USER MOD reduce.3.24.130724 H: found=0, std=0, add=404, rem=0, adj=12 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 -122:sc= 0.21 USER MOD Set 1.2: A 48 TYR OH : rot -13:sc= 0.203 USER MOD Single : A 7 LYS NZ :NH3+ 148:sc= -1.2 (180deg=-3.96!) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= 0.714 K(o=0.71,f=-0.12) USER MOD Single : A 25 TYR OH : rot 30:sc= 0 USER MOD Single : A 28 ASN : amide:sc= 1.21 K(o=1.2,f=-0.94) USER MOD Single : A 30 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00568) USER MOD Single : A 35 SER OG : rot 180:sc= -0.0123 USER MOD Single : A 43 HIS : no HE2:sc= -1.13 K(o=-1.1,f=-3.8) USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 SER OG : rot 180:sc= 0.00165 USER MOD Single : A 51 SER OG : rot 95:sc= 1.16 USER MOD Single : A 52 TYR OH : rot 180:sc= 0.388 USER MOD Single : A 57 ASN : amide:sc= 0 K(o=0,f=-0.57) USER MOD ----------------------------------------------------------------- ATOM 36 N ARG A 3 -3.919 8.992 7.765 1.00 3.36 N ATOM 37 CA ARG A 3 -2.982 9.071 6.661 1.00 2.95 C ATOM 38 C ARG A 3 -3.044 7.752 5.895 1.00 2.40 C ATOM 39 O ARG A 3 -2.180 6.892 6.030 1.00 2.58 O ATOM 40 CB ARG A 3 -1.603 9.385 7.257 1.00 4.28 C ATOM 41 CG ARG A 3 -0.514 9.616 6.209 1.00 5.04 C ATOM 42 CD ARG A 3 0.623 10.467 6.795 1.00 6.45 C ATOM 43 NE ARG A 3 0.283 11.900 6.760 1.00 6.95 N ATOM 44 CZ ARG A 3 0.935 12.869 7.423 1.00 8.33 C ATOM 45 NH1 ARG A 3 1.967 12.594 8.223 1.00 9.36 N ATOM 46 NH2 ARG A 3 0.571 14.141 7.292 1.00 9.01 N ATOM 0 HA ARG A 3 -3.216 9.859 5.946 1.00 2.95 H new ATOM 0 HB2 ARG A 3 -1.683 10.272 7.885 1.00 4.28 H new ATOM 0 HB3 ARG A 3 -1.302 8.562 7.905 1.00 4.28 H new ATOM 0 HG2 ARG A 3 -0.121 8.659 5.867 1.00 5.04 H new ATOM 0 HG3 ARG A 3 -0.939 10.115 5.338 1.00 5.04 H new ATOM 0 HD2 ARG A 3 0.818 10.161 7.823 1.00 6.45 H new ATOM 0 HD3 ARG A 3 1.540 10.293 6.231 1.00 6.45 H new ATOM 0 HE ARG A 3 -0.512 12.179 6.185 1.00 6.95 H new ATOM 0 HH11 ARG A 3 2.277 11.630 8.342 1.00 9.36 H new ATOM 0 HH12 ARG A 3 2.446 13.348 8.716 1.00 9.36 H new ATOM 0 HH21 ARG A 3 -0.210 14.388 6.684 1.00 9.01 H new ATOM 0 HH22 ARG A 3 1.072 14.870 7.800 1.00 9.01 H new ATOM 60 N LEU A 4 -4.054 7.626 5.033 1.00 2.10 N ATOM 61 CA LEU A 4 -4.313 6.413 4.272 1.00 1.85 C ATOM 62 C LEU A 4 -3.764 6.498 2.849 1.00 1.71 C ATOM 63 O LEU A 4 -3.927 5.561 2.073 1.00 2.29 O ATOM 64 CB LEU A 4 -5.814 6.094 4.267 1.00 2.39 C ATOM 65 CG LEU A 4 -6.404 5.771 5.644 1.00 2.74 C ATOM 66 CD1 LEU A 4 -7.867 5.358 5.471 1.00 3.17 C ATOM 67 CD2 LEU A 4 -5.682 4.596 6.306 1.00 2.51 C ATOM 0 H LEU A 4 -4.720 8.375 4.845 1.00 2.10 H new ATOM 0 HA LEU A 4 -3.785 5.597 4.765 1.00 1.85 H new ATOM 0 HB2 LEU A 4 -6.351 6.944 3.847 1.00 2.39 H new ATOM 0 HB3 LEU A 4 -5.990 5.247 3.604 1.00 2.39 H new ATOM 0 HG LEU A 4 -6.297 6.660 6.266 1.00 2.74 H new ATOM 0 HD11 LEU A 4 -8.297 5.126 6.445 1.00 3.17 H new ATOM 0 HD12 LEU A 4 -8.424 6.176 5.014 1.00 3.17 H new ATOM 0 HD13 LEU A 4 -7.923 4.478 4.830 1.00 3.17 H new ATOM 0 HD21 LEU A 4 -6.128 4.397 7.280 1.00 2.51 H new ATOM 0 HD22 LEU A 4 -5.775 3.711 5.677 1.00 2.51 H new ATOM 0 HD23 LEU A 4 -4.628 4.842 6.433 1.00 2.51 H new ATOM 79 N CYS A 5 -3.121 7.605 2.484 1.00 1.70 N ATOM 80 CA CYS A 5 -2.348 7.684 1.254 1.00 1.53 C ATOM 81 C CYS A 5 -0.922 7.177 1.485 1.00 1.06 C ATOM 82 O CYS A 5 -0.368 6.461 0.654 1.00 1.05 O ATOM 83 CB CYS A 5 -2.392 9.112 0.717 1.00 1.86 C ATOM 84 SG CYS A 5 -1.278 9.340 -0.681 1.00 1.78 S ATOM 0 H CYS A 5 -3.123 8.466 3.031 1.00 1.70 H new ATOM 0 HA CYS A 5 -2.785 7.036 0.495 1.00 1.53 H new ATOM 0 HB2 CYS A 5 -3.410 9.354 0.413 1.00 1.86 H new ATOM 0 HB3 CYS A 5 -2.123 9.807 1.512 1.00 1.86 H new ATOM 89 N ILE A 6 -0.334 7.523 2.634 1.00 1.23 N ATOM 90 CA ILE A 6 1.055 7.249 2.961 1.00 1.38 C ATOM 91 C ILE A 6 1.175 6.252 4.112 1.00 1.48 C ATOM 92 O ILE A 6 1.084 6.629 5.280 1.00 1.84 O ATOM 93 CB ILE A 6 1.751 8.553 3.372 1.00 1.90 C ATOM 94 CG1 ILE A 6 1.387 9.719 2.447 1.00 2.14 C ATOM 95 CG2 ILE A 6 3.264 8.277 3.430 1.00 2.45 C ATOM 96 CD1 ILE A 6 1.748 11.031 3.127 1.00 2.67 C ATOM 0 H ILE A 6 -0.830 8.014 3.377 1.00 1.23 H new ATOM 0 HA ILE A 6 1.526 6.820 2.076 1.00 1.38 H new ATOM 0 HB ILE A 6 1.406 8.870 4.356 1.00 1.90 H new ATOM 0 HG12 ILE A 6 1.920 9.628 1.501 1.00 2.14 H new ATOM 0 HG13 ILE A 6 0.322 9.697 2.216 1.00 2.14 H new ATOM 0 HG21 ILE A 6 3.789 9.187 3.720 1.00 2.45 H new ATOM 0 HG22 ILE A 6 3.463 7.494 4.162 1.00 2.45 H new ATOM 0 HG23 ILE A 6 3.613 7.954 2.449 1.00 2.45 H new ATOM 0 HD11 ILE A 6 1.491 11.863 2.472 1.00 2.67 H new ATOM 0 HD12 ILE A 6 1.195 11.121 4.062 1.00 2.67 H new ATOM 0 HD13 ILE A 6 2.818 11.051 3.335 1.00 2.67 H new ATOM 108 N LYS A 7 1.492 4.998 3.807 1.00 1.81 N ATOM 109 CA LYS A 7 1.966 4.065 4.813 1.00 1.97 C ATOM 110 C LYS A 7 3.449 4.116 5.202 1.00 2.20 C ATOM 111 O LYS A 7 3.774 4.146 6.389 1.00 2.32 O ATOM 112 CB LYS A 7 1.567 2.632 4.485 1.00 2.95 C ATOM 113 CG LYS A 7 0.950 1.927 5.698 1.00 3.70 C ATOM 114 CD LYS A 7 1.274 0.430 5.727 1.00 4.86 C ATOM 115 CE LYS A 7 2.639 0.104 6.359 1.00 4.22 C ATOM 116 NZ LYS A 7 2.636 0.448 7.799 1.00 5.53 N ATOM 0 H LYS A 7 1.428 4.607 2.867 1.00 1.81 H new ATOM 0 HA LYS A 7 1.451 4.425 5.704 1.00 1.97 H new ATOM 0 HB2 LYS A 7 0.853 2.632 3.661 1.00 2.95 H new ATOM 0 HB3 LYS A 7 2.443 2.078 4.148 1.00 2.95 H new ATOM 0 HG2 LYS A 7 1.317 2.394 6.612 1.00 3.70 H new ATOM 0 HG3 LYS A 7 -0.131 2.062 5.683 1.00 3.70 H new ATOM 0 HD2 LYS A 7 0.493 -0.091 6.281 1.00 4.86 H new ATOM 0 HD3 LYS A 7 1.254 0.043 4.708 1.00 4.86 H new ATOM 0 HE2 LYS A 7 2.862 -0.955 6.232 1.00 4.22 H new ATOM 0 HE3 LYS A 7 3.426 0.659 5.848 1.00 4.22 H new ATOM 0 HZ1 LYS A 7 3.255 -0.210 8.314 1.00 5.53 H new ATOM 0 HZ2 LYS A 7 2.983 1.420 7.924 1.00 5.53 H new ATOM 0 HZ3 LYS A 7 1.668 0.375 8.171 1.00 5.53 H new ATOM 130 N PRO A 8 4.329 3.989 4.211 1.00 3.70 N ATOM 131 CA PRO A 8 5.694 3.547 4.352 1.00 4.97 C ATOM 132 C PRO A 8 6.495 4.576 5.135 1.00 4.45 C ATOM 133 O PRO A 8 6.757 5.678 4.658 