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 25 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 35 SER OG : rot 95:sc= 1.7 USER MOD Single : A 7 LYS NZ :NH3+ 176:sc= 2.59 (180deg=2.47) USER MOD Single : A 17 SER OG : rot 180:sc= 0.119 USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 ASN : amide:sc= -2.24 K(o=-2.2,f=-3.5!) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 HIS : no HD1:sc= -0.435 X(o=-0.43,f=-0.17) USER MOD Single : A 44 THR OG1 : rot -44:sc= 0.748 USER MOD Single : A 48 TYR OH : rot -145:sc= 1.25 USER MOD Single : A 49 TYR OH : rot 60:sc= -0.222 USER MOD Single : A 50 SER OG : rot 60:sc= 1.36 USER MOD Single : A 51 SER OG : rot 180:sc= 0.521 USER MOD Single : A 52 TYR OH : rot 3:sc= 1.29 USER MOD Single : A 57 ASN : amide:sc= -0.158 K(o=-0.16,f=-1.6!) USER MOD ----------------------------------------------------------------- ATOM 36 N ARG A 3 -4.743 10.322 3.044 1.00 3.99 N ATOM 37 CA ARG A 3 -4.954 9.569 1.829 1.00 3.99 C ATOM 38 C ARG A 3 -4.387 8.172 2.083 1.00 3.29 C ATOM 39 O ARG A 3 -3.295 8.095 2.634 1.00 3.26 O ATOM 40 CB ARG A 3 -4.283 10.313 0.664 1.00 5.22 C ATOM 41 CG ARG A 3 -5.120 10.523 -0.594 1.00 6.11 C ATOM 42 CD ARG A 3 -6.262 11.524 -0.368 1.00 7.10 C ATOM 43 NE ARG A 3 -6.461 12.333 -1.581 1.00 8.38 N ATOM 44 CZ ARG A 3 -5.977 13.562 -1.830 1.00 9.19 C ATOM 45 NH1 ARG A 3 -5.321 14.254 -0.893 1.00 8.96 N ATOM 46 NH2 ARG A 3 -6.130 14.072 -3.047 1.00 10.60 N ATOM 0 HA ARG A 3 -6.004 9.468 1.555 1.00 3.99 H new ATOM 0 HB2 ARG A 3 -3.962 11.290 1.025 1.00 5.22 H new ATOM 0 HB3 ARG A 3 -3.383 9.765 0.385 1.00 5.22 H new ATOM 0 HG2 ARG A 3 -4.479 10.881 -1.400 1.00 6.11 H new ATOM 0 HG3 ARG A 3 -5.534 9.568 -0.917 1.00 6.11 H new ATOM 0 HD2 ARG A 3 -7.180 10.992 -0.119 1.00 7.10 H new ATOM 0 HD3 ARG A 3 -6.029 12.171 0.478 1.00 7.10 H new ATOM 0 HE ARG A 3 -7.031 11.914 -2.316 1.00 8.38 H new ATOM 0 HH11 ARG A 3 -5.179 13.851 0.033 1.00 8.96 H new ATOM 0 HH12 ARG A 3 -4.962 15.185 -1.104 1.00 8.96 H new ATOM 0 HH21 ARG A 3 -6.607 13.533 -3.770 1.00 10.60 H new ATOM 0 HH22 ARG A 3 -5.771 15.003 -3.259 1.00 10.60 H new ATOM 60 N LEU A 4 -5.077 7.085 1.729 1.00 2.89 N ATOM 61 CA LEU A 4 -4.522 5.745 1.966 1.00 2.23 C ATOM 62 C LEU A 4 -3.119 5.635 1.345 1.00 1.76 C ATOM 63 O LEU A 4 -2.224 5.002 1.881 1.00 1.78 O ATOM 64 CB LEU A 4 -5.438 4.645 1.408 1.00 2.47 C ATOM 65 CG LEU A 4 -6.818 4.491 2.066 1.00 3.03 C ATOM 66 CD1 LEU A 4 -7.544 3.257 1.534 1.00 3.16 C ATOM 67 CD2 LEU A 4 -6.686 4.205 3.553 1.00 2.89 C ATOM 0 H LEU A 4 -5.997 7.100 1.289 1.00 2.89 H new ATOM 0 HA LEU A 4 -4.450 5.601 3.044 1.00 2.23 H new ATOM 0 HB2 LEU A 4 -5.588 4.835 0.345 1.00 2.47 H new ATOM 0 HB3 LEU A 4 -4.914 3.693 1.491 1.00 2.47 H new ATOM 0 HG LEU A 4 -7.347 5.421 1.857 1.00 3.03 H new ATOM 0 HD11 LEU A 4 -8.518 3.172 2.016 1.00 3.16 H new ATOM 0 HD12 LEU A 4 -7.680 3.351 0.457 1.00 3.16 H new ATOM 0 HD13 LEU A 4 -6.953 2.366 1.749 1.00 3.16 H new ATOM 0 HD21 LEU A 4 -7.678 4.101 3.993 1.00 2.89 H new ATOM 0 HD22 LEU A 4 -6.126 3.281 3.698 1.00 2.89 H new ATOM 0 HD23 LEU A 4 -6.159 5.028 4.036 1.00 2.89 H new ATOM 79 N CYS A 5 -2.935 6.303 0.208 1.00 1.96 N ATOM 80 CA CYS A 5 -1.670 6.537 -0.479 1.00 1.64 C ATOM 81 C CYS A 5 -0.559 6.984 0.461 1.00 1.10 C ATOM 82 O CYS A 5 0.573 6.520 0.338 1.00 0.88 O ATOM 83 CB CYS A 5 -1.906 7.625 -1.508 1.00 1.95 C ATOM 84 SG CYS A 5 -0.443 8.279 -2.310 1.00 1.76 S ATOM 0 H CYS A 5 -3.720 6.723 -0.290 1.00 1.96 H new ATOM 0 HA CYS A 5 -1.347 5.599 -0.931 1.00 1.64 H new ATOM 0 HB2 CYS A 5 -2.572 7.233 -2.276 1.00 1.95 H new ATOM 0 HB3 CYS A 5 -2.429 8.449 -1.023 1.00 1.95 H new ATOM 89 N ILE A 6 -0.850 7.932 1.349 1.00 1.45 N ATOM 90 CA ILE A 6 0.104 8.420 2.317 1.00 1.46 C ATOM 91 C ILE A 6 0.454 7.256 3.239 1.00 1.50 C ATOM 92 O ILE A 6 -0.379 6.855 4.042 1.00 1.93 O ATOM 93 CB ILE A 6 -0.517 9.593 3.098 1.00 1.93 C ATOM 94 CG1 ILE A 6 -1.246 10.605 2.217 1.00 2.15 C ATOM 95 CG2 ILE A 6 0.594 10.274 3.908 1.00 2.35 C ATOM 96 CD1 ILE A 6 -0.525 11.095 0.968 1.00 2.03 C ATOM 0 H ILE A 6 -1.764 8.381 1.410 1.00 1.45 H new ATOM 0 HA ILE A 6 1.011 8.789 1.838 1.00 1.46 H new ATOM 0 HB ILE A 6 -1.285 9.185 3.755 1.00 1.93 H new ATOM 0 HG12 ILE A 6 -2.193 10.162 1.907 1.00 2.15 H new ATOM 0 HG13 ILE A 6 -1.486 11.474 2.830 1.00 2.15 H new ATOM 0 HG21 ILE A 6 0.175 11.109 4.470 1.00 2.35 H new ATOM 0 HG22 ILE A 6 1.033 9.555 4.600 1.00 2.35 H new ATOM 0 HG23 ILE A 6 1.364 10.642 3.231 1.00 2.35 H new ATOM 0 HD11 ILE A 6 -1.158 11.808 0.439 1.00 2.03 H new ATOM 0 HD12 ILE A 6 0.408 11.580 1.253 1.00 2.03 H new ATOM 0 HD13 ILE A 6 -0.309 10.248 0.317 1.00 2.03 H new ATOM 108 N LYS A 7 1.651 6.683 3.113 1.00 1.44 N ATOM 109 CA LYS A 7 1.988 5.534 3.936 1.00 1.62 C ATOM 110 C LYS A 7 2.164 5.971 5.393 1.00 1.95 C ATOM 111 O LYS A 7 2.659 7.076 5.634 1.00 2.65 O ATOM 112 CB LYS A 7 3.254 4.830 3.419 1.00 1.93 C ATOM 113 CG LYS A 7 3.335 3.397 3.965 1.00 2.24 C ATOM 114 CD LYS A 7 4.654 2.703 3.631 1.00 3.15 C ATOM 115 CE LYS A 7 4.635 1.257 4.148 1.00 3.01 C ATOM 116 NZ LYS A 7 3.663 0.403 3.436 1.00 4.88 N ATOM 0 H LYS A 7 2.380 6.988 2.468 1.00 1.44 H new ATOM 0 HA LYS A 7 1.169 4.817 3.879 1.00 1.62 H new ATOM 0 HB2 LYS A 7 3.247 4.810 2.329 1.00 1.93 H new ATOM 0 HB3 LYS A 7 4.138 5.391 3.722 1.00 1.93 H new ATOM 0 HG2 LYS A 7 3.207 3.419 5.047 1.00 2.24 H new ATOM 0 HG3 LYS A 7 2.510 2.812 3.558 1.00 2.24 H new ATOM 0 HD2 LYS A 7 4.815 2.710 2.553 1.00 3.15 H new ATOM 0 HD3 LYS A 7 5.484 3.247 4.081 1.00 3.15 H new ATOM 0 HE2 LYS A 7 5.631 0.827 4.046 1.00 3.01 H new ATOM 0 HE3 LYS A 7 4.397 1.260 5.212 1.00 3.01 H new ATOM 0 HZ1 LYS A 7 3.742 -0.575 3.781 1.00 4.88 H new ATOM 0 HZ2 LYS A 7 2.700 0.754 3.610 1.00 4.88 H new ATOM 0 HZ3 LYS A 7 3.862 0.428 2.415 1.00 4.88 H new ATOM 130 N PRO A 8 1.825 5.100 6.356 1.00 2.97 N ATOM 131 CA PRO A 8 2.329 5.198 7.715 1.00 3.68 C ATOM 132 C PRO A 8 3.852 5.057 7.734 1.00 2.88 C ATOM 133 O PRO A 8 4.533 5.058 6.705 1.00 3.72 O ATOM 134 