27 4.010 8.252 -0.929 1.00 1.71 H new ATOM 0 HG2 ARG A 27 4.115 9.027 -3.387 1.00 1.83 H new ATOM 0 HG3 ARG A 27 2.424 9.462 -3.238 1.00 1.83 H new ATOM 0 HD2 ARG A 27 3.268 10.774 -1.071 1.00 2.27 H new ATOM 0 HD3 ARG A 27 4.824 10.688 -1.873 1.00 2.27 H new ATOM 0 HE ARG A 27 2.484 12.270 -2.682 1.00 2.73 H new ATOM 0 HH11 ARG A 27 5.767 11.264 -3.514 1.00 3.98 H new ATOM 0 HH12 ARG A 27 5.861 12.340 -4.912 1.00 3.98 H new ATOM 0 HH21 ARG A 27 2.541 13.527 -4.563 1.00 4.26 H new ATOM 0 HH22 ARG A 27 4.031 13.623 -5.506 1.00 4.26 H new ATOM 440 N ASN A 28 5.035 6.212 -3.513 1.00 1.50 N ATOM 441 CA ASN A 28 6.471 5.960 -3.620 1.00 2.15 C ATOM 442 C ASN A 28 7.184 7.255 -3.260 1.00 1.88 C ATOM 443 O ASN A 28 6.644 8.338 -3.504 1.00 1.65 O ATOM 444 CB ASN A 28 6.887 5.387 -4.997 1.00 2.92 C ATOM 445 CG ASN A 28 7.088 6.348 -6.170 1.00 2.98 C ATOM 446 OD1 ASN A 28 6.643 7.585 -6.095 1.00 3.66 O flip ATOM 447 ND2 ASN A 28 7.619 5.990 -7.216 1.00 3.57 N flip ATOM 0 H ASN A 28 4.578 6.414 -4.402 1.00 1.50 H new ATOM 0 HA ASN A 28 6.765 5.175 -2.924 1.00 2.15 H new ATOM 0 HB2 ASN A 28 7.819 4.839 -4.857 1.00 2.92 H new ATOM 0 HB3 ASN A 28 6.131 4.660 -5.293 1.00 2.92 H new ATOM 0 HD21 ASN A 28 7.975 5.038 -7.308 1.00 3.57 H new ATOM 0 HD22 ASN A 28 7.705 6.644 -7.994 1.00 3.57 H new ATOM 454 N GLY A 29 8.390 7.183 -2.712 1.00 2.41 N ATOM 455 CA GLY A 29 9.156 8.381 -2.404 1.00 2.63 C ATOM 456 C GLY A 29 9.904 8.864 -3.641 1.00 2.51 C ATOM 457 O GLY A 29 11.070 9.235 -3.542 1.00 3.25 O ATOM 0 H GLY A 29 8.857 6.309 -2.472 1.00 2.41 H new ATOM 0 HA2 GLY A 29 8.489 9.165 -2.045 1.00 2.63 H new ATOM 0 HA3 GLY A 29 9.863 8.172 -1.602 1.00 2.63 H new ATOM 461 N LYS A 30 9.254 8.849 -4.807 1.00 1.91 N ATOM 462 CA LYS A 30 9.818 9.277 -6.077 1.00 2.07 C ATOM 463 C LYS A 30 8.664 9.686 -6.995 1.00 1.74 C ATOM 464 O LYS A 30 8.501 9.114 -8.073 1.00 2.97 O ATOM 465 CB LYS A 30 10.651 8.158 -6.729 1.00 2.73 C ATOM 466 CG LYS A 30 11.979 7.840 -6.032 1.00 3.70 C ATOM 467 CD LYS A 30 12.708 6.751 -6.825 1.00 4.49 C ATOM 468 CE LYS A 30 13.968 6.276 -6.093 1.00 5.25 C ATOM 469 NZ LYS A 30 14.462 4.990 -6.623 1.00 6.13 N ATOM 0 H LYS A 30 8.290 8.527 -4.889 1.00 1.91 H new ATOM 0 HA LYS A 30 10.489 10.119 -5.910 1.00 2.07 H new ATOM 0 HB2 LYS A 30 10.049 7.250 -6.759 1.00 2.73 H new ATOM 0 HB3 LYS A 30 10.859 8.437 -7.762 1.00 2.73 H new ATOM 0 HG2 LYS A 30 12.596 8.737 -5.969 1.00 3.70 H new ATOM 0 HG3 LYS A 30 11.798 7.505 -5.011 1.00 3.70 H new ATOM 0 HD2 LYS A 30 12.038 5.906 -6.986 1.00 4.49 H new ATOM 0 HD3 LYS A 30 12.979 7.135 -7.808 1.00 4.49 H new ATOM 0 HE2 LYS A 30 14.749 7.031 -6.187 1.00 5.25 H new ATOM 0 HE3 LYS A 30 13.752 6.171 -5.030 1.00 5.25 H new ATOM 0 HZ1 LYS A 30 15.315 4.704 -6.101 1.00 6.13 H new ATOM 0 HZ2 LYS A 30 13.727 4.263 -6.510 1.00 6.13 H new ATOM 0 HZ3 LYS A 30 14.693 5.096 -7.632 1.00 6.13 H new ATOM 483 N GLY A 31 7.803 10.611 -6.562 1.00 1.83 N ATOM 484 CA GLY A 31 6.828 11.246 -7.442 1.00 2.01 C ATOM 485 C GLY A 31 5.929 10.219 -8.118 1.00 1.76 C ATOM 486 O GLY A 31 6.080 9.909 -9.299 1.00 2.03 O ATOM 0 H GLY A 31 7.765 10.937 -5.596 1.00 1.83 H new ATOM 0 HA2 GLY A 31 6.217 11.942 -6.867 1.00 2.01 H new ATOM 0 HA3 GLY A 31 7.348 11.830 -8.201 1.00 2.01 