USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 250 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 28 HIS :FLIP no HD1:sc= 0.581 F(o=-1.4,f=1.6) USER MOD Set 1.2: A 39 TYR OH : rot 66:sc= 1.06 USER MOD Single : A 13 SER OG : rot 180:sc= 0.0359 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 33 ASN : amide:sc= -0.0755 K(o=-0.075,f=-1.4) USER MOD Single : A 34 ASN :FLIP amide:sc= -1.38! C(o=-2.6!,f=-1.4!) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 THR OG1 : rot 71:sc= 1.11 USER MOD ----------------------------------------------------------------- ATOM 72 N LEU A 6 3.136 1.957 2.433 1.00 0.00 N ATOM 73 CA LEU A 6 3.434 0.986 3.528 1.00 0.00 C ATOM 74 C LEU A 6 4.751 0.255 3.245 1.00 0.00 C ATOM 75 O LEU A 6 5.320 0.372 2.178 1.00 0.00 O ATOM 76 CB LEU A 6 2.260 -0.001 3.519 1.00 0.00 C ATOM 77 CG LEU A 6 0.952 0.746 3.239 1.00 0.00 C ATOM 78 CD1 LEU A 6 -0.224 -0.232 3.297 1.00 0.00 C ATOM 79 CD2 LEU A 6 0.755 1.843 4.288 1.00 0.00 C ATOM 0 HA LEU A 6 3.545 1.478 4.494 1.00 0.00 H new ATOM 0 HB2 LEU A 6 2.422 -0.765 2.759 1.00 0.00 H new ATOM 0 HB3 LEU A 6 2.198 -0.514 4.479 1.00 0.00 H new ATOM 0 HG LEU A 6 0.999 1.195 2.247 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -1.152 0.303 3.097 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -0.086 -1.012 2.548 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -0.272 -0.685 4.287 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -0.176 2.374 4.089 1.00 0.00 H new ATOM 0 HD22 LEU A 6 0.711 1.394 5.280 1.00 0.00 H new ATOM 0 HD23 LEU A 6 1.589 2.543 4.243 1.00 0.00 H new ATOM 91 N ASP A 7 5.238 -0.501 4.194 1.00 0.00 N ATOM 92 CA ASP A 7 6.517 -1.241 3.978 1.00 0.00 C ATOM 93 C ASP A 7 6.224 -2.667 3.506 1.00 0.00 C ATOM 94 O ASP A 7 6.837 -3.618 3.949 1.00 0.00 O ATOM 95 CB ASP A 7 7.204 -1.257 5.344 1.00 0.00 C ATOM 96 CG ASP A 7 8.574 -1.929 5.221 1.00 0.00 C ATOM 97 OD1 ASP A 7 9.132 -1.899 4.135 1.00 0.00 O ATOM 98 OD2 ASP A 7 9.043 -2.461 6.213 1.00 0.00 O ATOM 0 H ASP A 7 4.806 -0.638 5.108 1.00 0.00 H new ATOM 0 HA ASP A 7 7.142 -0.775 3.216 1.00 0.00 H new ATOM 0 HB2 ASP A 7 7.319 -0.239 5.717 1.00 0.00 H new ATOM 0 HB3 ASP A 7 6.588 -1.793 6.066 1.00 0.00 H new ATOM 103 N LEU A 8 5.290 -2.820 2.610 1.00 0.00 N ATOM 104 CA LEU A 8 4.954 -4.183 2.107 1.00 0.00 C ATOM 105 C LEU A 8 5.029 -4.213 0.582 1.00 0.00 C ATOM 106 O LEU A 8 4.818 -3.217 -0.080 1.00 0.00 O ATOM 107 CB LEU A 8 3.519 -4.434 2.572 1.00 0.00 C ATOM 108 CG LEU A 8 3.531 -5.071 3.962 1.00 