USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 315 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 19 LYS NZ :NH3+ -162:sc= -0.0592 (180deg=-0.567) USER MOD Set 1.2: A 43 TYR OH : rot 180:sc= 0 USER MOD Set 2.1: A 18 TYR OH : rot 180:sc= -0.291 USER MOD Set 2.2: A 47 HIS : no HD1:sc= -0.384 K(o=-0.68,f=0.43) USER MOD Set 3.1: A 12 THR OG1 : rot -108:sc= 0.784 USER MOD Set 3.2: A 14 LYS NZ :NH3+ -168:sc= 0.344 (180deg=-1.02) USER MOD Single : A 11 MET CE :methyl -157:sc= -0.154 (180deg=-2.13!) USER MOD Single : A 13 HIS : no HD1:sc= 0 X(o=0,f=-0.11) USER MOD Single : A 17 ASN : amide:sc= -0.0436 K(o=-0.044,f=-2.3!) USER MOD Single : A 20 SER OG : rot 82:sc= 0.902 USER MOD Single : A 21 ASN : amide:sc= 0 K(o=0,f=-1.3) USER MOD Single : A 24 ASN : amide:sc= -0.0485 K(o=-0.048,f=-4.2!) USER MOD Single : A 29 GLN : amide:sc= -4.9! C(o=-4.9!,f=-3.1!) USER MOD Single : A 40 ASN : amide:sc= -6.88! C(o=-6.9!,f=-17!) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 GLN : amide:sc= -0.288 K(o=-0.29,f=-1.7!) USER MOD Single : A 51 LYS NZ :NH3+ 162:sc= -0.0467 (180deg=-0.505) USER MOD ----------------------------------------------------------------- ATOM 87 N CYS A 7 1.496 -11.377 -7.408 1.00 0.00 N ATOM 88 CA CYS A 7 0.187 -11.816 -7.871 1.00 0.00 C ATOM 89 C CYS A 7 0.318 -13.005 -8.815 1.00 0.00 C ATOM 90 O CYS A 7 -0.441 -13.963 -8.728 1.00 0.00 O ATOM 91 CB CYS A 7 -0.572 -10.667 -8.544 1.00 0.00 C ATOM 92 SG CYS A 7 -2.263 -10.638 -7.944 1.00 0.00 S ATOM 0 HA CYS A 7 -0.388 -12.134 -7.001 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.082 -9.717 -8.329 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.561 -10.794 -9.627 1.00 0.00 H new ATOM 97 N ARG A 8 1.294 -12.905 -9.716 1.00 0.00 N ATOM 98 CA ARG A 8 1.535 -13.943 -10.715 1.00 0.00 C ATOM 99 C ARG A 8 1.979 -15.224 -10.058 1.00 0.00 C ATOM 100 O ARG A 8 1.620 -16.316 -10.500 1.00 0.00 O ATOM 101 CB ARG A 8 2.564 -13.486 -11.750 1.00 0.00 C ATOM 102 CG ARG A 8 1.923 -12.466 -12.698 1.00 0.00 C ATOM 103 CD ARG A 8 2.975 -11.970 -13.688 1.00 0.00 C ATOM 104 NE ARG A 8 3.456 -13.075 -14.508 1.00 0.00 N ATOM 105 CZ ARG A 8 4.446 -12.902 -15.376 1.00 0.00 C ATOM 106 NH1 ARG A 8 4.862 -13.904 -16.101 1.00 0.00 N ATOM 107 NH2 ARG A 8 5.003 -11.728 -15.505 1.00 0.00 N ATOM 0 H ARG A 8 1.933 -12.112 -9.774 1.00 0.00 H new ATOM 0 HA ARG A 8 0.595 -14.129 -11.234 1.00 0.00 H new ATOM 0 HB2 ARG A 8 3.425 -13.042 -11.250 1.00 0.00 H new ATOM 0 HB3 ARG A 8 2.931 -14.343 -12.316 1.00 0.00 H new ATOM 0 HG2 ARG A 8 1.090 -12.922 -13.233 1.00 0.00 H new ATOM 0 HG3 ARG A 8 1.517 -11.629 -12.130 1.00 0.00 H new ATOM 0 HD2 ARG A 8 2.549 -11.194 -14.324 1.00 0.00 H new ATOM 0 HD3 ARG A 8 3.808 -11.518 -13.149 1.00 0.00 H new ATOM 0 HE ARG A 8 3.026 -13.995 -14.414 1.00 0.00 H new ATOM 0 HH11 ARG A 8 4.427 -14.821 -16.001 1.00 0.00 H new ATOM 0 HH12 ARG A 8 5.622 -13.770 -16.767 1.00 0.00 H new ATOM 0 HH21 ARG A 8 4.678 -10.944 -14.939 1.00 0.00 H new ATOM 0 HH22 ARG A 8 5.763 -11.595 -16.172 1.00 0.00 H new ATOM 121 N ALA A 9 2.799 -15.092 -9.033 1.00 0.00 N ATOM 122 CA ALA A 9 3.350 -16.237 -8.336 1.00 0.00 C ATOM 123 C ALA A 9 2.267 -17.052 -7.656 1.00 0.00 C ATOM 124 O ALA A 9 2.529 -18.164 -7.199 1.00 0.00 O ATOM 125 CB ALA A 9 4.347 -15.735 -7.298 1.00 0.00 C ATOM 0 H ALA A 9 3.101 -14.191 -8.661 1.00 0.00 H new ATOM 0 HA ALA A 9 3.842 -16.887 -9.060 1.00 0.00 H new ATOM 0 HB1 ALA A 9 4.773 -16.583 -6.762 1.00 0.00 H new ATOM 0 HB2 ALA A 9 5.144 -15.183 -7.796 1.00 0.00 H new ATOM 0 HB3 ALA A 9 3.838 -15.079 -6.592 1.00 0.00 H new ATOM 131 N ARG A 10 1.052 -16.505 -7.547 1.00 0.00 N ATOM 132 CA ARG A 10 -0.057 -17.175 -6.883 1.00 0.00 C ATOM 133 C ARG A 10 -1.035 -17.760 -7.891 1.00 0.00 C ATOM 134 O ARG A 10 -1.914 -18.538 -7.522 1.00 0.00 O ATOM 135 CB ARG A 10 -0.780 -16.141 -5.982 1.00 0.00 C ATOM 136 CG ARG A 10 -0.361 -16.332 -4.521 1.00 0.00 C ATOM 137 CD ARG A 10 -1.048 -15.288 -3.647 1.00 0.00 C ATOM 138 NE ARG A 10 -0.634 -15.457 -2.258 1.00 0.00 N ATOM 139 CZ ARG A 10 -1.260 -16.309 -1.448 1.00 0.00 C ATOM 140 NH1 ARG A 10 -0.867 -16.441 -0.211 1.00 0.00 N ATOM 141 NH2 ARG A 10 -2.264 -17.016 -1.894 1.00 0.00 N ATOM 0 H ARG A 10 0.816 -15.585 -7.919 1.00 0.00 H new ATOM 0 HA ARG A 10 0.329 -18.001 -6.285 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -0.538 -15.130 -6.309 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -1.860 -16.256 -6.077 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -0.627 -17.334 -4.184 1.00 0.00 H new ATOM 0 HG3 ARG A 10 0.721 -16.242 -4.429 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -0.793 -14.286 -3.993 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -2.130 -15.388 -3.728 1.00 0.00 H new ATOM 0 HE ARG A 10 0.150 -14.912 -1.900 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -0.080 -15.892 0.136 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -1.346 -17.093 0.410 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -2.568 -16.915 -2.862 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -2.744 -17.669 -1.274 1.00 0.00 H new ATOM 155 N MET A 11 -0.904 -17.363 -9.164 1.00 0.00 N ATOM 156 CA MET A 11 -1.808 -17.833 -10.218 1.00 0.00 C ATOM 157 C MET A 11 -1.020 -18.476 -11.351 1.00 0.00 C ATOM 158 O MET A 11 0.153 -18.162 -11.556 1.00 0.00 O ATOM 159 CB MET A 11 -2.667 -16.676 -10.723 1.00 0.00 C ATOM 160 CG MET A 11 -1.783 -15.471 -11.053 1.00 0.00 C ATOM 161 SD MET A 11 -2.769 -13.956 -11.012 1.00 0.00 S ATOM 162 CE MET A 11 -4.154 -14.569 -11.995 1.00 0.00 C ATOM 0 H MET A 11 -0.182 -16.719 -9.487 1.00 0.00 H new ATOM 0 HA MET A 11 -2.471 -18.594 -9.805 1.00 0.00 H new ATOM 0 HB2 MET A 11 -3.221 -16.984 -11.610 1.00 0.00 H new ATOM 0 HB3 MET A 11 -3.402 -16.401 -9.967 1.00 0.00 H new ATOM 0 HG2 MET A 11 -0.964 -15.402 -10.336 1.00 0.00 H new ATOM 0 HG3 MET A 11 -1.334 -15.597 -12.038 1.00 0.00 H new ATOM 0 HE1 MET A 11 -4.682 -13.728 -12.443 1.00 0.00 H new ATOM 0 HE2 MET A 11 -3.780 -15.224 -12.782 1.00 0.00 H new ATOM 0 HE3 MET A 11 -4.837 -15.126 -11.354 1.00 0.00 H new ATOM 172 N THR A 12 -1.677 -19.322 -12.115 1.00 0.00 N ATOM 173 CA THR A 12 -1.029 -19.939 -13.266 1.00 0.00 C ATOM 174 C THR A 12 -0.880 -18.917 -14.397 1.00 0.00 C ATOM 175 O THR A 12 -1.540 -17.877 -14.399 1.00 0.00 O ATOM 176 CB THR A 12 -1.868 -21.110 -13.757 1.00 0.00 C ATOM 177 OG1 THR A 12 -3.227 -20.703 -13.859 1.00 0.00 O ATOM 178 CG2 THR A 12 -1.748 -22.263 -12.767 1.00 0.00 C ATOM 0 H THR A 12 -2.647 -19.600 -11.968 1.00 0.00 H new ATOM 0 HA THR A 12 -0.042 -20.292 -12.968 1.00 0.00 H new ATOM 0 HB THR A 12 -1.514 -21.435 -14.735 1.00 0.00 H new ATOM 0 HG1 THR A 12 -3.749 -21.122 -13.143 1.00 0.00 H new ATOM 0 HG21 THR A 12 -2.347 -23.105 -13.114 1.00 0.00 H new ATOM 0 HG22 THR A 12 -0.705 -22.568 -12.689 1.00 0.00 H new ATOM 0 HG23 THR A 12 -2.106 -21.942 -11.789 1.00 0.00 H new ATOM 186 N HIS A 13 -0.014 -19.230 -15.361 1.00 0.00 N ATOM 187 CA HIS A 13 0.210 -18.347 -16.504 1.00 0.00 C ATOM 188 C HIS A 13 -1.035 -18.281 -17.377 1.00 0.00 C ATOM 189 O HIS A 13 -1.407 -17.203 -17.842 1.00 0.00 O ATOM 190 CB HIS A 13 1.396 -18.841 -17.334 1.00 0.00 C ATOM 191 CG HIS A 13 2.663 -18.684 -16.542 1.00 0.00 C ATOM 192 ND1 HIS A 13 3.105 -19.655 -15.659 1.00 0.00 N ATOM 193 CD2 HIS A 13 3.594 -17.677 -16.491 1.00 0.00 C ATOM 194 CE1 HIS A 13 4.255 -19.218 -15.119 1.00 0.00 C ATOM 195 NE2 HIS A 13 4.600 -18.016 -15.591 1.00 0.00 N ATOM 0 H HIS A 13 0.542 -20.085 -15.373 1.00 0.00 H new ATOM 0 HA HIS A 13 0.431 -17.349 -16.126 1.00 0.00 H new ATOM 0 HB2 HIS A 13 1.252 -19.887 -17.606 1.00 0.00 H new ATOM 0 HB3 HIS A 13 1.463 -18.276 -18.264 1.00 0.00 H new ATOM 0 HD2 HIS A 13 3.552 -16.761 -17.062 1.00 0.00 H new ATOM 0 HE1 HIS A 13 4.831 -19.771 -14.392 1.00 0.00 H new ATOM 0 HE2 HIS A 13 5.423 -17.466 -15.345 1.00 0.00 H new ATOM 203 N LYS A 14 -1.677 -19.414 -17.618 1.00 0.00 N ATOM 204 CA LYS A 14 -2.866 -19.436 -18.462 1.00 0.00 C ATOM 205 C LYS A 14 -3.945 -18.545 -17.856 1.00 0.00 C ATOM 206 O LYS A 14 -4.622 -17.804 -18.568 1.00 0.00 O ATOM 207 CB LYS A 14 -3.358 -20.882 -18.585 1.00 0.00 C ATOM 208 CG LYS A 14 -3.956 -21.333 -17.246 1.00 0.00 C ATOM 209 CD LYS A 14 -4.237 -22.835 -17.273 1.00 0.00 C ATOM 210 CE LYS A 14 -5.000 -23.227 -16.003 1.00 0.00 C ATOM 211 NZ LYS A 14 -4.126 -23.036 -14.809 1.00 0.00 N ATOM 0 H LYS A 14 -1.400 -20.323 -17.246 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.630 -19.054 -19.455 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -4.107 -20.957 -19.374 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.532 -21.536 -18.866 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -3.267 -21.099 -16.434 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -4.878 -20.787 -17.049 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -4.821 -23.092 -18.157 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -3.302 -23.391 -17.336 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -5.900 -22.620 -15.907 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -5.322 -24.267 -16.067 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.565 -23.488 -13.982 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.196 -23.467 -14.987 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -4.007 -22.019 -14.625 1.00 0.00 H new ATOM 225 N GLU A 15 -4.102 -18.625 -16.546 1.00 0.00 N ATOM 226 CA GLU A 15 -5.111 -17.823 -15.870 1.00 0.00 C ATOM 227 C GLU A 15 -4.759 -16.348 -15.929 1.00 0.00 C ATOM 228 O GLU A 15 -5.598 -15.503 -16.238 1.00 0.00 O ATOM 229 CB GLU A 15 -5.238 -18.263 -14.406 1.00 0.00 C ATOM 230 CG GLU A 15 -6.017 -19.574 -14.331 1.00 0.00 C ATOM 231 CD GLU A 15 -6.101 -20.054 -12.886 1.00 0.00 C ATOM 232 OE1 GLU A 15 -6.679 -21.106 -12.665 1.00 0.00 O ATOM 233 OE2 GLU A 15 -5.587 -19.364 -12.022 1.00 0.00 O ATOM 0 H GLU A 15 -3.552 -19.228 -15.934 1.00 0.00 H new ATOM 0 HA GLU A 15 -6.063 -17.974 -16.380 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -4.249 -18.391 -13.967 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -5.747 -17.492 -13.827 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -7.020 -19.433 -14.734 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -5.530 -20.331 -14.946 1.00 0.00 H new ATOM 240 N PHE A 16 -3.506 -16.057 -15.627 1.00 0.00 N ATOM 241 CA PHE A 16 -3.033 -14.687 -15.640 1.00 0.00 C ATOM 242 C PHE A 16 -3.186 -14.059 -17.012 1.00 0.00 C ATOM 243 O PHE A 16 -3.677 -12.937 -17.123 1.00 