CB PRO A 8 1.604 4.092 8.499 1.00 5.72 C ATOM 135 CG PRO A 8 1.158 3.089 7.446 1.00 6.09 C ATOM 136 CD PRO A 8 0.936 3.952 6.214 1.00 4.37 C ATOM 0 HA PRO A 8 2.133 6.168 8.171 1.00 3.68 H new ATOM 0 HB2 PRO A 8 2.266 3.628 9.230 1.00 5.72 H new ATOM 0 HB3 PRO A 8 0.752 4.492 9.049 1.00 5.72 H new ATOM 0 HG2 PRO A 8 1.916 2.325 7.271 1.00 6.09 H new ATOM 0 HG3 PRO A 8 0.246 2.571 7.744 1.00 6.09 H new ATOM 0 HD2 PRO A 8 1.160 3.396 5.304 1.00 4.37 H new ATOM 0 HD3 PRO A 8 -0.104 4.271 6.144 1.00 4.37 H new ATOM 144 N ARG A 9 4.385 4.871 8.929 1.00 2.64 N ATOM 145 CA ARG A 9 5.803 4.916 9.256 1.00 3.06 C ATOM 146 C ARG A 9 5.938 4.151 10.574 1.00 2.81 C ATOM 147 O ARG A 9 6.651 4.534 11.499 1.00 3.85 O ATOM 148 CB ARG A 9 6.264 6.372 9.446 1.00 4.56 C ATOM 149 CG ARG A 9 6.383 7.208 8.168 1.00 5.76 C ATOM 150 CD ARG A 9 5.191 8.125 7.863 1.00 6.78 C ATOM 151 NE ARG A 9 5.548 9.052 6.780 1.00 8.07 N ATOM 152 CZ ARG A 9 6.220 10.198 6.956 1.00 9.45 C ATOM 153 NH1 ARG A 9 6.218 10.815 8.136 1.00 9.88 N ATOM 154 NH2 ARG A 9 6.910 10.697 5.934 1.00 10.83 N ATOM 0 H ARG A 9 3.807 4.673 9.746 1.00 2.64 H new ATOM 0 HA ARG A 9 6.414 4.483 8.464 1.00 3.06 H new ATOM 0 HB2 ARG A 9 5.565 6.869 10.119 1.00 4.56 H new ATOM 0 HB3 ARG A 9 7.234 6.364 9.943 1.00 4.56 H new ATOM 0 HG2 ARG A 9 7.282 7.821 8.238 1.00 5.76 H new ATOM 0 HG3 ARG A 9 6.524 6.532 7.325 1.00 5.76 H new ATOM 0 HD2 ARG A 9 4.325 7.529 7.575 1.00 6.78 H new ATOM 0 HD3 ARG A 9 4.911 8.684 8.756 1.00 6.78 H new ATOM 0 HE ARG A 9 5.265 8.807 5.831 1.00 8.07 H new ATOM 0 HH11 ARG A 9 5.701 10.416 8.919 1.00 9.88 H new ATOM 0 HH12 ARG A 9 6.734 11.687 8.257 1.00 9.88 H new ATOM 0 HH21 ARG A 9 6.920 10.209 5.039 1.00 10.83 H new ATOM 0 HH22 ARG A 9 7.429 11.568 6.046 1.00 10.83 H new ATOM 168 N ASP A 10 5.210 3.043 10.607 1.00 2.47 N ATOM 169 CA ASP A 10 4.894 2.191 11.729 1.00 3.20 C ATOM 170 C ASP A 10 4.234 0.957 11.115 1.00 3.38 C ATOM 171 O ASP A 10 3.171 0.516 11.552 1.00 4.81 O ATOM 172 CB ASP A 10 3.989 2.934 12.728 1.00 3.95 C ATOM 173 CG ASP A 10 2.769 3.584 12.106 1.00 4.86 C ATOM 174 OD1 ASP A 10 2.932 4.608 11.408 1.00 5.44 O ATOM 175 OD2 ASP A 10 1.647 3.114 12.395 1.00 5.92 O ATOM 0 H ASP A 10 4.784 2.687 9.751 1.00 2.47 H new ATOM 0 HA ASP A 10 5.770 1.901 12.309 1.00 3.20 H new ATOM 0 HB2 ASP A 10 3.660 2.231 13.494 1.00 3.95 H new ATOM 0 HB3 ASP A 10 4.577 3.701 13.231 1.00 3.95 H new ATOM 180 N TRP A 11 4.869 0.451 10.056 1.00 2.38 N ATOM 181 CA TRP A 11 4.420 -0.618 9.177 1.00 2.22 C ATOM 182 C TRP A 11 5.692 -1.173 8.515 1.00 2.05 C ATOM 183 O TRP A 11 6.268 -0.535 7.635 1.00 2.28 O ATOM 184 CB TRP A 11 3.323 -0.058 8.245 1.00 2.29 C ATOM 185 CG TRP A 11 2.870 -0.810 7.029 1.00 1.93 C ATOM 186 CD1 TRP A 11 3.619 -1.611 6.244 1.00 1.72 C ATOM 187 CD2 TRP A 11 1.558 -0.781 6.388 1.00 1.86 C ATOM 188 NE1 TRP A 11 2.900 -1.958 5.128 1.00 1.56 N ATOM 189 CE2 TRP A 11 1.638 -1.472 5.156 1.00 1.58 C ATOM 190 CE3 TRP A 11 0.307 -0.239 6.704 1.00 2.13 C ATOM 191 CZ2 TRP A 11 0.584 -1.562 4.257 1.00 1.53 C ATOM 192 CZ3 TRP A 11 -0.829 -0.537 5.913 1.00 2.01 C ATOM 193 CH2 TRP A 11 -0.686 -1.173 4.680 1.00 1.70 C ATOM 0 H TRP A 11 5.781 0.810 9.773 1.00 2.38 H new ATOM 0 HA TRP A 11 3.933 -1.460 9.669 1.00 2.22 H new ATOM 0 HB2 TRP A 11 2.440 0.111 8.861 1.00 2.29 H new ATOM 0 HB3 TRP A 11 3.665 0.919 7.904 1.00 2.29 H new ATOM 0 HD1 TRP A 11 4.628 -1.930 6.460 1.00 1.72 H new ATOM 0 HE1 TRP A 11 3.275 -2.519 4.363 1.00 1.56 H new ATOM 0 HE3 TRP A 11 0.207 0.413 7.559 1.00 2.13 H new ATOM 0 HZ2 TRP A 11 0.744 -1.925 3.253 1.00 1.53 H new ATOM 0 HZ3 TRP A 11 -1.814 -0.270 6.267 1.00 2.01 H new ATOM 0 HH2 TRP A 11 -1.550 -1.362 4.060 1.00 1.70 H new ATOM 204 N ILE A 12 6.176 -2.319 8.982 1.00 2.20 N ATOM 205 CA ILE A 12 7.395 -3.008 8.597 1.00 2.14 C ATOM 206 C ILE A 12 7.013 -4.093 7.598 1.00 2.33 C ATOM 207 O ILE A 12 6.978 -5.288 7.901 1.00 2.86 O ATOM 208 CB ILE A 12 8.052 -3.603 9.853 1.00 2.23 C ATOM 209 CG1 ILE A 12 8.157 -2.564 10.981 1.00 2.81 C ATOM 210 CG2 ILE A 12 9.421 -4.214 9.512 1.00 1.91 C ATOM 211 CD1 ILE A 12 8.910 -1.295 10.575 1.00 2.87 C ATOM 0 H ILE A 12 5.676 -2.834 9.707 1.00 2.20 H new ATOM 0 HA ILE A 12 8.113 -2.331 8.135 1.00 2.14 H new ATOM 0 HB ILE A 12 7.412 -4.405 10.221 1.00 2.23 H new ATOM 0 HG12 ILE A 12 7.153 -2.292 11.308 1.00 2.81 H new ATOM 0 HG13 ILE A 12 8.659 -3.017 11.836 1.00 2.81 H new ATOM 0 HG21 ILE A 12 9.869 -4.630 10.415 1.00 1.91 H new ATOM 0 HG22 ILE A 12 9.293 -5.005 8.773 1.00 1.91 H new ATOM 0 HG23 ILE A 12 10.073 -3.441 9.106 1.00 1.91 H new ATOM 0 HD11 ILE A 12 8.945 -0.607 11.420 1.00 2.87 H new ATOM 0 HD12 ILE A 12 9.925 -1.555 10.276 1.00 2.87 H new ATOM 0 HD13 ILE A 12 8.396 -0.818 9.740 1.00 2.87 H new ATOM 223 N ASP A 13 6.673 -3.660 6.393 1.00 2.21 N ATOM 224 CA ASP A 13 6.319 -4.560 5.312 1.00 2.49 C ATOM 225 C ASP A 13 7.534 -5.130 4.598 1.00 2.05 C ATOM 226 O ASP A 13 7.785 -4.861 3.424 1.00 2.36 O ATOM 227 CB ASP A 13 5.317 -3.962 4.339 1.00 3.36 C ATOM 228 CG ASP A 13 5.632 -2.565 3.872 1.00 3.61 C ATOM 229 OD1 ASP A 13 6.734 -2.025 4.125 1.00 3.76 O ATOM 230 OD2 ASP A 13 4.681 -1.979 3.323 1.00 4.69 O ATOM 0 H ASP A 13 6.636 -2.673 6.140 1.00 2.21 H new ATOM 0 HA ASP A 13 5.815 -5.399 5.791 1.00 2.49 H new ATOM 0 HB2 ASP A 13 5.249 -4.613 3.467 1.00 3.36 H new ATOM 0 HB3 ASP A 13 4.335 -3.957 4.811 1.00 3.36 H new ATOM 235 N GLU A 14 8.229 -6.034 5.274 1.00 1.72 N ATOM 236 CA GLU A 14 9.289 -6.820 4.663 1.00 1.57 C ATOM 237 C GLU A 14 8.732 -7.983 3.823 1.00 1.22 C ATOM 238 O GLU A 14 9.492 -8.825 3.333 1.00 1.62 O ATOM 239 CB GLU A 14 10.251 -7.270 5.769 1.00 1.88 C ATOM 240 CG GLU A 14 11.517 -6.409 5.782 1.00 2.48 C ATOM 241 CD GLU A 14 11.329 -4.947 6.143 1.00 3.43 C ATOM 242 OE1 GLU A 14 10.522 -4.231 5.514 1.00 4.44 O ATOM 243 OE2 GLU A 14 12.218 -4.464 6.872 1.00 4.38 O ATOM 0 H GLU A 14 8.073 -6.242 6.260 1.00 1.72 H new ATOM 0 HA GLU A 14 9.844 -6.211 3.950 1.00 1.57 H new ATOM 0 HB2 GLU A 14 9.753 -7.205 6.737 