USER MOD reduce.3.24.130724 H: found=0, std=0, add=498, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 498 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 31 ASN : amide:sc= -0.0758 X(o=-0.076,f=-0.11) USER MOD Set 1.2: A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 9 ASN :FLIP amide:sc= -0.475 F(o=-2.4!,f=-0.48) USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= -1.56 K(o=-1.6,f=-7!) USER MOD Single : A 21 LYS NZ :NH3+ 173:sc= 1.14 (180deg=1.13) USER MOD Single : A 22 MET CE :methyl 155:sc= -0.174 (180deg=-0.793) USER MOD Single : A 24 GLN : amide:sc= -0.267 X(o=-0.27,f=-0.28) USER MOD Single : A 26 ASN :FLIP amide:sc= -3.08! C(o=-4.1!,f=-3.1!) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 MET CE :methyl -131:sc= -0.93 (180deg=-4.58!) USER MOD Single : A 30 HIS : no HD1:sc= -0.288 X(o=-0.29,f=0.063) USER MOD Single : A 35 SER OG : rot 73:sc= 1.56 USER MOD Single : A 36 LYS NZ :NH3+ -163:sc= -0.0116 (180deg=-0.213) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ -126:sc= 1.05 (180deg=-0.651!) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 HIS : no HD1:sc= -0.0329 X(o=-0.033,f=-0.16) USER MOD ----------------------------------------------------------------- ATOM 112 N PRO A 7 -11.068 3.094 -10.793 1.00 0.00 N ATOM 113 CA PRO A 7 -11.199 4.093 -9.730 1.00 0.00 C ATOM 114 C PRO A 7 -12.523 3.933 -8.989 1.00 0.00 C ATOM 115 O PRO A 7 -13.597 3.991 -9.592 1.00 0.00 O ATOM 116 CB PRO A 7 -11.156 5.437 -10.474 1.00 0.00 C ATOM 117 CG PRO A 7 -10.580 5.124 -11.814 1.00 0.00 C ATOM 118 CD PRO A 7 -11.002 3.719 -12.124 1.00 0.00 C ATOM 0 HA PRO A 7 -10.417 4.002 -8.976 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -12.153 5.869 -10.565 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -10.542 6.163 -9.941 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -10.948 5.818 -12.569 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -9.494 5.212 -11.803 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -11.966 3.690 -12.632 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -10.284 3.215 -12.772 1.00 0.00 H new ATOM 126 N MET A 8 -12.436 3.718 -7.689 1.00 0.00 N ATOM 127 CA MET A 8 -13.605 3.453 -6.865 1.00 0.00 C ATOM 128 C MET A 8 -13.458 4.208 -5.553 1.00 0.00 C ATOM 129 O MET A 8 -12.397 4.762 -5.293 1.00 0.00 O ATOM 130 CB MET A 8 -13.742 1.945 -6.619 1.00 0.00 C ATOM 131 CG MET A 8 -15.100 1.529 -6.074 1.00 0.00 C ATOM 132 SD MET A 8 -16.450 1.901 -7.211 1.00 0.00 S ATOM 133 CE MET A 8 -17.859 1.300 -6.283 1.00 0.00 C ATOM 0 H MET A 8 -11.556 3.722 -7.174 1.00 0.00 H new ATOM 0 HA MET A 8 -14.508 3.792 -7.373 1.00 0.00 H new ATOM 0 HB2 MET A 8 -13.560 1.416 -7.555 1.00 0.00 H new ATOM 0 HB3 MET A 8 -12.969 1.630 -5.919 1.00 0.00 H new ATOM 0 HG2 MET A 8 -15.091 0.459 -5.865 1.00 0.00 H new ATOM 0 HG3 MET A 8 -15.278 2.037 -5.126 1.00 0.00 H new ATOM 0 HE1 MET A 8 -18.770 1.462 -6.859 1.00 0.00 H new ATOM 0 HE2 MET A 8 -17.738 0.235 -6.087 1.00 0.00 H new ATOM 0 HE3 MET A 8 -17.928 1.837 -5.337 1.00 0.00 H new ATOM 143 N ASN A 9 -14.521 4.267 -4.755 1.00 0.00 N ATOM 144 CA ASN A 9 -14.471 4.960 -3.466 1.00 0.00 C ATOM 145 C ASN A 9 -13.410 4.355 -2.535 1.00 0.00 C ATOM 146 O ASN A 9 -12.817 3.310 -2.832 1.00 0.00 O ATOM 147 CB ASN A 9 -15.858 4.958 -2.782 1.00 0.00 C ATOM 148 CG ASN A 9 -16.230 3.645 -2.098 1.00 0.00 C ATOM 149 OD1 ASN A 9 -15.582 2.565 -2.484 1.00 0.00 O flip ATOM 150 ND2 ASN A 9 -17.063 3.615 -1.193 1.00 0.00 N flip ATOM 0 H ASN A 9 -15.424 3.846 -4.974 1.00 0.00 H new ATOM 0 HA ASN A 9 -14.185 5.993 -3.666 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -15.884 5.758 -2.042 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -16.617 5.190 -3.529 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -17.548 4.469 -0.918 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -17.269 2.736 -0.718 1.00 0.00 H new ATOM 157 N ALA A 10 -13.251 4.996 -1.386 1.00 0.00 N ATOM 158 CA ALA A 10 -12.206 4.695 -0.408 1.00 0.00 C ATOM 159 C ALA A 10 -12.002 3.203 -0.111 1.00 0.00 C ATOM 160 O ALA A 10 -10.856 2.761 -0.029 1.00 0.00 O ATOM 161 CB ALA A 10 -12.527 5.422 0.889 1.00 0.00 C ATOM 0 H ALA A 10 -13.860 5.761 -1.097 1.00 0.00 H new ATOM 0 HA ALA A 10 -11.271 5.035 -0.853 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -11.755 5.206 1.628 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -12.563 6.496 0.705 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -13.493 5.086 1.265 1.00 0.00 H new ATOM 167 N PHE A 11 -13.078 2.426 0.047 1.00 0.00 N ATOM 168 CA PHE A 11 -12.931 1.029 0.482 1.00 0.00 C ATOM 169 C PHE A 11 -12.027 0.234 -0.457 1.00 0.00 C ATOM 170 O PHE A 11 -11.091 -0.432 -0.016 1.00 0.00 O ATOM 171 CB PHE A 11 -14.282 0.317 0.608 1.00 0.00 C ATOM 172 CG PHE A 11 -14.140 -1.087 1.140 1.00 0.00 C ATOM 173 CD1 PHE A 11 -13.815 -1.298 2.469 1.00 0.00 C ATOM 174 CD2 PHE A 11 -14.306 -2.186 0.312 1.00 0.00 C ATOM 175 CE1 PHE A 11 -13.659 -2.578 2.966 1.00 0.00 C ATOM 176 CE2 PHE A 11 -14.155 -3.472 0.806 1.00 0.00 C ATOM 177 CZ PHE A 11 -13.828 -3.667 2.138 1.00 0.00 C ATOM 0 H PHE A 11 -14.039 2.728 -0.114 1.00 0.00 H new ATOM 0 HA PHE A 11 -12.468 1.071 1.468 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -14.932 0.890 1.269 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -14.767 0.286 -0.368 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -13.682 -0.451 3.126 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -14.555 -2.039 -0.728 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -13.404 -2.725 4.005 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -14.292 -4.321 0.153 1.00 0.00 H new ATOM 0 HZ PHE A 11 -13.706 -4.668 2.526 1.00 0.00 H new ATOM 187 N MET A 12 -12.294 0.314 -1.752 1.00 0.00 N ATOM 188 CA MET A 12 -11.498 -0.426 -2.720 1.00 0.00 C ATOM 189 C MET A 12 -10.146 0.242 -2.900 1.00 0.00 C ATOM 190 O MET A 12 -9.134 -0.429 -3.093 1.00 0.00 O ATOM 191 CB MET A 12 -12.222 -0.551 -4.061 1.00 0.00 C ATOM 192 CG MET A 12 -13.439 -1.459 -4.006 1.00 0.00 C ATOM 193 SD MET A 12 -14.177 -1.735 -5.629 1.00 0.00 S ATOM 194 CE MET A 12 -15.553 -2.797 -5.189 1.00 0.00 C ATOM 0 H MET A 12 -13.045 0.876 -2.153 1.00 0.00 H new ATOM 0 HA MET A 12 -11.346 -1.435 -2.335 1.00 0.00 H new ATOM 0 HB2 MET A 12 -12.532 0.440 -4.392 1.00 0.00 H new ATOM 0 HB3 MET A 12 -11.526 -0.933 -4.807 1.00 0.00 H new ATOM 0 HG2 MET A 12 -13.152 -2.418 -3.574 1.00 0.00 H new ATOM 0 HG3 MET A 12 -14.184 -1.021 -3.342 1.00 0.00 H new ATOM 0 HE1 MET A 12 -16.112 -3.059 -6.087 1.00 0.00 H new ATOM 0 HE2 MET A 12 -15.176 -3.705 -4.719 1.00 0.00 H new ATOM 0 HE3 MET A 12 -16.208 -2.274 -4.493 1.00 0.00 H new ATOM 204 N VAL A 13 -10.143 1.566 -2.796 1.00 0.00 N ATOM 205 CA VAL A 13 -8.919 2.354 -2.875 1.00 0.00 C ATOM 206 C VAL A 13 -7.893 1.817 -1.911 1.00 0.00 C ATOM 207 O VAL A 13 -6.791 1.458 -2.300 1.00 0.00 O ATOM 208 CB VAL A 13 -9.165 3.835 -2.526 1.00 0.00 C ATOM 209 CG1 VAL A 13 -7.846 4.577 -2.414 1.00 0.00 C ATOM 210 CG2 VAL A 13 -10.042 4.490 -3.568 1.00 0.00 C ATOM 0 H VAL A 13 -10.986 2.122 -2.655 1.00 0.00 H new ATOM 0 HA VAL A 13 -8.564 2.283 -3.903 1.00 0.00 H new ATOM 0 HB VAL A 13 -9.677 3.879 -1.565 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -8.036 5.622 -2.167 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -7.239 4.124 -1.630 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -7.314 