1.00 5.23 O ATOM 134 CB PRO A 8 6.200 3.313 2.925 1.00 7.18 C ATOM 135 CG PRO A 8 5.283 4.169 2.051 1.00 7.04 C ATOM 136 CD PRO A 8 3.985 4.263 2.850 1.00 4.92 C ATOM 0 HA PRO A 8 5.794 2.624 4.924 1.00 4.97 H new ATOM 0 HB2 PRO A 8 7.243 3.612 2.819 1.00 7.18 H new ATOM 0 HB3 PRO A 8 6.141 2.260 2.650 1.00 7.18 H new ATOM 0 HG2 PRO A 8 5.712 5.155 1.870 1.00 7.04 H new ATOM 0 HG3 PRO A 8 5.118 3.709 1.077 1.00 7.04 H new ATOM 0 HD2 PRO A 8 3.540 5.253 2.754 1.00 4.92 H new ATOM 0 HD3 PRO A 8 3.250 3.546 2.483 1.00 4.92 H new ATOM 144 N ARG A 9 6.861 4.203 6.358 1.00 3.86 N ATOM 145 CA ARG A 9 7.645 5.016 7.273 1.00 4.24 C ATOM 146 C ARG A 9 8.234 4.097 8.353 1.00 3.88 C ATOM 147 O ARG A 9 8.545 4.534 9.458 1.00 4.43 O ATOM 148 CB ARG A 9 6.722 6.106 7.852 1.00 4.74 C ATOM 149 CG ARG A 9 7.486 7.413 8.062 1.00 6.23 C ATOM 150 CD ARG A 9 6.535 8.547 8.452 1.00 7.11 C ATOM 151 NE ARG A 9 6.017 8.368 9.816 1.00 7.15 N ATOM 152 CZ ARG A 9 6.621 8.820 10.926 1.00 8.24 C ATOM 153 NH1 ARG A 9 7.832 9.378 10.860 1.00 9.28 N ATOM 154 NH2 ARG A 9 5.996 8.719 12.097 1.00 8.71 N ATOM 0 H ARG A 9 6.610 3.295 6.749 1.00 3.86 H new ATOM 0 HA ARG A 9 8.478 5.513 6.777 1.00 4.24 H new ATOM 0 HB2 ARG A 9 5.884 6.275 7.176 1.00 4.74 H new ATOM 0 HB3 ARG A 9 6.304 5.768 8.800 1.00 4.74 H new ATOM 0 HG2 ARG A 9 8.236 7.279 8.841 1.00 6.23 H new ATOM 0 HG3 ARG A 9 8.019 7.678 7.149 1.00 6.23 H new ATOM 0 HD2 ARG A 9 7.057 9.502 8.382 1.00 7.11 H new ATOM 0 HD3 ARG A 9 5.704 8.585 7.748 1.00 7.11 H new ATOM 0 HE ARG A 9 5.137 7.865 9.927 1.00 7.15 H new ATOM 0 HH11 ARG A 9 8.306 9.464 9.961 1.00 9.28 H new ATOM 0 HH12 ARG A 9 8.283 9.719 11.709 1.00 9.28 H new ATOM 0 HH21 ARG A 9 5.067 8.301 12.145 1.00 8.71 H new ATOM 0 HH22 ARG A 9 6.446 9.059 12.947 1.00 8.71 H new ATOM 168 N ASP A 10 8.345 2.806 8.025 1.00 3.68 N ATOM 169 CA ASP A 10 8.586 1.667 8.908 1.00 3.67 C ATOM 170 C ASP A 10 8.652 0.445 8.005 1.00 3.74 C ATOM 171 O ASP A 10 9.641 -0.275 7.974 1.00 4.80 O ATOM 172 CB ASP A 10 7.427 1.452 9.901 1.00 3.72 C ATOM 173 CG ASP A 10 7.469 2.344 11.118 1.00 4.00 C ATOM 174 OD1 ASP A 10 8.468 2.321 11.866 1.00 5.13 O ATOM 175 OD2 ASP A 10 6.469 3.058 11.347 1.00 4.07 O ATOM 0 H ASP A 10 8.261 2.509 7.053 1.00 3.68 H new ATOM 0 HA ASP A 10 9.495 1.837 9.484 1.00 3.67 H new ATOM 0 HB2 ASP A 10 6.484 1.615 9.379 1.00 3.72 H new ATOM 0 HB3 ASP A 10 7.434 0.412 10.228 1.00 3.72 H new ATOM 180 N TRP A 11 7.550 0.270 7.274 1.00 2.93 N ATOM 181 CA TRP A 11 7.218 -0.842 6.397 1.00 2.82 C ATOM 182 C TRP A 11 8.446 -1.540 5.805 1.00 2.95 C ATOM 183 O TRP A 11 9.113 -1.013 4.915 1.00 3.59 O ATOM 184 CB TRP A 11 6.265 -0.340 5.306 1.00 2.92 C ATOM 185 CG TRP A 11 5.425 -1.363 4.596 1.00 2.41 C ATOM 186 CD1 TRP A 11 5.592 -2.703 4.620 1.00 1.96 C ATOM 187 CD2 TRP A 11 4.287 -1.135 3.713 1.00 2.66 C ATOM 188 NE1 TRP A 11 4.719 -3.295 3.737 1.00 1.84 N ATOM 189 CE2 TRP A 11 3.798 -2.390 3.244 1.00 2.01 C ATOM 190 CE3 TRP A 11 3.644 0.021 3.232 1.00 3.62 C ATOM 191 CZ2 TRP A 11 2.673 -2.479 2.403 1.00 2.00 C ATOM 192 CZ3 TRP A 11 2.446 -0.076 2.505 1.00 3.68 C ATOM 193 CH2 TRP A 11 1.963 -1.319 2.106 1.00 2.75 C ATOM 0 H TRP A 11 6.805 0.967 7.285 1.00 2.93 H new ATOM 0 HA TRP A 11 6.725 -1.609 6.994 1.00 2.82 H new ATOM 0 HB2 TRP A 11 5.595 0.393 5.756 1.00 2.92 H new ATOM 0 HB3 TRP A 11 6.857 0.187 4.558 1.00 2.92 H new ATOM 0 HD1 TRP A 11 6.303 -3.230 5.239 1.00 1.96 H new ATOM 0 HE1 TRP A 11 4.748 -4.281 3.478 1.00 1.84 H new ATOM 0 HE3 TRP A 11 4.076 0.992 3.424 1.00 3.62 H new ATOM 0 HZ2 TRP A 11 2.366 -3.431 1.995 1.00 2.00 H new ATOM 0 HZ3 TRP A 11 1.896 0.819 2.254 1.00 3.68 H new ATOM 0 HH2 TRP A 11 1.032 -1.384 1.563 1.00 2.75 H new ATOM 204 N ILE A 12 8.695 -2.751 6.279 1.00 2.67 N ATOM 205 CA ILE A 12 9.766 -3.615 5.866 1.00 2.80 C ATOM 206 C ILE A 12 9.235 -4.391 4.668 1.00 2.65 C ATOM 207 O ILE A 12 8.694 -5.477 4.802 1.00 2.75 O ATOM 208 CB ILE A 12 10.194 -4.519 7.038 1.00 3.13 C ATOM 209 CG1 ILE A 12 10.518 -3.660 8.276 1.00 3.05 C ATOM 210 CG2 ILE A 12 11.427 -5.340 6.631 1.00 3.59 C ATOM 211 CD1 ILE A 12 10.938 -4.494 9.486 1.00 3.45 C ATOM 0 H ILE A 12 8.115 -3.172 7.005 1.00 2.67 H new ATOM 0 HA ILE A 12 10.665 -3.070 5.578 1.00 2.80 H new ATOM 0 HB ILE A 12 9.377 -5.197 7.285 1.00 3.13 H new ATOM 0 HG12 ILE A 12 11.317 -2.961 8.028 1.00 3.05 H new ATOM 0 HG13 ILE A 12 9.643 -3.064 8.538 1.00 3.05 H new ATOM 0 HG21 ILE A 12 11.729 -5.979 7.461 1.00 3.59 H new ATOM 0 HG22 ILE A 12 11.183 -5.958 5.767 1.00 3.59 H new ATOM 0 HG23 ILE A 12 12.245 -4.666 6.376 1.00 3.59 H new ATOM 0 HD11 ILE A 12 11.153 -3.834 10.326 1.00 3.45 H new ATOM 0 HD12 ILE A 12 10.131 -5.174 9.757 1.00 3.45 H new ATOM 0 HD13 ILE A 12 11.830 -5.070 9.239 1.00 3.45 H new ATOM 223 N ASP A 13 9.286 -3.752 3.511 1.00 2.69 N ATOM 224 CA ASP A 13 9.318 -4.401 2.190 1.00 3.06 C ATOM 225 C ASP A 13 10.159 -5.690 2.091 1.00 2.83 C ATOM 226 O ASP A 13 11.165 -5.727 1.385 1.00 3.35 O ATOM 227 CB ASP A 13 9.684 -3.370 1.098 1.00 3.91 C ATOM 228 CG ASP A 13 8.716 -3.157 -0.045 1.00 4.21 C ATOM 229 OD1 ASP A 13 8.281 -4.186 -0.603 1.00 5.09 O ATOM 230 OD2 ASP A 13 8.614 -2.009 -0.538 1.00 4.63 O ATOM 0 H ASP A 13 9.307 -2.734 3.452 1.00 2.69 H new ATOM 0 HA ASP A 13 8.304 -4.764 2.021 1.00 3.06 H new ATOM 0 HB2 ASP A 13 9.836 -2.408 1.588 1.00 3.91 H new ATOM 0 HB3 ASP A 13 10.642 -3.665 0.671 1.00 3.91 H new ATOM 235 N GLU A 14 9.745 -6.764 2.763 1.00 2.40 N ATOM 236 CA GLU A 14 10.290 -8.102 2.636 1.00 2.43 C ATOM 237 C GLU A 14 9.145 -9.041 2.249 1.00 1.93 C ATOM 238 O GLU A 14 9.180 -9.667 1.190 1.00 2.34 O ATOM 239 CB GLU A 14 11.019 -8.504 3.933 1.00 2.63 C ATOM 240 CG GLU A 14 10.180 -8.601 5.228 1.00 3.19 C ATOM 241 CD GLU A 14 10.964 -9.160 6.384 1.00 4.08 C ATOM 242 OE1 GLU A 14 11.766 -10.086 6.134 1.00 5.01 O ATOM 243 OE2 GLU A 14 10.673 -8.776 7.532 1.00 4.68 O ATOM 0 H GLU A 14 8.984 -6.715 3.441 1.00 2.40 H new ATOM 0 HA GLU A 14 11.045 -8.158 1.852 1.00 2.43 H new ATOM 0 HB2 GLU A 14 11.491 -9.472 3.766 1.00 2.63 H new ATOM 0 HB3 GLU A 14 11.819 -7.784 4.105 1.00 2.63 H new ATOM 0 HG2 GLU A 14 9.808 -7.611 5.491 1.00 3.19 H new ATOM 0 HG3 GLU A 14 9.309 -9.231 5.046 1.00 3.19 H new ATOM 250 N CYS A 15 8.129 -9.078 3.113 1.00 1.37 N ATOM 251 CA CYS A 15 6.892 -9.862 3.073 1.00 0.94 C ATOM 252 C CYS A 15 6.415 -10.087 1.645 1.00 1.23 C ATOM 253 O CYS A 15 6.374 -9.166 0.830 1.00 1.43 O ATOM 254 CB CYS A 15 5.786 -9.216 3.928 1.00 0.74 C ATOM 255 SG CYS A 15 5.869 -7.425 4.123 1.00 2.81 S ATOM 0 H CYS A 15 8.156 -8.495 3.950 1.00 1.37 H new ATOM 0 HA CYS A 15 7.118 -10.838 3.503 1.00 0.94 H new ATOM 0 HB2 CYS A 15 4.822 -9.468 3.487 1.00 0.74 H new ATOM 0 HB3 CYS A 15 5.811 -9.669 4.919 1.00 0.74 H new ATOM 260 N ASP A 16 6.118 -11.346 1.339 1.00 1.46 N ATOM 261 CA ASP A 16 5.634 -11.880 0.082 1.00 1.90 C ATOM 262 C ASP A 16 4.190 -12.346 0.261 1.00 1.91 C ATOM 263 O ASP A 16 3.518 -11.948 1.213 1.00 1.55 O ATOM 264 CB ASP A 16 6.581 -13.000 -0.380 1.00 2.37 C ATOM 265 CG ASP A 16 6.733 -14.139 0.615 1.00 4.50 C ATOM 266 OD1 ASP A 16 6.583 -13.912 1.832 1.00 5.60 O ATOM 267 OD2 ASP A 16 7.170 -15.217 0.160 1.00 5.64 O ATOM 0 H ASP A 16 6.222 -12.084 2.035 1.00 1.46 H new ATOM 0 HA ASP A 16 5.629 -11.120 -0.700 1.00 1.90 H new ATOM 0 HB2 ASP A 16 6.214 -13.404 -1.324 1.00 2.37 H new ATOM 0 HB3 ASP A 16 7.564 -12.571 -0.577 1.00 2.37 H new ATOM 272 N SER A 17 3.672 -13.092 -0.713 1.00 2.43 N ATOM 273 CA SER A 17 2.241 -13.303 -0.808 1.00 2.37 C ATOM 274 C SER A 17 1.747 -14.313 0.216 1.00 2.72 C ATOM 275 O SER A 17 2.493 -15.191 0.646 1.00 3.09 O ATOM 276 CB SER A 17 1.858 -13.721 -2.227 1.00 2.74 C ATOM 277 OG SER A 17 2.315 -15.016 -2.569 1.00 3.98 O ATOM 0 H SER A 17 4.221 -13.554 -1.438 1.00 2.43 H new ATOM 0 HA SER A 17 1.749 -12.357 -0.581 1.00 2.37 H new ATOM 0 HB2 SER A 17 0.773 -13.687 -2.329 1.00 2.74 H new ATOM 0 HB3 SER A 17 2.267 -13.000 -2.934 1.00 2.74 H new ATOM 0 HG SER A 17 2.039 -15.229 -3.485 1.00 3.98 H new ATOM 283 N ASN A 18 0.460 -14.232 0.546 1.00 2.79 N ATOM 284 CA ASN A 18 -0.220 -15.193 1.400 1.00 3.25 C ATOM 285 C ASN A 18 0.464 -15.207 2.765 1.00 2.92 C ATOM 286 O ASN A 18 0.727 -16.263 3.344 1.00 2.53 O ATOM 287 CB ASN A 18 -0.251 -16.567 0.718 1.00 3.82 C ATOM 288 CG ASN A 18 -1.325 -17.477 1.295 1.00 4.78 C ATOM 289 OD1 ASN A 18 -2.360 -17.705 0.672 1.00 5.50 O ATOM 290 ND2 ASN A 18 -1.107 -18.032 2.475 1.00 5.26 N ATOM 0 H ASN A 18 -0.148 -13.481 0.219 1.00 2.79 H new ATOM 0 HA ASN A 18 -1.260 -14.910 1.560 1.00 3.25 H new ATOM 0 HB2 ASN A 18 -0.425 -16.436 -0.350 1.00 3.82 H new ATOM 0 HB3 ASN A 18 0.723 -17.045 0.826 1.00 3.82 H new ATOM 0 HD21 ASN A 18 -1.802 -18.659 2.880 1.00 5.26 H new ATOM 0 HD22 ASN A 18 -0.243 -17.833 2.980 1.00 5.26 H new ATOM 297 N GLU A 19 0.784 -14.023 3.279 1.00 3.30 N ATOM 298 CA GLU A 19 1.569 -13.856 4.489 1.00 2.95 C ATOM 299 C GLU A 19 0.885 -12.831 5.390 1.00 3.04 C ATOM 300 O GLU A 19 -0.256 -12.438 5.138 1.00 4.06 O ATOM 301 CB GLU A 19 3.033 -13.529 4.104 1.00 2.67 C ATOM 302 CG GLU A 19 4.099 -14.006 5.104 1.00 2.71 C ATOM 303 CD GLU A 19 3.892 -15.441 5.543 1.00 3.73 C ATOM 304 OE1 GLU A 19 4.323 -16.359 4.819 1.00 3.79 O ATOM 305 OE2 GLU A 19 3.310 -15.603 6.638 1.00 5.15 O ATOM 0 H GLU A 19 0.498 -13.140 2.856 1.00 3.30 H new ATOM 0 HA GLU A 19 1.621 -14.773 5.076 1.00 2.95 H new ATOM 0 HB2 GLU A 19 3.244 -13.976 3.133 1.00 2.67 H new ATOM 0 HB3 GLU A 19 3.127 -12.450 3.985 1.00 2.67 H new ATOM 0 HG2 GLU A 19 5.085 -13.908 4.651 1.00 2.71 H new ATOM 0 HG3 GLU A 19 4.085 -13.357 5.980 1.00 2.71 H new ATOM 312 N GLY A 20 1.562 -12.431 6.464 1.00 2.89 N ATOM 313 CA GLY A 20 1.102 -11.402 7.380 1.00 3.41 C ATOM 314 C GLY A 20 1.010 -10.069 6.649 1.00 3.06 C ATOM 315 O GLY A 20 1.938 -9.267 6.691 1.00 4.17 O ATOM 0 H GLY A 20 2.466 -12.826 6.723 1.00 2.89 H new ATOM 0 HA2 GLY A 20 0.128 -11.673 7.787 1.00 3.41 H new ATOM 0 HA3 GLY A 20 1.788 -11.319 8.223 1.00 3.41 H new ATOM 319 N GLY A 21 -0.098 -9.866 5.946 1.00 2.37 N ATOM 320 CA GLY A 21 -0.370 -8.693 5.149 1.00 1.95 C ATOM 321 C GLY A 21 -1.374 -9.049 4.065 1.00 1.99 C ATOM 322 O GLY A 21 -1.571 -10.224 3.748 1.00 2.42 O ATOM 0 H GLY A 21 -0.857 -10.546 5.920 1.00 2.37 H new ATOM 0 HA2 GLY A 21 -0.763 -7.894 5.778 1.00 1.95 H new ATOM 0 HA3 GLY A 21 0.551 -8.321 4.701 1.00 1.95 H new ATOM 326 N GLU A 22 -2.013 -8.025 3.512 1.00 1.80 N ATOM 327 CA GLU A 22 -2.734 -8.061 2.252 1.00 1.78 C ATOM 328 C GLU A 22 -1.915 -7.171 1.328 1.00 1.38 C ATOM 329 O GLU A 22 -1.054 -6.435 1.813 1.00 1.18 O ATOM 330 CB GLU A 22 -4.133 -7.472 2.470 1.00 2.10 C ATOM 331 CG GLU A 22 -5.277 -8.323 1.926 1.00 2.28 C ATOM 332 CD GLU A 22 -5.511 -8.097 0.452 1.00 2.11 C ATOM 333 OE1 GLU A 22 -4.604 -8.376 -0.350 1.00 2.98 O ATOM 334 OE2 GLU A 22 -6.605 -7.612 0.091 1.00 2.82 O ATOM 0 H GLU A 22 -2.042 -7.106 3.953 1.00 1.80 H new ATOM 0 HA GLU A 22 -2.858 -9.065 1.845 1.00 1.78 H new ATOM 0 HB2 GLU A 22 -4.286 -7.322 3.539 1.00 2.10 H new ATOM 0 HB3 GLU A 22 -4.175 -6.489 2.001 1.00 2.10 H new ATOM 0 HG2 GLU A 22 -5.057 -9.376 2.099 1.00 2.28 H new ATOM 0 HG3 GLU A 22 -6.190 -8.094 2.476 1.00 2.28 H new ATOM 341 N ARG A 23 -2.185 -7.195 0.029 1.00 1.38 N ATOM 342 CA ARG A 23 -1.542 -6.272 -0.876 1.00 1.17 C ATOM 343 C ARG A 23 -2.374 -4.993 -0.801 1.00 1.02 C ATOM 344 O ARG A 23 -3.593 -5.057 -0.646 1.00 1.24 O ATOM 345 CB ARG A 23 -1.569 -6.809 -2.308 1.00 1.41 C ATOM 346 CG ARG A 23 -0.166 -7.217 -2.747 1.00 1.63 C ATOM 347 CD ARG A 23 -0.163 -7.954 -4.086 1.00 2.27 C ATOM 348 NE ARG A 23 -0.619 -7.105 -5.189 1.00 2.35 N ATOM 349 CZ ARG A 23 -0.952 -7.587 -6.391 1.00 2.99 C ATOM 350 NH1 ARG A 23 -0.423 -8.739 -6.790 1.00 3.28 N ATOM 351 NH2 ARG A 23 -1.815 -6.923 -7.158 1.00 4.08 N ATOM 0 H ARG A 23 -2.840 -7.841 -0.412 1.00 1.38 H new ATOM 0 HA ARG A 23 -0.498 -6.113 -0.606 1.00 1.17 H new ATOM 0 HB2 ARG A 23 -2.240 -7.666 -2.370 1.00 1.41 H new ATOM 0 HB3 ARG A 23 -1.961 -6.047 -2.982 1.00 1.41 H new ATOM 0 HG2 ARG A 23 0.460 -6.328 -2.824 