H new ATOM 490 N GLY A 32 5.034 9.626 -7.340 1.00 1.82 N ATOM 491 CA GLY A 32 4.082 8.649 -7.838 1.00 1.68 C ATOM 492 C GLY A 32 3.674 7.706 -6.721 1.00 1.38 C ATOM 493 O GLY A 32 3.970 7.968 -5.553 1.00 1.49 O ATOM 0 H GLY A 32 4.949 9.812 -6.341 1.00 1.82 H new ATOM 0 HA2 GLY A 32 3.203 9.156 -8.237 1.00 1.68 H new ATOM 0 HA3 GLY A 32 4.524 8.084 -8.659 1.00 1.68 H new ATOM 497 N CYS A 33 3.019 6.607 -7.075 1.00 1.14 N ATOM 498 CA CYS A 33 2.602 5.586 -6.125 1.00 0.90 C ATOM 499 C CYS A 33 3.541 4.388 -6.213 1.00 0.99 C ATOM 500 O CYS A 33 4.345 4.270 -7.142 1.00 1.52 O ATOM 501 CB CYS A 33 1.151 5.178 -6.365 1.00 0.93 C ATOM 502 SG CYS A 33 -0.126 6.289 -5.725 1.00 0.89 S ATOM 0 H CYS A 33 2.760 6.399 -8.039 1.00 1.14 H new ATOM 0 HA CYS A 33 2.658 5.995 -5.116 1.00 0.90 H new ATOM 0 HB2 CYS A 33 1.001 5.072 -7.439 1.00 0.93 H new ATOM 0 HB3 CYS A 33 0.997 4.194 -5.923 1.00 0.93 H new ATOM 507 N ASP A 34 3.462 3.547 -5.194 1.00 0.90 N ATOM 508 CA ASP A 34 4.211 2.327 -4.946 1.00 1.15 C ATOM 509 C ASP A 34 3.200 1.231 -4.625 1.00 1.06 C ATOM 510 O ASP A 34 2.003 1.509 -4.547 1.00 1.75 O ATOM 511 CB ASP A 34 5.087 2.539 -3.702 1.00 1.70 C ATOM 512 CG ASP A 34 6.412 1.836 -3.820 1.00 2.17 C ATOM 513 OD1 ASP A 34 6.423 0.598 -3.971 1.00 2.99 O ATOM 514 OD2 ASP A 34 7.441 2.534 -3.775 1.00 2.94 O ATOM 0 H ASP A 34 2.799 3.723 -4.439 1.00 0.90 H new ATOM 0 HA ASP A 34 4.827 2.065 -5.806 1.00 1.15 H new ATOM 0 HB2 ASP A 34 5.254 3.606 -3.554 1.00 1.70 H new ATOM 0 HB3 ASP A 34 4.560 2.174 -2.821 1.00 1.70 H new ATOM 519 N SER A 35 3.677 0.034 -4.304 1.00 1.11 N ATOM 520 CA SER A 35 2.895 -0.942 -3.566 1.00 1.11 C ATOM 521 C SER A 35 3.824 -1.914 -2.872 1.00 1.06 C ATOM 522 O SER A 35 5.044 -1.845 -3.021 1.00 1.64 O ATOM 523 CB SER A 35 1.879 -1.667 -4.453 1.00 1.38 C ATOM 524 OG SER A 35 2.452 -2.131 -5.655 1.00 1.52 O ATOM 0 H SER A 35 4.615 -0.284 -4.549 1.00 1.11 H new ATOM 0 HA SER A 35 2.310 -0.412 -2.814 1.00 1.11 H new ATOM 0 HB2 SER A 35 1.458 -2.510 -3.905 1.00 1.38 H new ATOM 0 HB3 SER A 35 1.054 -0.992 -4.683 1.00 1.38 H new ATOM 0 HG SER A 35 1.823 -1.990 -6.393 1.00 1.52 H new ATOM 530 N PHE A 36 3.237 -2.807 -2.096 1.00 0.92 N ATOM 531 CA PHE A 36 3.910 -3.624 -1.131 1.00 1.04 C ATOM 532 C PHE A 36 2.887 -4.526 -0.485 1.00 0.78 C ATOM 533 O PHE A 36 1.680 -4.317 -0.639 1.00 0.90 O ATOM 534 CB PHE A 36 4.540 -2.756 -0.043 1.00 1.51 C ATOM 535 CG PHE A 36 3.872 -1.466 0.398 1.00 0.92 C ATOM 536 CD1 PHE A 36 2.516 -1.153 0.166 1.00 1.74 C ATOM 537 CD2 PHE A 36 4.699 -0.521 1.021 1.00 1.16 C ATOM 538 CE1 PHE A 36 1.990 0.064 0.621 1.00 2.58 C ATOM 539 CE2 PHE A 36 4.175 0.697 1.458 1.00 1.62 C ATOM 540 CZ PHE A 36 2.796 0.918 1.382 1.00 2.39 C ATOM 0 H PHE A 36 2.233 -2.982 -2.131 1.00 0.92 H new ATOM 0 HA PHE A 36 4.692 -4.199 -1.627 1.00 1.04 H new ATOM 0 HB2 PHE A 36 4.649 -3.381 0.843 1.00 1.51 H new ATOM 0 HB3 PHE A 36 5.545 -2.499 -0.378 1.00 1.51 H new ATOM 0 HD1 PHE A 36 1.883 -1.851 -0.362 1.00 1.74 H new ATOM 0 HD2 PHE A 36 5.748 -0.736 1.164 1.00 1.16 H new ATOM 0 HE1 PHE A 36 0.973 0.340 0.386 1.00 2.58 H new ATOM 0 HE2 PHE A 36 4.829 1.462 1.851 1.00 1.62 H new ATOM 0 HZ PHE A 36 2.353 1.749 1.911 1.00 2.39 H new ATOM 550 N TRP A 37 3.396 -5.485 