1.00 1.88 H new ATOM 0 HB3 GLU A 14 10.520 -8.315 5.618 1.00 1.88 H new ATOM 0 HG2 GLU A 14 12.223 -6.848 6.487 1.00 2.48 H new ATOM 0 HG3 GLU A 14 11.978 -6.462 4.795 1.00 2.48 H new ATOM 250 N CYS A 15 7.416 -8.050 3.638 1.00 0.95 N ATOM 251 CA CYS A 15 6.765 -9.082 2.846 1.00 0.90 C ATOM 252 C CYS A 15 6.778 -8.684 1.378 1.00 1.04 C ATOM 253 O CYS A 15 6.979 -7.518 1.022 1.00 1.21 O ATOM 254 CB CYS A 15 5.335 -9.331 3.332 1.00 1.12 C ATOM 255 SG CYS A 15 5.220 -10.449 4.739 1.00 2.12 S ATOM 0 H CYS A 15 6.765 -7.377 4.042 1.00 0.95 H new ATOM 0 HA CYS A 15 7.317 -10.015 2.965 1.00 0.90 H new ATOM 0 HB2 CYS A 15 4.883 -8.377 3.602 1.00 1.12 H new ATOM 0 HB3 CYS A 15 4.749 -9.739 2.509 1.00 1.12 H new ATOM 260 N ASP A 16 6.590 -9.680 0.523 1.00 1.30 N ATOM 261 CA ASP A 16 6.384 -9.543 -0.906 1.00 1.58 C ATOM 262 C ASP A 16 5.156 -10.395 -1.213 1.00 1.43 C ATOM 263 O ASP A 16 4.579 -10.991 -0.304 1.00 1.27 O ATOM 264 CB ASP A 16 7.611 -10.046 -1.687 1.00 2.06 C ATOM 265 CG ASP A 16 8.937 -9.430 -1.284 1.00 2.78 C ATOM 266 OD1 ASP A 16 9.044 -8.186 -1.197 1.00 3.97 O ATOM 267 OD2 ASP A 16 9.877 -10.218 -1.058 1.00 3.10 O ATOM 0 H ASP A 16 6.577 -10.654 0.826 1.00 1.30 H new ATOM 0 HA ASP A 16 6.241 -8.503 -1.200 1.00 1.58 H new ATOM 0 HB2 ASP A 16 7.680 -11.127 -1.565 1.00 2.06 H new ATOM 0 HB3 ASP A 16 7.449 -9.855 -2.748 1.00 2.06 H new ATOM 272 N SER A 17 4.793 -10.539 -2.485 1.00 1.65 N ATOM 273 CA SER A 17 3.861 -11.587 -2.875 1.00 1.61 C ATOM 274 C SER A 17 4.422 -12.941 -2.424 1.00 2.06 C ATOM 275 O SER A 17 5.608 -13.043 -2.113 1.00 2.38 O ATOM 276 CB SER A 17 3.654 -11.545 -4.392 1.00 1.83 C ATOM 277 OG SER A 17 4.751 -10.927 -5.054 1.00 2.79 O ATOM 0 H SER A 17 5.125 -9.952 -3.251 1.00 1.65 H new ATOM 0 HA SER A 17 2.892 -11.436 -2.399 1.00 1.61 H new ATOM 0 HB2 SER A 17 3.525 -12.559 -4.770 1.00 1.83 H new ATOM 0 HB3 SER A 17 2.738 -11.001 -4.620 1.00 1.83 H new ATOM 0 HG SER A 17 4.587 -10.918 -6.020 1.00 2.79 H new ATOM 283 N ASN A 18 3.592 -13.978 -2.372 1.00 2.49 N ATOM 284 CA ASN A 18 3.952 -15.323 -1.921 1.00 3.16 C ATOM 285 C ASN A 18 4.007 -15.411 -0.396 1.00 2.72 C ATOM 286 O ASN A 18 3.551 -16.406 0.169 1.00 2.87 O ATOM 287 CB ASN A 18 5.228 -15.869 -2.582 1.00 3.89 C ATOM 288 CG ASN A 18 5.417 -17.333 -2.219 1.00 4.51 C ATOM 289 OD1 ASN A 18 4.755 -18.202 -2.781 1.00 4.77 O ATOM 290 ND2 ASN A 18 6.298 -17.629 -1.278 1.00 5.25 N ATOM 0 H ASN A 18 2.614 -13.905 -2.652 1.00 2.49 H new ATOM 0 HA ASN A 18 3.149 -15.979 -2.257 1.00 3.16 H new ATOM 0 HB2 ASN A 18 5.162 -15.760 -3.665 1.00 3.89 H new ATOM 0 HB3 ASN A 18 6.092 -15.291 -2.256 1.00 3.89 H new ATOM 0 HD21 ASN A 18 6.442 -18.600 -1.002 1.00 5.25 H new ATOM 0 HD22 ASN A 18 6.833 -16.886 -0.829 1.00 5.25 H new ATOM 297 N GLU A 19 4.518 -14.371 0.269 1.00 2.35 N ATOM 298 CA GLU A 19 4.420 -14.182 1.711 1.00 1.90 C ATOM 299 C GLU A 19 2.953 -13.920 2.106 1.00 2.21 C ATOM 300 O GLU A 19 2.038 -14.075 1.290 1.00 3.60 O ATOM 301 CB GLU A 19 5.349 -13.016 2.119 1.00 1.68 C ATOM 302 CG GLU A 19 6.503 -13.405 3.056 1.00 2.10 C ATOM 303 CD GLU A 19 6.051 -13.995 4.376 1.00 2.54 C ATOM 304 OE1 GLU A 19 4.997 -13.592 4.898 1.00 3.69 O ATOM 305 OE2 GLU A 19 6.746 -14.908 4.863 1.00 3.13 O ATOM 0 H GLU A 19 5.025 -13.619 -0.198 1.00 2.35 H new ATOM 0 HA GLU A 19 4.740 -15.079 2.241 1.00 1.90 H new ATOM 0 HB2 GLU A 19 5.768 -12.571 1.216 1.00 1.68 H new ATOM 0 HB3 GLU A 19 4.750 -12.246 2.605 1.00 1.68 H new ATOM 0 HG2 GLU A 19 7.143 -14.126 2.548 1.00 2.10 H new ATOM 0 HG3 GLU A 19 7.111 -12.522 3.253 1.00 2.10 H new ATOM 312 N GLY A 20 2.723 -13.545 3.360 1.00 1.84 N ATOM 313 CA GLY A 20 1.436 -13.080 3.848 1.00 2.23 C ATOM 314 C GLY A 20 1.045 -11.743 3.219 1.00 2.09 C ATOM 315 O GLY A 20 1.791 -11.184 2.416 1.00 3.60 O ATOM 0 H GLY A 20 3.446 -13.557 4.080 1.00 1.84 H new ATOM 0 HA2 GLY A 20 0.672 -13.825 3.626 1.00 2.23 H new ATOM 0 HA3 GLY A 20 1.474 -12.975 4.932 1.00 2.23 H new ATOM 319 N GLY A 21 -0.106 -11.209 3.631 1.00 1.37 N ATOM 320 CA GLY A 21 -0.539 -9.872 3.267 1.00 1.11 C ATOM 321 C GLY A 21 -1.266 -9.831 1.925 1.00 1.15 C ATOM 322 O GLY A 21 -1.046 -10.659 1.038 1.00 1.50 O ATOM 0 H GLY A 21 -0.765 -11.703 4.232 1.00 1.37 H new ATOM 0 HA2 GLY A 21 -1.198 -9.484 4.044 1.00 1.11 H new ATOM 0 HA3 GLY A 21 0.328 -9.213 3.226 1.00 1.11 H new ATOM 326 N GLU A 22 -2.146 -8.838 1.780 1.00 1.05 N ATOM 327 CA GLU A 22 -2.736 -8.495 0.500 1.00 1.14 C ATOM 328 C GLU A 22 -1.828 -7.459 -0.148 1.00 0.95 C ATOM 329 O GLU A 22 -0.861 -6.993 0.467 1.00 0.89 O ATOM 330 CB GLU A 22 -4.155 -7.926 0.675 1.00 1.42 C ATOM 331 CG GLU A 22 -5.089 -8.421 -0.440 1.00 2.08 C ATOM 332 CD GLU A 22 -6.221 -7.456 -0.718 1.00 2.67 C ATOM 333 OE1 GLU A 22 -6.778 -6.903 0.253 1.00 3.27 O ATOM 334 OE2 GLU A 22 -6.568 -7.330 -1.912 1.00 3.68 O ATOM 0 H GLU A 22 -2.465 -8.253 2.552 1.00 1.05 H new ATOM 0 HA GLU A 22 -2.825 -9.385 -0.124 1.00 1.14 H new ATOM 0 HB2 GLU A 22 -4.552 -8.223 1.646 1.00 1.42 H new ATOM 0 HB3 GLU A 22 -4.117 -6.837 0.666 1.00 1.42 H new ATOM 0 HG2 GLU A 22 -4.512 -8.572 -1.352 1.00 2.08 H new ATOM 0 HG3 GLU A 22 -5.502 -9.390 -0.160 1.00 2.08 H new ATOM 341 N ARG A 23 -2.166 -7.072 -1.376 1.00 1.03 N ATOM 342 CA ARG A 23 -1.451 -6.004 -2.021 1.00 0.92 C ATOM 343 C ARG A 23 -1.885 -4.705 -1.358 1.00 0.70 C ATOM 344 O ARG A 23 -2.929 -4.624 -0.713 1.00 1.16 O ATOM 345 CB ARG A 23 -1.775 -5.946 -3.522 1.00 1.37 C ATOM 346 CG ARG A 23 -0.539 -6.377 -4.289 1.00 1.66 C ATOM 347 CD ARG A 23 -0.627 -6.208 -5.804 1.00 2.49 C ATOM 348 NE ARG A 23 0.678 -5.768 -6.315 1.00 2.31 N ATOM 349 CZ ARG A 23 1.196 -6.078 -7.504 1.00 2.72 C ATOM 350 NH1 ARG A 23 0.414 -6.655 -8.412 1.00 3.05 N ATOM 351 NH2 ARG A 23 2.480 -5.829 -7.752 1.00 3.77 N ATOM 0 H ARG A 23 -2.920 -7.482 -1.927 1.00 1.03 H new ATOM 0 HA ARG A 23 -0.378 -6.165 -1.921 1.00 0.92 H new ATOM 0 HB2 ARG A 23 -2.615 -6.600 -3.755 1.00 1.37 H new ATOM 0 HB3 ARG A 23 -2.068 -4.936 -3.809 1.00 1.37 H new ATOM 0 HG2 ARG A 23 0.314 -5.805 -3.924 