1.00 1.63 H new ATOM 0 HG3 ARG A 23 0.279 -7.855 -1.984 1.00 1.63 H new ATOM 0 HD2 ARG A 23 0.844 -8.312 -4.299 1.00 2.27 H new ATOM 0 HD3 ARG A 23 -0.806 -8.832 -4.016 1.00 2.27 H new ATOM 0 HE ARG A 23 -0.686 -6.099 -5.033 1.00 2.35 H new ATOM 0 HH11 ARG A 23 0.225 -9.240 -6.183 1.00 3.28 H new ATOM 0 HH12 ARG A 23 -0.665 -9.122 -7.704 1.00 3.28 H new ATOM 0 HH21 ARG A 23 -2.221 -6.047 -6.828 1.00 4.08 H new ATOM 0 HH22 ARG A 23 -2.069 -7.290 -8.075 1.00 4.08 H new ATOM 365 N ALA A 24 -1.748 -3.835 -0.962 1.00 0.84 N ATOM 366 CA ALA A 24 -2.448 -2.555 -1.047 1.00 0.82 C ATOM 367 C ALA A 24 -1.861 -1.728 -2.184 1.00 1.01 C ATOM 368 O ALA A 24 -0.981 -2.223 -2.883 1.00 1.37 O ATOM 369 CB ALA A 24 -2.279 -1.856 0.293 1.00 0.79 C ATOM 0 H ALA A 24 -0.734 -3.754 -1.038 1.00 0.84 H new ATOM 0 HA ALA A 24 -3.509 -2.693 -1.257 1.00 0.82 H new ATOM 0 HB1 ALA A 24 -2.790 -0.893 0.268 1.00 0.79 H new ATOM 0 HB2 ALA A 24 -2.707 -2.474 1.082 1.00 0.79 H new ATOM 0 HB3 ALA A 24 -1.219 -1.699 0.490 1.00 0.79 H new ATOM 375 N TYR A 25 -2.307 -0.485 -2.366 1.00 0.87 N ATOM 376 CA TYR A 25 -1.629 0.528 -3.162 1.00 0.81 C ATOM 377 C TYR A 25 -1.608 1.810 -2.307 1.00 0.84 C ATOM 378 O TYR A 25 -2.568 2.056 -1.579 1.00 0.90 O ATOM 379 CB TYR A 25 -2.306 0.706 -4.523 1.00 0.71 C ATOM 380 CG TYR A 25 -2.062 -0.467 -5.448 1.00 0.63 C ATOM 381 CD1 TYR A 25 -0.859 -0.551 -6.168 1.00 0.58 C ATOM 382 CD2 TYR A 25 -2.959 -1.546 -5.475 1.00 0.84 C ATOM 383 CE1 TYR A 25 -0.538 -1.722 -6.875 1.00 0.70 C ATOM 384 CE2 TYR A 25 -2.687 -2.666 -6.276 1.00 0.93 C ATOM 385 CZ TYR A 25 -1.449 -2.789 -6.915 1.00 0.81 C ATOM 386 OH TYR A 25 -1.112 -3.952 -7.542 1.00 1.09 O ATOM 0 H TYR A 25 -3.176 -0.149 -1.950 1.00 0.87 H new ATOM 0 HA TYR A 25 -0.606 0.239 -3.405 1.00 0.81 H new ATOM 0 HB2 TYR A 25 -3.379 0.833 -4.378 1.00 0.71 H new ATOM 0 HB3 TYR A 25 -1.937 1.618 -4.992 1.00 0.71 H new ATOM 0 HD1 TYR A 25 -0.178 0.287 -6.178 1.00 0.58 H new ATOM 0 HD2 TYR A 25 -3.859 -1.515 -4.879 1.00 0.84 H new ATOM 0 HE1 TYR A 25 0.409 -1.801 -7.387 1.00 0.70 H new ATOM 0 HE2 TYR A 25 -3.436 -3.435 -6.399 1.00 0.93 H new ATOM 0 HH TYR A 25 -0.143 -4.086 -7.484 1.00 1.09 H new ATOM 396 N PHE A 26 -0.517 2.581 -2.335 1.00 0.94 N ATOM 397 CA PHE A 26 -0.152 3.621 -1.361 1.00 0.89 C ATOM 398 C PHE A 26 0.806 4.610 -2.026 1.00 0.89 C ATOM 399 O PHE A 26 1.066 4.484 -3.214 1.00 1.09 O ATOM 400 CB PHE A 26 0.536 2.970 -0.158 1.00 1.08 C ATOM 401 CG PHE A 26 -0.410 2.392 0.863 1.00 1.20 C ATOM 402 CD1 PHE A 26 -1.004 3.245 1.809 1.00 1.64 C ATOM 403 CD2 PHE A 26 -0.489 1.001 1.030 1.00 1.59 C ATOM 404 CE1 PHE A 26 -1.454 2.724 3.030 1.00 1.58 C ATOM 405 CE2 PHE A 26 -0.975 0.478 2.237 1.00 1.59 C ATOM 406 CZ PHE A 26 -1.377 1.341 3.265 1.00 1.19 C ATOM 0 H PHE A 26 0.176 2.493 -3.078 1.00 0.94 H new ATOM 0 HA PHE A 26 -1.046 4.146 -1.025 1.00 0.89 H new ATOM 0 HB2 PHE A 26 1.193 2.178 -0.516 1.00 1.08 H new ATOM 0 HB3 PHE A 26 1.168 3.713 0.329 1.00 1.08 H new ATOM 0 HD1 PHE A 26 -1.113 4.298 1.596 1.00 1.64 H new ATOM 0 HD2 PHE A 26 -0.178 0.339 0.236 1.00 1.59 H new ATOM 0 HE1 PHE A 26 -1.857 3.382 3.786 1.00 1.58 H new ATOM 0 HE2 PHE A 26 -1.040 -0.591 2.374 1.00 1.59 H new ATOM 0 HZ PHE A 26 -1.628 0.943 4.237 1.00 1.19 H new ATOM 416 N ARG A 27 1.436 5.548 -1.315 1.00 0.94 N ATOM 417 CA ARG A 27 2.234 6.576 -1.962 1.00 1.01 C ATOM 418 C ARG A 27 3.192 7.122 -0.928 1.00 1.88 C ATOM 419 O ARG A 27 2.780 7.756 0.038 1.00 2.65 O ATOM 420 CB ARG A 27 1.332 7.711 -2.442 1.00 1.35 C ATOM 421 CG ARG A 27 2.124 8.960 -2.860 1.00 1.52 C ATOM 422 CD ARG A 27 3.123 8.683 -3.993 1.00 2.89 C ATOM 423 NE ARG A 27 2.501 8.129 -5.200 1.00 4.56 N ATOM 424 CZ ARG A 27 2.659 8.592 -6.448 1.00 5.56 C ATOM 425 NH1 ARG A 27 3.387 9.676 -6.717 1.00 5.27 N ATOM 426 NH2 ARG A 27 2.038 7.966 -7.450 1.00 7.32 N ATOM 0 H ARG A 27 1.406 5.612 -0.297 1.00 0.94 H new ATOM 0 HA ARG A 27 2.765 6.159 -2.818 1.00 1.01 H new ATOM 0 HB2 ARG A 27 0.736 7.364 -3.286 1.00 1.35 H new ATOM 0 HB3 ARG A 27 0.635 7.977 -1.647 1.00 1.35 H new ATOM 0 HG2 ARG A 27 1.428 9.736 -3.178 1.00 1.52 H new ATOM 0 HG3 ARG A 27 2.662 9.349 -1.995 1.00 1.52 H new ATOM 0 HD2 ARG A 27 3.634 9.611 -4.251 1.00 2.89 H new ATOM 0 HD3 ARG A 27 3.883 7.989 -3.635 1.00 2.89 H new ATOM 0 HE ARG A 27 1.894 7.319 -5.079 1.00 4.56 H new ATOM 0 HH11 ARG A 27 3.846 10.183 -5.960 1.00 5.27 H new ATOM 0 HH12 ARG A 27 3.485 9.999 -7.680 1.00 5.27 H new ATOM 0 HH21 ARG A 27 1.456 7.151 -7.259 1.00 7.32 H new ATOM 0 HH22 ARG A 27 2.146 8.303 -8.407 1.00 7.32 H new ATOM 440 N ASN A 28 4.474 6.883 -1.175 1.00 2.37 N ATOM 441 CA ASN A 28 5.535 7.655 -0.533 1.00 3.18 C ATOM 442 C ASN A 28 5.722 8.950 -1.313 1.00 2.73 C ATOM 443 O ASN A 28 5.566 8.968 -2.530 1.00 1.87 O ATOM 444 CB ASN A 28 6.867 6.910 -0.455 1.00 4.17 C ATOM 445 CG ASN A 28 7.573 6.851 -1.792 1.00 4.10 C ATOM 446 OD1 ASN A 28 8.353 7.739 -2.122 1.00 4.49 O ATOM 447 ND2 ASN A 28 7.333 5.811 -2.567 1.00 4.20 N ATOM 0 H ASN A 28 4.806 6.161 -1.815 1.00 2.37 H new ATOM 0 HA ASN A 28 5.229 7.844 0.496 1.00 3.18 H new ATOM 0 HB2 ASN A 28 7.513 7.401 0.273 1.00 4.17 H new ATOM 0 HB3 ASN A 28 6.693 5.896 -0.094 1.00 4.17 H new ATOM 0 HD21 ASN A 28 7.801 5.728 -3.469 1.00 4.20 H new ATOM 0 HD22 ASN A 28 6.679 5.089 -2.264 1.00 4.20 H new ATOM 454 N GLY A 29 6.050 10.047 -0.647 1.00 3.80 N ATOM 455 CA GLY A 29 5.913 11.369 -1.234 1.00 4.13 C ATOM 456 C GLY A 29 7.030 11.743 -2.198 1.00 3.78 C ATOM 457 O GLY A 29 7.409 12.914 -2.217 1.00 4.37 O ATOM 0 H GLY A 29 6.415 10.046 0.306 1.00 3.80 H new ATOM 0 HA2 GLY A 29 4.960 11.423 -1.761 1.00 4.13 H new ATOM 0 HA3 GLY A 29 5.877 12.108 -0.433 1.00 4.13 H new ATOM 461 N LYS A 30 7.562 10.811 -2.994 1.00 3.18 N ATOM 462 CA LYS A 30 8.399 11.206 -4.114 1.00 3.23 C ATOM 463 C LYS A 30 7.491 11.402 -5.325 1.00 2.75 C ATOM 464 O LYS A 30 7.047 12.520 -5.584 1.00 3.34 O ATOM 465 CB LYS A 30 9.559 10.233 -4.343 1.00 3.66 C ATOM 466 CG LYS A 30 10.509 10.162 -3.142 1.00 4.81 C ATOM 467 