0.00 O ATOM 244 CB PHE A 16 -1.560 -14.613 -15.237 1.00 0.00 C ATOM 245 CG PHE A 16 -1.119 -13.161 -15.193 1.00 0.00 C ATOM 246 CD1 PHE A 16 -0.308 -12.638 -16.212 1.00 0.00 C ATOM 247 CD2 PHE A 16 -1.514 -12.340 -14.128 1.00 0.00 C ATOM 248 CE1 PHE A 16 0.105 -11.299 -16.163 1.00 0.00 C ATOM 249 CE2 PHE A 16 -1.100 -11.001 -14.082 1.00 0.00 C ATOM 250 CZ PHE A 16 -0.291 -10.483 -15.098 1.00 0.00 C ATOM 0 H PHE A 16 -2.801 -16.749 -15.371 1.00 0.00 H new ATOM 0 HA PHE A 16 -3.642 -14.138 -14.922 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -1.415 -15.078 -14.262 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -0.949 -15.168 -15.949 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -0.002 -13.267 -17.035 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -2.138 -12.739 -13.342 1.00 0.00 H new ATOM 0 HE1 PHE A 16 0.729 -10.897 -16.948 1.00 0.00 H new ATOM 0 HE2 PHE A 16 -1.406 -10.369 -13.261 1.00 0.00 H new ATOM 0 HZ PHE A 16 0.028 -9.452 -15.061 1.00 0.00 H new ATOM 260 N ASN A 17 -2.815 -14.785 -18.070 1.00 0.00 N ATOM 261 CA ASN A 17 -2.963 -14.297 -19.428 1.00 0.00 C ATOM 262 C ASN A 17 -4.433 -14.103 -19.773 1.00 0.00 C ATOM 263 O ASN A 17 -4.791 -13.120 -20.421 1.00 0.00 O ATOM 264 CB ASN A 17 -2.320 -15.274 -20.408 1.00 0.00 C ATOM 265 CG ASN A 17 -0.807 -15.215 -20.266 1.00 0.00 C ATOM 266 OD1 ASN A 17 -0.273 -14.252 -19.716 1.00 0.00 O ATOM 267 ND2 ASN A 17 -0.079 -16.193 -20.727 1.00 0.00 N ATOM 0 H ASN A 17 -2.408 -15.718 -18.003 1.00 0.00 H new ATOM 0 HA ASN A 17 -2.461 -13.333 -19.504 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -2.675 -16.286 -20.214 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -2.610 -15.025 -21.429 1.00 0.00 H new ATOM 0 HD21 ASN A 17 0.936 -16.162 -20.632 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -0.524 -16.990 -21.182 1.00 0.00 H new ATOM 274 N TYR A 18 -5.291 -15.056 -19.381 1.00 0.00 N ATOM 275 CA TYR A 18 -6.710 -15.003 -19.696 1.00 0.00 C ATOM 276 C TYR A 18 -7.375 -13.777 -19.104 1.00 0.00 C ATOM 277 O TYR A 18 -8.013 -12.984 -19.793 1.00 0.00 O ATOM 278 CB TYR A 18 -7.398 -16.278 -19.188 1.00 0.00 C ATOM 279 CG TYR A 18 -8.898 -16.126 -19.308 1.00 0.00 C ATOM 280 CD1 TYR A 18 -9.611 -15.499 -18.281 1.00 0.00 C ATOM 281 CD2 TYR A 18 -9.571 -16.597 -20.442 1.00 0.00 C ATOM 282 CE1 TYR A 18 -10.995 -15.339 -18.383 1.00 0.00 C ATOM 283 CE2 TYR A 18 -10.960 -16.439 -20.544 1.00 0.00 C ATOM 284 CZ TYR A 18 -11.671 -15.809 -19.515 1.00 0.00 C ATOM 285 OH TYR A 18 -13.038 -15.653 -19.616 1.00 0.00 O ATOM 0 H TYR A 18 -5.015 -15.876 -18.841 1.00 0.00 H new ATOM 0 HA TYR A 18 -6.812 -14.936 -20.779 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -7.062 -17.139 -19.765 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -7.123 -16.463 -18.150 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -9.090 -15.138 -17.407 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -9.021 -17.081 -21.236 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -11.543 -14.853 -17.589 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -11.482 -16.803 -21.416 1.00 0.00 H new ATOM 0 HH TYR A 18 -13.349 -16.033 -20.464 1.00 0.00 H new ATOM 295 N LYS A 19 -7.213 -13.657 -17.790 1.00 0.00 N ATOM 296 CA LYS A 19 -7.795 -12.568 -17.041 1.00 0.00 C ATOM 297 C LYS A 19 -7.222 -11.237 -17.505 1.00 0.00 C ATOM 298 O LYS A 19 -7.922 -10.234 -17.594 1.00 0.00 O ATOM 299 CB LYS A 19 -7.558 -12.759 -15.543 1.00 0.00 C ATOM 300 CG LYS A 19 -8.218 -14.070 -15.080 1.00 0.00 C ATOM 301 CD LYS A 19 -8.057 -14.209 -13.574 1.00 0.00 C ATOM 302 CE LYS A 19 -8.646 -15.537 -13.104 1.00 0.00 C ATOM 303 NZ LYS A 19 -10.093 -15.585 -13.444 1.00 0.00 N ATOM 0 H LYS A 19 -6.675 -14.313 -17.224 1.00 0.00 H new ATOM 0 HA LYS A 19 -8.870 -12.563 -17.221 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -6.489 -12.785 -15.334 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -7.971 -11.916 -14.989 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -9.275 -14.072 -15.346 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -7.760 -14.920 -15.586 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -7.002 -14.155 -13.307 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -8.556 -13.382 -13.069 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -8.122 -16.367 -13.578 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -8.510 -15.647 -12.028 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -10.559 -16.321 -12.876 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -10.528 -14.663 -13.240 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -10.205 -15.805 -14.454 1.00 0.00 H new ATOM 317 N SER A 20 -5.924 -11.241 -17.783 1.00 0.00 N ATOM 318 CA SER A 20 -5.255 -10.030 -18.224 1.00 0.00 C ATOM 319 C SER A 20 -5.874 -9.478 -19.507 1.00 0.00 C ATOM 320 O SER A 20 -6.120 -8.280 -19.649 1.00 0.00 O ATOM 321 CB SER A 20 -3.756 -10.267 -18.406 1.00 0.00 C ATOM 322 OG SER A 20 -3.172 -10.570 -17.147 1.00 0.00 O ATOM 0 H SER A 20 -5.322 -12.061 -17.711 1.00 0.00 H new ATOM 0 HA SER A 20 -5.392 -9.282 -17.443 1.00 0.00 H new ATOM 0 HB2 SER A 20 -3.588 -11.087 -19.104 1.00 0.00 H new ATOM 0 HB3 SER A 20 -3.286 -9.382 -18.834 1.00 0.00 H new ATOM 0 HG SER A 20 -3.311 -11.518 -16.941 1.00 0.00 H new ATOM 328 N ASN A 21 -6.161 -10.414 -20.411 1.00 0.00 N ATOM 329 CA ASN A 21 -6.806 -10.090 -21.677 1.00 0.00 C ATOM 330 C ASN A 21 -8.192 -9.508 -21.428 1.00 0.00 C ATOM 331 O ASN A 21 -8.627 -8.607 -22.145 1.00 0.00 O ATOM 332 CB ASN A 21 -6.923 -11.335 -22.560 1.00 0.00 C ATOM 333 CG ASN A 21 -7.562 -10.957 -23.894 1.00 0.00 C ATOM 334 OD1 ASN A 21 -7.387 -9.834 -24.370 1.00 0.00 O ATOM 335 ND2 ASN A 21 -8.298 -11.827 -24.529 1.00 0.00 N ATOM 0 H ASN A 21 -5.955 -11.405 -20.287 1.00 0.00 H new ATOM 0 HA ASN A 21 -6.192 -9.351 -22.192 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -5.937 -11.769 -22.727 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -7.524 -12.094 -22.059 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -8.729 -11.578 -25.419 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -8.443 -12.757 -24.135 1.00 0.00 H new ATOM 342 N VAL A 22 -8.883 -10.015 -20.406 1.00 0.00 N ATOM 343 CA VAL A 22 -10.220 -9.533 -20.064 1.00 0.00 C ATOM 344 C VAL A 22 -10.162 -8.072 -19.635 1.00 0.00 C ATOM 345 O VAL A 22 -10.954 -7.247 -20.092 1.00 0.00 O ATOM 346 CB VAL A 22 -10.807 -10.378 -18.936 1.00 0.00 C ATOM 347 CG1 VAL A 22 -12.150 -9.789 -18.490 1.00 0.00 C ATOM 348 CG2 VAL A 22 -11.014 -11.812 -19.434 1.00 0.00 C ATOM 0 H VAL A 22 -8.538 -10.760 -19.801 1.00 0.00 H new ATOM 0 HA VAL A 22 -10.856 -9.618 -20.945 1.00 0.00 H new ATOM 0 HB VAL A 22 -10.120 -10.380 -18.089 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -12.564 -10.396 -17.685 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -12.000 -8.769 -18.135 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -12.842 -9.782 -19.332 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -11.433 -12.419 -18.631 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -11.700 -11.807 -20.281 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -10.057 -12.231 -19.744 1.00 0.00 H new ATOM 358 N CYS A 23 -9.210 -7.760 -18.754 1.00 0.00 N ATOM 359 CA CYS A 23 -9.040 -6.396 -18.269 1.00 0.00 C ATOM 360 C CYS A 23 -8.576 -5.499 -19.405 1.00 0.00 C ATOM 361 O CYS A 23 -9.038 -4.361 -19.506 1.00 0.00 O ATOM 362 CB CYS A 23 -7.999 -6.331 -17.148 1.00 0.00 C ATOM 363 SG CYS A 23 -8.675 -6.966 -15.593 1.00 0.00 S ATOM 0 H CYS A 23 -8.549 -8.433 -18.365 1.00 0.00 H new ATOM 0 HA CYS A 23 -10.003 -6.060 -17.883 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -7.120 -6.911 -17.430 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -7.671 -5.301 -17.012 1.00 0.00 H new ATOM 368 N ASN A 24 -7.683 -5.953 -20.259 1.00 0.00 N ATOM 369 CA ASN A 24 -7.208 -5.130 -21.345 1.00 0.00 C ATOM 370 C ASN A 24 -8.343 -4.804 -22.297 1.00 0.00 C ATOM 371 O ASN A 24 -8.321 -3.755 -22.944 1.00 0.00 O ATOM 372 CB ASN A 24 -6.089 -5.842 -22.086 1.00 0.00 C ATOM 373 CG ASN A 24 -4.849 -5.910 -21.206 1.00 0.00 C ATOM 374 OD1 ASN A 24 -4.727 -5.154 -20.240 1.00 0.00 O ATOM 375 ND2 ASN A 24 -3.921 -6.783 -21.477 1.00 0.00 N ATOM 0 H ASN A 24 -7.273 -6.886 -20.220 1.00 0.00 H new ATOM 0 HA ASN A 24 -6.822 -4.197 -20.934 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -6.406 -6.848 -22.362 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -5.860 -5.314 -23.012 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -3.090 -6.843 -20.889 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -4.026 -7.407 -22.277 1.00 0.00 H new ATOM 382 N GLY A 25 -9.354 -5.681 -22.398 1.00 0.00 N ATOM 383 CA GLY A 25 -10.471 -5.417 -23.291 1.00 0.00 C ATOM 384 C GLY A 25 -11.509 -4.550 -22.617 1.00 0.00 C ATOM 385 O GLY A 25 -12.591 -4.333 -23.167 1.00 0.00 O ATOM 0 H GLY A 25 -9.414 -6.558 -21.881 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -10.111 -4.924 -24.194 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -10.924 -6.359 -23.601 1.00 0.00 H new ATOM 389 N CYS A 26 -11.229 -4.114 -21.383 1.00 0.00 N ATOM 390 CA CYS A 26 -12.200 -3.353 -20.616 1.00 0.00 C ATOM 391 C CYS A 26 -12.273 -1.912 -21.041 1.00 0.00 C ATOM 392 O CYS A 26 -13.356 -1.328 -20.987 1.00 0.00 O ATOM 393 CB CYS A 26 -11.912 -3.405 -19.119 1.00 0.00 C ATOM 394 SG CYS A 26 -13.291 -2.571 -18.272 1.00 0.00 S ATOM 0 H CYS A 26 -10.343 -4.278 -20.905 1.00 0.00 H new ATOM 0 HA CYS A 26 -13.160 -3.828 -20.819 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -11.822 -4.437 -18.781 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -10.967 -2.911 -18.892 1.00 0.00 H new ATOM 399 N GLY A 27 -11.196 -1.328 -21.551 1.00 0.00 N ATOM 400 CA GLY A 27 -11.226 0.034 -22.041 1.00 0.00 C ATOM 401 C GLY A 27 -10.170 0.891 -21.338 1.00 0.00 C ATOM 402 O GLY A 27 -8.984 0.566 -21.376 1.00 0.00 O ATOM 0 H GLY A 27 -10.288 -1.784 -21.634 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -11.049 0.042 -23.117 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -12.215 0.462 -21.877 1.00 0.00 H new ATOM 406 N ASP A 28 -10.599 1.971 -20.681 1.00 0.00 N ATOM 407 CA ASP A 28 -9.669 2.853 -19.957 1.00 0.00 C ATOM 408 C ASP A 28 -9.636 2.456 -18.478 1.00 0.00 C ATOM 409 O ASP A 28 -9.080 3.179 -17.649 1.00 0.00 O ATOM 410 CB ASP A 28 -10.130 4.298 -20.113 1.00 0.00 C ATOM 411 CG ASP A 28 -9.918 4.752 -21.553 1.00 0.00 C ATOM 412 OD1 ASP A 28 -9.180 4.086 -22.260 1.00 