4.520 -3.364 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -10.204 5.535 -3.303 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -9.555 4.434 -4.541 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -11.001 3.974 -3.612 1.00 0.00 H new ATOM 220 N TRP A 14 -8.285 1.737 -0.654 1.00 0.00 N ATOM 221 CA TRP A 14 -7.397 1.280 0.385 1.00 0.00 C ATOM 222 C TRP A 14 -7.123 -0.208 0.246 1.00 0.00 C ATOM 223 O TRP A 14 -6.087 -0.684 0.676 1.00 0.00 O ATOM 224 CB TRP A 14 -7.968 1.600 1.757 1.00 0.00 C ATOM 225 CG TRP A 14 -7.010 1.328 2.875 1.00 0.00 C ATOM 226 CD1 TRP A 14 -5.745 1.824 3.015 1.00 0.00 C ATOM 227 CD2 TRP A 14 -7.249 0.503 4.013 1.00 0.00 C ATOM 228 NE1 TRP A 14 -5.180 1.341 4.169 1.00 0.00 N ATOM 229 CE2 TRP A 14 -6.085 0.529 4.799 1.00 0.00 C ATOM 230 CE3 TRP A 14 -8.337 -0.259 4.440 1.00 0.00 C ATOM 231 CZ2 TRP A 14 -5.980 -0.181 5.991 1.00 0.00 C ATOM 232 CZ3 TRP A 14 -8.231 -0.963 5.619 1.00 0.00 C ATOM 233 CH2 TRP A 14 -7.060 -0.920 6.383 1.00 0.00 C ATOM 0 H TRP A 14 -9.220 1.986 -0.331 1.00 0.00 H new ATOM 0 HA TRP A 14 -6.449 1.808 0.280 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -8.260 2.650 1.785 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -8.873 1.013 1.912 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -5.262 2.496 2.321 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -4.240 1.552 4.503 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -9.245 -0.296 3.857 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -5.078 -0.149 6.584 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -9.066 -1.558 5.959 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -7.009 -1.483 7.303 1.00 0.00 H new ATOM 244 N SER A 15 -8.049 -0.949 -0.354 1.00 0.00 N ATOM 245 CA SER A 15 -7.833 -2.371 -0.556 1.00 0.00 C ATOM 246 C SER A 15 -6.568 -2.581 -1.389 1.00 0.00 C ATOM 247 O SER A 15 -5.600 -3.209 -0.933 1.00 0.00 O ATOM 248 CB SER A 15 -9.052 -3.005 -1.235 1.00 0.00 C ATOM 249 OG SER A 15 -8.904 -4.410 -1.360 1.00 0.00 O ATOM 0 H SER A 15 -8.940 -0.594 -0.702 1.00 0.00 H new ATOM 0 HA SER A 15 -7.700 -2.858 0.410 1.00 0.00 H new ATOM 0 HB2 SER A 15 -9.949 -2.782 -0.657 1.00 0.00 H new ATOM 0 HB3 SER A 15 -9.191 -2.563 -2.222 1.00 0.00 H new ATOM 0 HG SER A 15 -9.698 -4.785 -1.795 1.00 0.00 H new ATOM 255 N ARG A 16 -6.540 -2.001 -2.587 1.00 0.00 N ATOM 256 CA ARG A 16 -5.358 -2.140 -3.428 1.00 0.00 C ATOM 257 C ARG A 16 -4.248 -1.208 -2.959 1.00 0.00 C ATOM 258 O ARG A 16 -3.074 -1.530 -3.095 1.00 0.00 O ATOM 259 CB ARG A 16 -5.640 -1.931 -4.926 1.00 0.00 C ATOM 260 CG ARG A 16 -6.788 -0.993 -5.266 1.00 0.00 C ATOM 261 CD ARG A 16 -8.063 -1.774 -5.547 1.00 0.00 C ATOM 262 NE ARG A 16 -8.998 -1.034 -6.396 1.00 0.00 N ATOM 263 CZ ARG A 16 -10.130 -1.554 -6.880 1.00 0.00 C ATOM 264 NH1 ARG A 16 -10.499 -2.783 -6.538 1.00 0.00 N ATOM 265 NH2 ARG A 16 -10.899 -0.849 -7.698 1.00 0.00 N ATOM 0 H ARG A 16 -7.298 -1.447 -2.986 1.00 0.00 H new ATOM 0 HA ARG A 16 -5.032 -3.174 -3.319 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -4.734 -1.549 -5.396 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -5.846 -2.903 -5.375 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -6.955 -0.302 -4.440 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -6.526 -0.392 -6.137 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -7.808 -2.718 -6.029 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -8.550 -2.019 -4.603 1.00 0.00 H new ATOM 0 HE ARG A 16 -8.773 -0.067 -6.631 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -9.918 -3.332 -5.905 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -11.363 -3.178 -6.909 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -10.628 0.098 -7.963 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -11.761 -1.254 -8.063 1.00 0.00 H new ATOM 279 N GLY A 17 -4.627 -0.074 -2.383 1.00 0.00 N ATOM 280 CA GLY A 17 -3.656 0.892 -1.902 1.00 0.00 C ATOM 281 C GLY A 17 -2.823 0.357 -0.757 1.00 0.00 C ATOM 282 O GLY A 17 -1.603 0.486 -0.767 1.00 0.00 O ATOM 0 H GLY A 17 -5.600 0.196 -2.239 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -2.998 1.180 -2.722 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -4.175 1.794 -1.578 1.00 0.00 H new ATOM 286 N GLN A 18 -3.480 -0.252 0.226 1.00 0.00 N ATOM 287 CA GLN A 18 -2.793 -0.840 1.370 1.00 0.00 C ATOM 288 C GLN A 18 -1.870 -1.952 0.897 1.00 0.00 C ATOM 289 O GLN A 18 -0.736 -2.061 1.358 1.00 0.00 O ATOM 290 CB GLN A 18 -3.808 -1.381 2.388 1.00 0.00 C ATOM 291 CG GLN A 18 -3.214 -1.875 3.703 1.00 0.00 C ATOM 292 CD GLN A 18 -2.631 -0.764 4.563 1.00 0.00 C ATOM 293 OE1 GLN A 18 -2.143 0.247 4.061 1.00 0.00 O ATOM 294 NE2 GLN A 18 -2.701 -0.938 5.876 1.00 0.00 N ATOM 0 H GLN A 18 -4.495 -0.351 0.252 1.00 0.00 H new ATOM 0 HA GLN A 18 -2.198 -0.069 1.860 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -4.531 -0.595 2.608 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -4.358 -2.201 1.927 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -3.988 -2.394 4.269 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -2.433 -2.604 3.488 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -3.113 -1.790 6.256 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -2.343 -0.220 6.505 1.00 0.00 H new ATOM 303 N ARG A 19 -2.353 -2.769 -0.041 1.00 0.00 N ATOM 304 CA ARG A 19 -1.507 -3.785 -0.661 1.00 0.00 C ATOM 305 C ARG A 19 -0.306 -3.136 -1.359 1.00 0.00 C ATOM 306 O ARG A 19 0.825 -3.606 -1.234 1.00 0.00 O ATOM 307 CB ARG A 19 -2.303 -4.622 -1.669 1.00 0.00 C ATOM 308 CG ARG A 19 -3.368 -5.511 -1.041 1.00 0.00 C ATOM 309 CD ARG A 19 -4.114 -6.309 -2.101 1.00 0.00 C ATOM 310 NE ARG A 19 -5.090 -7.232 -1.518 1.00 0.00 N ATOM 311 CZ ARG A 19 -5.905 -8.013 -2.234 1.00 0.00 C ATOM 312 NH1 ARG A 19 -5.855 -7.997 -3.561 1.00 0.00 N ATOM 313 NH2 ARG A 19 -6.759 -8.818 -1.618 1.00 0.00 N ATOM 0 H ARG A 19 -3.314 -2.747 -0.383 1.00 0.00 H new ATOM 0 HA ARG A 19 -1.145 -4.443 0.129 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -2.781 -3.952 -2.384 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -1.610 -5.247 -2.232 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -2.903 -6.193 -0.329 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -4.073 -4.897 -0.480 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -4.625 -5.623 -2.777 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -3.398 -6.872 -2.700 1.00 0.00 H new ATOM 0 HE ARG A 19 -5.152 -7.282 -0.501 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -5.192 -7.387 -4.039 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -6.479 -8.595 -4.102 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -6.794 -8.841 -0.599 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -7.381 -9.414 -2.163 1.00 0.00 H new ATOM 327 N ARG A 20 -0.563 -2.047 -2.079 1.00 0.00 N ATOM 328 CA ARG A 20 0.478 -1.347 -2.830 1.00 0.00 C ATOM 329 C ARG A 20 1.501 -0.691 -1.910 1.00 0.00 C ATOM 330 O ARG A 20 2.695 -0.979 -1.998 1.00 0.00 O ATOM 331 CB ARG A 20 -0.146 -0.284 -3.738 1.00 0.00 C ATOM 332 CG ARG A 20 -0.803 -0.845 -4.991 1.00 0.00 C ATOM 333 CD ARG A 20 0.232 -1.342 -5.986 1.00 0.00 C ATOM 334 NE ARG A 20 1.117 -0.265 -6.433 1.00 0.00 N ATOM 335 CZ ARG A 20 2.139 -0.434 -7.275 1.00 0.00 C ATOM 336 NH1 ARG A 20 2.402 -1.634 -7.781 1.00 0.00 N ATOM 337 NH2 ARG A 20 2.899 0.599 -7.612 1.00 0.00 N ATOM 