1.00 1.66 H new ATOM 0 HG3 ARG A 23 -0.339 -7.425 -4.067 1.00 1.66 H new ATOM 0 HD2 ARG A 23 -0.916 -7.149 -6.271 1.00 2.49 H new ATOM 0 HD3 ARG A 23 -1.396 -5.478 -6.057 1.00 2.49 H new ATOM 0 HE ARG A 23 1.238 -5.172 -5.706 1.00 2.31 H new ATOM 0 HH11 ARG A 23 -0.562 -6.852 -8.193 1.00 3.05 H new ATOM 0 HH12 ARG A 23 0.791 -6.900 -9.328 1.00 3.05 H new ATOM 0 HH21 ARG A 23 3.065 -5.402 -7.033 1.00 3.77 H new ATOM 0 HH22 ARG A 23 2.879 -6.065 -8.661 1.00 3.77 H new ATOM 365 N ALA A 24 -1.104 -3.665 -1.588 1.00 0.69 N ATOM 366 CA ALA A 24 -1.478 -2.305 -1.301 1.00 0.68 C ATOM 367 C ALA A 24 -0.826 -1.428 -2.355 1.00 0.69 C ATOM 368 O ALA A 24 -0.013 -1.915 -3.143 1.00 1.02 O ATOM 369 CB ALA A 24 -1.017 -1.952 0.110 1.00 1.05 C ATOM 0 H ALA A 24 -0.170 -3.752 -1.990 1.00 0.69 H new ATOM 0 HA ALA A 24 -2.557 -2.157 -1.335 1.00 0.68 H new ATOM 0 HB1 ALA A 24 -1.296 -0.923 0.337 1.00 1.05 H new ATOM 0 HB2 ALA A 24 -1.491 -2.623 0.826 1.00 1.05 H new ATOM 0 HB3 ALA A 24 0.066 -2.058 0.176 1.00 1.05 H new ATOM 375 N TYR A 25 -1.173 -0.146 -2.371 1.00 0.68 N ATOM 376 CA TYR A 25 -0.549 0.848 -3.217 1.00 0.65 C ATOM 377 C TYR A 25 -0.379 2.119 -2.389 1.00 0.74 C ATOM 378 O TYR A 25 -1.357 2.615 -1.828 1.00 0.79 O ATOM 379 CB TYR A 25 -1.388 1.051 -4.486 1.00 0.63 C ATOM 380 CG TYR A 25 -1.316 -0.105 -5.468 1.00 0.69 C ATOM 381 CD1 TYR A 25 -2.126 -1.242 -5.294 1.00 0.82 C ATOM 382 CD2 TYR A 25 -0.375 -0.081 -6.511 1.00 0.77 C ATOM 383 CE1 TYR A 25 -1.987 -2.350 -6.149 1.00 0.96 C ATOM 384 CE2 TYR A 25 -0.275 -1.172 -7.389 1.00 0.92 C ATOM 385 CZ TYR A 25 -1.076 -2.307 -7.212 1.00 0.99 C ATOM 386 OH TYR A 25 -0.907 -3.386 -8.029 1.00 1.23 O ATOM 0 H TYR A 25 -1.913 0.233 -1.781 1.00 0.68 H new ATOM 0 HA TYR A 25 0.437 0.532 -3.559 1.00 0.65 H new ATOM 0 HB2 TYR A 25 -2.428 1.206 -4.200 1.00 0.63 H new ATOM 0 HB3 TYR A 25 -1.056 1.960 -4.987 1.00 0.63 H new ATOM 0 HD1 TYR A 25 -2.858 -1.264 -4.500 1.00 0.82 H new ATOM 0 HD2 TYR A 25 0.271 0.776 -6.637 1.00 0.77 H new ATOM 0 HE1 TYR A 25 -2.584 -3.235 -5.986 1.00 0.96 H new ATOM 0 HE2 TYR A 25 0.427 -1.136 -8.209 1.00 0.92 H new ATOM 0 HH TYR A 25 -0.236 -3.177 -8.712 1.00 1.23 H new ATOM 396 N PHE A 26 0.860 2.608 -2.280 1.00 0.82 N ATOM 397 CA PHE A 26 1.228 3.768 -1.474 1.00 0.91 C ATOM 398 C PHE A 26 2.129 4.681 -2.284 1.00 0.91 C ATOM 399 O PHE A 26 2.787 4.227 -3.217 1.00 1.16 O ATOM 400 CB PHE A 26 1.999 3.357 -0.216 1.00 1.15 C ATOM 401 CG PHE A 26 1.179 2.643 0.832 1.00 1.31 C ATOM 402 CD1 PHE A 26 0.406 3.391 1.736 1.00 1.40 C ATOM 403 CD2 PHE A 26 1.153 1.241 0.889 1.00 2.04 C ATOM 404 CE1 PHE A 26 -0.379 2.746 2.702 1.00 1.46 C ATOM 405 CE2 PHE A 26 0.390 0.599 1.873 1.00 2.04 C ATOM 406 CZ PHE A 26 -0.415 1.349 2.745 1.00 1.37 C ATOM 0 H PHE A 26 1.655 2.193 -2.766 1.00 0.82 H new ATOM 0 HA PHE A 26 0.305 4.271 -1.185 1.00 0.91 H new ATOM 0 HB2 PHE A 26 2.826 2.711 -0.510 1.00 1.15 H new ATOM 0 HB3 PHE A 26 2.435 4.250 0.232 1.00 1.15 H new ATOM 0 HD1 PHE A 26 0.417 4.470 1.686 1.00 1.40 H new ATOM 0 HD2 PHE A 26 1.719 0.659 0.177 1.00 2.04 H new ATOM 0 HE1 PHE A 26 -0.953 3.326 3.410 1.00 1.46 H new ATOM 0 HE2 PHE A 26 0.421 -0.477 1.961 1.00 2.04 H new ATOM 0 HZ PHE A 26 -1.062 0.847 3.449 1.00 1.37 H new ATOM 416 N ARG A 27 2.233 5.947 -1.891 1.00 0.85 N ATOM 417 CA ARG A 27 3.317 6.781 -2.366 1.00 1.10 C ATOM 418 C ARG A 27 4.623 6.315 -1.727 1.00 1.47 C ATOM 419 O ARG A 27 4.762 6.327 -0.504 1.00 1.85 O ATOM 420 CB ARG A 27 3.047 8.270 -2.126 1.00 1.49 C ATOM 421 CG ARG A 27 2.641 8.653 -0.698 1.00 2.57 C ATOM 422 CD ARG A 27 2.898 10.135 -0.427 1.00 2.64 C ATOM 423 NE ARG A 27 4.291 10.360 -0.007 1.00 3.79 N ATOM 424 CZ ARG A 27 4.693 10.546 1.258 1.00 5.46 C ATOM 425 NH1 ARG A 27 3.825 11.031 2.146 1.00 6.18 N ATOM 426 NH2 ARG A 27 5.935 10.237 1.622 1.00 6.99 N ATOM 0 H ARG A 27 1.585 6.408 -1.252 1.00 0.85 H new ATOM 0 HA ARG A 27 3.400 6.673 -3.447 1.00 1.10 H new ATOM 0 HB2 ARG A 27 3.944 8.830 -2.391 1.00 1.49 H new ATOM 0 HB3 ARG A 27 2.258 8.591 -2.806 1.00 1.49 H new ATOM 0 HG2 ARG A 27 1.585 8.431 -0.546 1.00 2.57 H new ATOM 0 HG3 ARG A 27 3.200 8.048 0.016 1.00 2.57 H new ATOM 0 HD2 ARG A 27 2.687 10.715 -1.326 1.00 2.64 H new ATOM 0 HD3 ARG A 27 2.219 10.490 0.348 1.00 2.64 H new ATOM 0 HE ARG A 27 5.005 10.376 -0.735 1.00 3.79 H new ATOM 0 HH11 ARG A 27 2.872 11.254 1.858 1.00 6.18 H new ATOM 0 HH12 ARG A 27 4.114 11.179 3.113 1.00 6.18 H new ATOM 0 HH21 ARG A 27 6.587 9.856 0.937 1.00 6.99 H new ATOM 0 HH22 ARG A 27 6.235 10.381 2.586 1.00 6.99 H new ATOM 440 N ASN A 28 5.579 5.913 -2.556 1.00 1.87 N ATOM 441 CA ASN A 28 6.982 5.829 -2.179 1.00 2.40 C ATOM 442 C ASN A 28 7.644 7.124 -2.616 1.00 2.20 C ATOM 443 O ASN A 28 7.021 7.942 -3.291 1.00 2.00 O ATOM 444 CB ASN A 28 7.681 4.656 -2.865 1.00 3.20 C ATOM 445 CG ASN A 28 7.770 4.823 -4.370 1.00 3.33 C ATOM 446 OD1 ASN A 28 8.839 5.111 -4.896 1.00 3.98 O ATOM 447 ND2 ASN A 28 6.656 4.656 -5.062 1.00 3.52 N ATOM 0 H ASN A 28 5.398 5.633 -3.520 1.00 1.87 H new ATOM 0 HA ASN A 28 7.059 5.675 -1.103 1.00 2.40 H new ATOM 0 HB2 ASN A 28 8.686 4.548 -2.456 1.00 3.20 H new ATOM 0 HB3 ASN A 28 7.144 3.735 -2.637 1.00 3.20 H new ATOM 0 HD21 ASN A 28 6.664 4.767 -6.076 1.00 3.52 H new ATOM 0 HD22 ASN A 28 5.788 4.417 -4.582 1.00 3.52 H new ATOM 454 N GLY A 29 8.911 7.319 -2.278 1.00 2.63 N ATOM 455 CA GLY A 29 9.646 8.522 -2.607 1.00 2.80 C ATOM 456 C GLY A 29 10.149 8.469 -4.041 1.00 2.86 C ATOM 457 O GLY A 29 11.357 8.574 -4.263 1.00 3.81 O ATOM 0 H GLY A 29 9.461 6.633 -1.760 1.00 2.63 H new ATOM 0 HA2 GLY A 29 9.005 9.394 -2.473 1.00 2.80 H new ATOM 0 HA3 GLY A 29 10.488 8.638 -1.925 1.00 2.80 H new ATOM 461 N LYS A 30 9.271 8.214 -5.011 1.00 2.28 N ATOM 462 CA LYS A 30 9.559 8.357 -6.423 1.00 2.52 C ATOM 463 C LYS A 30 8.778 9.521 -7.042 1.00 1.90 C ATOM 464 O LYS A 30 9.337 10.240 -7.864 1.00 2.50 O ATOM 465 CB LYS A 30 9.292 7.022 -7.117 1.00 3.16 C ATOM 466 CG LYS A 30 9.408 7.170 -8.628 1.00 4.43 C ATOM 467 CD LYS A 30 9.683 