0.263 1.00 0.81 N ATOM 551 CA TRP A 37 2.648 -6.251 1.219 1.00 0.83 C ATOM 552 C TRP A 37 2.957 -5.643 2.584 1.00 0.81 C ATOM 553 O TRP A 37 3.987 -4.987 2.762 1.00 0.91 O ATOM 554 CB TRP A 37 3.074 -7.705 1.059 1.00 1.10 C ATOM 555 CG TRP A 37 3.034 -8.151 -0.372 1.00 1.43 C ATOM 556 CD1 TRP A 37 4.036 -8.030 -1.272 1.00 2.05 C ATOM 557 CD2 TRP A 37 1.871 -8.557 -1.137 1.00 1.71 C ATOM 558 NE1 TRP A 37 3.586 -8.396 -2.521 1.00 2.70 N ATOM 559 CE2 TRP A 37 2.241 -8.689 -2.508 1.00 2.47 C ATOM 560 CE3 TRP A 37 0.514 -8.742 -0.819 1.00 1.66 C ATOM 561 CZ2 TRP A 37 1.310 -8.997 -3.509 1.00 2.92 C ATOM 562 CZ3 TRP A 37 -0.433 -8.989 -1.824 1.00 2.14 C ATOM 563 CH2 TRP A 37 -0.042 -9.136 -3.163 1.00 2.74 C ATOM 0 H TRP A 37 4.378 -5.756 0.214 1.00 0.81 H new ATOM 0 HA TRP A 37 1.566 -6.227 1.086 1.00 0.83 H new ATOM 0 HB2 TRP A 37 4.084 -7.831 1.449 1.00 1.10 H new ATOM 0 HB3 TRP A 37 2.420 -8.341 1.655 1.00 1.10 H new ATOM 0 HD1 TRP A 37 5.038 -7.697 -1.045 1.00 2.05 H new ATOM 0 HE1 TRP A 37 4.176 -8.444 -3.352 1.00 2.70 H new ATOM 0 HE3 TRP A 37 0.197 -8.693 0.212 1.00 1.66 H new ATOM 0 HZ2 TRP A 37 1.629 -9.126 -4.533 1.00 2.92 H new ATOM 0 HZ3 TRP A 37 -1.478 -9.067 -1.563 1.00 2.14 H new ATOM 0 HH2 TRP A 37 -0.778 -9.355 -3.923 1.00 2.74 H new ATOM 574 N ILE A 38 2.029 -5.767 3.527 1.00 0.98 N ATOM 575 CA ILE A 38 2.133 -5.040 4.789 1.00 1.11 C ATOM 576 C ILE A 38 2.958 -5.831 5.818 1.00 1.48 C ATOM 577 O ILE A 38 3.299 -5.289 6.865 1.00 3.15 O ATOM 578 CB ILE A 38 0.735 -4.635 5.300 1.00 1.27 C ATOM 579 CG1 ILE A 38 -0.214 -4.338 4.124 1.00 1.00 C ATOM 580 CG2 ILE A 38 0.818 -3.400 6.212 1.00 1.56 C ATOM 581 CD1 ILE A 38 -1.476 -3.568 4.482 1.00 1.36 C ATOM 0 H ILE A 38 1.202 -6.359 3.444 1.00 0.98 H new ATOM 0 HA ILE A 38 2.679 -4.112 4.621 1.00 1.11 H new ATOM 0 HB ILE A 38 0.341 -5.474 5.874 1.00 1.27 H new ATOM 0 HG12 ILE A 38 0.335 -3.773 3.370 1.00 1.00 H new ATOM 0 HG13 ILE A 38 -0.503 -5.283 3.665 1.00 1.00 H new ATOM 0 HG21 ILE A 38 -0.181 -3.136 6.558 1.00 1.56 H new ATOM 0 HG22 ILE A 38 1.452 -3.623 7.070 1.00 1.56 H new ATOM 0 HG23 ILE A 38 1.242 -2.564 5.655 1.00 1.56 H new ATOM 0 HD11 ILE A 38 -2.074 -3.412 3.584 1.00 1.36 H new ATOM 0 HD12 ILE A 38 -2.055 -4.137 5.209 1.00 1.36 H new ATOM 0 HD13 ILE A 38 -1.204 -2.603 4.910 1.00 1.36 H new ATOM 593 N CYS A 39 3.266 -7.104 5.524 1.00 0.90 N ATOM 594 CA CYS A 39 3.783 -8.104 6.464 1.00 0.85 C ATOM 595 C CYS A 39 2.715 -8.462 7.500 1.00 0.96 C ATOM 596 O CYS A 39 1.854 -7.637 7.809 1.00 1.09 O ATOM 597 CB CYS A 39 5.120 -7.727 7.134 1.00 0.99 C ATOM 598 SG CYS A 39 6.661 -8.177 6.292 1.00 1.37 S ATOM 0 H CYS A 39 3.156 -7.478 4.582 1.00 0.90 H new ATOM 0 HA CYS A 39 4.016 -8.985 5.866 1.00 0.85 H new ATOM 0 HB2 CYS A 39 5.125 -6.647 7.281 1.00 0.99 H new ATOM 0 HB3 CYS A 39 5.136 -8.184 8.124 1.00 0.99 H new ATOM 603 N PRO A 40 2.729 -9.697 8.030 1.00 1.05 N ATOM 604 CA PRO A 40 1.686 -10.170 8.927 1.00 1.19 C ATOM 605 C PRO A 40 1.599 -9.273 10.157 1.00 1.24 C ATOM 606 O PRO A 40 0.525 -8.839 10.573 1.00 1.47 O ATOM 607 CB PRO A 40 2.046 -11.612 9.283 1.00 1.38 C ATOM 608 CG PRO A 40 3.523 -11.759 8.928 1.00 1.46 C ATOM 609 CD PRO A 40 3.767 -10.702 7.855 1.00 1.13 C ATOM 0 HA PRO A 40 0.701 -10.137 8.462 