CD LYS A 30 11.780 9.449 -3.617 1.00 5.27 C ATOM 468 CE LYS A 30 12.788 9.150 -2.503 1.00 6.60 C ATOM 469 NZ LYS A 30 12.283 8.160 -1.534 1.00 7.68 N ATOM 0 H LYS A 30 7.429 9.806 -2.884 1.00 3.18 H new ATOM 0 HA LYS A 30 8.901 12.151 -3.905 1.00 3.23 H new ATOM 0 HB2 LYS A 30 9.161 9.239 -4.547 1.00 3.66 H new ATOM 0 HB3 LYS A 30 10.118 10.540 -5.227 1.00 3.66 H new ATOM 0 HG2 LYS A 30 10.742 11.162 -2.775 1.00 4.81 H new ATOM 0 HG3 LYS A 30 10.048 9.619 -2.317 1.00 4.81 H new ATOM 0 HD2 LYS A 30 11.499 8.512 -4.098 1.00 5.27 H new ATOM 0 HD3 LYS A 30 12.266 10.063 -4.375 1.00 5.27 H new ATOM 0 HE2 LYS A 30 13.714 8.781 -2.945 1.00 6.60 H new ATOM 0 HE3 LYS A 30 13.031 10.075 -1.979 1.00 6.60 H new ATOM 0 HZ1 LYS A 30 13.015 7.968 -0.821 1.00 7.68 H new ATOM 0 HZ2 LYS A 30 11.433 8.535 -1.066 1.00 7.68 H new ATOM 0 HZ3 LYS A 30 12.044 7.278 -2.031 1.00 7.68 H new ATOM 483 N GLY A 31 7.146 10.343 -6.053 1.00 2.04 N ATOM 484 CA GLY A 31 6.526 10.523 -7.358 1.00 1.80 C ATOM 485 C GLY A 31 6.065 9.229 -8.005 1.00 1.58 C ATOM 486 O GLY A 31 5.817 9.199 -9.210 1.00 1.85 O ATOM 0 H GLY A 31 7.282 9.373 -5.768 1.00 2.04 H new ATOM 0 HA2 GLY A 31 5.670 11.190 -7.254 1.00 1.80 H new ATOM 0 HA3 GLY A 31 7.236 11.016 -8.022 1.00 1.80 H new ATOM 490 N GLY A 32 5.835 8.180 -7.221 1.00 1.62 N ATOM 491 CA GLY A 32 5.092 7.024 -7.688 1.00 1.63 C ATOM 492 C GLY A 32 4.577 6.219 -6.505 1.00 1.53 C ATOM 493 O GLY A 32 4.969 6.461 -5.366 1.00 1.74 O ATOM 0 H GLY A 32 6.156 8.111 -6.255 1.00 1.62 H new ATOM 0 HA2 GLY A 32 4.257 7.346 -8.310 1.00 1.63 H new ATOM 0 HA3 GLY A 32 5.731 6.399 -8.312 1.00 1.63 H new ATOM 497 N CYS A 33 3.554 5.402 -6.749 1.00 1.20 N ATOM 498 CA CYS A 33 2.774 4.808 -5.671 1.00 0.87 C ATOM 499 C CYS A 33 3.485 3.563 -5.194 1.00 1.31 C ATOM 500 O CYS A 33 4.058 2.819 -5.983 1.00 1.72 O ATOM 501 CB CYS A 33 1.348 4.435 -6.138 1.00 0.70 C ATOM 502 SG CYS A 33 0.106 5.752 -6.243 1.00 0.87 S ATOM 0 H CYS A 33 3.248 5.138 -7.685 1.00 1.20 H new ATOM 0 HA CYS A 33 2.681 5.537 -4.866 1.00 0.87 H new ATOM 0 HB2 CYS A 33 1.430 3.976 -7.123 1.00 0.70 H new ATOM 0 HB3 CYS A 33 0.966 3.671 -5.461 1.00 0.70 H new ATOM 507 N ASP A 34 3.390 3.332 -3.897 1.00 1.54 N ATOM 508 CA ASP A 34 3.731 2.094 -3.259 1.00 2.18 C ATOM 509 C ASP A 34 2.554 1.155 -3.419 1.00 1.77 C ATOM 510 O ASP A 34 1.519 1.483 -4.004 1.00 1.98 O ATOM 511 CB ASP A 34 4.008 2.370 -1.778 1.00 3.21 C ATOM 512 CG ASP A 34 5.370 2.992 -1.632 1.00 3.91 C ATOM 513 OD1 ASP A 34 6.354 2.225 -1.700 1.00 4.09 O ATOM 514 OD2 ASP A 34 5.406 4.231 -1.508 1.00 5.00 O ATOM 0 H ASP A 34 3.058 4.038 -3.240 1.00 1.54 H new ATOM 0 HA ASP A 34 4.619 1.643 -3.702 1.00 2.18 H new ATOM 0 HB2 ASP A 34 3.247 3.036 -1.372 1.00 3.21 H new ATOM 0 HB3 ASP A 34 3.957 1.442 -1.208 1.00 3.21 H new ATOM 519 N SER A 35 2.727 -0.024 -2.863 1.00 2.19 N ATOM 520 CA SER A 35 1.768 -1.088 -2.877 1.00 1.85 C ATOM 521 C SER A 35 2.073 -1.997 -1.722 1.00 2.21 C ATOM 522 O SER A 35 2.197 -1.522 -0.609 1.00 3.71 O ATOM 523 CB SER A 35 1.694 -1.750 -4.264 1.00 1.54 C ATOM 524 OG SER A 35 2.936 -2.320 -4.648 1.00 1.98 O ATOM 0 H SER A 35 3.584 -0.271 -2.367 1.00 2.19 H new ATOM 0 HA SER A 35 0.751 -0.727 -2.726 1.00 1.85 H new ATOM 0 HB2 SER A 35 0.927 -2.524 -4.256 1.00 1.54 H new ATOM 0 HB3 SER A 35 1.391 -1.009 -5.004 1.00 1.54 H new ATOM 0 HG SER A 35 2.847 -2.732 -5.533 1.00 1.98 H new ATOM 530 N PHE A 36 2.138 -3.271 -2.026 1.00 1.46 N ATOM 531 CA PHE A 36 2.843 -4.300 -1.305 1.00 1.61 C ATOM 532 C PHE A 36 2.096 -4.942 -0.166 1.00 1.24 C ATOM 533 O PHE A 36 1.035 -4.482 0.255 1.00 1.63 O ATOM 534 CB PHE A 36 4.323 -3.970 -1.036 1.00 2.35 C ATOM 535 CG PHE A 36 4.815 -2.907 -0.056 1.00 2.21 C ATOM 536 CD1 PHE A 36 4.962 -1.589 -0.531 1.00 2.07 C ATOM 537 CD2 PHE A 36 5.684 -3.304 0.974 1.00 3.84 C ATOM 538 CE1 PHE A 36 5.555 -0.596 0.260 1.00 2.41 C ATOM 539 CE2 PHE A 36 6.460 -2.342 1.651 1.00 4.68 C ATOM 540 CZ PHE A 36 6.309 -0.976 1.371 1.00 3.68 C ATOM 0 H PHE A 36 1.662 -3.642 -2.848 1.00 1.46 H new ATOM 0 HA PHE A 36 2.883 -5.127 -2.014 1.00 1.61 H new ATOM 0 HB2 PHE A 36 4.787 -4.905 -0.723 1.00 2.35 H new ATOM 0 HB3 PHE A 36 4.753 -3.709 -2.003 1.00 2.35 H new ATOM 0 HD1 PHE A 36 4.612 -1.340 -1.522 1.00 2.07 H new ATOM 0 HD2 PHE A 36 5.757 -4.346 1.247 1.00 3.84 H new ATOM 0 HE1 PHE A 36 5.430 0.448 0.013 1.00 2.41 H new ATOM 0 HE2 PHE A 36 7.178 -2.660 2.393 1.00 4.68 H new ATOM 0 HZ PHE A 36 6.768 -0.231 2.004 1.00 3.68 H new ATOM 550 N TRP A 37 2.645 -6.087 0.224 1.00 1.27 N ATOM 551 CA TRP A 37 2.183 -6.925 1.296 1.00 1.13 C ATOM 552 C TRP A 37 2.421 -6.149 2.578 1.00 0.78 C ATOM 553 O TRP A 37 3.570 -5.840 2.905 1.00 0.86 O ATOM 554 CB TRP A 37 2.983 -8.231 1.266 1.00 1.38 C ATOM 555 CG TRP A 37 3.006 -8.890 -0.078 1.00 1.73 C ATOM 556 CD1 TRP A 37 3.996 -8.791 -0.990 1.00 2.26 C ATOM 557 CD2 TRP A 37 1.924 -9.586 -0.752 1.00 2.00 C ATOM 558 NE1 TRP A 37 3.639 -9.451 -2.145 1.00 2.89 N ATOM 559 CE2 TRP A 37 2.352 -9.930 -2.069 1.00 2.68 C ATOM 560 CE3 TRP A 37 0.586 -9.871 -0.418 1.00 1.92 C ATOM 561 CZ2 TRP A 37 1.512 -10.573 -2.988 1.00 3.07 C ATOM 562 CZ3 TRP A 37 -0.292 -10.388 -1.383 1.00 2.22 C ATOM 563 CH2 TRP A 37 0.182 -10.833 -2.626 1.00 2.81 C ATOM 0 H TRP A 37 3.473 -6.467 -0.235 1.00 1.27 H new ATOM 0 HA TRP A 37 1.127 -7.180 1.212 1.00 1.13 H new ATOM 0 HB2 TRP A 37 4.007 -8.027 1.579 1.00 1.38 H new ATOM 0 HB3 TRP A 37 2.559 -8.923 1.994 1.00 1.38 H new ATOM 0 HD1 TRP A 37 4.930 -8.271 -0.837 1.00 2.26 H new ATOM 0 HE1 TRP A 37 4.250 -9.569 -2.953 1.00 2.89 H new ATOM 0 HE3 TRP A 37 0.233 -9.691 0.587 1.00 1.92 H new ATOM 0 HZ2 TRP A 37 1.883 -10.864 -3.960 1.00 3.07 H new ATOM 0 HZ3 TRP A 37 -1.348 -10.444 -1.165 1.00 2.22 H new ATOM 0 HH2 TRP A 37 -0.471 -11.371 -3.298 1.00 2.81 H new ATOM 574 N ILE A 38 1.359 -5.761 3.276 1.00 0.73 N ATOM 575 CA ILE A 38 1.553 -4.973 4.474 1.00 0.84 C ATOM 576 C ILE A 38 1.958 -5.879 5.632 1.00 1.18 C ATOM 577 O ILE A 38 1.101 -6.408 6.327 1.00 2.45 O ATOM 578 CB