0 H ARG A 20 -1.489 -1.627 -2.159 1.00 0.00 H new ATOM 0 HA ARG A 20 0.995 -2.092 -3.435 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -0.890 0.273 -3.169 1.00 0.00 H new ATOM 0 HB3 ARG A 20 0.627 0.426 -4.033 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -1.470 -1.663 -4.719 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -1.417 -0.075 -5.457 1.00 0.00 H new ATOM 0 HD2 ARG A 20 0.825 -2.134 -5.529 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -0.273 -1.779 -6.848 1.00 0.00 H new ATOM 0 HE ARG A 20 0.941 0.675 -6.078 1.00 0.00 H new ATOM 0 HH11 ARG A 20 1.821 -2.433 -7.527 1.00 0.00 H new ATOM 0 HH12 ARG A 20 3.184 -1.756 -8.424 1.00 0.00 H new ATOM 0 HH21 ARG A 20 2.703 1.523 -7.228 1.00 0.00 H new ATOM 0 HH22 ARG A 20 3.680 0.469 -8.255 1.00 0.00 H new ATOM 351 N LYS A 21 1.035 0.189 -1.032 1.00 0.00 N ATOM 352 CA LYS A 21 1.931 0.957 -0.180 1.00 0.00 C ATOM 353 C LYS A 21 2.742 0.045 0.739 1.00 0.00 C ATOM 354 O LYS A 21 3.941 0.242 0.905 1.00 0.00 O ATOM 355 CB LYS A 21 1.150 2.017 0.625 1.00 0.00 C ATOM 356 CG LYS A 21 0.152 1.459 1.634 1.00 0.00 C ATOM 357 CD LYS A 21 0.768 1.317 3.018 1.00 0.00 C ATOM 358 CE LYS A 21 1.031 2.673 3.656 1.00 0.00 C ATOM 359 NZ LYS A 21 1.835 2.554 4.899 1.00 0.00 N ATOM 0 H LYS A 21 0.044 0.387 -0.892 1.00 0.00 H new ATOM 0 HA LYS A 21 2.638 1.481 -0.823 1.00 0.00 H new ATOM 0 HB2 LYS A 21 1.864 2.647 1.155 1.00 0.00 H new ATOM 0 HB3 LYS A 21 0.615 2.660 -0.074 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -0.716 2.116 1.688 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -0.205 0.487 1.293 1.00 0.00 H new ATOM 0 HD2 LYS A 21 0.101 0.737 3.656 1.00 0.00 H new ATOM 0 HD3 LYS A 21 1.703 0.761 2.946 1.00 0.00 H new ATOM 0 HE2 LYS A 21 1.554 3.313 2.945 1.00 0.00 H new ATOM 0 HE3 LYS A 21 0.081 3.158 3.883 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 2.093 3.503 5.238 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 1.277 2.066 5.628 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 2.699 2.010 4.703 1.00 0.00 H new ATOM 373 N MET A 22 2.097 -0.974 1.297 1.00 0.00 N ATOM 374 CA MET A 22 2.754 -1.865 2.245 1.00 0.00 C ATOM 375 C MET A 22 3.904 -2.608 1.579 1.00 0.00 C ATOM 376 O MET A 22 5.032 -2.589 2.071 1.00 0.00 O ATOM 377 CB MET A 22 1.757 -2.874 2.816 1.00 0.00 C ATOM 378 CG MET A 22 2.309 -3.669 3.986 1.00 0.00 C ATOM 379 SD MET A 22 2.446 -2.685 5.494 1.00 0.00 S ATOM 380 CE MET A 22 0.714 -2.368 5.833 1.00 0.00 C ATOM 0 H MET A 22 1.121 -1.203 1.109 1.00 0.00 H new ATOM 0 HA MET A 22 3.149 -1.255 3.057 1.00 0.00 H new ATOM 0 HB2 MET A 22 0.859 -2.345 3.136 1.00 0.00 H new ATOM 0 HB3 MET A 22 1.456 -3.563 2.027 1.00 0.00 H new ATOM 0 HG2 MET A 22 1.663 -4.527 4.174 1.00 0.00 H new ATOM 0 HG3 MET A 22 3.291 -4.061 3.722 1.00 0.00 H new ATOM 0 HE1 MET A 22 0.580 -2.180 6.898 1.00 0.00 H new ATOM 0 HE2 MET A 22 0.386 -1.496 5.267 1.00 0.00 H new ATOM 0 HE3 MET A 22 0.121 -3.235 5.540 1.00 0.00 H new ATOM 390 N ALA A 23 3.615 -3.239 0.446 1.00 0.00 N ATOM 391 CA ALA A 23 4.606 -4.042 -0.261 1.00 0.00 C ATOM 392 C ALA A 23 5.757 -3.186 -0.786 1.00 0.00 C ATOM 393 O ALA A 23 6.890 -3.653 -0.893 1.00 0.00 O ATOM 394 CB ALA A 23 3.952 -4.800 -1.405 1.00 0.00 C ATOM 0 H ALA A 23 2.700 -3.210 -0.003 1.00 0.00 H new ATOM 0 HA ALA A 23 5.021 -4.755 0.451 1.00 0.00 H new ATOM 0 HB1 ALA A 23 4.704 -5.395 -1.924 1.00 0.00 H new ATOM 0 HB2 ALA A 23 3.178 -5.458 -1.010 1.00 0.00 H new ATOM 0 HB3 ALA A 23 3.505 -4.092 -2.103 1.00 0.00 H new ATOM 400 N GLN A 24 5.465 -1.938 -1.119 1.00 0.00 N ATOM 401 CA GLN A 24 6.483 -1.032 -1.644 1.00 0.00 C ATOM 402 C GLN A 24 7.317 -0.420 -0.524 1.00 0.00 C ATOM 403 O GLN A 24 8.511 -0.174 -0.695 1.00 0.00 O ATOM 404 CB GLN A 24 5.829 0.065 -2.485 1.00 0.00 C ATOM 405 CG GLN A 24 5.732 -0.269 -3.968 1.00 0.00 C ATOM 406 CD GLN A 24 5.271 -1.691 -4.240 1.00 0.00 C ATOM 407 OE1 GLN A 24 6.083 -2.605 -4.374 1.00 0.00 O ATOM 408 NE2 GLN A 24 3.966 -1.890 -4.313 1.00 0.00 N ATOM 0 H GLN A 24 4.535 -1.527 -1.037 1.00 0.00 H new ATOM 0 HA GLN A 24 7.155 -1.612 -2.277 1.00 0.00 H new ATOM 0 HB2 GLN A 24 4.828 0.256 -2.099 1.00 0.00 H new ATOM 0 HB3 GLN A 24 6.398 0.987 -2.367 1.00 0.00 H new ATOM 0 HG2 GLN A 24 5.041 0.426 -4.444 1.00 0.00 H new ATOM 0 HG3 GLN A 24 6.707 -0.117 -4.431 1.00 0.00 H new ATOM 0 HE21 GLN A 24 3.323 -1.107 -4.197 1.00 0.00 H new ATOM 0 HE22 GLN A 24 3.602 -2.827 -4.486 1.00 0.00 H new ATOM 417 N GLU A 25 6.689 -0.175 0.616 1.00 0.00 N ATOM 418 CA GLU A 25 7.383 0.395 1.766 1.00 0.00 C ATOM 419 C GLU A 25 8.196 -0.661 2.500 1.00 0.00 C ATOM 420 O GLU A 25 9.378 -0.465 2.782 1.00 0.00 O ATOM 421 CB GLU A 25 6.379 1.028 2.729 1.00 0.00 C ATOM 422 CG GLU A 25 5.750 2.302 2.201 1.00 0.00 C ATOM 423 CD GLU A 25 4.623 2.794 3.082 1.00 0.00 C ATOM 424 OE1 GLU A 25 4.295 2.116 4.082 1.00 0.00 O ATOM 425 OE2 GLU A 25 4.052 3.860 2.775 1.00 0.00 O ATOM 0 H GLU A 25 5.698 -0.362 0.772 1.00 0.00 H new ATOM 0 HA GLU A 25 8.065 1.160 1.396 1.00 0.00 H new ATOM 0 HB2 GLU A 25 5.591 0.306 2.945 1.00 0.00 H new ATOM 0 HB3 GLU A 25 6.880 1.244 3.672 1.00 0.00 H new ATOM 0 HG2 GLU A 25 6.513 3.077 2.125 1.00 0.00 H new ATOM 0 HG3 GLU A 25 5.371 2.127 1.194 1.00 0.00 H new ATOM 432 N ASN A 26 7.562 -1.786 2.796 1.00 0.00 N ATOM 433 CA ASN A 26 8.182 -2.818 3.614 1.00 0.00 C ATOM 434 C ASN A 26 7.479 -4.161 3.415 1.00 0.00 C ATOM 435 O ASN A 26 6.539 -4.506 4.131 1.00 0.00 O ATOM 436 CB ASN A 26 8.214 -2.411 5.107 1.00 0.00 C ATOM 437 CG ASN A 26 6.842 -2.230 5.766 1.00 0.00 C ATOM 438 OD1 ASN A 26 5.824 -1.877 4.994 1.00 0.00 O flip ATOM 439 ND2 ASN A 26 6.705 -2.409 6.975 1.00 0.00 N flip ATOM 0 H ASN A 26 6.617 -2.008 2.482 1.00 0.00 H new ATOM 0 HA ASN A 26 9.216 -2.930 3.288 1.00 0.00 H new ATOM 0 HB2 ASN A 26 8.768 -3.169 5.661 1.00 0.00 H new ATOM 0 HB3 ASN A 26 8.770 -1.478 5.200 1.00 0.00 H new ATOM 0 HD21 ASN A 26 7.507 -2.680 7.544 1.00 0.00 H new ATOM 0 HD22 ASN A 26 5.790 -2.286 7.408 1.00 0.00 H new ATOM 446 N PRO A 27 7.903 -4.925 2.402 1.00 0.00 N ATOM 447 CA PRO A 27 7.292 -6.217 2.083 1.00 0.00 C ATOM 448 C PRO A 27 7.642 -7.300 3.107 1.00 0.00 C ATOM 449 O PRO A 27 8.291 -8.298 2.785 1.00 0.00 O ATOM 450 CB PRO A 27 7.882 -6.557 0.711 1.00 0.00 C ATOM 451 CG PRO A 27 9.193 -5.849 0.675 1.00 0.00 C ATOM 452 CD PRO A 27 9.013 -4.595 1.488 1.00 0.00 C ATOM 0 HA PRO A 27 6.203 -6.167 2.093 1.00 0.00 H new ATOM 0 HB2 PRO A 27 8.010 -7.633 0.591 1.00 0.00 H new ATOM 0 HB3 PRO A 27 7.229 -6.222 -0.095 1.00 0.00 H new ATOM 0 HG2 PRO A 27 9.984 -6.473 1.091 1.00 0.00 H new ATOM 0 HG3 PRO A 27 9.480 -5.611 -0.349 1.00 0.00 H new ATOM 0 HD2 PRO A 27 9.920 -4.340 2.036 1.00 0.00 H new ATOM 0 HD3 PRO A 27 8.771 -3.740 0.857 1.00 0.00 H new ATOM 460 N LYS A 28 7.206 -7.097 4.344 1.00 0.00 N ATOM 461 CA LYS A 28 7.377 -8.095 5.391 1.00 0.00 C ATOM 462 C LYS A 28 6.230 -9.100 5.329 1.00 0.00 C ATOM 463 O LYS A 28 6.376 -10.259 5.719 1.00 0.00 O ATOM 464 CB LYS A 28 7.454 -7.423 6.767 1.00 0.00 C ATOM 465 CG LYS A 28 6.329 -6.434 7.030 1.00 0.00 C ATOM 466 CD LYS A 28 6.484 -5.747 8.375 1.00 0.00 C ATOM 467 CE LYS A 28 5.385 -4.719 8.597 1.00 0.00 C ATOM 468 NZ LYS A 28 5.532 -4.006 9.891 1.00 0.00 N ATOM 0 H LYS A 28 6.730 -6.247 4.647 1.00 0.00 H new ATOM 0 HA LYS A 28 8.315 -8.628 5.233 1.00 0.00 H new ATOM 0 HB2 LYS A 28 7.436 -8.193 7.539 1.00 0.00 H new