1.00 1.19 H new ATOM 0 HB2 PRO A 40 1.874 -11.810 10.341 1.00 1.38 H new ATOM 0 HB3 PRO A 40 1.435 -12.320 8.723 1.00 1.38 H new ATOM 0 HG2 PRO A 40 4.158 -11.595 9.798 1.00 1.46 H new ATOM 0 HG3 PRO A 40 3.744 -12.760 8.556 1.00 1.46 H new ATOM 0 HD2 PRO A 40 4.758 -10.261 7.962 1.00 1.13 H new ATOM 0 HD3 PRO A 40 3.719 -11.141 6.858 1.00 1.13 H new ATOM 617 N GLU A 41 2.778 -8.984 10.700 1.00 1.28 N ATOM 618 CA GLU A 41 3.021 -8.112 11.818 1.00 1.40 C ATOM 619 C GLU A 41 2.242 -6.794 11.737 1.00 1.25 C ATOM 620 O GLU A 41 1.836 -6.275 12.776 1.00 1.50 O ATOM 621 CB GLU A 41 4.538 -7.875 11.812 1.00 1.59 C ATOM 622 CG GLU A 41 5.037 -6.881 12.854 1.00 1.86 C ATOM 623 CD GLU A 41 4.910 -7.396 14.262 1.00 2.40 C ATOM 624 OE1 GLU A 41 3.782 -7.504 14.784 1.00 3.45 O ATOM 625 OE2 GLU A 41 5.967 -7.647 14.869 1.00 2.96 O ATOM 0 H GLU A 41 3.642 -9.387 10.336 1.00 1.28 H new ATOM 0 HA GLU A 41 2.675 -8.566 12.746 1.00 1.40 H new ATOM 0 HB2 GLU A 41 5.041 -8.829 11.971 1.00 1.59 H new ATOM 0 HB3 GLU A 41 4.832 -7.521 10.824 1.00 1.59 H new ATOM 0 HG2 GLU A 41 6.082 -6.644 12.652 1.00 1.86 H new ATOM 0 HG3 GLU A 41 4.475 -5.951 12.760 1.00 1.86 H new ATOM 632 N ASP A 42 2.098 -6.202 10.548 1.00 1.09 N ATOM 633 CA ASP A 42 1.818 -4.772 10.442 1.00 1.19 C ATOM 634 C ASP A 42 0.561 -4.436 9.648 1.00 1.35 C ATOM 635 O ASP A 42 0.357 -3.273 9.322 1.00 2.23 O ATOM 636 CB ASP A 42 3.073 -4.052 9.902 1.00 1.65 C ATOM 637 CG ASP A 42 3.673 -3.061 10.890 1.00 2.15 C ATOM 638 OD1 ASP A 42 3.512 -3.234 12.119 1.00 2.63 O ATOM 639 OD2 ASP A 42 4.293 -2.069 10.460 1.00 2.97 O ATOM 0 H ASP A 42 2.170 -6.688 9.654 1.00 1.09 H new ATOM 0 HA ASP A 42 1.593 -4.405 11.443 1.00 1.19 H new ATOM 0 HB2 ASP A 42 3.826 -4.796 9.642 1.00 1.65 H new ATOM 0 HB3 ASP A 42 2.814 -3.526 8.983 1.00 1.65 H new ATOM 644 N HIS A 43 -0.311 -5.415 9.392 1.00 1.65 N ATOM 645 CA HIS A 43 -1.476 -5.314 8.521 1.00 2.02 C ATOM 646 C HIS A 43 -2.231 -3.981 8.506 1.00 2.29 C ATOM 647 O HIS A 43 -2.614 -3.520 7.437 1.00 3.89 O ATOM 648 CB HIS A 43 -2.437 -6.454 8.844 1.00 2.27 C ATOM 649 CG HIS A 43 -1.938 -7.827 8.483 1.00 2.15 C ATOM 650 ND1 HIS A 43 -2.396 -9.002 9.029 1.00 2.32 N ATOM 651 CD2 HIS A 43 -1.193 -8.145 7.383 1.00 2.26 C ATOM 652 CE1 HIS A 43 -1.972 -10.006 8.244 1.00 2.48 C ATOM 653 NE2 HIS A 43 -1.272 -9.532 7.202 1.00 2.43 N ATOM 0 H HIS A 43 -0.216 -6.341 9.808 1.00 1.65 H new ATOM 0 HA HIS A 43 -1.068 -5.382 7.513 1.00 2.02 H new ATOM 0 HB2 HIS A 43 -2.657 -6.433 9.911 1.00 2.27 H new ATOM 0 HB3 HIS A 43 -3.377 -6.276 8.321 1.00 2.27 H new ATOM 0 HD1 HIS A 43 -2.956 -9.095 9.876 1.00 2.32 H new ATOM 0 HD2 HIS A 43 -0.642 -7.452 6.764 1.00 2.26 H new ATOM 0 HE1 HIS A 43 -2.168 -11.052 8.427 1.00 2.48 H new ATOM 661 N THR A 44 -2.536 -3.393 9.661 1.00 1.07 N ATOM 662 CA THR A 44 -3.312 -2.160 9.771 1.00 1.30 C ATOM 663 C THR A 44 -4.596 -2.262 8.916 1.00 1.64 C ATOM 664 O THR A 44 -4.999 -1.321 8.226 1.00 1.95 O ATOM 665 CB THR A 44 -2.399 -0.923 9.545 1.00 1.18 C ATOM 666 OG1 THR A 44 -3.110 0.295 9.666 1.00 1.62 O ATOM 667 CG2 THR A 44 -1.665 -0.879 8.202 1.00 1.02 C ATOM 0 H THR A 44 -2.245 -3.768 10.564 1.00 1.07 H new ATOM 0 HA THR A 44 -3.689 -2.011 10.783 1.00 1.30 H new ATOM 0 HB THR A 44 -1.655 -1.037 10.333 1.00 1.18 H new ATOM 0 HG1 THR A 44 -3.394 0.598 8.778 1.00 1.62 H new ATOM 0 HG21 THR A 44 -1.057 0.024 8.149 1.00 1.02 H new ATOM 0 HG22 THR A 44 -1.023 -1.755 8.110 1.00 1.02 H new ATOM 0 HG23 THR A 44 -2.392 -0.875 7.390 1.00 1.02 H new ATOM 675 N GLY A 45 -5.235 -3.437 8.952 1.00 1.75 N ATOM 676 CA GLY A 45 -6.435 -3.789 8.196 1.00 2.13 C ATOM 677 C GLY A 45 -6.291 -3.754 6.665 1.00 2.27 C ATOM 678 O GLY A 45 -7.259 -4.043 5.959 1.00 2.90 O ATOM 0 H GLY A 45 -4.910 -4.204 9.540 1.00 1.75 H new ATOM 0 HA2 GLY A 45 -6.747 -4.791 8.491 1.00 2.13 H new ATOM 0 HA3 GLY A 45 -7.236 -3.108 8.483 1.00 2.13 H new ATOM 682 N ALA A 46 -5.117 -3.387 6.141 1.00 1.90 N ATOM 683 CA ALA A 46 -4.884 -3.061 4.732 1.00 1.94 C ATOM 684 C ALA A 46 -6.046 -2.291 4.098 1.00 1.42 C ATOM 685 O ALA A 46 -6.468 -2.596 2.981 1.00 1.93 O ATOM 686 CB ALA A 46 -4.591 -4.315 3.919 1.00 2.65 C ATOM 0 H ALA A 46 -4.273 -3.306 6.708 1.00 1.90 H new ATOM 0 HA ALA A 46 -4.012 -2.408 4.715 1.00 1.94 H new ATOM 0 HB1 ALA A 46 -4.422 -4.042 2.877 1.00 2.65 H new ATOM 0 HB2 ALA A 46 -3.701 -4.805 4.314 1.00 2.65 H new ATOM 0 HB3 ALA A 46 -5.439 -4.996 3.983 1.00 2.65 H new ATOM 692 N ASP A 47 -6.582 -1.304 4.812 1.00 1.09 N ATOM 693 CA ASP A 47 -7.865 -0.702 4.467 1.00 1.30 C ATOM 694 C ASP A 47 -7.708 0.378 3.401 1.00 1.56 C ATOM 695 O ASP A 47 -8.084 1.533 3.616 1.00 2.94 O ATOM 696 CB ASP A 47 -8.530 -0.185 5.746 1.00 1.89 C ATOM 697 CG ASP A 47 -9.941 0.283 5.488 1.00 2.55 C ATOM 698 OD1 ASP A 47 -10.628 -0.319 4.638 1.00 2.90 O ATOM 699 OD2 ASP A 47 -10.361 1.233 6.181 1.00 3.42 O ATOM 0 H ASP A 47 -6.142 -0.902 5.640 1.00 1.09 H new ATOM 0 HA ASP A 47 -8.517 -1.455 4.024 1.00 1.30 H new ATOM 0 HB2 ASP A 47 -8.540 -0.975 6.497 1.00 1.89 H new ATOM 0 HB3 ASP A 47 -7.943 0.637 6.156 1.00 1.89 H new ATOM 704 N TYR A 48 -7.114 0.019 2.264 1.00 1.05 N ATOM 705 CA TYR A 48 -6.451 0.972 1.389 1.00 1.02 C ATOM 706 C TYR A 48 -6.718 0.755 -0.092 1.00 0.85 C ATOM 707 O TYR A 48 -7.420 -0.169 -0.498 1.00 1.15 O ATOM 708 CB TYR A 48 -4.944 0.859 1.652 1.00 1.16 C ATOM 709 CG TYR A 48 -4.554 1.029 3.104 1.00 2.47 C ATOM 710 CD1 TYR A 48 -5.123 2.057 3.875 1.00 3.89 C ATOM 711 CD2 TYR A 48 -3.709 0.092 3.716 1.00 2.96 C ATOM 712 CE1 TYR A 48 -5.027 2.018 5.273 1.00 5.17 C ATOM 713 CE2 TYR A 48 -3.524 0.124 5.104 1.00 4.41 C ATOM 714 CZ TYR A 48 -4.221 1.056 5.890 1.00 5.32 C ATOM 715 OH TYR A 48 -4.120 1.070 7.245 1.00 6.76 O ATOM 0 H TYR A 48 -7.081 -0.943 1.927 1.00 1.05 H new ATOM 0 HA TYR A 48 -6.849 1.961 1.617 1.00 1.02 H new ATOM 0 HB2 TYR A 48 -4.598 -0.115 1.306 1.00 1.16 H new ATOM 0 HB3 TYR A 48 -4.425 1.611 1.058 1.00 1.16 H new ATOM 0 HD1 TYR A 48 -5.634 2.876 3.391 1.00 3.89 H new ATOM 0 HD2 TYR A 48 -3.202 -0.652 3.119 1.00 2.96 H new ATOM 0 HE1 TYR A 48 -5.575 2.730 5.873 1.00 5.17 H new ATOM 0 HE2 TYR A 48 -2.842 -0.571 5.572 1.00 4.41 H new ATOM 0 HH TYR A 48 -4.950 1.420 7.631 1.00 6.76 H new ATOM 725 N TYR A 49 -6.136 1.647 -0.892 1.00 0.79 N ATOM 726 CA TYR A 49 -6.096 1.589 -2.341 1.00 0.77 C ATOM 727 C TYR A 49 -5.580 0.223 -2.797 1.00 0.80 C ATOM 728 O TYR A 49 -4.427 -0.127 -2.543 1.00 0.87 O ATOM 729 CB TYR A 49 -5.209 2.729 -2.843 1.00 0.80 C ATOM 730 CG TYR A 49 -5.617 