5.820 -9.299 1.00 5.56 C ATOM 468 CE LYS A 30 11.186 5.490 -9.317 1.00 5.62 C ATOM 469 NZ LYS A 30 11.442 4.135 -9.839 1.00 6.62 N ATOM 0 H LYS A 30 8.320 7.895 -4.824 1.00 2.28 H new ATOM 0 HA LYS A 30 10.610 8.610 -6.562 1.00 2.52 H new ATOM 0 HB2 LYS A 30 10.002 6.274 -6.764 1.00 3.16 H new ATOM 0 HB3 LYS A 30 8.296 6.664 -6.857 1.00 3.16 H new ATOM 0 HG2 LYS A 30 8.487 7.596 -9.026 1.00 4.43 H new ATOM 0 HG3 LYS A 30 10.211 7.868 -8.867 1.00 4.43 H new ATOM 0 HD2 LYS A 30 9.144 5.034 -8.770 1.00 5.56 H new ATOM 0 HD3 LYS A 30 9.302 5.836 -10.320 1.00 5.56 H new ATOM 0 HE2 LYS A 30 11.712 6.221 -9.931 1.00 5.62 H new ATOM 0 HE3 LYS A 30 11.589 5.573 -8.307 1.00 5.62 H new ATOM 0 HZ1 LYS A 30 12.465 3.949 -9.836 1.00 6.62 H new ATOM 0 HZ2 LYS A 30 10.961 3.435 -9.239 1.00 6.62 H new ATOM 0 HZ3 LYS A 30 11.080 4.064 -10.811 1.00 6.62 H new ATOM 483 N GLY A 31 7.496 9.681 -6.718 1.00 1.47 N ATOM 484 CA GLY A 31 6.637 10.708 -7.308 1.00 1.79 C ATOM 485 C GLY A 31 5.295 10.111 -7.706 1.00 1.82 C ATOM 486 O GLY A 31 4.284 10.813 -7.783 1.00 3.09 O ATOM 0 H GLY A 31 7.019 9.096 -6.032 1.00 1.47 H new ATOM 0 HA2 GLY A 31 6.485 11.518 -6.595 1.00 1.79 H new ATOM 0 HA3 GLY A 31 7.124 11.140 -8.182 1.00 1.79 H new ATOM 490 N GLY A 32 5.280 8.804 -7.964 1.00 1.13 N ATOM 491 CA GLY A 32 4.076 8.067 -8.288 1.00 1.14 C ATOM 492 C GLY A 32 3.553 7.394 -7.027 1.00 1.05 C ATOM 493 O GLY A 32 3.958 7.746 -5.914 1.00 1.22 O ATOM 0 H GLY A 32 6.120 8.226 -7.952 1.00 1.13 H new ATOM 0 HA2 GLY A 32 3.322 8.739 -8.697 1.00 1.14 H new ATOM 0 HA3 GLY A 32 4.286 7.320 -9.054 1.00 1.14 H new ATOM 497 N CYS A 33 2.688 6.399 -7.216 1.00 0.92 N ATOM 498 CA CYS A 33 2.475 5.367 -6.212 1.00 0.70 C ATOM 499 C CYS A 33 3.352 4.196 -6.630 1.00 0.94 C ATOM 500 O CYS A 33 3.665 4.086 -7.816 1.00 1.38 O ATOM 501 CB CYS A 33 1.008 4.931 -6.120 1.00 0.72 C ATOM 502 SG CYS A 33 -0.130 6.173 -5.465 1.00 0.88 S ATOM 0 H CYS A 33 2.124 6.289 -8.058 1.00 0.92 H new ATOM 0 HA CYS A 33 2.731 5.745 -5.222 1.00 0.70 H new ATOM 0 HB2 CYS A 33 0.670 4.641 -7.115 1.00 0.72 H new ATOM 0 HB3 CYS A 33 0.949 4.042 -5.492 1.00 0.72 H new ATOM 507 N ASP A 34 3.722 3.316 -5.706 1.00 1.04 N ATOM 508 CA ASP A 34 4.165 1.967 -6.042 1.00 1.61 C ATOM 509 C ASP A 34 3.179 1.016 -5.385 1.00 1.39 C ATOM 510 O ASP A 34 2.435 1.429 -4.491 1.00 1.57 O ATOM 511 CB ASP A 34 5.581 1.689 -5.524 1.00 2.31 C ATOM 512 CG ASP A 34 6.649 1.919 -6.571 1.00 3.14 C ATOM 513 OD1 ASP A 34 6.703 3.008 -7.176 1.00 4.24 O ATOM 514 OD2 ASP A 34 7.430 0.968 -6.776 1.00 3.47 O ATOM 0 H ASP A 34 3.724 3.516 -4.706 1.00 1.04 H new ATOM 0 HA ASP A 34 4.196 1.840 -7.124 1.00 1.61 H new ATOM 0 HB2 ASP A 34 5.779 2.328 -4.664 1.00 2.31 H new ATOM 0 HB3 ASP A 34 5.638 0.658 -5.175 1.00 2.31 H new ATOM 519 N SER A 35 3.177 -0.249 -5.810 1.00 1.78 N ATOM 520 CA SER A 35 2.460 -1.265 -5.063 1.00 1.50 C ATOM 521 C SER A 35 3.200 -1.567 -3.764 1.00 1.39 C ATOM 522 O SER A 35 4.259 -1.012 -3.467 1.00 1.81 O ATOM 523 CB SER A 35 2.238 -2.554 -5.869 1.00 1.35 C ATOM 524 OG SER A 35 1.216 -3.341 -5.279 1.00 2.51 O ATOM 0 H SER A 35 3.654 -0.582 -6.648 1.00 1.78 H new ATOM 0 HA SER A 35 1.470 -0.866 -4.840 1.00 1.50 H new ATOM 0 HB2 SER A 35 1.967 -2.306 -6.895 1.00 1.35 H new ATOM 0 HB3 SER A 35 3.165 -3.126 -5.914 1.00 1.35 H new ATOM 0 HG SER A 35 0.361 -3.151 -5.719 1.00 2.51 H new ATOM 530 N PHE A 36 2.630 -2.503 -3.025 1.00 1.33 N ATOM 531 CA PHE A 36 3.157 -3.086 -1.827 1.00 1.31 C ATOM 532 C PHE A 36 2.473 -4.408 -1.607 1.00 1.24 C ATOM 533 O PHE A 36 1.427 -4.659 -2.191 1.00 1.47 O ATOM 534 CB PHE A 36 2.857 -2.187 -0.630 1.00 1.81 C ATOM 535 CG PHE A 36 4.094 -1.483 -0.196 1.00 1.23 C ATOM 536 CD1 PHE A 36 5.150 -2.263 0.294 1.00 2.99 C ATOM 537 CD2 PHE A 36 4.193 -0.082 -0.204 1.00 1.57 C ATOM 538 CE1 PHE A 36 6.159 -1.635 1.012 1.00 4.20 C ATOM 539 CE2 PHE A 36 5.135 0.517 0.638 1.00 1.89 C ATOM 540 CZ PHE A 36 5.936 -0.323 1.431 1.00 3.23 C ATOM 0 H PHE A 36 1.722 -2.896 -3.274 1.00 1.33 H new ATOM 0 HA PHE A 36 4.235 -3.210 -1.927 1.00 1.31 H new ATOM 0 HB2 PHE A 36 2.089 -1.460 -0.895 1.00 1.81 H new ATOM 0 HB3 PHE A 36 2.461 -2.783 0.192 1.00 1.81 H new ATOM 0 HD1 PHE A 36 5.178 -3.328 0.117 1.00 2.99 H new ATOM 0 HD2 PHE A 36 3.559 0.516 -0.842 1.00 1.57 H new ATOM 0 HE1 PHE A 36 7.084 -2.144 1.238 1.00 4.20 H new ATOM 0 HE2 PHE A 36 5.244 1.591 0.678 1.00 1.89 H new ATOM 0 HZ PHE A 36 6.372 0.041 2.350 1.00 3.23 H new ATOM 550 N TRP A 37 3.057 -5.196 -0.720 1.00 1.14 N ATOM 551 CA TRP A 37 2.474 -6.344 -0.085 1.00 1.15 C ATOM 552 C TRP A 37 2.621 -5.999 1.387 1.00 1.05 C ATOM 553 O TRP A 37 3.746 -5.725 1.803 1.00 1.18 O ATOM 554 CB TRP A 37 3.307 -7.546 -0.515 1.00 1.41 C ATOM 555 CG TRP A 37 3.253 -7.753 -1.996 1.00 2.03 C ATOM 556 CD1 TRP A 37 4.053 -7.170 -2.915 1.00 2.89 C ATOM 557 CD2 TRP A 37 2.232 -8.455 -2.754 1.00 2.13 C ATOM 558 NE1 TRP A 37 3.593 -7.460 -4.182 1.00 3.54 N ATOM 559 CE2 TRP A 37 2.458 -8.237 -4.144 1.00 3.09 C ATOM 560 CE3 TRP A 37 1.108 -9.216 -2.397 1.00 1.62 C ATOM 561 CZ2 TRP A 37 1.610 -8.754 -5.136 1.00 3.40 C ATOM 562 CZ3 TRP A 37 0.274 -9.762 -3.381 1.00 1.93 C ATOM 563 CH2 TRP A 37 0.537 -9.573 -4.750 1.00 2.84 C ATOM 0 H TRP A 37 4.015 -5.031 -0.411 1.00 1.14 H new ATOM 0 HA TRP A 37 1.437 -6.579 -0.327 1.00 1.15 H new ATOM 0 HB2 TRP A 37 4.342 -7.402 -0.205 1.00 1.41 H new ATOM 0 HB3 TRP A 37 2.944 -8.441 -0.009 1.00 1.41 H new ATOM 0 HD1 TRP A 37 4.921 -6.568 -2.691 1.00 2.89 H new ATOM 0 HE1 TRP A 37 4.039 -7.138 -5.041 1.00 3.54 H new ATOM 0 HE3 TRP A 37 0.884 -9.382 -1.354 1.00 1.62 H new ATOM 0 HZ2 TRP A 37 1.780 -8.526 -6.178 1.00 3.40 H new ATOM 0 HZ3 TRP A 37 -0.588 -10.340 -3.083 1.00 1.93 H new ATOM 0 HH2 TRP A 37 -0.080 -10.053 -5.496 1.00 2.84 H new ATOM 574 N ILE A 38 1.527 -5.863 2.138 1.00 1.01 N ATOM 575 CA ILE A 38 1.661 -5.549 3.558 1.00 0.99 C ATOM 576 C ILE A 38 2.365 -6.777 4.180 1.00 1.30 C ATOM 577 O ILE A 38 2.313 -7.845 3.573 1.00 2.70 O ATOM 578 CB ILE A 38 0.242 -5.411 