ATOM 0 HB3 LYS A 28 8.409 -6.905 6.855 1.00 0.00 H new ATOM 0 HG2 LYS A 28 6.312 -5.684 6.239 1.00 0.00 H new ATOM 0 HG3 LYS A 28 5.372 -6.955 6.996 1.00 0.00 H new ATOM 0 HD2 LYS A 28 6.456 -6.491 9.172 1.00 0.00 H new ATOM 0 HD3 LYS A 28 7.458 -5.260 8.427 1.00 0.00 H new ATOM 0 HE2 LYS A 28 5.398 -3.995 7.782 1.00 0.00 H new ATOM 0 HE3 LYS A 28 4.415 -5.215 8.567 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 4.761 -3.316 9.997 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 5.493 -4.692 10.672 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 6.446 -3.509 9.912 1.00 0.00 H new ATOM 482 N MET A 29 5.094 -8.642 4.828 1.00 0.00 N ATOM 483 CA MET A 29 3.969 -9.519 4.536 1.00 0.00 C ATOM 484 C MET A 29 3.768 -9.588 3.029 1.00 0.00 C ATOM 485 O MET A 29 4.301 -8.755 2.294 1.00 0.00 O ATOM 486 CB MET A 29 2.685 -9.044 5.228 1.00 0.00 C ATOM 487 CG MET A 29 2.277 -7.620 4.881 1.00 0.00 C ATOM 488 SD MET A 29 3.175 -6.381 5.830 1.00 0.00 S ATOM 489 CE MET A 29 2.585 -6.741 7.481 1.00 0.00 C ATOM 0 H MET A 29 4.925 -7.659 4.613 1.00 0.00 H new ATOM 0 HA MET A 29 4.194 -10.512 4.924 1.00 0.00 H new ATOM 0 HB2 MET A 29 1.871 -9.718 4.960 1.00 0.00 H new ATOM 0 HB3 MET A 29 2.819 -9.118 6.307 1.00 0.00 H new ATOM 0 HG2 MET A 29 2.446 -7.448 3.818 1.00 0.00 H new ATOM 0 HG3 MET A 29 1.208 -7.501 5.058 1.00 0.00 H new ATOM 0 HE1 MET A 29 2.264 -5.817 7.962 1.00 0.00 H new ATOM 0 HE2 MET A 29 1.744 -7.432 7.424 1.00 0.00 H new ATOM 0 HE3 MET A 29 3.387 -7.194 8.063 1.00 0.00 H new ATOM 499 N HIS A 30 3.015 -10.577 2.572 1.00 0.00 N ATOM 500 CA HIS A 30 2.860 -10.816 1.144 1.00 0.00 C ATOM 501 C HIS A 30 1.705 -10.006 0.560 1.00 0.00 C ATOM 502 O HIS A 30 1.931 -9.010 -0.124 1.00 0.00 O ATOM 503 CB HIS A 30 2.653 -12.308 0.863 1.00 0.00 C ATOM 504 CG HIS A 30 3.732 -13.184 1.422 1.00 0.00 C ATOM 505 ND1 HIS A 30 4.880 -13.507 0.731 1.00 0.00 N ATOM 506 CD2 HIS A 30 3.830 -13.802 2.621 1.00 0.00 C ATOM 507 CE1 HIS A 30 5.637 -14.286 1.481 1.00 0.00 C ATOM 508 NE2 HIS A 30 5.021 -14.479 2.632 1.00 0.00 N ATOM 0 H HIS A 30 2.502 -11.227 3.168 1.00 0.00 H new ATOM 0 HA HIS A 30 3.779 -10.489 0.658 1.00 0.00 H new ATOM 0 HB2 HIS A 30 1.695 -12.617 1.280 1.00 0.00 H new ATOM 0 HB3 HIS A 30 2.596 -12.461 -0.215 1.00 0.00 H new ATOM 0 HD2 HIS A 30 3.105 -13.768 3.421 1.00 0.00 H new ATOM 0 HE1 HIS A 30 6.596 -14.695 1.201 1.00 0.00 H new ATOM 0 HE2 HIS A 30 5.375 -15.042 3.406 1.00 0.00 H new ATOM 517 N ASN A 31 0.467 -10.429 0.822 1.00 0.00 N ATOM 518 CA ASN A 31 -0.703 -9.750 0.257 1.00 0.00 C ATOM 519 C ASN A 31 -2.007 -10.215 0.909 1.00 0.00 C ATOM 520 O ASN A 31 -2.889 -9.399 1.192 1.00 0.00 O ATOM 521 CB ASN A 31 -0.774 -9.936 -1.270 1.00 0.00 C ATOM 522 CG ASN A 31 -0.819 -11.391 -1.709 1.00 0.00 C ATOM 523 OD1 ASN A 31 -1.891 -11.981 -1.839 1.00 0.00 O ATOM 524 ND2 ASN A 31 0.346 -11.973 -1.965 1.00 0.00 N ATOM 0 H ASN A 31 0.248 -11.230 1.415 1.00 0.00 H new ATOM 0 HA ASN A 31 -0.583 -8.688 0.472 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -1.659 -9.424 -1.648 1.00 0.00 H new ATOM 0 HB3 ASN A 31 0.091 -9.455 -1.726 1.00 0.00 H new ATOM 0 HD21 ASN A 31 0.373 -12.942 -2.281 1.00 0.00 H new ATOM 0 HD22 ASN A 31 1.214 -11.451 -1.845 1.00 0.00 H new ATOM 531 N SER A 32 -2.131 -11.511 1.159 1.00 0.00 N ATOM 532 CA SER A 32 -3.337 -12.052 1.776 1.00 0.00 C ATOM 533 C SER A 32 -3.469 -11.544 3.205 1.00 0.00 C ATOM 534 O SER A 32 -4.561 -11.189 3.657 1.00 0.00 O ATOM 535 CB SER A 32 -3.301 -13.580 1.758 1.00 0.00 C ATOM 536 OG SER A 32 -3.133 -14.069 0.438 1.00 0.00 O ATOM 0 H SER A 32 -1.415 -12.206 0.946 1.00 0.00 H new ATOM 0 HA SER A 32 -4.203 -11.717 1.205 1.00 0.00 H new ATOM 0 HB2 SER A 32 -2.485 -13.935 2.388 1.00 0.00 H new ATOM 0 HB3 SER A 32 -4.225 -13.974 2.181 1.00 0.00 H new ATOM 0 HG SER A 32 -3.111 -15.049 0.452 1.00 0.00 H new ATOM 542 N GLU A 33 -2.341 -11.483 3.900 1.00 0.00 N ATOM 543 CA GLU A 33 -2.305 -11.017 5.277 1.00 0.00 C ATOM 544 C GLU A 33 -2.734 -9.560 5.330 1.00 0.00 C ATOM 545 O GLU A 33 -3.483 -9.148 6.216 1.00 0.00 O ATOM 546 CB GLU A 33 -0.899 -11.161 5.872 1.00 0.00 C ATOM 547 CG GLU A 33 -0.187 -12.451 5.493 1.00 0.00 C ATOM 548 CD GLU A 33 0.618 -12.316 4.211 1.00 0.00 C ATOM 549 OE1 GLU A 33 0.020 -12.344 3.112 1.00 0.00 O ATOM 550 OE2 GLU A 33 1.849 -12.166 4.294 1.00 0.00 O ATOM 0 H GLU A 33 -1.431 -11.754 3.527 1.00 0.00 H new ATOM 0 HA GLU A 33 -2.990 -11.628 5.865 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -0.292 -10.316 5.548 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -0.969 -11.104 6.958 1.00 0.00 H new ATOM 0 HG2 GLU A 33 0.476 -12.748 6.305 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -0.922 -13.247 5.374 1.00 0.00 H new ATOM 557 N ILE A 34 -2.271 -8.797 4.342 1.00 0.00 N ATOM 558 CA ILE A 34 -2.637 -7.392 4.205 1.00 0.00 C ATOM 559 C ILE A 34 -4.149 -7.254 4.089 1.00 0.00 C ATOM 560 O ILE A 34 -4.743 -6.335 4.639 1.00 0.00 O ATOM 561 CB ILE A 34 -1.980 -6.761 2.956 1.00 0.00 C ATOM 562 CG1 ILE A 34 -0.467 -6.976 2.977 1.00 0.00 C ATOM 563 CG2 ILE A 34 -2.301 -5.274 2.879 1.00 0.00 C ATOM 564 CD1 ILE A 34 0.246 -6.428 1.757 1.00 0.00 C ATOM 0 H ILE A 34 -1.636 -9.134 3.619 1.00 0.00 H new ATOM 0 HA ILE A 34 -2.281 -6.870 5.093 1.00 0.00 H new ATOM 0 HB ILE A 34 -2.386 -7.251 2.071 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -0.055 -6.505 3.869 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -0.262 -8.044 3.057 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -1.831 -4.846 1.994 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -3.381 -5.138 2.818 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -1.922 -4.773 3.770 1.00 0.00 H new ATOM 0 HD11 ILE A 34 1.316 -6.618 1.845 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -0.137 -6.917 0.861 1.00 0.00 H new ATOM 0 HD13 ILE A 34 0.073 -5.354 1.686 1.00 0.00 H new ATOM 576 N SER A 35 -4.764 -8.200 3.393 1.00 0.00 N ATOM 577 CA SER A 35 -6.202 -8.172 3.168 1.00 0.00 C ATOM 578 C SER A 35 -6.959 -8.530 4.445 1.00 0.00 C ATOM 579 O SER A 35 -8.075 -8.053 4.679 1.00 0.00 O ATOM 580 CB SER A 35 -6.562 -9.136 2.044 1.00 0.00 C ATOM 581 OG SER A 35 -5.764 -8.879 0.901 1.00 0.00 O ATOM 0 H SER A 35 -4.288 -8.998 2.973 1.00 0.00 H new ATOM 0 HA SER A 35 -6.494 -7.162 2.879 1.00 0.00 H new ATOM 0 HB2 SER A 35 -6.414 -10.164 2.376 1.00 0.00 H new ATOM 0 HB3 SER A 35 -7.617 -9.032 1.790 1.00 0.00 H new ATOM 0 HG SER A 35 -4.848 -9.186 1.066 1.00 0.00 H new ATOM 587 N LYS A 36 -6.344 -9.366 5.274 1.00 0.00 N ATOM 588 CA LYS A 36 -6.954 -9.781 6.529 1.00 0.00 C ATOM 589 C LYS A 36 -6.909 -8.644 7.532 1.00 0.00 C ATOM 590 O LYS A 36 -7.893 -8.367 8.225 1.00 0.00 O ATOM 591 CB LYS A 36 -6.241 -11.019 7.079 1.00 0.00 C ATOM 592 CG LYS A 36 -6.443 -12.247 6.209 1.00 0.00 C ATOM 593 CD LYS A 36 -7.892 -12.704 6.232 1.00 0.00 C ATOM 594 CE LYS A 36 -8.195 -13.674 5.105 1.00 0.00 C ATOM 595 NZ LYS A 36 -8.176 -13.007 3.775 1.00 0.00 N ATOM 0 H LYS A 36 -5.424 -9.769 5.098 1.00 0.00 H new ATOM 0 HA LYS A 36 -7.998 -10.039 6.348 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -5.174 -10.811 7.164 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -6.607 -11.227 8.085 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -6.146 -12.023 5.185 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -5.799 -13.054 6.559 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -8.108 -13.180 7.189 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -8.548 -11.837 6.152 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -7.464 -14.482 5.116 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -9.173 -14.127 5.270 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -8.658 -13.609 3.078 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -8.665 -12.092 3.839 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -7.191 -12.853 3.478 1.00 0.00 H new ATOM 609 N ARG A 37 -5.769 -7.973 7.596 1.00 0.00 N ATOM 610 CA ARG A 37 -5.636 -6.799 8.440 1.00 0.00 C ATOM 611 C ARG A 37 -6.485 -5.665 7.896 1.00 0.00 C ATOM 612 O ARG A 37 -7.065 -4.913 8.659 1.00 0.00 O ATOM 613 CB ARG A 37 -4.177 -6.362 8.561 1.00 0.00 C ATOM 614 CG ARG A 37 -3.327 -7.331 9.361 1.00 0.00 C ATOM 615 CD ARG A 37 -1.959 -6.753 9.670 1.00 0.00 C ATOM 616 NE ARG A 37 -1.172 -7.642 10.518 1.00 0.00 N ATOM 617 CZ ARG A 37 -0.599 -7.262 11.660 1.00 0.00 C ATOM 618 NH1 ARG A 37 -0.762 -6.019 12.107 1.00 0.00 N ATOM 619 NH2 ARG A 37 0.127 -8.123 12.362 1.00 0.00 N ATOM 0 H ARG A 37 -4.927 -8.221 7.076 1.00 0.00 H new ATOM 0 HA ARG A 37 -5.988 -7.060 9.438 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -3.753 -6.255 7.563 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -4.137 -5.380 9.031 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -3.836 -7.579 10.292 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -3.212 -8.260 8.803 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -1.423 -6.571 8.739 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -2.076 -5.789 10.164 1.00 0.00 H new ATOM 0 HE ARG A 37 -1.053 -8.610 10.220 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -1.326 -5.356 11.576 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -0.323 -5.730 12.981 1.00 0.00 H new ATOM 0 HH21 ARG A 37 0.248 -9.079 12.028 1.00 0.00 H new ATOM 0 HH22 ARG A 37 0.564 -7.829 13.235 1.00 0.00 H new ATOM 633 N LEU A 38 -6.575 -5.576 6.575 1.00 0.00 N ATOM 634 CA LEU A 38 -7.385 -4.555 5.914 1.00 0.00 C ATOM 635 C LEU A 38 -8.801 -4.509 6.496 1.00 0.00 C ATOM 636 O LEU A 38 -9.256 -3.467 6.964 1.00 0.00 O ATOM 637 CB LEU A 38 -7.474 -4.857 4.419 1.00 0.00 C ATOM 638 CG LEU A 38 -8.028 -3.730 3.554 1.00 0.00 C ATOM 639 CD1 LEU A 38 -6.893 -3.004 2.858 1.00 0.00 C ATOM 640 CD2 LEU A 38 -9.020 -4.271 2.540 1.00 0.00 C ATOM 0 H LEU A 38 -6.092 -6.205 5.933 1.00 0.00 H new ATOM 0 HA LEU A 38 -6.907 -3.589 6.077 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -6.478 -5.113 4.058 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -8.100 -5.739 4.281 1.00 0.00 H new ATOM 0 HG LEU A 38 -8.554 -3.023 4.196 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -7.298 -2.201 2.242 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -6.218 -2.584 3.604 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -6.346 -3.704 2.227 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -9.404 -3.451 1.933 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -8.523 -4.997 1.897 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -9.847 -4.754 3.061 1.00 0.00 H new ATOM 652 N GLY A 39 -9.480 -5.650 6.480 1.00 0.00 N ATOM 653 CA GLY A 39 -10.833 -5.721 7.003 1.00 0.00 C ATOM 654 C GLY A 39 -10.891 -5.432 8.488 1.00 0.00 C ATOM 655 O GLY A 39 -11.797 -4.744 8.962 1.00 0.00 O ATOM 0 H GLY A 39 -9.117 -6.530 6.113 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -11.463 -5.008 6.472 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -11.242 -6.713 6.812 1.00 0.00 H new ATOM 659 N ALA A 40 -9.912 -5.948 9.222 1.00 0.00 N ATOM 660 CA ALA A 40 -9.854 -5.749 10.663 1.00 0.00 C ATOM 661 C ALA A 40 -9.630 -4.282 11.015 1.00 0.00 C ATOM 662 O ALA A 40 -10.192 -3.776 11.986 1.00 0.00 O ATOM 663 CB ALA A 40 -8.759 -6.611 11.272 1.00 0.00 C ATOM 0 H ALA A 40 -9.148 -6.507 8.842 1.00 0.00 H new ATOM 0 HA ALA A 40 -10.815 -6.049 11.080 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -8.728 -6.452 12.350 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -8.966 -7.661 11.066 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -7.797 -6.339 10.837 1.00 0.00 H new ATOM 669 N GLU A 41 -8.814 -3.603 10.219 1.00 0.00 N ATOM 670 CA GLU A 41 -8.482 -2.206 10.477 1.00 0.00 C ATOM 671 C GLU A 41 -9.621 -1.288 10.038 1.00 0.00 C ATOM 672 O GLU A 41 -9.919 -0.297 10.706 1.00 0.00 O ATOM 673 CB GLU A 41 -7.166 -1.824 9.788 1.00 0.00 C ATOM 674 CG GLU A 41 -5.977 -2.640 10.284 1.00 0.00 C ATOM 675 CD GLU A 41 -4.653 -2.211 9.685 1.00 0.00 C ATOM 676 OE1 GLU A 41 -4.455 -2.392 8.467 1.00 0.00 O ATOM 677 OE2 GLU A 41 -3.788 -1.727 10.447 1.00 0.00 O ATOM 0 H GLU A 41 -8.370 -3.996 9.389 1.00 0.00 H new ATOM 0 HA GLU A 41 -8.346 -2.080 11.551 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -7.272 -1.963 8.712 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -6.968 -0.765 9.955 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -5.919 -2.558 11.369 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -6.147 -3.691 10.052 1.00 0.00 H new ATOM 684 N TRP A 42 -10.267 -1.633 8.927 1.00 0.00 N ATOM 685 CA TRP A 42 -11.438 -0.899 8.458 1.00 0.00 C ATOM 686 C TRP A 42 -12.554 -0.956 9.495 1.00 0.00 C ATOM 687 O TRP A 42 -13.347 -0.021 9.619 1.00 0.00 O ATOM 688 CB TRP A 42 -11.917 -1.454 7.113 1.00 0.00 C ATOM 689 CG TRP A 42 -13.161 -0.786 6.600 1.00 0.00 C ATOM 690 CD1 TRP A 42 -14.425 -1.015 7.034 1.00 0.00 C ATOM 691 CD2 TRP A 42 -13.265 0.209 5.571 1.00 0.00 C ATOM 692 NE1 TRP A 42 -15.317 -0.232 6.348 1.00 0.00 N ATOM 693 CE2 TRP A 42 -14.632 0.527 5.442 1.00 0.00 C ATOM 694 CE3 TRP A 42 -12.345 0.858 4.745 1.00 0.00 C ATOM 695 CZ2 TRP A 42 -15.098 1.468 4.529 1.00 0.00 C ATOM 696 CZ3 TRP A 42 -12.812 1.792 3.837 1.00 0.00 C ATOM 697 CH2 TRP A 42 -14.176 2.090 3.737 1.00 0.00 C ATOM 0 H TRP A 42 -9.998 -2.418 8.334 1.00 0.00 H new ATOM 0 HA TRP A 42 -11.158 0.145 8.315 1.00 0.00 H new ATOM 0 HB2 TRP A 42 -11.122 -1.338 6.377 1.00 0.00 H new ATOM 0 HB3 TRP A 42 -12.104 -2.523 7.215 1.00 0.00 H new ATOM 0 HD1 TRP A 42 -14.692 -1.716 7.811 1.00 0.00 H new ATOM 0 HE1 TRP A 42 -16.327 -0.218 6.491 1.00 0.00 H new ATOM 0 HE3 TRP A 42 -11.290 0.636 4.813 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 -16.150 1.698 4.450 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 -12.110 2.301 3.193 1.00 0.00 H new ATOM 0 HH2 TRP A 42 -14.506 2.827 3.019 1.00 0.00 H new ATOM 708 N LYS A 43 -12.598 -2.040 10.258 1.00 0.00 N ATOM 709 CA LYS A 43 -13.621 -2.215 11.281 1.00 0.00 C ATOM 710 C LYS A 43 -13.574 -1.074 12.306 1.00 0.00 C ATOM 711 O LYS A 43 -14.579 -0.758 12.944 1.00 0.00 O ATOM 712 CB LYS A 43 -13.439 -3.560 11.984 1.00 0.00 C ATOM 713 CG LYS A 43 -14.748 -4.269 12.293 1.00 0.00 C ATOM 714 CD LYS A 43 -15.416 -4.781 11.025 1.00 0.00 C ATOM 715 CE LYS A 43 -16.748 -5.453 11.322 1.00 0.00 C ATOM 716 NZ LYS A 43 -17.318 -6.112 10.118 1.00 0.00 N ATOM 0 H LYS A 43 -11.936 -2.813 10.188 1.00 0.00 H new ATOM 0 HA LYS A 43 -14.596 -2.196 10.794 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -12.824 -4.207 11.358 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -12.892 -3.403 12.914 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -14.561 -5.103 12.969 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -15.421 -3.585 12.809 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -15.573 -3.951 10.336 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -14.755 -5.489 10.526 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -16.613 -6.193 12.111 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -17.453 -4.711 11.698 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -18.225 -6.558 10.363 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -17.471 -5.402 9.373 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -16.657 -6.838 9.774 1.00 0.00 H new ATOM 730 N LEU A 44 -12.407 -0.454 12.446 1.00 0.00 N ATOM 731 CA LEU A 44 -12.226 0.639 13.394 1.00 0.00 C ATOM 732 C LEU A 44 -11.867 1.936 12.658 1.00 0.00 C ATOM 733 O LEU A 44 -11.308 2.867 13.242 1.00 0.00 O ATOM 734 CB LEU A 44 -11.129 0.267 14.404 1.00 0.00 C ATOM 735 CG LEU A 44 -10.999 1.194 15.620 1.00 0.00 C ATOM 736 CD1 LEU A 44 -12.273 1.166 16.451 1.00 0.00 C ATOM 737 CD2 LEU A 44 -9.804 0.798 16.468 1.00 0.00 C ATOM 0 H LEU A 44 -11.570 -0.691 11.913 1.00 0.00 H new ATOM 0 HA LEU A 44 -13.160 0.805 13.930 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -11.318 -0.745 14.761 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -10.172 0.247 13.882 1.00 0.00 H new ATOM 0 HG LEU A 44 -10.844 2.211 15.260 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -12.162 1.829 17.309 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -13.113 1.499 15.841 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -12.458 0.150 16.799 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -9.729 1.467 17.325 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -9.929 -0.227 16.817 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -8.895 0.869 15.871 1.00 0.00 H new ATOM 749 N LEU A 45 -12.211 2.002 11.375 1.00 0.00 N ATOM 750 CA LEU A 45 -11.877 3.161 10.550 1.00 0.00 C ATOM 751 C LEU A 45 -12.570 4.420 11.053 1.00 0.00 C ATOM 752 O LEU A 45 -13.799 4.519 11.029 1.00 0.00 O ATOM 753 CB LEU A 45 -12.275 2.921 9.094 1.00 0.00 C ATOM 754 CG LEU A 45 -12.003 4.096 8.147 1.00 0.00 C ATOM 755 CD1 LEU A 45 -10.515 4.382 8.075 1.00 0.00 C ATOM 756 CD2 LEU A 45 -12.558 3.814 6.762 1.00 0.00 C ATOM 0 H LEU A 45 -12.720 1.268 10.884 1.00 0.00 H new ATOM 0 HA LEU A 45 -10.798 3.302 10.616 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -11.740 2.046 8.726 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -13.338 2.683 9.058 1.00 0.00 H new ATOM 0 HG LEU A 45 -12.509 4.977 8.542 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -10.338 5.218 7.399 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -10.144 4.634 9.069 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -9.992 3.500 7.705 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -12.353 4.662 6.108 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -12.085 2.920 6.356 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -13.635 3.658 6.826 1.00 0.00 H new ATOM 768 N SER A 46 -11.779 5.365 11.532 1.00 0.00 N ATOM 769 CA SER A 46 -12.292 6.662 11.929 1.00 0.00 C ATOM 770 C SER A 46 -12.158 7.668 10.779 1.00 0.00 C ATOM 771 O SER A 46 -11.614 7.346 9.721 1.00 0.00 O ATOM 772 CB SER A 46 -11.563 7.141 13.177 1.00 0.00 C ATOM 773 OG SER A 46 -11.597 6.144 14.185 1.00 0.00 O ATOM 0 H SER A 46 -10.772 5.255 11.655 1.00 0.00 H new ATOM 0 HA SER A 46 -13.353 6.574 12.164 1.00 0.00 H new ATOM 0 HB2 SER A 46 -10.529 7.383 12.931 1.00 0.00 H new ATOM 0 HB3 SER A 46 -12.025 8.056 13.547 1.00 0.00 H new ATOM 0 HG SER A 46 -11.123 6.466 14.980 1.00 0.00 H new ATOM 779 N GLU A 47 -12.649 8.881 10.994 1.00 0.00 N ATOM 780 CA GLU A 47 -12.695 9.904 9.952 1.00 0.00 C ATOM 781 C GLU A 47 -11.311 10.466 9.623 1.00 0.00 C ATOM 782 O GLU A 47 -11.014 10.729 8.461 1.00 0.00 O ATOM 783 CB GLU A 47 -13.638 11.028 10.392 1.00 0.00 C ATOM 784 CG GLU A 47 -13.870 12.105 9.350 1.00 0.00 C ATOM 785 CD GLU A 47 -14.588 11.580 8.129 1.00 0.00 C ATOM 786 OE1 GLU A 47 -15.557 10.812 8.291 1.00 0.00 O ATOM 787 OE2 GLU A 47 -14.204 11.944 7.002 1.00 0.00 O ATOM 0 H GLU A 47 -13.026 9.185 11.892 1.00 0.00 H new ATOM 0 HA GLU A 47 -13.068 9.438 9.040 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -14.599 10.592 10.664 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -13.233 11.493 11.291 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -14.453 12.914 9.791 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -12.912 12.529 9.050 1.00 0.00 H new ATOM 794 N THR A 48 -10.464 10.661 10.624 1.00 0.00 N ATOM 795 CA THR A 48 -9.129 11.167 10.350 1.00 0.00 C ATOM 796 C THR A 48 -8.307 10.095 9.635 1.00 0.00 C ATOM 797 O THR A 48 -7.424 10.401 8.832 1.00 0.00 O ATOM 798 CB THR A 48 -8.395 11.677 11.615 1.00 0.00 C ATOM 799 OG1 THR A 48 -7.184 12.346 11.239 1.00 0.00 O ATOM 800 CG2 THR A 48 -8.068 10.550 12.574 1.00 0.00 C ATOM 0 H THR A 48 -10.670 10.482 11.607 1.00 0.00 H new ATOM 0 HA THR A 48 -9.242 12.036 9.702 1.00 0.00 H new ATOM 0 HB THR A 48 -9.065 12.369 12.125 1.00 0.00 H new ATOM 0 HG1 THR A 48 -6.725 12.668 12.043 1.00 0.00 H new ATOM 0 HG21 THR A 48 -7.554 10.953 13.447 1.00 0.00 H new ATOM 0 HG22 THR A 48 -8.990 10.061 12.889 1.00 0.00 H new ATOM 0 HG23 THR A 48 -7.425 9.824 12.077 1.00 0.00 H new ATOM 808 N GLU A 49 -8.627 8.835 9.913 1.00 0.00 N ATOM 809 CA GLU A 49 -8.016 7.713 9.212 1.00 0.00 C ATOM 810 C GLU A 49 -8.515 7.634 7.771 1.00 0.00 C ATOM 811 O GLU A 49 -7.910 6.965 6.941 1.00 0.00 O ATOM 812 CB GLU A 49 -8.313 6.389 9.926 1.00 0.00 C ATOM 813 CG GLU A 49 -7.438 6.108 11.140 1.00 0.00 C ATOM 814 CD GLU A 49 -7.568 7.149 12.227 1.00 0.00 C ATOM 815 OE1 GLU A 49 -8.705 7.471 12.612 1.00 0.00 O ATOM 816 OE2 GLU A 49 -6.527 7.637 12.715 1.00 0.00 O ATOM 0 H GLU A 49 -9.309 8.566 10.622 1.00 0.00 H new ATOM 0 HA GLU A 49 -6.939 7.880 9.209 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -9.357 6.388 10.240 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -8.194 5.573 9.213 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -7.699 5.132 11.549 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -6.397 6.052 10.823 1.00 0.00 H new ATOM 823 N LYS A 50 -9.610 8.333 7.474 1.00 0.00 N ATOM 824 CA LYS A 50 -10.211 8.284 6.143 1.00 0.00 C ATOM 825 C LYS A 50 -9.369 9.071 5.126 1.00 0.00 C ATOM 826 O LYS A 50 -9.528 8.921 3.913 1.00 0.00 O ATOM 827 CB LYS A 50 -11.637 8.843 6.160 1.00 0.00 C ATOM 828 CG LYS A 50 -12.356 8.686 4.826 1.00 0.00 C ATOM 829 CD LYS A 50 -13.603 9.550 4.744 1.00 0.00 C ATOM 830 CE LYS A 50 -14.739 8.976 5.565 1.00 0.00 C ATOM 831 NZ LYS A 50 -15.849 9.950 5.716 1.00 0.00 N ATOM 0 H LYS A 50 -10.097 8.938 8.135 1.00 0.00 H new ATOM 0 HA LYS A 50 -10.243 7.236 5.843 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -12.210 8.337 6.937 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -11.604 9.900 6.426 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -11.677 8.952 4.015 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -12.630 7.641 4.683 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -13.372 10.556 5.095 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -13.915 9.640 3.704 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -15.112 8.069 5.088 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -14.369 8.689 6.549 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -16.067 10.074 6.725 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -15.567 10.864 5.308 