4.116 -2.374 1.00 0.75 C ATOM 731 CD1 TYR A 49 -6.971 4.504 -2.404 1.00 0.83 C ATOM 732 CD2 TYR A 49 -4.670 4.949 -1.749 1.00 1.02 C ATOM 733 CE1 TYR A 49 -7.393 5.623 -1.669 1.00 0.96 C ATOM 734 CE2 TYR A 49 -5.094 6.096 -1.056 1.00 1.20 C ATOM 735 CZ TYR A 49 -6.460 6.404 -0.971 1.00 1.10 C ATOM 736 OH TYR A 49 -6.883 7.170 0.074 1.00 1.63 O ATOM 0 H TYR A 49 -5.657 2.468 -0.522 1.00 0.79 H new ATOM 0 HA TYR A 49 -7.095 1.710 -2.759 1.00 0.77 H new ATOM 0 HB2 TYR A 49 -4.185 2.540 -2.522 1.00 0.80 H new ATOM 0 HB3 TYR A 49 -5.209 2.716 -3.933 1.00 0.80 H new ATOM 0 HD1 TYR A 49 -7.682 3.942 -2.991 1.00 0.83 H new ATOM 0 HD2 TYR A 49 -3.619 4.707 -1.802 1.00 1.02 H new ATOM 0 HE1 TYR A 49 -8.441 5.884 -1.641 1.00 0.96 H new ATOM 0 HE2 TYR A 49 -4.366 6.742 -0.588 1.00 1.20 H new ATOM 0 HH TYR A 49 -6.120 7.652 0.456 1.00 1.63 H new ATOM 746 N SER A 50 -6.453 -0.556 -3.429 1.00 0.87 N ATOM 747 CA SER A 50 -6.241 -1.965 -3.701 1.00 0.91 C ATOM 748 C SER A 50 -5.419 -2.213 -4.964 1.00 1.15 C ATOM 749 O SER A 50 -4.760 -3.248 -5.068 1.00 1.51 O ATOM 750 CB SER A 50 -7.615 -2.638 -3.793 1.00 1.00 C ATOM 751 OG SER A 50 -8.581 -1.742 -4.336 1.00 1.14 O ATOM 0 H SER A 50 -7.349 -0.211 -3.773 1.00 0.87 H new ATOM 0 HA SER A 50 -5.655 -2.395 -2.888 1.00 0.91 H new ATOM 0 HB2 SER A 50 -7.548 -3.529 -4.417 1.00 1.00 H new ATOM 0 HB3 SER A 50 -7.932 -2.965 -2.803 1.00 1.00 H new ATOM 0 HG SER A 50 -8.192 -1.263 -5.097 1.00 1.14 H new ATOM 757 N SER A 51 -5.507 -1.332 -5.958 1.00 1.19 N ATOM 758 CA SER A 51 -4.819 -1.490 -7.226 1.00 1.47 C ATOM 759 C SER A 51 -4.109 -0.190 -7.602 1.00 1.15 C ATOM 760 O SER A 51 -4.313 0.850 -6.977 1.00 1.06 O ATOM 761 CB SER A 51 -5.832 -1.944 -8.281 1.00 1.98 C ATOM 762 OG SER A 51 -6.784 -0.927 -8.556 1.00 2.09 O ATOM 0 H SER A 51 -6.066 -0.481 -5.900 1.00 1.19 H new ATOM 0 HA SER A 51 -4.045 -2.255 -7.155 1.00 1.47 H new ATOM 0 HB2 SER A 51 -5.309 -2.212 -9.199 1.00 1.98 H new ATOM 0 HB3 SER A 51 -6.345 -2.840 -7.933 1.00 1.98 H new ATOM 0 HG SER A 51 -7.239 -0.672 -7.726 1.00 2.09 H new ATOM 768 N TYR A 52 -3.279 -0.227 -8.642 1.00 1.07 N ATOM 769 CA TYR A 52 -2.490 0.928 -9.025 1.00 0.94 C ATOM 770 C TYR A 52 -3.362 2.144 -9.306 1.00 0.81 C ATOM 771 O TYR A 52 -3.116 3.214 -8.754 1.00 0.72 O ATOM 772 CB TYR A 52 -1.580 0.598 -10.214 1.00 1.06 C ATOM 773 CG TYR A 52 -0.596 1.704 -10.546 1.00 1.07 C ATOM 774 CD1 TYR A 52 0.630 1.772 -9.861 1.00 1.13 C ATOM 775 CD2 TYR A 52 -0.947 2.736 -11.437 1.00 1.15 C ATOM 776 CE1 TYR A 52 1.447 2.906 -9.989 1.00 1.25 C ATOM 777 CE2 TYR A 52 -0.067 3.810 -11.655 1.00 1.29 C ATOM 778 CZ TYR A 52 1.131 3.895 -10.932 1.00 1.32 C ATOM 779 OH TYR A 52 2.052 4.861 -11.206 1.00 1.58 O ATOM 0 H TYR A 52 -3.139 -1.048 -9.231 1.00 1.07 H new ATOM 0 HA TYR A 52 -1.854 1.187 -8.179 1.00 0.94 H new ATOM 0 HB2 TYR A 52 -1.028 -0.316 -9.996 1.00 1.06 H new ATOM 0 HB3 TYR A 52 -2.197 0.396 -11.089 1.00 1.06 H new ATOM 0 HD1 TYR A 52 0.944 0.950 -9.235 1.00 1.13 H new ATOM 0 HD2 TYR A 52 -1.895 2.702 -11.954 1.00 1.15 H new ATOM 0 HE1 TYR A 52 2.319 3.017 -9.361 1.00 1.25 H new ATOM 0 HE2 TYR A 52 -0.314 4.571 -12.381 1.00 1.29 H new ATOM 0 HH TYR A 52 1.610 5.735 -11.234 1.00 1.58 H new ATOM 789 N ARG A 53 -4.365 2.016 -10.169 1.00 0.88 N ATOM 790 CA ARG A 53 -5.232 3.145 -10.468 1.00 0.94 C ATOM 791 C ARG A 53 -5.759 3.763 -9.182 1.00 0.93 C ATOM 792 O ARG A 53 -5.860 4.983 -9.116 1.00 0.98 O ATOM 793 CB ARG A 53 -6.393 2.776 -11.390 1.00 1.26 C ATOM 794 CG ARG A 53 -7.082 4.079 -11.823 1.00 1.58 C ATOM 795 CD ARG A 53 -8.327 3.804 -12.645 1.00 2.55 C ATOM 796 NE ARG A 53 -8.011 3.525 -14.052 1.00 3.02 N ATOM 797 CZ ARG A 53 -8.274 2.396 -14.724 1.00 3.94 C ATOM 798 NH1 ARG A 53 -8.746 1.323 -14.088 1.00 4.67 N ATOM 799 NH2 ARG A 53 -8.080 2.359 -16.040 1.00 4.89 N ATOM 0 H ARG A 53 -4.594 1.155 -10.666 1.00 0.88 H new ATOM 0 HA ARG A 53 -4.623 3.874 -11.002 1.00 0.94 H new ATOM 0 HB2 ARG A 53 -6.031 2.228 -12.260 1.00 1.26 H new ATOM 0 HB3 ARG A 53 -7.098 2.124 -10.874 1.00 1.26 H new ATOM 0 HG2 ARG A 53 -7.349 4.661 -10.941 1.00 1.58 H new ATOM 0 HG3 ARG A 53 -6.386 4.683 -12.405 1.00 1.58 H new ATOM 0 HD2 ARG A 53 -8.862 2.955 -12.219 1.00 2.55 H new ATOM 0 HD3 ARG A 53 -8.996 4.663 -12.588 1.00 2.55 H new ATOM 0 HE ARG A 53 -7.543 4.268 -14.571 1.00 3.02 H new ATOM 0 HH11 ARG A 53 -8.910 1.358 -13.082 1.00 4.67 H new ATOM 0 HH12 ARG A 53 -8.943 0.468 -14.608 1.00 4.67 H new ATOM 0 HH21 ARG A 53 -7.734 3.185 -16.528 1.00 4.89 H new ATOM 0 HH22 ARG A 53 -8.277 1.504 -16.561 1.00 4.89 H new ATOM 813 N ASP A 54 -6.103 2.949 -8.183 1.00 1.05 N ATOM 814 CA ASP A 54 -6.696 3.451 -6.958 1.00 1.22 C ATOM 815 C ASP A 54 -5.783 4.482 -6.327 1.00 0.91 C ATOM 816 O ASP A 54 -6.150 5.647 -6.209 1.00 0.94 O ATOM 817 CB ASP A 54 -6.997 2.324 -5.960 1.00 1.60 C ATOM 818 CG ASP A 54 -8.012 1.323 -6.448 1.00 2.48 C ATOM 819 OD1 ASP A 54 -9.003 1.746 -7.074 1.00 2.28 O ATOM 820 OD2 ASP A 54 -7.802 0.110 -6.231 1.00 3.99 O ATOM 0 H ASP A 54 -5.978 1.937 -8.205 1.00 1.05 H new ATOM 0 HA ASP A 54 -7.647 3.917 -7.217 1.00 1.22 H new ATOM 0 HB2 ASP A 54 -6.069 1.801 -5.729 1.00 1.60 H new ATOM 0 HB3 ASP A 54 -7.355 2.764 -5.029 1.00 1.60 H new ATOM 825 N CYS A 55 -4.579 4.067 -5.948 1.00 0.69 N ATOM 826 CA CYS A 55 -3.662 4.998 -5.297 1.00 0.45 C ATOM 827 C CYS A 55 -3.352 6.145 -6.237 1.00 0.45 C ATOM 828 O CYS A 55 -3.372 7.309 -5.844 1.00 0.53 O ATOM 829 CB CYS A 55 -2.390 4.291 -4.856 1.00 0.46 C ATOM 830 SG CYS A 55 -1.086 5.326 -4.137 1.00 0.60 S ATOM 0 H CYS A 55 -4.221 3.120 -6.075 1.00 0.69 H new ATOM 0 HA CYS A 55 -4.138 5.397 -4.401 1.00 0.45 H new ATOM 0 HB2 CYS A 55 -2.661 3.529 -4.125 1.00 0.46 H new ATOM 0 HB3 CYS A 55 -1.974 3.771 -5.719 1.00 0.46 H new ATOM 835 N PHE A 56 -3.111 5.819 -7.505 1.00 0.53 N ATOM 836 CA PHE A 56 -2.678 6.800 -8.477 1.00 0.64 C ATOM 837 C PHE A 56 -3.728 7.909 -8.566 1.00 0.81 C ATOM 838 O PHE A 56 -3.383 9.085 -8.529 1.00 0.93 O ATOM 839 CB PHE A 56 -2.446 6.097 -9.827 1.00 0.73 C ATOM 840 CG PHE A 56 -1.591 6.843 -10.831 1.00 0.87 C ATOM 841 CD1 PHE A 56 -0.333 7.328 -10.426 1.00 0.88 C ATOM 842 CD2 PHE A 56 -1.887 6.772 -12.206 1.00 1.81 C ATOM 843 CE1 PHE A 56 0.552 7.884 -11.362 1.00 0.91 C ATOM 844 CE2 PHE A 56 -0.984 7.304 -13.145 1.00 2.11 C ATOM 845 CZ PHE A 56 0.211 7.903 -12.721 1.00 1.39 C ATOM 0 H PHE A 56 -3.211 4.875 -7.878 1.00 0.53 H new ATOM 0 HA PHE A 56 -1.736 7.262 -8.180 1.00 0.64 H new ATOM 0 HB2 PHE A 56 -1.983 5.129 -9.634 1.00 0.73 H new