4.193 1.00 0.95 C ATOM 579 CG1 ILE A 38 -0.731 -4.517 3.396 1.00 0.77 C ATOM 580 CG2 ILE A 38 0.356 -4.846 5.614 1.00 1.10 C ATOM 581 CD1 ILE A 38 -2.214 -4.785 3.630 1.00 1.09 C ATOM 0 H ILE A 38 0.570 -5.962 1.800 1.00 1.01 H new ATOM 0 HA ILE A 38 2.210 -4.622 3.722 1.00 0.99 H new ATOM 0 HB ILE A 38 -0.172 -6.419 4.189 1.00 0.95 H new ATOM 0 HG12 ILE A 38 -0.525 -3.476 3.644 1.00 0.77 H new ATOM 0 HG13 ILE A 38 -0.521 -4.640 2.333 1.00 0.77 H new ATOM 0 HG21 ILE A 38 -0.639 -4.753 6.049 1.00 1.10 H new ATOM 0 HG22 ILE A 38 0.958 -5.518 6.225 1.00 1.10 H new ATOM 0 HG23 ILE A 38 0.830 -3.865 5.579 1.00 1.10 H new ATOM 0 HD11 ILE A 38 -2.807 -4.102 3.022 1.00 1.09 H new ATOM 0 HD12 ILE A 38 -2.446 -5.813 3.353 1.00 1.09 H new ATOM 0 HD13 ILE A 38 -2.450 -4.631 4.683 1.00 1.09 H new ATOM 593 N CYS A 39 2.973 -6.700 5.370 1.00 0.86 N ATOM 594 CA CYS A 39 3.441 -7.911 6.076 1.00 0.85 C ATOM 595 C CYS A 39 2.631 -8.059 7.376 1.00 0.98 C ATOM 596 O CYS A 39 2.152 -7.050 7.894 1.00 1.25 O ATOM 597 CB CYS A 39 4.961 -7.847 6.286 1.00 1.18 C ATOM 598 SG CYS A 39 5.976 -9.337 6.333 1.00 1.76 S ATOM 0 H CYS A 39 3.153 -5.826 5.864 1.00 0.86 H new ATOM 0 HA CYS A 39 3.269 -8.810 5.484 1.00 0.85 H new ATOM 0 HB2 CYS A 39 5.363 -7.216 5.493 1.00 1.18 H new ATOM 0 HB3 CYS A 39 5.128 -7.322 7.226 1.00 1.18 H new ATOM 603 N PRO A 40 2.385 -9.279 7.877 1.00 1.08 N ATOM 604 CA PRO A 40 1.345 -9.566 8.866 1.00 1.27 C ATOM 605 C PRO A 40 1.790 -9.399 10.320 1.00 1.21 C ATOM 606 O PRO A 40 1.018 -9.596 11.260 1.00 1.44 O ATOM 607 CB PRO A 40 1.021 -11.029 8.631 1.00 1.78 C ATOM 608 CG PRO A 40 2.344 -11.641 8.193 1.00 1.76 C ATOM 609 CD PRO A 40 3.006 -10.508 7.419 1.00 1.24 C ATOM 0 HA PRO A 40 0.515 -8.871 8.740 1.00 1.27 H new ATOM 0 HB2 PRO A 40 0.644 -11.503 9.537 1.00 1.78 H new ATOM 0 HB3 PRO A 40 0.254 -11.149 7.865 1.00 1.78 H new ATOM 0 HG2 PRO A 40 2.946 -11.953 9.046 1.00 1.76 H new ATOM 0 HG3 PRO A 40 2.194 -12.522 7.569 1.00 1.76 H new ATOM 0 HD2 PRO A 40 4.081 -10.491 7.600 1.00 1.24 H new ATOM 0 HD3 PRO A 40 2.866 -10.637 6.346 1.00 1.24 H new ATOM 617 N GLU A 41 3.069 -9.127 10.515 1.00 1.31 N ATOM 618 CA GLU A 41 3.602 -8.673 11.792 1.00 1.63 C ATOM 619 C GLU A 41 2.766 -7.480 12.278 1.00 1.60 C ATOM 620 O GLU A 41 2.217 -7.500 13.378 1.00 1.92 O ATOM 621 CB GLU A 41 5.094 -8.325 11.646 1.00 1.82 C ATOM 622 CG GLU A 41 5.915 -8.859 12.813 1.00 2.71 C ATOM 623 CD GLU A 41 5.558 -8.155 14.104 1.00 2.43 C ATOM 624 OE1 GLU A 41 5.815 -6.932 14.181 1.00 2.73 O ATOM 625 OE2 GLU A 41 5.055 -8.853 15.006 1.00 3.37 O ATOM 0 H GLU A 41 3.776 -9.215 9.785 1.00 1.31 H new ATOM 0 HA GLU A 41 3.534 -9.463 12.540 1.00 1.63 H new ATOM 0 HB2 GLU A 41 5.475 -8.741 10.713 1.00 1.82 H new ATOM 0 HB3 GLU A 41 5.211 -7.243 11.584 1.00 1.82 H new ATOM 0 HG2 GLU A 41 5.744 -9.930 12.921 1.00 2.71 H new ATOM 0 HG3 GLU A 41 6.977 -8.725 12.605 1.00 2.71 H new ATOM 632 N ASP A 42 2.626 -6.466 11.427 1.00 1.39 N ATOM 633 CA ASP A 42 1.683 -5.364 11.603 1.00 1.43 C ATOM 634 C ASP A 42 0.274 -5.831 11.267 1.00 1.73 C ATOM 635 O ASP A 42 0.029 -7.001 10.973 1.00 3.23 O ATOM 636 CB ASP A 42 2.053 -4.236 10.645 1.00 1.37 C ATOM 637 CG ASP A 42 3.435 -3.710 10.874 1.00 2.18 C ATOM 638 OD1 ASP A 42 3.681 -3.171 11.972 1.00 2.65 O ATOM 639 OD2 ASP A 42 4.243 -3.849 9.938 1.00 3.47 O ATOM 0 H ASP A 42 3.180 -6.386 10.574 1.00 1.39 H new ATOM 0 HA ASP A 42 1.723 -5.021 12.637 1.00 1.43 H new ATOM 0 HB2 ASP A 42 1.971 -4.595 9.619 1.00 1.37 H new ATOM 0 HB3 ASP A 42 1.337 -3.422 10.756 1.00 1.37 H new ATOM 644 N HIS A 43 -0.651 -4.878 11.219 1.00 1.32 N ATOM 645 CA HIS A 43 -1.879 -5.057 10.475 1.00 1.35 C ATOM 646 C HIS A 43 -2.519 -3.712 10.194 1.00 1.47 C ATOM 647 O HIS A 43 -2.985 -3.500 9.083 1.00 2.73 O ATOM 648 CB HIS A 43 -2.854 -5.976 11.215 1.00 1.67 C ATOM 649 CG HIS A 43 -3.619 -6.949 10.347 1.00 1.80 C ATOM 650 ND1 HIS A 43 -4.725 -7.649 10.773 1.00 2.41 N ATOM 651 CD2 HIS A 43 -3.275 -7.435 9.106 1.00 1.88 C ATOM 652 CE1 HIS A 43 -5.035 -8.547 9.825 1.00 2.78 C ATOM 653 NE2 HIS A 43 -4.185 -8.448 8.788 1.00 2.57 N ATOM 0 H HIS A 43 -0.568 -3.976 11.688 1.00 1.32 H new ATOM 0 HA HIS A 43 -1.633 -5.536 9.527 1.00 1.35 H new ATOM 0 HB2 HIS A 43 -2.297 -6.543 11.961 1.00 1.67 H new ATOM 0 HB3 HIS A 43 -3.571 -5.357 11.755 1.00 1.67 H new ATOM 0 HD2 HIS A 43 -2.454 -7.096 8.491 1.00 1.88 H new ATOM 0 HE1 HIS A 43 -5.852 -9.250 9.886 1.00 2.78 H new ATOM 0 HE2 HIS A 43 -4.201 -9.005 7.934 1.00 2.57 H new ATOM 661 N THR A 44 -2.576 -2.837 11.203 1.00 1.45 N ATOM 662 CA THR A 44 -3.198 -1.518 11.162 1.00 1.43 C ATOM 663 C THR A 44 -4.628 -1.576 10.605 1.00 1.52 C ATOM 664 O THR A 44 -5.100 -0.632 9.963 1.00 1.65 O ATOM 665 CB THR A 44 -2.273 -0.516 10.453 1.00 1.37 C ATOM 666 OG1 THR A 44 -2.840 0.776 10.482 1.00 1.62 O ATOM 667 CG2 THR A 44 -1.991 -0.847 8.995 1.00 1.19 C ATOM 0 H THR A 44 -2.168 -3.044 12.115 1.00 1.45 H new ATOM 0 HA THR A 44 -3.322 -1.147 12.179 1.00 1.43 H new ATOM 0 HB THR A 44 -1.332 -0.569 11.001 1.00 1.37 H new ATOM 0 HG1 THR A 44 -3.794 0.720 10.264 1.00 1.62 H new ATOM 0 HG21 THR A 44 -1.331 -0.090 8.571 1.00 1.19 H new ATOM 0 HG22 THR A 44 -1.512 -1.824 8.930 1.00 1.19 H new ATOM 0 HG23 THR A 44 -2.928 -0.865 8.438 1.00 1.19 H new ATOM 675 N GLY A 45 -5.315 -2.695 10.838 1.00 1.66 N ATOM 676 CA GLY A 45 -6.605 -3.013 10.256 1.00 1.86 C ATOM 677 C GLY A 45 -6.650 -2.782 8.741 1.00 1.89 C ATOM 678 O GLY A 45 -7.720 -2.503 8.203 1.00 2.45 O ATOM 0 H GLY A 45 -4.970 -3.426 11.460 1.00 1.66 H new ATOM 0 HA2 GLY A 45 -6.846 -4.055 10.467 1.00 1.86 H new ATOM 0 HA3 GLY A 45 -7.373 -2.405 10.734 1.00 1.86 H new ATOM 682 N ALA A 46 -5.495 -2.904 8.081 1.00 1.67 N ATOM 683 CA ALA A 46 -5.184 -2.684 6.680 1.00 1.71 C ATOM 684 C ALA A 46 -5.988 -1.544 6.033 1.00 1.66 C ATOM 685 O ALA A 46 -7.166 -1.674 5.682 1.00 2.39 O ATOM 686 CB ALA A 46 -5.131 -4.008 5.922 1.00 2.27 C ATOM 0 H ALA A 46 -4.658 -3.196 8.586 1.00 1.67 H new ATOM 0 HA ALA A 46 -4.172 -2.284 6.611 