0.00 O ATOM 413 OD2 ASP A 28 -10.503 5.753 -21.929 1.00 0.00 O ATOM 0 H ASP A 28 -11.577 2.258 -20.633 1.00 0.00 H new ATOM 0 HA ASP A 28 -8.664 2.755 -20.366 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -11.183 4.385 -19.845 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -9.574 4.943 -19.433 1.00 0.00 H new ATOM 418 N GLN A 29 -10.201 1.308 -18.153 1.00 0.00 N ATOM 419 CA GLN A 29 -10.199 0.829 -16.769 1.00 0.00 C ATOM 420 C GLN A 29 -9.124 -0.228 -16.589 1.00 0.00 C ATOM 421 O GLN A 29 -9.086 -0.920 -15.573 1.00 0.00 O ATOM 422 CB GLN A 29 -11.560 0.257 -16.390 1.00 0.00 C ATOM 423 CG GLN A 29 -12.656 1.263 -16.738 1.00 0.00 C ATOM 424 CD GLN A 29 -12.894 1.268 -18.242 1.00 0.00 C ATOM 425 OE1 GLN A 29 -12.944 0.208 -18.865 1.00 0.00 O ATOM 426 NE2 GLN A 29 -13.041 2.404 -18.870 1.00 0.00 N ATOM 0 H GLN A 29 -10.666 0.689 -18.817 1.00 0.00 H new ATOM 0 HA GLN A 29 -9.988 1.674 -16.113 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -11.732 -0.680 -16.919 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -11.586 0.030 -15.324 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -13.577 1.006 -16.216 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -12.367 2.259 -16.403 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -12.999 3.282 -18.352 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -13.197 2.413 -19.878 1.00 0.00 H new ATOM 435 N VAL A 30 -8.271 -0.367 -17.602 1.00 0.00 N ATOM 436 CA VAL A 30 -7.219 -1.369 -17.555 1.00 0.00 C ATOM 437 C VAL A 30 -6.530 -1.383 -16.211 1.00 0.00 C ATOM 438 O VAL A 30 -6.368 -2.441 -15.604 1.00 0.00 O ATOM 439 CB VAL A 30 -6.163 -1.101 -18.629 1.00 0.00 C ATOM 440 CG1 VAL A 30 -5.296 -2.343 -18.840 1.00 0.00 C ATOM 441 CG2 VAL A 30 -6.849 -0.713 -19.929 1.00 0.00 C ATOM 0 H VAL A 30 -8.290 0.195 -18.453 1.00 0.00 H new ATOM 0 HA VAL A 30 -7.696 -2.333 -17.730 1.00 0.00 H new ATOM 0 HB VAL A 30 -5.521 -0.283 -18.304 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -4.549 -2.139 -19.607 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -4.797 -2.601 -17.906 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -5.924 -3.175 -19.158 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -6.097 -0.522 -20.694 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -7.499 -1.525 -20.254 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -7.444 0.187 -19.772 1.00 0.00 H new ATOM 451 N ALA A 31 -6.073 -0.217 -15.741 1.00 0.00 N ATOM 452 CA ALA A 31 -5.362 -0.154 -14.493 1.00 0.00 C ATOM 453 C ALA A 31 -6.241 -0.498 -13.310 1.00 0.00 C ATOM 454 O ALA A 31 -5.815 -1.196 -12.394 1.00 0.00 O ATOM 455 CB ALA A 31 -4.642 1.189 -14.305 1.00 0.00 C ATOM 0 H ALA A 31 -6.189 0.680 -16.213 1.00 0.00 H new ATOM 0 HA ALA A 31 -4.590 -0.922 -14.539 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -4.119 1.191 -13.349 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -3.924 1.333 -15.112 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -5.372 1.998 -14.320 1.00 0.00 H new ATOM 461 N ALA A 32 -7.487 -0.014 -13.326 1.00 0.00 N ATOM 462 CA ALA A 32 -8.418 -0.291 -12.252 1.00 0.00 C ATOM 463 C ALA A 32 -8.721 -1.786 -12.207 1.00 0.00 C ATOM 464 O ALA A 32 -8.806 -2.402 -11.144 1.00 0.00 O ATOM 465 CB ALA A 32 -9.723 0.473 -12.519 1.00 0.00 C ATOM 0 H ALA A 32 -7.864 0.569 -14.073 1.00 0.00 H new ATOM 0 HA ALA A 32 -7.983 0.021 -11.302 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -10.433 0.272 -11.716 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -9.516 1.542 -12.562 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -10.148 0.147 -13.469 1.00 0.00 H new ATOM 471 N CYS A 33 -8.879 -2.328 -13.405 1.00 0.00 N ATOM 472 CA CYS A 33 -9.184 -3.741 -13.551 1.00 0.00 C ATOM 473 C CYS A 33 -8.025 -4.605 -13.092 1.00 0.00 C ATOM 474 O CYS A 33 -8.206 -5.698 -12.554 1.00 0.00 O ATOM 475 CB CYS A 33 -9.547 -4.074 -14.999 1.00 0.00 C ATOM 476 SG CYS A 33 -10.215 -5.757 -15.117 1.00 0.00 S ATOM 0 H CYS A 33 -8.802 -1.815 -14.283 1.00 0.00 H new ATOM 0 HA CYS A 33 -10.044 -3.957 -12.917 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -10.281 -3.358 -15.370 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -8.664 -3.982 -15.632 1.00 0.00 H new ATOM 481 N GLU A 34 -6.811 -4.089 -13.320 1.00 0.00 N ATOM 482 CA GLU A 34 -5.592 -4.784 -12.953 1.00 0.00 C ATOM 483 C GLU A 34 -5.279 -4.589 -11.484 1.00 0.00 C ATOM 484 O GLU A 34 -4.422 -5.288 -10.939 1.00 0.00 O ATOM 485 CB GLU A 34 -4.422 -4.255 -13.795 1.00 0.00 C ATOM 486 CG GLU A 34 -4.432 -4.889 -15.190 1.00 0.00 C ATOM 487 CD GLU A 34 -3.604 -4.067 -16.160 1.00 0.00 C ATOM 488 OE1 GLU A 34 -3.546 -4.450 -17.315 1.00 0.00 O ATOM 489 OE2 GLU A 34 -3.042 -3.073 -15.736 1.00 0.00 O ATOM 0 H GLU A 34 -6.657 -3.183 -13.762 1.00 0.00 H new ATOM 0 HA GLU A 34 -5.735 -5.848 -13.141 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -4.490 -3.171 -13.882 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -3.478 -4.476 -13.296 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -4.037 -5.904 -15.136 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -5.457 -4.965 -15.553 1.00 0.00 H new ATOM 496 N ALA A 35 -5.896 -3.596 -10.841 1.00 0.00 N ATOM 497 CA ALA A 35 -5.622 -3.245 -9.459 