ATOM 0 HB3 PHE A 56 -3.417 5.901 -10.282 1.00 0.73 H new ATOM 0 HD1 PHE A 56 -0.047 7.272 -9.386 1.00 0.88 H new ATOM 0 HD2 PHE A 56 -2.805 6.310 -12.539 1.00 1.81 H new ATOM 0 HE1 PHE A 56 1.495 8.297 -11.035 1.00 0.91 H new ATOM 0 HE2 PHE A 56 -1.213 7.251 -14.199 1.00 2.11 H new ATOM 0 HZ PHE A 56 0.865 8.377 -13.438 1.00 1.39 H new ATOM 855 N ASN A 57 -5.017 7.561 -8.645 1.00 0.94 N ATOM 856 CA ASN A 57 -6.054 8.573 -8.810 1.00 1.17 C ATOM 857 C ASN A 57 -6.444 9.207 -7.487 1.00 1.24 C ATOM 858 O ASN A 57 -6.812 10.379 -7.456 1.00 1.42 O ATOM 859 CB ASN A 57 -7.296 8.031 -9.541 1.00 1.34 C ATOM 860 CG ASN A 57 -8.355 7.441 -8.609 1.00 3.09 C ATOM 861 OD1 ASN A 57 -9.186 8.161 -8.067 1.00 4.53 O ATOM 862 ND2 ASN A 57 -8.338 6.129 -8.427 1.00 3.58 N ATOM 0 H ASN A 57 -5.359 6.601 -8.598 1.00 0.94 H new ATOM 0 HA ASN A 57 -5.619 9.349 -9.440 1.00 1.17 H new ATOM 0 HB2 ASN A 57 -7.745 8.837 -10.121 1.00 1.34 H new ATOM 0 HB3 ASN A 57 -6.983 7.265 -10.250 1.00 1.34 H new ATOM 0 HD21 ASN A 57 -9.030 5.689 -7.821 1.00 3.58 H new ATOM 0 HD22 ASN A 57 -7.633 5.559 -8.893 1.00 3.58 H new ATOM 869 N ALA A 58 -6.388 8.443 -6.401 1.00 1.17 N ATOM 870 CA ALA A 58 -6.739 8.953 -5.093 1.00 1.28 C ATOM 871 C ALA A 58 -5.664 9.907 -4.580 1.00 1.24 C ATOM 872 O ALA A 58 -5.940 10.674 -3.660 1.00 1.49 O ATOM 873 CB ALA A 58 -6.935 7.793 -4.116 1.00 1.28 C ATOM 0 H ALA A 58 -6.101 7.464 -6.408 1.00 1.17 H new ATOM 0 HA ALA A 58 -7.674 9.508 -5.174 1.00 1.28 H new ATOM 0 HB1 ALA A 58 -7.199 8.185 -3.134 1.00 1.28 H new ATOM 0 HB2 ALA A 58 -7.735 7.146 -4.475 1.00 1.28 H new ATOM 0 HB3 ALA A 58 -6.011 7.220 -4.041 1.00 1.28 H new ATOM 879 N CYS A 59 -4.434 9.824 -5.105 1.00 1.06 N ATOM 880 CA CYS A 59 -3.279 10.465 -4.486 1.00 1.07 C ATOM 881 C CYS A 59 -2.407 11.289 -5.429 1.00 1.11 C ATOM 882 O CYS A 59 -1.893 12.320 -4.990 1.00 1.42 O ATOM 883 CB CYS A 59 -2.430 9.410 -3.789 1.00 1.07 C ATOM 884 SG CYS A 59 -1.131 10.105 -2.761 1.00 1.57 S ATOM 0 H CYS A 59 -4.219 9.315 -5.962 1.00 1.06 H new ATOM 0 HA CYS A 59 -3.688 11.184 -3.776 1.00 1.07 H new ATOM 0 HB2 CYS A 59 -3.075 8.784 -3.173 1.00 1.07 H new ATOM 0 HB3 CYS A 59 -1.980 8.761 -4.541 1.00 1.07 H new ATOM 889 N ILE A 60 -2.189 10.851 -6.672 1.00 0.99 N ATOM 890 CA ILE A 60 -1.110 11.381 -7.508 1.00 1.00 C ATOM 891 C ILE A 60 -1.744 12.356 -8.491 1.00 1.11 C ATOM 892 O ILE A 60 -2.456 13.258 -8.010 1.00 1.72 O ATOM 893 CB ILE A 60 -0.323 10.218 -8.162 1.00 0.97 C ATOM 894 CG1 ILE A 60 0.134 9.210 -7.095 1.00 0.95 C ATOM 895 CG2 ILE A 60 0.907 10.617 -8.996 1.00 1.16 C ATOM 896 CD1 ILE A 60 1.080 9.771 -6.027 1.00 1.12 C ATOM 0 H ILE A 60 -2.749 10.127 -7.123 1.00 0.99 H new ATOM 0 HA ILE A 60 -0.363 11.928 -6.933 1.00 1.00 H new ATOM 0 HB ILE A 60 -1.039 9.787 -8.861 1.00 0.97 H new ATOM 0 HG12 ILE A 60 -0.748 8.806 -6.599 1.00 0.95 H new ATOM 0 HG13 ILE A 60 0.629 8.377 -7.594 1.00 0.95 H new ATOM 0 HG21 ILE A 60 1.377 9.722 -9.403 1.00 1.16 H new ATOM 0 HG22 ILE A 60 0.597 11.268 -9.813 1.00 1.16 H new ATOM 0 HG23 ILE A 60 1.620 11.145 -8.363 1.00 1.16 H new ATOM 0 HD11 ILE A 60 1.343 8.982 -5.323 1.00 1.12 H new ATOM 0 HD12 ILE A 60 1.985 10.148 -6.504 1.00 1.12 H new ATOM 0 HD13 ILE A 60 0.586 10.583 -5.494 1.00 1.12 H new