1.00 1.71 H new ATOM 0 HB1 ALA A 46 -4.897 -3.818 4.875 1.00 2.27 H new ATOM 0 HB2 ALA A 46 -4.361 -4.646 6.357 1.00 2.27 H new ATOM 0 HB3 ALA A 46 -6.098 -4.507 5.993 1.00 2.27 H new ATOM 692 N ASP A 47 -5.292 -0.415 5.903 1.00 2.15 N ATOM 693 CA ASP A 47 -5.697 0.905 5.476 1.00 3.18 C ATOM 694 C ASP A 47 -4.812 1.208 4.255 1.00 3.27 C ATOM 695 O ASP A 47 -3.661 1.603 4.429 1.00 4.70 O ATOM 696 CB ASP A 47 -5.408 1.826 6.680 1.00 4.39 C ATOM 697 CG ASP A 47 -5.767 3.280 6.467 1.00 5.74 C ATOM 698 OD1 ASP A 47 -6.973 3.534 6.288 1.00 5.65 O ATOM 699 OD2 ASP A 47 -4.871 4.144 6.566 1.00 7.21 O ATOM 0 H ASP A 47 -4.297 -0.417 6.128 1.00 2.15 H new ATOM 0 HA ASP A 47 -6.743 1.025 5.193 1.00 3.18 H new ATOM 0 HB2 ASP A 47 -5.958 1.454 7.545 1.00 4.39 H new ATOM 0 HB3 ASP A 47 -4.348 1.760 6.924 1.00 4.39 H new ATOM 704 N TYR A 48 -5.270 0.920 3.034 1.00 1.99 N ATOM 705 CA TYR A 48 -4.475 1.006 1.804 1.00 1.79 C ATOM 706 C TYR A 48 -5.364 1.105 0.563 1.00 1.57 C ATOM 707 O TYR A 48 -6.463 0.552 0.530 1.00 1.64 O ATOM 708 CB TYR A 48 -3.592 -0.228 1.630 1.00 1.48 C ATOM 709 CG TYR A 48 -4.366 -1.525 1.619 1.00 2.18 C ATOM 710 CD1 TYR A 48 -4.855 -2.032 2.831 1.00 3.51 C ATOM 711 CD2 TYR A 48 -4.817 -2.072 0.404 1.00 3.13 C ATOM 712 CE1 TYR A 48 -5.892 -2.973 2.826 1.00 4.71 C ATOM 713 CE2 TYR A 48 -5.739 -3.127 0.409 1.00 4.64 C ATOM 714 CZ TYR A 48 -6.288 -3.558 1.623 1.00 5.15 C ATOM 715 OH TYR A 48 -7.054 -4.688 1.655 1.00 6.75 O ATOM 0 H TYR A 48 -6.228 0.613 2.868 1.00 1.99 H new ATOM 0 HA TYR A 48 -3.865 1.904 1.901 1.00 1.79 H new ATOM 0 HB2 TYR A 48 -3.035 -0.138 0.697 1.00 1.48 H new ATOM 0 HB3 TYR A 48 -2.860 -0.258 2.437 1.00 1.48 H new ATOM 0 HD1 TYR A 48 -4.433 -1.697 3.767 1.00 3.51 H new ATOM 0 HD2 TYR A 48 -4.452 -1.678 -0.533 1.00 3.13 H new ATOM 0 HE1 TYR A 48 -6.383 -3.245 3.749 1.00 4.71 H new ATOM 0 HE2 TYR A 48 -6.024 -3.604 -0.517 1.00 4.64 H new ATOM 0 HH TYR A 48 -6.809 -5.271 0.906 1.00 6.75 H new ATOM 725 N TYR A 49 -4.883 1.767 -0.490 1.00 1.39 N ATOM 726 CA TYR A 49 -5.573 1.747 -1.775 1.00 1.15 C ATOM 727 C TYR A 49 -5.316 0.409 -2.459 1.00 1.02 C ATOM 728 O TYR A 49 -4.184 -0.073 -2.470 1.00 1.01 O ATOM 729 CB TYR A 49 -5.123 2.906 -2.670 1.00 0.92 C ATOM 730 CG TYR A 49 -5.706 4.256 -2.306 1.00 0.77 C ATOM 731 CD1 TYR A 49 -7.099 4.424 -2.186 1.00 0.88 C ATOM 732 CD2 TYR A 49 -4.858 5.358 -2.107 1.00 1.17 C ATOM 733 CE1 TYR A 49 -7.619 5.630 -1.690 1.00 0.95 C ATOM 734 CE2 TYR A 49 -5.398 6.603 -1.746 1.00 1.39 C ATOM 735 CZ TYR A 49 -6.759 6.705 -1.431 1.00 1.04 C ATOM 736 OH TYR A 49 -7.204 7.826 -0.806 1.00 1.30 O ATOM 0 H TYR A 49 -4.025 2.319 -0.477 1.00 1.39 H new ATOM 0 HA TYR A 49 -6.642 1.870 -1.601 1.00 1.15 H new ATOM 0 HB2 TYR A 49 -4.036 2.974 -2.633 1.00 0.92 H new ATOM 0 HB3 TYR A 49 -5.393 2.676 -3.701 1.00 0.92 H new ATOM 0 HD1 TYR A 49 -7.767 3.626 -2.475 1.00 0.88 H new ATOM 0 HD2 TYR A 49 -3.791 5.248 -2.232 1.00 1.17 H new ATOM 0 HE1 TYR A 49 -8.679 5.729 -1.509 1.00 0.95 H new ATOM 0 HE2 TYR A 49 -4.766 7.478 -1.711 1.00 1.39 H new ATOM 0 HH TYR A 49 -7.547 7.591 0.081 1.00 1.30 H new ATOM 746 N SER A 50 -6.374 -0.187 -3.003 1.00 1.02 N ATOM 747 CA SER A 50 -6.358 -1.539 -3.519 1.00 0.96 C ATOM 748 C SER A 50 -5.680 -1.657 -4.885 1.00 1.02 C ATOM 749 O SER A 50 -4.907 -2.592 -5.076 1.00 1.41 O ATOM 750 CB SER A 50 -7.791 -2.075 -3.533 1.00 1.09 C ATOM 751 OG SER A 50 -8.717 -1.023 -3.787 1.00 1.33 O ATOM 0 H SER A 50 -7.280 0.271 -3.096 1.00 1.02 H new ATOM 0 HA SER A 50 -5.747 -2.153 -2.858 1.00 0.96 H new ATOM 0 HB2 SER A 50 -7.889 -2.846 -4.297 1.00 1.09 H new ATOM 0 HB3 SER A 50 -8.019 -2.544 -2.576 1.00 1.09 H new ATOM 0 HG SER A 50 -8.521 -0.618 -4.658 1.00 1.33 H new ATOM 757 N SER A 51 -5.987 -0.786 -5.855 1.00 0.85 N ATOM 758 CA SER A 51 -5.398 -0.891 -7.192 1.00 0.96 C ATOM 759 C SER A 51 -4.325 0.175 -7.419 1.00 0.89 C ATOM 760 O SER A 51 -4.237 1.156 -6.676 1.00 0.95 O ATOM 761 CB SER A 51 -6.481 -0.883 -8.282 1.00 1.17 C ATOM 762 OG SER A 51 -6.851 0.412 -8.731 1.00 1.65 O ATOM 0 H SER A 51 -6.635 -0.007 -5.739 1.00 0.85 H new ATOM 0 HA SER A 51 -4.893 -1.855 -7.260 1.00 0.96 H new ATOM 0 HB2 SER A 51 -6.126 -1.462 -9.134 1.00 1.17 H new ATOM 0 HB3 SER A 51 -7.368 -1.389 -7.900 1.00 1.17 H new ATOM 0 HG SER A 51 -7.541 0.334 -9.423 1.00 1.65 H new ATOM 768 N TYR A 52 -3.536 0.021 -8.487 1.00 0.86 N ATOM 769 CA TYR A 52 -2.583 1.047 -8.874 1.00 0.83 C ATOM 770 C TYR A 52 -3.362 2.305 -9.213 1.00 0.74 C ATOM 771 O TYR A 52 -3.081 3.380 -8.694 1.00 0.66 O ATOM 772 CB TYR A 52 -1.713 0.597 -10.061 1.00 0.97 C ATOM 773 CG TYR A 52 -0.585 1.567 -10.371 1.00 1.00 C ATOM 774 CD1 TYR A 52 -0.839 2.779 -11.040 1.00 1.06 C ATOM 775 CD2 TYR A 52 0.681 1.357 -9.799 1.00 1.12 C ATOM 776 CE1 TYR A 52 0.092 3.830 -10.960 1.00 1.25 C ATOM 777 CE2 TYR A 52 1.589 2.416 -9.683 1.00 1.13 C ATOM 778 CZ TYR A 52 1.263 3.675 -10.202 1.00 1.28 C ATOM 779 OH TYR A 52 2.035 4.749 -9.870 1.00 1.81 O ATOM 0 H TYR A 52 -3.543 -0.801 -9.091 1.00 0.86 H new ATOM 0 HA TYR A 52 -1.898 1.240 -8.048 1.00 0.83 H new ATOM 0 HB2 TYR A 52 -1.292 -0.385 -9.844 1.00 0.97 H new ATOM 0 HB3 TYR A 52 -2.342 0.486 -10.944 1.00 0.97 H new ATOM 0 HD1 TYR A 52 -1.746 2.902 -11.613 1.00 1.06 H new ATOM 0 HD2 TYR A 52 0.955 0.373 -9.447 1.00 1.12 H new ATOM 0 HE1 TYR A 52 -0.094 4.757 -11.482 1.00 1.25 H new ATOM 0 HE2 TYR A 52 2.540 2.262 -9.194 1.00 1.13 H new ATOM 0 HH TYR A 52 1.611 5.570 -10.197 1.00 1.81 H new ATOM 789 N ARG A 53 -4.343 2.168 -10.104 1.00 0.83 N ATOM 790 CA ARG A 53 -5.137 3.300 -10.539 1.00 0.89 C ATOM 791 C ARG A 53 -5.816 3.970 -9.350 1.00 0.84 C ATOM 792 O ARG A 53 -5.943 5.188 -9.338 1.00 0.89 O ATOM 793 CB ARG A 53 -6.135 2.879 -11.609 1.00 1.15 C ATOM 794 CG ARG A 53 -6.742 4.136 -12.239 1.00 1.50 C ATOM 795 CD ARG A 53 -7.636 3.765 -13.415 1.00 2.43 C ATOM 796 NE ARG A 53 -6.899 3.199 -14.556 1.00 3.18 N ATOM 797 CZ ARG A 53 -6.111 3.875 -15.405 1.00 4.45 C ATOM 798 NH1 ARG A 53 -5.918 5.184 -15.243 1.00 5.27 