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -16.692 9.595 5.221 1.00 0.00 H new ATOM 845 N ARG A 51 -8.456 9.891 5.635 1.00 0.00 N ATOM 846 CA ARG A 51 -7.704 10.836 4.808 1.00 0.00 C ATOM 847 C ARG A 51 -6.899 10.161 3.683 1.00 0.00 C ATOM 848 O ARG A 51 -7.039 10.552 2.520 1.00 0.00 O ATOM 849 CB ARG A 51 -6.783 11.689 5.690 1.00 0.00 C ATOM 850 CG ARG A 51 -6.112 12.840 4.954 1.00 0.00 C ATOM 851 CD ARG A 51 -7.132 13.837 4.431 1.00 0.00 C ATOM 852 NE ARG A 51 -7.982 14.347 5.505 1.00 0.00 N ATOM 853 CZ ARG A 51 -9.301 14.516 5.400 1.00 0.00 C ATOM 854 NH1 ARG A 51 -9.921 14.282 4.246 1.00 0.00 N ATOM 855 NH2 ARG A 51 -10.000 14.926 6.448 1.00 0.00 N ATOM 0 H ARG A 51 -8.215 9.922 6.626 1.00 0.00 H new ATOM 0 HA ARG A 51 -8.439 11.473 4.315 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -7.363 12.091 6.520 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -6.013 11.048 6.120 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -5.418 13.346 5.624 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -5.525 12.449 4.123 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -6.616 14.667 3.948 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -7.751 13.361 3.671 1.00 0.00 H new ATOM 0 HE ARG A 51 -7.538 14.589 6.391 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -9.387 13.971 3.434 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -10.930 14.413 4.173 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -9.530 15.112 7.334 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -11.009 15.056 6.369 1.00 0.00 H new ATOM 869 N PRO A 52 -6.048 9.152 3.973 1.00 0.00 N ATOM 870 CA PRO A 52 -5.220 8.527 2.939 1.00 0.00 C ATOM 871 C PRO A 52 -6.036 7.764 1.911 1.00 0.00 C ATOM 872 O PRO A 52 -5.585 7.549 0.785 1.00 0.00 O ATOM 873 CB PRO A 52 -4.294 7.578 3.711 1.00 0.00 C ATOM 874 CG PRO A 52 -4.425 7.974 5.143 1.00 0.00 C ATOM 875 CD PRO A 52 -5.805 8.546 5.292 1.00 0.00 C ATOM 0 HA PRO A 52 -4.680 9.278 2.363 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -4.585 6.538 3.563 1.00 0.00 H new ATOM 0 HB3 PRO A 52 -3.263 7.672 3.370 1.00 0.00 H new ATOM 0 HG2 PRO A 52 -4.286 7.115 5.799 1.00 0.00 H new ATOM 0 HG3 PRO A 52 -3.667 8.709 5.415 1.00 0.00 H new ATOM 0 HD2 PRO A 52 -6.540 7.775 5.525 1.00 0.00 H new ATOM 0 HD3 PRO A 52 -5.853 9.285 6.092 1.00 0.00 H new ATOM 883 N PHE A 53 -7.242 7.375 2.294 1.00 0.00 N ATOM 884 CA PHE A 53 -8.162 6.729 1.375 1.00 0.00 C ATOM 885 C PHE A 53 -8.466 7.650 0.211 1.00 0.00 C ATOM 886 O PHE A 53 -8.563 7.222 -0.938 1.00 0.00 O ATOM 887 CB PHE A 53 -9.468 6.390 2.081 1.00 0.00 C ATOM 888 CG PHE A 53 -9.365 5.300 3.099 1.00 0.00 C ATOM 889 CD1 PHE A 53 -8.744 5.516 4.316 1.00 0.00 C ATOM 890 CD2 PHE A 53 -9.912 4.059 2.839 1.00 0.00 C ATOM 891 CE1 PHE A 53 -8.671 4.510 5.257 1.00 0.00 C ATOM 892 CE2 PHE A 53 -9.838 3.050 3.776 1.00 0.00 C ATOM 893 CZ PHE A 53 -9.217 3.276 4.988 1.00 0.00 C ATOM 0 H PHE A 53 -7.606 7.497 3.239 1.00 0.00 H new ATOM 0 HA PHE A 53 -7.694 5.814 1.013 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -9.845 7.289 2.569 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -10.205 6.100 1.332 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -8.312 6.482 4.532 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -10.402 3.877 1.894 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -8.185 4.691 6.205 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -10.266 2.082 3.561 1.00 0.00 H new ATOM 0 HZ PHE A 53 -9.160 2.487 5.723 1.00 0.00 H new ATOM 903 N ILE A 54 -8.577 8.934 0.511 1.00 0.00 N ATOM 904 CA ILE A 54 -9.018 9.889 -0.486 1.00 0.00 C ATOM 905 C ILE A 54 -7.840 10.237 -1.393 1.00 0.00 C ATOM 906 O ILE A 54 -7.996 10.498 -2.587 1.00 0.00 O ATOM 907 CB ILE A 54 -9.575 11.176 0.169 1.00 0.00 C ATOM 908 CG1 ILE A 54 -10.670 10.835 1.189 1.00 0.00 C ATOM 909 CG2 ILE A 54 -10.112 12.131 -0.890 1.00 0.00 C ATOM 910 CD1 ILE A 54 -11.840 10.069 0.606 1.00 0.00 C ATOM 0 H ILE A 54 -8.370 9.333 1.426 1.00 0.00 H new ATOM 0 HA ILE A 54 -9.823 9.439 -1.067 1.00 0.00 H new ATOM 0 HB ILE A 54 -8.758 11.670 0.694 1.00 0.00 H new ATOM 0 HG12 ILE A 54 -10.231 10.248 1.995 1.00 0.00 H new ATOM 0 HG13 ILE A 54 -11.039 11.760 1.633 1.00 0.00 H new ATOM 0 HG21 ILE A 54 -10.499 13.029 -0.408 1.00 0.00 H new ATOM 0 HG22 ILE A 54 -9.309 12.404 -1.575 1.00 0.00 H new ATOM 0 HG23 ILE A 54 -10.913 11.644 -1.446 1.00 0.00 H new ATOM 0 HD11 ILE A 54 -12.570 9.867 1.390 1.00 0.00 H new ATOM 0 HD12 ILE A 54 -12.307 10.662 -0.180 1.00 0.00 H new ATOM 0 HD13 ILE A 54 -11.486 9.127 0.188 1.00 0.00 H new ATOM 922 N ASP A 55 -6.650 10.207 -0.803 1.00 0.00 N ATOM 923 CA ASP A 55 -5.419 10.546 -1.510 1.00 0.00 C ATOM 924 C ASP A 55 -5.110 9.511 -2.586 1.00 0.00 C ATOM 925 O ASP A 55 -4.928 9.851 -3.756 1.00 0.00 O ATOM 926 CB ASP A 55 -4.254 10.628 -0.522 1.00 0.00 C ATOM 927 CG ASP A 55 -2.981 11.133 -1.165 1.00 0.00 C ATOM 928 OD1 ASP A 55 -2.236 10.320 -1.748 1.00 0.00 O ATOM 929 OD2 ASP A 55 -2.718 12.350 -1.082 1.00 0.00 O ATOM 0 H ASP A 55 -6.511 9.948 0.174 1.00 0.00 H new ATOM 0 HA ASP A 55 -5.556 11.515 -1.990 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -4.527 11.287 0.302 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -4.074 9.641 -0.095 1.00 0.00 H new ATOM 934 N GLU A 56 -5.073 8.244 -2.180 1.00 0.00 N ATOM 935 CA GLU A 56 -4.808 7.144 -3.101 1.00 0.00 C ATOM 936 C GLU A 56 -5.906 7.079 -4.169 1.00 0.00 C ATOM 937 O GLU A 56 -5.659 6.679 -5.307 1.00 0.00 O ATOM 938 CB GLU A 56 -4.699 5.823 -2.329 1.00 0.00 C ATOM 939 CG GLU A 56 -4.190 4.646 -3.157 1.00 0.00 C ATOM 940 CD GLU A 56 -2.766 4.828 -3.665 1.00 0.00 C ATOM 941 OE1 GLU A 56 -1.969 5.540 -3.010 1.00 0.00 O ATOM 942 OE2 GLU A 56 -2.429 4.238 -4.716 1.00 0.00 O ATOM 0 H GLU A 56 -5.224 7.954 -1.214 1.00 0.00 H new ATOM 0 HA GLU A 56 -3.857 7.316 -3.605 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -4.033 5.968 -1.479 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -5.680 5.570 -1.926 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -4.238 3.740 -2.553 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -4.854 4.497 -4.008 1.00 0.00 H new ATOM 949 N ALA A 57 -7.124 7.481 -3.792 1.00 0.00 N ATOM 950 CA ALA A 57 -8.235 7.562 -4.739 1.00 0.00 C ATOM 951 C ALA A 57 -7.904 8.497 -5.904 1.00 0.00 C ATOM 952 O ALA A 57 -8.181 8.182 -7.063 1.00 0.00 O ATOM 953 CB ALA A 57 -9.503 8.024 -4.036 1.00 0.00 C ATOM 0 H ALA A 57 -7.363 7.754 -2.839 1.00 0.00 H new ATOM 0 HA ALA A 57 -8.401 6.564 -5.144 1.00 0.00 H new ATOM 0 HB1 ALA A 57 -10.319 8.078 -4.756 1.00 0.00 H new ATOM 0 HB2 ALA A 57 -9.761 7.316 -3.248 1.00 0.00 H new ATOM 0 HB3 ALA A 57 -9.339 9.009 -3.599 1.00 0.00 H new ATOM 959 N LYS A 58 -7.308 9.648 -5.593 1.00 0.00 N ATOM 960 CA LYS A 58 -6.893 10.598 -6.625 1.00 0.00 C ATOM 961 C LYS A 58 -5.784 9.994 -7.476 1.00 0.00 C ATOM 962 O LYS A 58 -5.711 10.224 -8.686 1.00 0.00 O ATOM 963 CB LYS A 58 -6.393 11.901 -6.002 1.00 0.00 C ATOM 964 CG LYS A 58 -7.378 12.555 -5.050 1.00 0.00 C ATOM 965 CD LYS A 58 -6.827 13.858 -4.496 1.00 0.00 C ATOM 966 CE LYS A 58 -5.454 13.666 -3.867 1.00 0.00 C ATOM 967 NZ LYS A 58 -4.926 14.933 -3.297 1.00 0.00 N ATOM 0 H LYS A 58 -7.102 9.944 -4.639 1.00 0.00 H new ATOM 0 HA LYS A 58 -7.760 10.816 -7.248 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -5.465 11.701 -5.466 1.00 0.00 H new ATOM 0 HB3 LYS A 58 -6.155 12.604 -6.800 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -8.317 12.746 -5.569 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -7.601 11.874 -4.229 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -6.761 14.595 -5.297 1.00 0.00 H new ATOM 0 HD3 LYS A 58 -7.516 14.257 -3.752 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -5.516 12.912 -3.082 1.00 0.00 H new ATOM 0 HE3 LYS A 58 -4.760 13.288 -4.618 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -3.990 14.762 -2.878 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -4.843 15.645 -4.051 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -5.575 15.281 -2.563 1.00 0.00 H new ATOM 981 N ARG A 59 -4.927 9.222 -6.822 1.00 0.00 N ATOM 982 CA ARG A 59 -3.831 8.536 -7.485 1.00 0.00 C ATOM 983 C ARG A 59 -4.367 7.571 -8.530 1.00 0.00 C ATOM 984 O ARG A 59 -3.899 7.552 -9.666 1.00 0.00 O ATOM 985 CB ARG A 59 -3.007 7.783 -6.453 1.00 0.00 C ATOM 986 CG ARG A 59 -1.631 7.397 -6.939 1.00 0.00 C ATOM 987 CD ARG A 59 -0.874 6.669 -5.855 1.00 0.00 C ATOM 988 NE ARG A 59 0.552 6.631 -6.112 1.00 0.00 N ATOM 989 CZ ARG A 59 1.444 6.278 -5.189 1.00 0.00 C ATOM 990 NH1 ARG A 59 1.034 5.925 -3.976 1.00 0.00 N ATOM 991 NH2 ARG A 59 2.736 6.277 -5.477 1.00 0.00 N ATOM 0 H ARG A 59 -4.974 9.055 -5.817 1.00 0.00 H new ATOM 0 HA ARG A 59 -3.200 9.271 -7.985 1.00 0.00 H new ATOM 0 HB2 ARG A 59 -2.907 8.400 -5.560 1.00 0.00 H new ATOM 0 HB3 ARG A 59 -3.545 6.882 -6.159 1.00 0.00 H new ATOM 0 HG2 ARG A 59 -1.715 6.763 -7.821 1.00 0.00 H new ATOM 0 HG3 ARG A 59 -1.081 8.289 -7.239 1.00 0.00 H new ATOM 0 HD2 ARG A 59 -1.056 7.157 -4.897 1.00 0.00 H new ATOM 0 HD3 ARG A 59 -1.253 5.651 -5.771 1.00 0.00 H new ATOM 0 HE ARG A 59 0.887 6.886 -7.041 1.00 0.00 H new ATOM 0 HH11 ARG A 59 0.038 5.925 -3.754 1.00 0.00 H new ATOM 0 HH12 ARG A 59 1.715 5.654 -3.266 1.00 0.00 H new ATOM 0 HH21 ARG A 59 3.051 6.547 -6.409 1.00 0.00 H new ATOM 0 HH22 ARG A 59 3.417 6.006 -4.767 1.00 0.00 H new ATOM 1005 N LEU A 60 -5.363 6.780 -8.137 1.00 0.00 N ATOM 1006 CA LEU A 60 -5.991 5.816 -9.039 1.00 0.00 C ATOM 1007 C LEU A 60 -6.619 6.516 -10.240 1.00 0.00 C ATOM 1008 O LEU A 60 -6.556 6.013 -11.364 1.00 0.00 O ATOM 1009 CB LEU A 60 -7.053 5.002 -8.298 1.00 0.00 C ATOM 1010 CG LEU A 60 -6.529 4.157 -7.135 1.00 0.00 C ATOM 1011 CD1 LEU A 60 -7.667 3.415 -6.457 1.00 0.00 C ATOM 1012 CD2 LEU A 60 -5.472 3.173 -7.613 1.00 0.00 C ATOM 0 H LEU A 60 -5.754 6.788 -7.195 1.00 0.00 H new ATOM 0 HA LEU A 60 -5.214 5.142 -9.400 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -7.812 5.685 -7.917 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -7.547 4.343 -9.012 1.00 0.00 H new ATOM 0 HG LEU A 60 -6.071 4.830 -6.411 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -7.273 2.820 -5.633 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -8.392 4.133 -6.073 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -8.154 2.759 -7.178 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -5.115 2.584 -6.768 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -5.905 2.509 -8.361 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -4.638 3.720 -8.052 1.00 0.00 H new ATOM 1024 N ARG A 61 -7.223 7.674 -9.993 1.00 0.00 N ATOM 1025 CA ARG A 61 -7.784 8.488 -11.064 1.00 0.00 C ATOM 1026 C ARG A 61 -6.699 8.850 -12.074 1.00 0.00 C ATOM 1027 O ARG A 61 -6.872 8.671 -13.278 1.00 0.00 O ATOM 1028 CB ARG A 61 -8.418 9.763 -10.492 1.00 0.00 C ATOM 1029 CG ARG A 61 -8.917 10.733 -11.557 1.00 0.00 C ATOM 1030 CD ARG A 61 -9.445 12.021 -10.944 1.00 0.00 C ATOM 1031 NE ARG A 61 -9.789 13.014 -11.964 1.00 0.00 N ATOM 1032 CZ ARG A 61 -10.023 14.303 -11.702 1.00 0.00 C ATOM 1033 NH1 ARG A 61 -10.016 14.743 -10.447 1.00 0.00 N ATOM 1034 NH2 ARG A 61 -10.286 15.149 -12.693 1.00 0.00 N ATOM 0 H ARG A 61 -7.336 8.070 -9.060 1.00 0.00 H new ATOM 0 HA ARG A 61 -8.558 7.910 -11.569 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -9.252 9.485 -9.847 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -7.686 10.272 -9.865 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -8.105 10.965 -12.247 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -9.706 10.258 -12.141 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -10.326 11.801 -10.341 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -8.694 12.437 -10.272 1.00 0.00 H new ATOM 0 HE ARG A 61 -9.854 12.703 -12.933 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -9.832 14.096 -9.681 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -10.195 15.728 -10.251 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -10.310 14.815 -13.656 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -10.464 16.133 -12.490 1.00 0.00 H new ATOM 1048 N ALA A 62 -5.572 9.336 -11.568 1.00 0.00 N ATOM 1049 CA ALA A 62 -4.462 9.738 -12.418 1.00 0.00 C ATOM 1050 C ALA A 62 -3.859 8.539 -13.148 1.00 0.00 C ATOM 1051 O ALA A 62 -3.451 8.640 -14.305 1.00 0.00 O ATOM 1052 CB ALA A 62 -3.400 10.449 -11.595 1.00 0.00 C ATOM 0 H ALA A 62 -5.404 9.461 -10.570 1.00 0.00 H new ATOM 0 HA ALA A 62 -4.846 10.427 -13.170 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -2.575 10.745 -12.243 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -3.832 11.335 -11.131 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -3.030 9.778 -10.820 1.00 0.00 H new ATOM 1058 N LEU A 63 -3.825 7.401 -12.468 1.00 0.00 N ATOM 1059 CA LEU A 63 -3.256 6.186 -13.022 1.00 0.00 C ATOM 1060 C LEU A 63 -4.065 5.679 -14.196 1.00 0.00 C ATOM 1061 O LEU A 63 -3.506 5.218 -15.183 1.00 0.00 O ATOM 1062 CB LEU A 63 -3.147 5.097 -11.950 1.00 0.00 C ATOM 1063 CG LEU A 63 -2.150 5.381 -10.824 1.00 0.00 C ATOM 1064 CD1 LEU A 63 -2.181 4.261 -9.799 1.00 0.00 C ATOM 1065 CD2 LEU A 63 -0.748 5.552 -11.387 1.00 0.00 C ATOM 0 H LEU A 63 -4.190 7.297 -11.521 1.00 0.00 H new ATOM 0 HA LEU A 63 -2.256 6.430 -13.379 1.00 0.00 H new ATOM 0 HB2 LEU A 63 -4.132 4.945 -11.510 1.00 0.00 H new ATOM 0 HB3 LEU A 63 -2.866 4.162 -12.434 1.00 0.00 H new ATOM 0 HG LEU A 63 -2.437 6.310 -10.330 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -1.467 4.476 -9.004 1.00 0.00 H new ATOM 0 HD12 LEU A 63 -3.183 4.182 -9.376 1.00 0.00 H new ATOM 0 HD13 LEU A 63 -1.916 3.320 -10.280 1.00 0.00 H new ATOM 0 HD21 LEU A 63 -0.051 5.753 -10.573 1.00 0.00 H new ATOM 0 HD22 LEU A 63 -0.449 4.640 -11.903 1.00 0.00 H new ATOM 0 HD23 LEU A 63 -0.737 6.386 -12.089 1.00 0.00 H new ATOM 1077 N HIS A 64 -5.375 5.731 -14.101 1.00 0.00 N ATOM 1078 CA HIS A 64 -6.182 5.289 -15.217 1.00 0.00 C ATOM 1079 C HIS A 64 -6.344 6.389 -16.267 1.00 0.00 C ATOM 1080 O HIS A 64 -6.628 6.103 -17.425 1.00 0.00 O ATOM 1081 CB HIS A 64 -7.544 4.765 -14.757 1.00 0.00 C ATOM 1082 CG HIS A 64 -8.307 4.059 -15.842 1.00 0.00 C ATOM 1083 ND1 HIS A 64 -7.703 3.255 -16.794 1.00 0.00 N ATOM 1084 CD2 HIS A 64 -9.630 4.040 -16.127 1.00 0.00 C ATOM 1085 CE1 HIS A 64 -8.625 2.782 -17.611 1.00 0.00 C ATOM 1086 NE2 HIS A 64 -9.800 3.241 -17.230 1.00 0.00 N ATOM 0 H HIS A 64 -5.893 6.065 -13.288 1.00 0.00 H new ATOM 0 HA HIS A 64 -5.650 4.461 -15.685 1.00 0.00 H new ATOM 0 HB2 HIS A 64 -7.399 4.081 -13.921 1.00 0.00 H new ATOM 0 HB3 HIS A 64 -8.140 5.599 -14.387 1.00 0.00 H new ATOM 0 HD2 HIS A 64 -10.408 4.558 -15.586 1.00 0.00 H new ATOM 0 HE1 HIS A 64 -8.446 2.128 -18.452 1.00 0.00 H new ATOM 0 HE2 HIS A 64 -10.691 3.036 -17.682 1.00 0.00 H new