ILE A 38 0.387 -4.034 4.797 1.00 1.46 C ATOM 579 CG1 ILE A 38 -0.425 -3.532 3.592 1.00 1.34 C ATOM 580 CG2 ILE A 38 1.047 -2.826 5.460 1.00 2.12 C ATOM 581 CD1 ILE A 38 -1.561 -2.632 4.056 1.00 1.93 C ATOM 0 H ILE A 38 0.390 -5.973 3.040 1.00 0.73 H new ATOM 0 HA ILE A 38 2.378 -4.285 4.288 1.00 0.84 H new ATOM 0 HB ILE A 38 -0.334 -4.580 5.405 1.00 1.46 H new ATOM 0 HG12 ILE A 38 0.225 -2.985 2.910 1.00 1.34 H new ATOM 0 HG13 ILE A 38 -0.827 -4.380 3.038 1.00 1.34 H new ATOM 0 HG21 ILE A 38 0.284 -2.096 5.728 1.00 2.12 H new ATOM 0 HG22 ILE A 38 1.573 -3.147 6.359 1.00 2.12 H new ATOM 0 HG23 ILE A 38 1.756 -2.373 4.767 1.00 2.12 H new ATOM 0 HD11 ILE A 38 -2.126 -2.285 3.191 1.00 1.93 H new ATOM 0 HD12 ILE A 38 -2.220 -3.191 4.720 1.00 1.93 H new ATOM 0 HD13 ILE A 38 -1.151 -1.774 4.590 1.00 1.93 H new ATOM 593 N CYS A 39 3.272 -6.055 5.780 1.00 1.27 N ATOM 594 CA CYS A 39 3.968 -6.864 6.784 1.00 1.51 C ATOM 595 C CYS A 39 3.304 -6.851 8.166 1.00 2.03 C ATOM 596 O CYS A 39 2.678 -5.858 8.539 1.00 2.28 O ATOM 597 CB CYS A 39 5.399 -6.339 6.941 1.00 1.67 C ATOM 598 SG CYS A 39 6.657 -7.263 6.053 1.00 1.69 S ATOM 0 H CYS A 39 3.931 -5.598 5.150 1.00 1.27 H new ATOM 0 HA CYS A 39 3.939 -7.892 6.422 1.00 1.51 H new ATOM 0 HB2 CYS A 39 5.427 -5.303 6.604 1.00 1.67 H new ATOM 0 HB3 CYS A 39 5.653 -6.337 8.001 1.00 1.67 H new ATOM 603 N PRO A 40 3.548 -7.887 8.988 1.00 2.37 N ATOM 604 CA PRO A 40 2.878 -8.094 10.266 1.00 2.82 C ATOM 605 C PRO A 40 3.010 -6.909 11.223 1.00 3.03 C ATOM 606 O PRO A 40 2.102 -6.666 12.017 1.00 3.18 O ATOM 607 CB PRO A 40 3.442 -9.398 10.836 1.00 3.30 C ATOM 608 CG PRO A 40 4.758 -9.612 10.090 1.00 3.22 C ATOM 609 CD PRO A 40 4.510 -8.948 8.737 1.00 2.40 C ATOM 0 HA PRO A 40 1.800 -8.171 10.123 1.00 2.82 H new ATOM 0 HB2 PRO A 40 3.604 -9.322 11.911 1.00 3.30 H new ATOM 0 HB3 PRO A 40 2.756 -10.230 10.675 1.00 3.30 H new ATOM 0 HG2 PRO A 40 5.596 -9.154 10.615 1.00 3.22 H new ATOM 0 HG3 PRO A 40 4.991 -10.671 9.981 1.00 3.22 H new ATOM 0 HD2 PRO A 40 5.435 -8.547 8.322 1.00 2.40 H new ATOM 0 HD3 PRO A 40 4.121 -9.666 8.014 1.00 2.40 H new ATOM 617 N GLU A 41 4.105 -6.151 11.113 1.00 3.15 N ATOM 618 CA GLU A 41 4.333 -4.883 11.788 1.00 3.53 C ATOM 619 C GLU A 41 3.062 -4.022 11.767 1.00 3.13 C ATOM 620 O GLU A 41 2.643 -3.486 12.791 1.00 3.55 O ATOM 621 CB GLU A 41 5.470 -4.173 11.024 1.00 3.80 C ATOM 622 CG GLU A 41 6.763 -4.036 11.833 1.00 4.01 C ATOM 623 CD GLU A 41 6.742 -2.781 12.677 1.00 5.07 C ATOM 624 OE1 GLU A 41 6.278 -2.862 13.834 1.00 5.04 O ATOM 625 OE2 GLU A 41 7.220 -1.742 12.183 1.00 6.46 O ATOM 0 H GLU A 41 4.890 -6.423 10.521 1.00 3.15 H new ATOM 0 HA GLU A 41 4.599 -5.043 12.833 1.00 3.53 H new ATOM 0 HB2 GLU A 41 5.681 -4.726 10.109 1.00 3.80 H new ATOM 0 HB3 GLU A 41 5.131 -3.181 10.726 1.00 3.80 H new ATOM 0 HG2 GLU A 41 6.889 -4.908 12.474 1.00 4.01 H new ATOM 0 HG3 GLU A 41 7.618 -4.010 11.158 1.00 4.01 H new ATOM 632 N ASP A 42 2.449 -3.890 10.593 1.00 2.40 N ATOM 633 CA ASP A 42 1.283 -3.059 10.369 1.00 2.09 C ATOM 634 C ASP A 42 0.431 -3.740 9.310 1.00 1.85 C ATOM 635 O ASP A 42 0.541 -3.368 8.148 1.00 2.48 O ATOM 636 CB ASP A 42 1.698 -1.711 9.754 1.00 2.49 C ATOM 637 CG ASP A 42 2.288 -0.680 10.682 1.00 2.82 C ATOM 638 OD1 ASP A 42 1.609 -0.308 11.658 1.00 3.48 O ATOM 639 OD2 ASP A 42 3.294 -0.080 10.237 1.00 3.40 O ATOM 0 H ASP A 42 2.763 -4.374 9.752 1.00 2.40 H new ATOM 0 HA ASP A 42 0.766 -2.913 11.317 1.00 2.09 H new ATOM 0 HB2 ASP A 42 2.424 -1.909 8.965 1.00 2.49 H new ATOM 0 HB3 ASP A 42 0.821 -1.273 9.278 1.00 2.49 H new ATOM 644 N HIS A 43 -0.488 -4.642 9.639 1.00 1.59 N ATOM 645 CA HIS A 43 -1.474 -4.981 8.628 1.00 2.00 C ATOM 646 C HIS A 43 -2.278 -3.739 8.268 1.00 2.51 C ATOM 647 O HIS A 43 -2.716 -3.602 7.134 1.00 4.13 O ATOM 648 CB HIS A 43 -2.415 -6.056 9.133 1.00 2.14 C ATOM 649 CG HIS A 43 -1.794 -7.409 9.324 1.00 1.81 C ATOM 650 ND1 HIS A 43 -2.442 -8.526 9.801 1.00 2.03 N ATOM 651 CD2 HIS A 43 -0.551 -7.789 8.904 1.00 2.01 C ATOM 652 CE1 HIS A 43 -1.602 -9.566 9.677 1.00 2.44 C ATOM 653 NE2 HIS A 43 -0.447 -9.168 9.122 1.00 2.55 N ATOM 0 H HIS A 43 -0.570 -5.122 10.535 1.00 1.59 H new ATOM 0 HA HIS A 43 -0.952 -5.358 7.748 1.00 2.00 H new ATOM 0 HB2 HIS A 43 -2.837 -5.730 10.084 1.00 2.14 H new ATOM 0 HB3 HIS A 43 -3.244 -6.150 8.432 1.00 2.14 H new ATOM 0 HD1 HIS A 43 -3.388 -8.558 10.180 1.00 2.03 H new ATOM 0 HD2 HIS A 43 0.208 -7.147 8.483 1.00 2.01 H new ATOM 0 HE1 HIS A 43 -1.824 -10.578 9.981 1.00 2.44 H new ATOM 661 N THR A 44 -2.528 -2.865 9.248 1.00 1.36 N ATOM 662 CA THR A 44 -3.361 -1.676 9.137 1.00 1.70 C ATOM 663 C THR A 44 -4.706 -2.035 8.489 1.00 1.90 C ATOM 664 O THR A 44 -5.313 -1.233 7.778 1.00 2.30 O ATOM 665 CB THR A 44 -2.550 -0.527 8.496 1.00 1.85 C ATOM 666 OG1 THR A 44 -3.244 0.702 8.477 1.00 2.29 O ATOM 667 CG2 THR A 44 -2.007 -0.814 7.093 1.00 1.71 C ATOM 0 H THR A 44 -2.134 -2.978 10.182 1.00 1.36 H new ATOM 0 HA THR A 44 -3.644 -1.282 10.113 1.00 1.70 H new ATOM 0 HB THR A 44 -1.692 -0.449 9.164 1.00 1.85 H new ATOM 0 HG1 THR A 44 -3.316 1.023 7.554 1.00 2.29 H new ATOM 0 HG21 THR A 44 -1.454 0.053 6.733 1.00 1.71 H new ATOM 0 HG22 THR A 44 -1.344 -1.678 7.129 1.00 1.71 H new ATOM 0 HG23 THR A 44 -2.837 -1.022 6.417 1.00 1.71 H new ATOM 675 N GLY A 45 -5.171 -3.265 8.732 1.00 1.85 N ATOM 676 CA GLY A 45 -6.339 -3.879 8.113 1.00 2.28 C ATOM 677 C GLY A 45 -6.331 -3.897 6.574 1.00 2.44 C ATOM 678 O GLY A 45 -7.351 -4.247 5.979 1.00 3.04 O ATOM 0 H GLY A 45 -4.716 -3.887 9.401 1.00 1.85 H new ATOM 0 HA2 GLY A 45 -6.424 -4.905 8.472 1.00 2.28 H new ATOM 0 HA3 GLY A 45 -7.230 -3.349 8.450 1.00 2.28 H new ATOM 682 N ALA A 46 -5.226 -3.488 5.941 1.00 2.10 N ATOM 683 CA ALA A 46 -5.036 -3.284 4.507 1.00 2.19 C ATOM 684 C ALA A 46 -6.320 -2.839 3.802 1.00 1.84 C ATOM 685 O ALA A 46 -6.938 -3.604 3.067 1.00 2.14 O ATOM 686 CB ALA A 46 -4.327 -4.461 3.833 1.00 2.80 C ATOM 0 H ALA A 46 -4.376 -3.275 6.463 1.00 2.10 H new ATOM 0 HA ALA A 46 -4.349 -2.445 4.397 1.00 