1.00 0.00 C ATOM 498 C ALA A 35 -5.599 -4.433 -8.528 1.00 0.00 C ATOM 499 O ALA A 35 -4.604 -4.683 -7.849 1.00 0.00 O ATOM 500 CB ALA A 35 -6.737 -2.332 -8.956 1.00 0.00 C ATOM 0 H ALA A 35 -6.608 -3.010 -11.277 1.00 0.00 H new ATOM 0 HA ALA A 35 -4.638 -2.776 -9.453 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -6.544 -2.060 -7.918 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -6.772 -1.430 -9.567 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -7.692 -2.853 -9.023 1.00 0.00 H new ATOM 506 N GLU A 36 -6.720 -5.135 -8.472 1.00 0.00 N ATOM 507 CA GLU A 36 -6.830 -6.260 -7.561 1.00 0.00 C ATOM 508 C GLU A 36 -6.649 -7.595 -8.260 1.00 0.00 C ATOM 509 O GLU A 36 -7.376 -8.543 -7.994 1.00 0.00 O ATOM 510 CB GLU A 36 -8.173 -6.221 -6.836 1.00 0.00 C ATOM 511 CG GLU A 36 -8.232 -4.977 -5.945 1.00 0.00 C ATOM 512 CD GLU A 36 -9.589 -4.886 -5.253 1.00 0.00 C ATOM 513 OE1 GLU A 36 -10.362 -5.817 -5.384 1.00 0.00 O ATOM 514 OE2 GLU A 36 -9.835 -3.884 -4.604 1.00 0.00 O ATOM 0 H GLU A 36 -7.550 -4.950 -9.035 1.00 0.00 H new ATOM 0 HA GLU A 36 -6.021 -6.167 -6.836 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -8.989 -6.204 -7.559 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -8.300 -7.120 -6.233 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -7.438 -5.017 -5.200 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -8.061 -4.083 -6.545 1.00 0.00 H new ATOM 521 N CYS A 37 -5.693 -7.662 -9.192 1.00 0.00 N ATOM 522 CA CYS A 37 -5.480 -8.896 -9.937 1.00 0.00 C ATOM 523 C CYS A 37 -6.789 -9.335 -10.577 1.00 0.00 C ATOM 524 O CYS A 37 -7.109 -10.523 -10.626 1.00 0.00 O ATOM 525 CB CYS A 37 -4.919 -10.001 -9.020 1.00 0.00 C ATOM 526 SG CYS A 37 -3.342 -10.593 -9.636 1.00 0.00 S ATOM 0 H CYS A 37 -5.070 -6.893 -9.441 1.00 0.00 H new ATOM 0 HA CYS A 37 -4.745 -8.715 -10.721 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -4.798 -9.615 -8.008 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -5.627 -10.828 -8.963 1.00 0.00 H new ATOM 531 N PHE A 38 -7.526 -8.389 -11.123 1.00 0.00 N ATOM 532 CA PHE A 38 -8.765 -8.696 -11.801 1.00 0.00 C ATOM 533 C PHE A 38 -9.840 -9.097 -10.814 1.00 0.00 C ATOM 534 O PHE A 38 -10.928 -9.512 -11.211 1.00 0.00 O ATOM 535 CB PHE A 38 -8.551 -9.780 -12.887 1.00 0.00 C ATOM 536 CG PHE A 38 -7.095 -9.792 -13.314 1.00 0.00 C ATOM 537 CD1 PHE A 38 -6.479 -8.608 -13.693 1.00 0.00 C ATOM 538 CD2 PHE A 38 -6.359 -10.988 -13.320 1.00 0.00 C ATOM 539 CE1 PHE A 38 -5.143 -8.612 -14.081 1.00 0.00 C ATOM 540 CE2 PHE A 38 -5.018 -10.986 -13.712 1.00 0.00 C ATOM 541 CZ PHE A 38 -4.411 -9.795 -14.093 1.00 0.00 C ATOM 0 H PHE A 38 -7.285 -7.398 -11.109 1.00 0.00 H new ATOM 0 HA PHE A 38 -9.107 -7.793 -12.306 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -8.835 -10.758 -12.499 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -9.191 -9.580 -13.746 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -7.037 -7.683 -13.687 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -6.831 -11.912 -13.021 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -4.669 -7.687 -14.376 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -4.455 -11.907 -13.719 1.00 0.00 H new ATOM 0 HZ PHE A 38 -3.375 -9.788 -14.397 1.00 0.00 H new ATOM 551 N ARG A 39 -9.549 -8.953 -9.517 1.00 0.00 N ATOM 552 CA ARG A 39 -10.499 -9.270 -8.461 1.00 0.00 C ATOM 553 C ARG A 39 -11.193 -7.981 -8.023 1.00 0.00 C ATOM 554 O ARG A 39 -10.876 -7.408 -6.988 1.00 0.00 O ATOM 555 CB ARG A 39 -9.775 -9.915 -7.276 1.00 0.00 C ATOM 556 CG ARG A 39 -10.794 -10.536 -6.335 1.00 0.00 C ATOM 557 CD ARG A 39 -10.072 -11.129 -5.127 1.00 0.00 C ATOM 558 NE ARG A 39 -11.016 -11.870 -4.300 1.00 0.00 N ATOM 559 CZ ARG A 39 -11.740 -11.262 -3.365 1.00 0.00 C ATOM 560 NH1 ARG A 39 -12.580 -11.952 -2.645 1.00 0.00 N ATOM 561 NH2 ARG A 39 -11.615 -9.977 -3.170 1.00 0.00 N ATOM 0 H ARG A 39 -8.649 -8.614 -9.177 1.00 0.00 H new ATOM 0 HA ARG A 39 -11.241 -9.977 -8.831 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -9.081 -10.677 -7.631 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -9.184 -9.167 -6.747 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -11.512 -9.783 -6.010 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -11.358 -11.312 -6.853 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -9.270 -11.789 -5.459 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -9.609 -10.334 -4.543 1.00 0.00 H new ATOM 0 HE ARG A 39 -11.123 -12.874 -4.441 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -12.680 -12.955 -2.800 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -13.137 -11.489 -1.927 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -10.961 -9.437 -3.736 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -12.172 -9.514 -2.452 1.00 0.00 H new ATOM 575 N ASN A 40 -12.145 -7.554 -8.837 1.00 0.00 N ATOM 576 CA ASN A 40 -12.893 -6.329 -8.536 1.00 0.00 C ATOM 577 C ASN A 40 -14.187 -6.300 -9.324 1.00 0.00 C ATOM 578 O ASN A 40 -14.423 -7.135 -10.203 1.00 0.00 O ATOM 579 CB ASN A 40 -12.023 -5.114 -8.864 1.00 0.00 C ATOM 580 CG ASN A 40 -11.832 -4.988 -10.360 1.00 0.00 C ATOM 581 OD1 ASN A 40 -12.177 -5.892 -11.111 1.00 0.00 O ATOM 582 ND2 ASN A 40 -11.286 -3.911 -10.837 1.00 0.00 N