N ATOM 799 NH2 ARG A 53 -5.512 3.228 -16.399 1.00 5.64 N ATOM 0 H ARG A 53 -4.602 1.281 -10.535 1.00 0.83 H new ATOM 0 HA ARG A 53 -4.475 4.039 -10.990 1.00 0.89 H new ATOM 0 HB2 ARG A 53 -5.640 2.276 -12.371 1.00 1.15 H new ATOM 0 HB3 ARG A 53 -6.918 2.260 -11.172 1.00 1.15 H new ATOM 0 HG2 ARG A 53 -7.320 4.681 -11.493 1.00 1.50 H new ATOM 0 HG3 ARG A 53 -5.947 4.802 -12.575 1.00 1.50 H new ATOM 0 HD2 ARG A 53 -8.382 3.044 -13.081 1.00 2.43 H new ATOM 0 HD3 ARG A 53 -8.176 4.653 -13.745 1.00 2.43 H new ATOM 0 HE ARG A 53 -6.997 2.196 -14.717 1.00 3.18 H new ATOM 0 HH11 ARG A 53 -6.370 5.675 -14.471 1.00 5.27 H new ATOM 0 HH12 ARG A 53 -5.318 5.695 -15.891 1.00 5.27 H new ATOM 0 HH21 ARG A 53 -5.653 2.224 -16.512 1.00 5.64 H new ATOM 0 HH22 ARG A 53 -4.911 3.735 -17.049 1.00 5.64 H new ATOM 813 N ASP A 54 -6.284 3.196 -8.369 1.00 0.87 N ATOM 814 CA ASP A 54 -6.895 3.753 -7.168 1.00 0.95 C ATOM 815 C ASP A 54 -5.924 4.712 -6.513 1.00 0.71 C ATOM 816 O ASP A 54 -6.230 5.892 -6.368 1.00 0.77 O ATOM 817 CB ASP A 54 -7.262 2.674 -6.136 1.00 1.22 C ATOM 818 CG ASP A 54 -8.365 1.723 -6.528 1.00 2.03 C ATOM 819 OD1 ASP A 54 -8.912 1.841 -7.646 1.00 2.28 O ATOM 820 OD2 ASP A 54 -8.608 0.801 -5.722 1.00 3.30 O ATOM 0 H ASP A 54 -6.250 2.177 -8.386 1.00 0.87 H new ATOM 0 HA ASP A 54 -7.811 4.255 -7.480 1.00 0.95 H new ATOM 0 HB2 ASP A 54 -6.368 2.090 -5.919 1.00 1.22 H new ATOM 0 HB3 ASP A 54 -7.551 3.171 -5.210 1.00 1.22 H new ATOM 825 N CYS A 55 -4.755 4.212 -6.117 1.00 0.55 N ATOM 826 CA CYS A 55 -3.784 5.053 -5.433 1.00 0.41 C ATOM 827 C CYS A 55 -3.424 6.242 -6.292 1.00 0.44 C ATOM 828 O CYS A 55 -3.467 7.388 -5.853 1.00 0.56 O ATOM 829 CB CYS A 55 -2.547 4.235 -5.075 1.00 0.38 C ATOM 830 SG CYS A 55 -1.297 5.103 -4.101 1.00 0.52 S ATOM 0 H CYS A 55 -4.463 3.245 -6.256 1.00 0.55 H new ATOM 0 HA CYS A 55 -4.223 5.429 -4.509 1.00 0.41 H new ATOM 0 HB2 CYS A 55 -2.865 3.351 -4.522 1.00 0.38 H new ATOM 0 HB3 CYS A 55 -2.085 3.884 -5.998 1.00 0.38 H new ATOM 835 N PHE A 56 -3.112 5.956 -7.546 1.00 0.49 N ATOM 836 CA PHE A 56 -2.615 6.947 -8.465 1.00 0.58 C ATOM 837 C PHE A 56 -3.652 8.056 -8.612 1.00 0.74 C ATOM 838 O PHE A 56 -3.316 9.230 -8.572 1.00 0.89 O ATOM 839 CB PHE A 56 -2.317 6.273 -9.802 1.00 0.65 C ATOM 840 CG PHE A 56 -1.386 7.056 -10.697 1.00 0.75 C ATOM 841 CD1 PHE A 56 -0.063 7.240 -10.251 1.00 0.82 C ATOM 842 CD2 PHE A 56 -1.687 7.201 -12.063 1.00 1.49 C ATOM 843 CE1 PHE A 56 0.972 7.429 -11.174 1.00 0.99 C ATOM 844 CE2 PHE A 56 -0.646 7.372 -12.990 1.00 2.06 C ATOM 845 CZ PHE A 56 0.685 7.394 -12.544 1.00 1.76 C ATOM 0 H PHE A 56 -3.200 5.023 -7.949 1.00 0.49 H new ATOM 0 HA PHE A 56 -1.693 7.394 -8.094 1.00 0.58 H new ATOM 0 HB2 PHE A 56 -1.881 5.292 -9.612 1.00 0.65 H new ATOM 0 HB3 PHE A 56 -3.256 6.107 -10.330 1.00 0.65 H new ATOM 0 HD1 PHE A 56 0.154 7.235 -9.193 1.00 0.82 H new ATOM 0 HD2 PHE A 56 -2.714 7.181 -12.398 1.00 1.49 H new ATOM 0 HE1 PHE A 56 1.982 7.600 -10.833 1.00 0.99 H new ATOM 0 HE2 PHE A 56 -0.868 7.486 -14.041 1.00 2.06 H new ATOM 0 HZ PHE A 56 1.492 7.384 -13.262 1.00 1.76 H new ATOM 855 N ASN A 57 -4.933 7.718 -8.748 1.00 0.83 N ATOM 856 CA ASN A 57 -5.929 8.753 -8.961 1.00 1.02 C ATOM 857 C ASN A 57 -6.261 9.446 -7.658 1.00 1.02 C ATOM 858 O ASN A 57 -6.392 10.667 -7.629 1.00 1.09 O ATOM 859 CB ASN A 57 -7.205 8.183 -9.583 1.00 1.22 C ATOM 860 CG ASN A 57 -7.073 7.938 -11.078 1.00 1.64 C ATOM 861 OD1 ASN A 57 -6.171 8.450 -11.741 1.00 2.53 O ATOM 862 ND2 ASN A 57 -8.013 7.207 -11.654 1.00 2.22 N ATOM 0 H ASN A 57 -5.293 6.764 -8.715 1.00 0.83 H new ATOM 0 HA ASN A 57 -5.504 9.478 -9.656 1.00 1.02 H new ATOM 0 HB2 ASN A 57 -7.458 7.246 -9.087 1.00 1.22 H new ATOM 0 HB3 ASN A 57 -8.030 8.872 -9.404 1.00 1.22 H new ATOM 0 HD21 ASN A 57 -7.998 7.060 -12.663 1.00 2.22 H new ATOM 0 HD22 ASN A 57 -8.753 6.790 -11.089 1.00 2.22 H new ATOM 869 N ALA A 58 -6.407 8.691 -6.576 1.00 1.05 N ATOM 870 CA ALA A 58 -6.817 9.249 -5.302 1.00 1.16 C ATOM 871 C ALA A 58 -5.697 10.068 -4.657 1.00 1.17 C ATOM 872 O ALA A 58 -5.931 10.676 -3.617 1.00 1.48 O ATOM 873 CB ALA A 58 -7.264 8.118 -4.374 1.00 1.27 C ATOM 0 H ALA A 58 -6.245 7.684 -6.560 1.00 1.05 H new ATOM 0 HA ALA A 58 -7.651 9.929 -5.475 1.00 1.16 H new ATOM 0 HB1 ALA A 58 -7.573 8.535 -3.415 1.00 1.27 H new ATOM 0 HB2 ALA A 58 -8.102 7.587 -4.825 1.00 1.27 H new ATOM 0 HB3 ALA A 58 -6.436 7.426 -4.219 1.00 1.27 H new ATOM 879 N CYS A 59 -4.483 10.065 -5.218 1.00 1.02 N ATOM 880 CA CYS A 59 -3.333 10.696 -4.574 1.00 1.05 C ATOM 881 C CYS A 59 -2.386 11.433 -5.509 1.00 1.08 C ATOM 882 O CYS A 59 -1.768 12.408 -5.081 1.00 1.33 O ATOM 883 CB CYS A 59 -2.544 9.603 -3.886 1.00 1.10 C ATOM 884 SG CYS A 59 -1.144 10.145 -2.905 1.00 1.63 S ATOM 0 H CYS A 59 -4.274 9.631 -6.117 1.00 1.02 H new ATOM 0 HA CYS A 59 -3.735 11.450 -3.897 1.00 1.05 H new ATOM 0 HB2 CYS A 59 -3.221 9.045 -3.240 1.00 1.10 H new ATOM 0 HB3 CYS A 59 -2.184 8.909 -4.645 1.00 1.10 H new ATOM 889 N ILE A 60 -2.213 10.938 -6.732 1.00 0.98 N ATOM 890 CA ILE A 60 -1.224 11.426 -7.681 1.00 1.05 C ATOM 891 C ILE A 60 -2.011 12.109 -8.805 1.00 1.43 C ATOM 892 O ILE A 60 -1.349 12.697 -9.680 1.00 2.24 O ATOM 893 CB ILE A 60 -0.342 10.252 -8.178 1.00 0.97 C ATOM 894 CG1 ILE A 60 0.119 9.314 -7.041 1.00 0.94 C ATOM 895 CG2 ILE A 60 0.878 10.697 -9.000 1.00 1.14 C ATOM 896 CD1 ILE A 60 0.995 9.958 -5.961 1.00 1.17 C ATOM 0 H ILE A 60 -2.772 10.167 -7.097 1.00 0.98 H new ATOM 0 HA ILE A 60 -0.533 12.142 -7.236 1.00 1.05 H new ATOM 0 HB ILE A 60 -1.005 9.695 -8.840 1.00 0.97 H new ATOM 0 HG12 ILE A 60 -0.765 8.892 -6.562 1.00 0.94 H new ATOM 0 HG13 ILE A 60 0.670 8.483 -7.482 1.00 0.94 H new ATOM 0 HG21 ILE A 60 1.446 9.820 -9.312 1.00 1.14 H new ATOM 0 HG22 ILE A 60 0.543 11.245 -9.881 1.00 1.14 H new ATOM 0 HG23 ILE A 60 1.512 11.342 -8.391 1.00 1.14 H new ATOM 0 HD11 ILE A 60 1.260 9.210 -5.214 1.00 1.17 H new ATOM 0 HD12 ILE A 60 1.903 10.353 -6.417 1.00 1.17 H new ATOM 0 HD13 ILE A 60 0.446 10.769 -5.483 1.00 1.17 H new