2.19 H new ATOM 0 HB1 ALA A 46 -4.212 -4.256 2.769 1.00 2.80 H new ATOM 0 HB2 ALA A 46 -3.344 -4.600 4.284 1.00 2.80 H new ATOM 0 HB3 ALA A 46 -4.919 -5.367 3.966 1.00 2.80 H new ATOM 692 N ASP A 47 -6.743 -1.606 4.071 1.00 1.60 N ATOM 693 CA ASP A 47 -8.008 -0.997 3.687 1.00 1.58 C ATOM 694 C ASP A 47 -7.699 0.178 2.752 1.00 1.61 C ATOM 695 O ASP A 47 -7.597 1.316 3.211 1.00 2.65 O ATOM 696 CB ASP A 47 -8.658 -0.542 5.002 1.00 1.95 C ATOM 697 CG ASP A 47 -9.899 0.295 4.820 1.00 2.42 C ATOM 698 OD1 ASP A 47 -10.755 -0.073 3.987 1.00 3.38 O ATOM 699 OD2 ASP A 47 -10.039 1.280 5.579 1.00 3.09 O ATOM 0 H ASP A 47 -6.163 -0.959 4.605 1.00 1.60 H new ATOM 0 HA ASP A 47 -8.683 -1.668 3.155 1.00 1.58 H new ATOM 0 HB2 ASP A 47 -8.910 -1.422 5.593 1.00 1.95 H new ATOM 0 HB3 ASP A 47 -7.929 0.029 5.576 1.00 1.95 H new ATOM 704 N TYR A 48 -7.443 -0.098 1.469 1.00 1.65 N ATOM 705 CA TYR A 48 -6.740 0.822 0.574 1.00 1.54 C ATOM 706 C TYR A 48 -7.235 0.772 -0.863 1.00 1.48 C ATOM 707 O TYR A 48 -8.103 -0.018 -1.220 1.00 1.62 O ATOM 708 CB TYR A 48 -5.241 0.492 0.605 1.00 1.46 C ATOM 709 CG TYR A 48 -4.618 0.911 1.906 1.00 2.17 C ATOM 710 CD1 TYR A 48 -4.590 2.278 2.216 1.00 3.70 C ATOM 711 CD2 TYR A 48 -4.393 -0.042 2.911 1.00 2.51 C ATOM 712 CE1 TYR A 48 -4.405 2.686 3.541 1.00 5.07 C ATOM 713 CE2 TYR A 48 -4.247 0.372 4.245 1.00 4.04 C ATOM 714 CZ TYR A 48 -4.189 1.737 4.545 1.00 5.15 C ATOM 715 OH TYR A 48 -3.739 2.136 5.768 1.00 6.73 O ATOM 0 H TYR A 48 -7.720 -0.972 1.021 1.00 1.65 H new ATOM 0 HA TYR A 48 -6.936 1.832 0.935 1.00 1.54 H new ATOM 0 HB2 TYR A 48 -5.099 -0.579 0.459 1.00 1.46 H new ATOM 0 HB3 TYR A 48 -4.738 0.996 -0.221 1.00 1.46 H new ATOM 0 HD1 TYR A 48 -4.711 3.013 1.434 1.00 3.70 H new ATOM 0 HD2 TYR A 48 -4.332 -1.091 2.659 1.00 2.51 H new ATOM 0 HE1 TYR A 48 -4.429 3.737 3.789 1.00 5.07 H new ATOM 0 HE2 TYR A 48 -4.180 -0.360 5.036 1.00 4.04 H new ATOM 0 HH TYR A 48 -3.427 3.063 5.715 1.00 6.73 H new ATOM 725 N TYR A 49 -6.639 1.623 -1.696 1.00 1.40 N ATOM 726 CA TYR A 49 -6.728 1.520 -3.138 1.00 1.30 C ATOM 727 C TYR A 49 -6.310 0.103 -3.535 1.00 1.17 C ATOM 728 O TYR A 49 -5.293 -0.390 -3.048 1.00 1.05 O ATOM 729 CB TYR A 49 -5.801 2.565 -3.771 1.00 1.15 C ATOM 730 CG TYR A 49 -5.985 3.965 -3.228 1.00 1.05 C ATOM 731 CD1 TYR A 49 -7.172 4.670 -3.491 1.00 1.27 C ATOM 732 CD2 TYR A 49 -5.047 4.487 -2.318 1.00 1.07 C ATOM 733 CE1 TYR A 49 -7.453 5.853 -2.790 1.00 1.19 C ATOM 734 CE2 TYR A 49 -5.322 5.678 -1.634 1.00 1.19 C ATOM 735 CZ TYR A 49 -6.544 6.333 -1.837 1.00 1.09 C ATOM 736 OH TYR A 49 -6.881 7.385 -1.046 1.00 1.30 O ATOM 0 H TYR A 49 -6.075 2.411 -1.377 1.00 1.40 H new ATOM 0 HA TYR A 49 -7.743 1.708 -3.488 1.00 1.30 H new ATOM 0 HB2 TYR A 49 -4.766 2.259 -3.614 1.00 1.15 H new ATOM 0 HB3 TYR A 49 -5.970 2.580 -4.848 1.00 1.15 H new ATOM 0 HD1 TYR A 49 -7.867 4.302 -4.231 1.00 1.27 H new ATOM 0 HD2 TYR A 49 -4.115 3.969 -2.147 1.00 1.07 H new ATOM 0 HE1 TYR A 49 -8.368 6.393 -2.985 1.00 1.19 H new ATOM 0 HE2 TYR A 49 -4.594 6.091 -0.952 1.00 1.19 H new ATOM 0 HH TYR A 49 -6.138 7.590 -0.440 1.00 1.30 H new ATOM 746 N SER A 50 -7.105 -0.557 -4.372 1.00 1.37 N ATOM 747 CA SER A 50 -6.899 -1.947 -4.753 1.00 1.30 C ATOM 748 C SER A 50 -6.173 -2.072 -6.095 1.00 1.24 C ATOM 749 O SER A 50 -5.844 -3.186 -6.501 1.00 1.39 O ATOM 750 CB SER A 50 -8.256 -2.659 -4.789 1.00 1.51 C ATOM 751 OG SER A 50 -9.181 -1.983 -5.630 1.00 1.96 O ATOM 0 H SER A 50 -7.923 -0.133 -4.810 1.00 1.37 H new ATOM 0 HA SER A 50 -6.257 -2.422 -4.011 1.00 1.30 H new ATOM 0 HB2 SER A 50 -8.122 -3.681 -5.143 1.00 1.51 H new ATOM 0 HB3 SER A 50 -8.661 -2.722 -3.779 1.00 1.51 H new ATOM 0 HG SER A 50 -10.035 -2.465 -5.631 1.00 1.96 H new ATOM 757 N SER A 51 -5.928 -0.958 -6.790 1.00 1.24 N ATOM 758 CA SER A 51 -5.143 -0.903 -8.011 1.00 1.34 C ATOM 759 C SER A 51 -4.211 0.315 -8.008 1.00 1.15 C ATOM 760 O SER A 51 -4.459 1.300 -7.314 1.00 1.03 O ATOM 761 CB SER A 51 -6.063 -1.071 -9.230 1.00 1.76 C ATOM 762 OG SER A 51 -7.279 -0.360 -9.100 1.00 1.89 O ATOM 0 H SER A 51 -6.284 -0.046 -6.504 1.00 1.24 H new ATOM 0 HA SER A 51 -4.452 -1.744 -8.075 1.00 1.34 H new ATOM 0 HB2 SER A 51 -5.541 -0.729 -10.124 1.00 1.76 H new ATOM 0 HB3 SER A 51 -6.280 -2.130 -9.373 1.00 1.76 H new ATOM 0 HG SER A 51 -7.193 0.516 -9.531 1.00 1.89 H new ATOM 768 N TYR A 52 -3.100 0.240 -8.742 1.00 1.18 N ATOM 769 CA TYR A 52 -2.055 1.260 -8.695 1.00 1.07 C ATOM 770 C TYR A 52 -2.595 2.596 -9.193 1.00 1.15 C ATOM 771 O TYR A 52 -2.437 3.630 -8.539 1.00 0.95 O ATOM 772 CB TYR A 52 -0.832 0.801 -9.500 1.00 1.38 C ATOM 773 CG TYR A 52 0.362 1.733 -9.482 1.00 1.58 C ATOM 774 CD1 TYR A 52 0.410 2.824 -10.370 1.00 1.88 C ATOM 775 CD2 TYR A 52 1.491 1.426 -8.699 1.00 1.63 C ATOM 776 CE1 TYR A 52 1.540 3.655 -10.406 1.00 2.14 C ATOM 777 CE2 TYR A 52 2.630 2.247 -8.758 1.00 1.93 C ATOM 778 CZ TYR A 52 2.640 3.382 -9.580 1.00 2.15 C ATOM 779 OH TYR A 52 3.659 4.284 -9.489 1.00 2.53 O ATOM 0 H TYR A 52 -2.901 -0.528 -9.384 1.00 1.18 H new ATOM 0 HA TYR A 52 -1.737 1.401 -7.662 1.00 1.07 H new ATOM 0 HB2 TYR A 52 -0.515 -0.170 -9.120 1.00 1.38 H new ATOM 0 HB3 TYR A 52 -1.138 0.654 -10.536 1.00 1.38 H new ATOM 0 HD1 TYR A 52 -0.425 3.022 -11.025 1.00 1.88 H new ATOM 0 HD2 TYR A 52 1.482 0.560 -8.053 1.00 1.63 H new ATOM 0 HE1 TYR A 52 1.563 4.506 -11.071 1.00 2.14 H new ATOM 0 HE2 TYR A 52 3.501 2.002 -8.168 1.00 1.93 H new ATOM 0 HH TYR A 52 4.343 3.944 -8.875 1.00 2.53 H new ATOM 789 N ARG A 53 -3.203 2.588 -10.379 1.00 1.48 N ATOM 790 CA ARG A 53 -3.763 3.805 -10.937 1.00 1.55 C ATOM 791 C ARG A 53 -4.756 4.467 -9.980 1.00 1.30 C ATOM 792 O ARG A 53 -4.841 5.692 -9.963 1.00 1.19 O ATOM 793 CB ARG A 53 -4.314 3.587 -12.345 1.00 2.09 C ATOM 794 CG ARG A 53 -5.465 2.588 -12.481 1.00 2.09 C ATOM 795 CD ARG A 53 -6.835 3.220 -12.223 1.00 2.20 C ATOM 796 NE ARG A 53 -7.917 2.327 -12.655 1.00 3.08 N ATOM 797 CZ ARG A 53 -9.205 2.450 -12.309 1.00 4.21 C ATOM 798 NH1 ARG A 53 -9.558 3.129 -11.221 1.00 5.04 N ATOM 799 