ATOM 0 H ASN A 40 -12.420 -8.024 -9.700 1.00 0.00 H new ATOM 0 HA ASN A 40 -13.146 -6.304 -7.476 1.00 0.00 H new ATOM 0 HB2 ASN A 40 -12.489 -4.209 -8.473 1.00 0.00 H new ATOM 0 HB3 ASN A 40 -11.054 -5.210 -8.374 1.00 0.00 H new ATOM 0 HD21 ASN A 40 -11.142 -3.814 -11.842 1.00 0.00 H new ATOM 0 HD22 ASN A 40 -11.001 -3.162 -10.207 1.00 0.00 H new ATOM 589 N ASP A 41 -15.056 -5.341 -8.984 1.00 0.00 N ATOM 590 CA ASP A 41 -16.340 -5.244 -9.651 1.00 0.00 C ATOM 591 C ASP A 41 -16.133 -4.827 -11.093 1.00 0.00 C ATOM 592 O ASP A 41 -16.892 -5.262 -11.959 1.00 0.00 O ATOM 593 CB ASP A 41 -17.245 -4.244 -8.921 1.00 0.00 C ATOM 594 CG ASP A 41 -18.547 -4.021 -9.680 1.00 0.00 C ATOM 595 OD1 ASP A 41 -18.784 -2.896 -10.091 1.00 0.00 O ATOM 596 OD2 ASP A 41 -19.290 -4.974 -9.836 1.00 0.00 O ATOM 0 H ASP A 41 -14.890 -4.638 -8.264 1.00 0.00 H new ATOM 0 HA ASP A 41 -16.829 -6.218 -9.633 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -17.464 -4.613 -7.919 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -16.722 -3.295 -8.804 1.00 0.00 H new ATOM 601 N VAL A 42 -15.121 -4.020 -11.400 1.00 0.00 N ATOM 602 CA VAL A 42 -14.865 -3.621 -12.764 1.00 0.00 C ATOM 603 C VAL A 42 -14.556 -4.843 -13.616 1.00 0.00 C ATOM 604 O VAL A 42 -15.066 -4.978 -14.729 1.00 0.00 O ATOM 605 CB VAL A 42 -13.710 -2.618 -12.817 1.00 0.00 C ATOM 606 CG1 VAL A 42 -13.214 -2.452 -14.244 1.00 0.00 C ATOM 607 CG2 VAL A 42 -14.162 -1.261 -12.284 1.00 0.00 C ATOM 0 H VAL A 42 -14.470 -3.634 -10.716 1.00 0.00 H new ATOM 0 HA VAL A 42 -15.756 -3.137 -13.164 1.00 0.00 H new ATOM 0 HB VAL A 42 -12.900 -3.001 -12.196 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -12.393 -1.735 -14.263 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -12.866 -3.413 -14.622 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -14.027 -2.088 -14.872 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -13.330 -0.558 -12.328 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -14.986 -0.887 -12.892 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -14.493 -1.368 -11.251 1.00 0.00 H new ATOM 617 N TYR A 43 -13.731 -5.746 -13.086 1.00 0.00 N ATOM 618 CA TYR A 43 -13.380 -6.961 -13.789 1.00 0.00 C ATOM 619 C TYR A 43 -14.650 -7.701 -14.139 1.00 0.00 C ATOM 620 O TYR A 43 -14.839 -8.116 -15.280 1.00 0.00 O ATOM 621 CB TYR A 43 -12.498 -7.851 -12.887 1.00 0.00 C ATOM 622 CG TYR A 43 -12.384 -9.243 -13.471 1.00 0.00 C ATOM 623 CD1 TYR A 43 -13.065 -10.311 -12.867 1.00 0.00 C ATOM 624 CD2 TYR A 43 -11.618 -9.463 -14.617 1.00 0.00 C ATOM 625 CE1 TYR A 43 -12.977 -11.595 -13.410 1.00 0.00 C ATOM 626 CE2 TYR A 43 -11.528 -10.750 -15.157 1.00 0.00 C ATOM 627 CZ TYR A 43 -12.208 -11.815 -14.556 1.00 0.00 C ATOM 628 OH TYR A 43 -12.124 -13.080 -15.097 1.00 0.00 O ATOM 0 H TYR A 43 -13.296 -5.650 -12.168 1.00 0.00 H new ATOM 0 HA TYR A 43 -12.827 -6.716 -14.696 1.00 0.00 H new ATOM 0 HB2 TYR A 43 -11.507 -7.409 -12.787 1.00 0.00 H new ATOM 0 HB3 TYR A 43 -12.926 -7.903 -11.886 1.00 0.00 H new ATOM 0 HD1 TYR A 43 -13.658 -10.140 -11.981 1.00 0.00 H new ATOM 0 HD2 TYR A 43 -11.096 -8.642 -15.085 1.00 0.00 H new ATOM 0 HE1 TYR A 43 -13.502 -12.416 -12.945 1.00 0.00 H new ATOM 0 HE2 TYR A 43 -10.932 -10.922 -16.041 1.00 0.00 H new ATOM 0 HH TYR A 43 -11.551 -13.059 -15.891 1.00 0.00 H new ATOM 638 N THR A 44 -15.520 -7.877 -13.159 1.00 0.00 N ATOM 639 CA THR A 44 -16.758 -8.590 -13.405 1.00 0.00 C ATOM 640 C THR A 44 -17.565 -7.937 -14.518 1.00 0.00 C ATOM 641 O THR A 44 -17.955 -8.604 -15.458 1.00 0.00 O ATOM 642 CB THR A 44 -17.595 -8.702 -12.130 1.00 0.00 C ATOM 643 OG1 THR A 44 -16.909 -9.535 -11.204 1.00 0.00 O ATOM 644 CG2 THR A 44 -18.964 -9.313 -12.454 1.00 0.00 C ATOM 0 H THR A 44 -15.395 -7.543 -12.204 1.00 0.00 H new ATOM 0 HA THR A 44 -16.493 -9.597 -13.728 1.00 0.00 H new ATOM 0 HB THR A 44 -17.744 -7.711 -11.702 1.00 0.00 H new ATOM 0 HG1 THR A 44 -17.436 -9.613 -10.381 1.00 0.00 H new ATOM 0 HG21 THR A 44 -19.554 -9.389 -11.541 1.00 0.00 H new ATOM 0 HG22 THR A 44 -19.485 -8.678 -13.171 1.00 0.00 H new ATOM 0 HG23 THR A 44 -18.827 -10.306 -12.881 1.00 0.00 H new ATOM 652 N ALA A 45 -17.775 -6.616 -14.407 1.00 0.00 N ATOM 653 CA ALA A 45 -18.513 -5.788 -15.373 1.00 0.00 C ATOM 654 C ALA A 45 -17.866 -5.892 -16.751 1.00 0.00 C ATOM 655 O ALA A 45 -18.548 -6.071 -17.759 1.00 0.00 O ATOM 656 CB ALA A 45 -18.400 -4.348 -14.830 1.00 0.00 C ATOM 0 H ALA A 45 -17.424 -6.077 -13.615 1.00 0.00 H new ATOM 0 HA ALA A 45 -19.551 -6.102 -15.483 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -18.927 -3.665 -15.497 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -18.843 -4.298 -13.835 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -17.350 -4.062 -14.774 1.00 0.00 H new ATOM 662 N CYS A 46 -16.531 -5.799 -16.776 1.00 0.00 N ATOM 663 CA CYS A 46 -15.810 -5.897 -18.042 1.00 0.00 C ATOM 664 C CYS A 46 -15.942 -7.310 -18.592 1.00 0.00 C ATOM 665 O CYS A 46 -16.178 -7.515 -19.788 1.00 0.00 O ATOM 666 CB CYS A 46 -14.326 -5.487 -17.870 1.00 0.00 C ATOM 667 SG CYS A 46 -14.250 -3.874 -17.054 1.00 0.00 S ATOM 0 H CYS A 46 -15.944 -5.659 -15.954 1.00 0.00 H new ATOM 0 HA CYS A 46 -16.249 -5.203 -18.759 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -13.796 -6.233 -17.279 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -13.833 -5.441 -18.841 1.00 0.00 H new ATOM 672 N HIS A 47 -15.799 -8.286 -17.707 1.00 0.00 N ATOM 673 CA HIS A 47 -15.899 -9.674 -18.115 1.00 0.00 C ATOM 674 C HIS A 47 -17.317 -9.997 -18.559 1.00 0.00 C ATOM 675 O HIS A 47 -17.512 -10.676 -19.567 1.00 0.00 O ATOM 676 CB HIS A 47 -15.486 -10.593 -16.966 1.00 0.00 C ATOM 677 CG HIS A 47 -15.386 -12.009 -17.464 1.00 0.00 C ATOM 678 ND1 HIS A 47 -15.088 -12.311 -18.783 1.00 0.00 N ATOM 679 CD2 HIS A 47 -15.538 -13.216 -16.828 1.00 0.00 C ATOM 680 CE1 HIS A 47 -15.070 -13.651 -18.899 1.00 0.00 C ATOM 681 NE2 HIS A 47 -15.338 -14.252 -17.736 1.00 0.00 N ATOM 0 H HIS A 47 -15.616 -8.143 -16.714 1.00 0.00 H new ATOM 0 HA HIS A 47 -15.225 -9.837 -18.956 1.00 0.00 H new ATOM 0 HB2 HIS A 47 -14.528 -10.272 -16.557 1.00 0.00 H new ATOM 0 HB3 HIS A 47 -16.215 -10.532 -16.158 1.00 0.00 H new ATOM 0 HD2 HIS A 47 -15.776 -13.343 -15.782 1.00 0.00 H new ATOM 0 HE1 HIS A 47 -14.864 -14.177 -19.820 1.00 0.00 H new ATOM 0 HE2 HIS A 47 -15.386 -15.254 -17.553 1.00 0.00 H new ATOM 689 N GLU A 48 -18.308 -9.510 -17.814 1.00 0.00 N ATOM 690 CA GLU A 48 -19.699 -9.748 -18.136 1.00 0.00 C ATOM 691 C GLU A 48 -20.080 -9.044 -19.428 1.00 0.00 C ATOM 692 O GLU A 48 -20.990 -9.476 -20.136 1.00 0.00 O ATOM 693 CB GLU A 48 -20.605 -9.259 -16.977 1.00 0.00 C ATOM 694 CG GLU A 48 -21.546 -10.371 -16.548 1.00 0.00 C ATOM 695 CD GLU A 48 -22.631 -9.825 -15.631 1.00 0.00 C ATOM 696 OE1 GLU A 48 -23.562 -10.560 -15.347 1.00 0.00 O ATOM 697 OE2 GLU A 48 -22.516 -8.681 -15.224 1.00 0.00 O ATOM 0 H GLU A 48 -18.163 -8.944 -16.978 1.00 0.00 H new ATOM 0 HA GLU A 48 -19.842 -10.820 -18.272 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -19.991 -8.945 -16.133 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -21.179 -8.389 -17.295 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -22.000 -10.830 -17.426 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -20.986 -11.152 -16.034 1.00 0.00 H new ATOM 704 N ALA A 49 -19.406 -7.931 -19.710 1.00 0.00 N ATOM 705 CA ALA A 49 -19.709 -7.144 -20.887 1.00 0.00 C ATOM 706 C ALA A 49 -19.147 -7.798 -22.132 1.00 0.00 C ATOM 707 O ALA A 49 -19.634 -7.567 -23.237 1.00 0.00 O ATOM 708 CB ALA A 49 -19.117 -5.739 -20.738 1.00 0.00 C ATOM 0 H ALA A 49 -18.649 -7.560 -19.136 1.00 0.00 H new ATOM 0 HA ALA A 49 -20.793 -7.079 -20.986 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -19.348 -5.151 -21.626 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -19.546 -5.255 -19.861 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -18.036 -5.810 -20.621 1.00 0.00 H new ATOM 714 N GLN A 50 -18.126 -8.641 -21.949 1.00 0.00 N ATOM 715 CA GLN A 50 -17.520 -9.341 -23.082 1.00 0.00 C ATOM 716 C GLN A 50 -18.197 -10.696 -23.272 1.00 0.00 C ATOM 717 O GLN A 50 -18.391 -11.450 -22.319 1.00 0.00 O ATOM 718 CB GLN A 50 -16.021 -9.507 -22.845 1.00 0.00 C ATOM 719 CG GLN A 50 -15.346 -8.139 -22.882 1.00 0.00 C ATOM 720 CD GLN A 50 -13.870 -8.288 -22.541 1.00 0.00 C ATOM 721 OE1 GLN A 50 -13.388 -9.402 -22.339 1.00 0.00 O ATOM 722 NE2 GLN A 50 -13.120 -7.226 -22.461 1.00 0.00 N ATOM 0 H GLN A 50 -17.709 -8.852 -21.043 1.00 0.00 H new ATOM 0 HA GLN A 50 -17.660 -8.756 -23.991 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -15.845 -9.985 -21.882 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -15.591 -10.157 -23.607 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -15.458 -7.694 -23.871 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -15.827 -7.466 -22.173 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -13.522 -6.304 -22.629 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -12.131 -7.317 -22.230 1.00 0.00 H new ATOM 731 N LYS A 51 -18.529 -11.002 -24.526 1.00 0.00 N ATOM 732 CA LYS A 51 -19.158 -12.274 -24.858 1.00 0.00 C ATOM 733 C LYS A 51 -18.129 -13.398 -24.805 1.00 0.00 C ATOM 734 O LYS A 51 -18.301 -14.297 -23.999 1.00 0.00 O ATOM 735 CB LYS A 51 -19.764 -12.211 -26.263 1.00 0.00 C ATOM 736 CG LYS A 51 -20.942 -11.238 -26.266 1.00 0.00 C ATOM 737 CD LYS A 51 -21.553 -11.176 -27.666 1.00 0.00 C ATOM 738 CE LYS A 51 -22.787 -10.272 -27.642 1.00 0.00 C ATOM 739 NZ LYS A 51 -22.386 -8.897 -27.230 1.00 0.00 N ATOM 0 H LYS A 51 -18.372 -10.387 -25.324 1.00 0.00 H new ATOM 0 HA LYS A 51 -19.947 -12.470 -24.131 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -19.010 -11.889 -26.982 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -20.096 -13.202 -26.572 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -21.693 -11.559 -25.544 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -20.608 -10.247 -25.960 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -20.822 -10.793 -28.377 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -21.828 -12.177 -27.999 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -23.252 -10.247 -28.627 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -23.529 -10.669 -26.949 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -23.131 -8.223 -27.499 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -22.250 -8.869 -26.199 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -21.497 -8.638 -27.703 1.00 0.00 H new