NH2 ARG A 53 -10.112 1.902 -13.104 1.00 5.14 N ATOM 0 H ARG A 53 -3.317 1.759 -10.962 1.00 1.48 H new ATOM 0 HA ARG A 53 -2.949 4.521 -11.052 1.00 1.55 H new ATOM 0 HB2 ARG A 53 -4.650 4.549 -12.733 1.00 2.09 H new ATOM 0 HB3 ARG A 53 -3.496 3.254 -12.984 1.00 2.09 H new ATOM 0 HG2 ARG A 53 -5.451 2.159 -13.483 1.00 2.09 H new ATOM 0 HG3 ARG A 53 -5.311 1.767 -11.781 1.00 2.09 H new ATOM 0 HD2 ARG A 53 -6.943 3.441 -11.161 1.00 2.20 H new ATOM 0 HD3 ARG A 53 -6.908 4.169 -12.755 1.00 2.20 H new ATOM 0 HE ARG A 53 -7.668 1.551 -13.268 1.00 3.08 H new ATOM 0 HH11 ARG A 53 -8.844 3.565 -10.638 1.00 5.04 H new ATOM 0 HH12 ARG A 53 -10.543 3.214 -10.970 1.00 5.04 H new ATOM 0 HH21 ARG A 53 -9.819 1.407 -13.947 1.00 5.14 H new ATOM 0 HH22 ARG A 53 -11.103 1.975 -12.873 1.00 5.14 H new ATOM 813 N ASP A 54 -5.475 3.684 -9.168 1.00 1.31 N ATOM 814 CA ASP A 54 -6.426 4.238 -8.214 1.00 1.24 C ATOM 815 C ASP A 54 -5.665 5.135 -7.262 1.00 0.92 C ATOM 816 O ASP A 54 -5.946 6.327 -7.189 1.00 0.97 O ATOM 817 CB ASP A 54 -7.186 3.173 -7.410 1.00 1.43 C ATOM 818 CG ASP A 54 -8.212 2.449 -8.232 1.00 2.17 C ATOM 819 OD1 ASP A 54 -7.913 2.163 -9.404 1.00 3.73 O ATOM 820 OD2 ASP A 54 -9.298 2.142 -7.706 1.00 2.08 O ATOM 0 H ASP A 54 -5.412 2.666 -9.157 1.00 1.31 H new ATOM 0 HA ASP A 54 -7.179 4.786 -8.781 1.00 1.24 H new ATOM 0 HB2 ASP A 54 -6.475 2.452 -7.007 1.00 1.43 H new ATOM 0 HB3 ASP A 54 -7.676 3.647 -6.560 1.00 1.43 H new ATOM 825 N CYS A 55 -4.675 4.570 -6.569 1.00 0.69 N ATOM 826 CA CYS A 55 -3.791 5.340 -5.698 1.00 0.50 C ATOM 827 C CYS A 55 -3.293 6.592 -6.408 1.00 0.48 C ATOM 828 O CYS A 55 -3.443 7.708 -5.911 1.00 0.59 O ATOM 829 CB CYS A 55 -2.595 4.505 -5.234 1.00 0.50 C ATOM 830 SG CYS A 55 -1.226 5.521 -4.624 1.00 0.77 S ATOM 0 H CYS A 55 -4.466 3.572 -6.596 1.00 0.69 H new ATOM 0 HA CYS A 55 -4.371 5.629 -4.822 1.00 0.50 H new ATOM 0 HB2 CYS A 55 -2.916 3.825 -4.445 1.00 0.50 H new ATOM 0 HB3 CYS A 55 -2.244 3.889 -6.062 1.00 0.50 H new ATOM 835 N PHE A 56 -2.705 6.396 -7.586 1.00 0.60 N ATOM 836 CA PHE A 56 -2.087 7.465 -8.348 1.00 0.74 C ATOM 837 C PHE A 56 -3.095 8.592 -8.551 1.00 0.71 C ATOM 838 O PHE A 56 -2.801 9.752 -8.286 1.00 0.76 O ATOM 839 CB PHE A 56 -1.552 6.905 -9.671 1.00 1.03 C ATOM 840 CG PHE A 56 -0.520 7.785 -10.349 1.00 1.29 C ATOM 841 CD1 PHE A 56 -0.901 8.994 -10.957 1.00 1.81 C ATOM 842 CD2 PHE A 56 0.813 7.345 -10.453 1.00 1.12 C ATOM 843 CE1 PHE A 56 0.029 9.729 -11.706 1.00 2.00 C ATOM 844 CE2 PHE A 56 1.738 8.069 -11.224 1.00 1.29 C ATOM 845 CZ PHE A 56 1.346 9.266 -11.844 1.00 1.69 C ATOM 0 H PHE A 56 -2.647 5.483 -8.037 1.00 0.60 H new ATOM 0 HA PHE A 56 -1.238 7.883 -7.806 1.00 0.74 H new ATOM 0 HB2 PHE A 56 -1.112 5.925 -9.486 1.00 1.03 H new ATOM 0 HB3 PHE A 56 -2.389 6.755 -10.353 1.00 1.03 H new ATOM 0 HD1 PHE A 56 -1.912 9.357 -10.847 1.00 1.81 H new ATOM 0 HD2 PHE A 56 1.126 6.448 -9.939 1.00 1.12 H new ATOM 0 HE1 PHE A 56 -0.269 10.654 -12.178 1.00 2.00 H new ATOM 0 HE2 PHE A 56 2.748 7.705 -11.339 1.00 1.29 H new ATOM 0 HZ PHE A 56 2.058 9.830 -12.427 1.00 1.69 H new ATOM 855 N ASN A 57 -4.290 8.268 -9.020 1.00 0.76 N ATOM 856 CA ASN A 57 -5.253 9.276 -9.419 1.00 0.90 C ATOM 857 C ASN A 57 -6.144 9.692 -8.254 1.00 1.05 C ATOM 858 O ASN A 57 -6.933 10.624 -8.400 1.00 1.57 O ATOM 859 CB ASN A 57 -6.064 8.777 -10.628 1.00 1.45 C ATOM 860 CG ASN A 57 -5.179 8.469 -11.837 1.00 2.56 C ATOM 861 OD1 ASN A 57 -4.137 9.095 -12.030 1.00 3.69 O ATOM 862 ND2 ASN A 57 -5.544 7.491 -12.658 1.00 2.87 N ATOM 0 H ASN A 57 -4.615 7.308 -9.133 1.00 0.76 H new ATOM 0 HA ASN A 57 -4.715 10.174 -9.724 1.00 0.90 H new ATOM 0 HB2 ASN A 57 -6.615 7.880 -10.347 1.00 1.45 H new ATOM 0 HB3 ASN A 57 -6.801 9.531 -10.904 1.00 1.45 H new ATOM 0 HD21 ASN A 57 -4.959 7.252 -13.458 1.00 2.87 H new ATOM 0 HD22 ASN A 57 -6.410 6.979 -12.488 1.00 2.87 H new ATOM 869 N ALA A 58 -6.064 9.008 -7.112 1.00 0.94 N ATOM 870 CA ALA A 58 -6.776 9.368 -5.897 1.00 1.25 C ATOM 871 C ALA A 58 -5.965 10.375 -5.092 1.00 1.34 C ATOM 872 O ALA A 58 -6.535 11.311 -4.534 1.00 1.79 O ATOM 873 CB ALA A 58 -7.032 8.129 -5.037 1.00 1.34 C ATOM 0 H ALA A 58 -5.489 8.172 -7.009 1.00 0.94 H new ATOM 0 HA ALA A 58 -7.731 9.811 -6.181 1.00 1.25 H new ATOM 0 HB1 ALA A 58 -7.566 8.418 -4.132 1.00 1.34 H new ATOM 0 HB2 ALA A 58 -7.632 7.414 -5.599 1.00 1.34 H new ATOM 0 HB3 ALA A 58 -6.081 7.671 -4.766 1.00 1.34 H new ATOM 879 N CYS A 59 -4.654 10.146 -4.972 1.00 1.16 N ATOM 880 CA CYS A 59 -3.801 10.899 -4.057 1.00 1.48 C ATOM 881 C CYS A 59 -2.806 11.814 -4.766 1.00 1.59 C ATOM 882 O CYS A 59 -2.412 12.819 -4.174 1.00 2.08 O ATOM 883 CB CYS A 59 -3.074 9.961 -3.091 1.00 1.58 C ATOM 884 SG CYS A 59 -2.112 10.858 -1.845 1.00 1.96 S ATOM 0 H CYS A 59 -4.158 9.434 -5.507 1.00 1.16 H new ATOM 0 HA CYS A 59 -4.468 11.550 -3.492 1.00 1.48 H new ATOM 0 HB2 CYS A 59 -3.803 9.322 -2.592 1.00 1.58 H new ATOM 0 HB3 CYS A 59 -2.410 9.306 -3.656 1.00 1.58 H new ATOM 889 N ILE A 60 -2.368 11.500 -5.994 1.00 1.28 N ATOM 890 CA ILE A 60 -1.456 12.397 -6.695 1.00 1.59 C ATOM 891 C ILE A 60 -2.312 13.376 -7.486 1.00 1.74 C ATOM 892 O ILE A 60 -2.000 14.579 -7.455 1.00 2.35 O ATOM 893 CB ILE A 60 -0.467 11.636 -7.599 1.00 1.59 C ATOM 894 CG1 ILE A 60 0.203 10.437 -6.934 1.00 1.39 C ATOM 895 CG2 ILE A 60 0.623 12.568 -8.138 1.00 2.14 C ATOM 896 CD1 ILE A 60 0.728 10.619 -5.509 1.00 1.84 C ATOM 0 H ILE A 60 -2.625 10.656 -6.505 1.00 1.28 H new ATOM 0 HA ILE A 60 -0.831 12.930 -5.979 1.00 1.59 H new ATOM 0 HB ILE A 60 -1.084 11.252 -8.412 1.00 1.59 H new ATOM 0 HG12 ILE A 60 -0.512 9.614 -6.926 1.00 1.39 H new ATOM 0 HG13 ILE A 60 1.038 10.127 -7.563 1.00 1.39 H new ATOM 0 HG21 ILE A 60 1.305 12.002 -8.772 1.00 2.14 H new ATOM 0 HG22 ILE A 60 0.164 13.366 -8.721 1.00 2.14 H new ATOM 0 HG23 ILE A 60 1.177 13.000 -7.305 1.00 2.14 H new ATOM 0 HD11 ILE A 60 1.178 9.687 -5.165 1.00 1.84 H new ATOM 0 HD12 ILE A 60 1.478 11.410 -5.496 1.00 1.84 H new ATOM 0 HD13 ILE A 60 -0.096 10.889 -4.849 1.00 1.84 H new