0.00 C ATOM 109 CD1 LEU A 8 2.137 -4.965 4.584 1.00 0.00 C ATOM 110 CD2 LEU A 8 3.922 -6.546 3.843 1.00 0.00 C ATOM 0 H LEU A 8 4.744 -2.061 2.203 1.00 0.00 H new ATOM 0 HA LEU A 8 5.644 -4.941 2.478 1.00 0.00 H new ATOM 0 HB2 LEU A 8 2.965 -3.496 2.596 1.00 0.00 H new ATOM 0 HB3 LEU A 8 3.007 -5.088 1.866 1.00 0.00 H new ATOM 0 HG LEU A 8 4.252 -4.552 4.593 1.00 0.00 H new ATOM 0 HD11 LEU A 8 2.145 -5.419 5.575 1.00 0.00 H new ATOM 0 HD12 LEU A 8 1.855 -3.915 4.668 1.00 0.00 H new ATOM 0 HD13 LEU A 8 1.416 -5.485 3.953 1.00 0.00 H new ATOM 0 HD21 LEU A 8 3.931 -7.001 4.833 1.00 0.00 H new ATOM 0 HD22 LEU A 8 3.200 -7.064 3.212 1.00 0.00 H new ATOM 0 HD23 LEU A 8 4.914 -6.625 3.399 1.00 0.00 H new ATOM 122 N ALA A 9 5.324 -5.349 0.019 1.00 0.00 N ATOM 123 CA ALA A 9 5.405 -5.440 -1.464 1.00 0.00 C ATOM 124 C ALA A 9 4.029 -5.792 -2.037 1.00 0.00 C ATOM 125 O ALA A 9 3.383 -6.719 -1.591 1.00 0.00 O ATOM 126 CB ALA A 9 6.406 -6.560 -1.738 1.00 0.00 C ATOM 0 H ALA A 9 5.512 -6.217 0.520 1.00 0.00 H new ATOM 0 HA ALA A 9 5.714 -4.502 -1.925 1.00 0.00 H new ATOM 0 HB1 ALA A 9 6.522 -6.690 -2.814 1.00 0.00 H new ATOM 0 HB2 ALA A 9 7.369 -6.303 -1.298 1.00 0.00 H new ATOM 0 HB3 ALA A 9 6.043 -7.489 -1.298 1.00 0.00 H new ATOM 132 N CYS A 10 3.570 -5.061 -3.016 1.00 0.00 N ATOM 133 CA CYS A 10 2.232 -5.366 -3.599 1.00 0.00 C ATOM 134 C CYS A 10 2.223 -6.781 -4.190 1.00 0.00 C ATOM 135 O CYS A 10 3.252 -7.413 -4.330 1.00 0.00 O ATOM 136 CB CYS A 10 2.008 -4.301 -4.682 1.00 0.00 C ATOM 137 SG CYS A 10 2.906 -4.738 -6.194 1.00 0.00 S ATOM 0 H CYS A 10 4.060 -4.271 -3.435 1.00 0.00 H new ATOM 0 HA CYS A 10 1.437 -5.340 -2.853 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.943 -4.211 -4.897 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.344 -3.329 -4.320 1.00 0.00 H new ATOM 142 N GLY A 11 1.069 -7.283 -4.529 1.00 0.00 N ATOM 143 CA GLY A 11 0.987 -8.658 -5.101 1.00 0.00 C ATOM 144 C GLY A 11 -0.271 -9.344 -4.570 1.00 0.00 C ATOM 145 O GLY A 11 -0.767 -10.292 -5.146 1.00 0.00 O ATOM 0 H GLY A 11 0.176 -6.800 -4.435 1.00 0.00 H new ATOM 0 HA2 GLY A 11 0.959 -8.612 -6.190 1.00 0.00 H new ATOM 0 HA3 GLY A 11 1.872 -9.232 -4.829 1.00 0.00 H new ATOM 149 N ALA A 12 -0.793 -8.863 -3.475 1.00 0.00 N ATOM 150 CA ALA A 12 -2.024 -9.470 -2.897 1.00 0.00 C ATOM 151 C ALA A 12 -2.908 -8.374 -2.295 1.00 0.00 C ATOM 152 O ALA A 12 -2.497 -7.645 -1.414 1.00 0.00 O ATOM 153 CB ALA A 12 -1.526 -10.420 -1.808 1.00 0.00 C ATOM 0 H ALA A 12 -0.417 -8.071 -2.953 1.00 0.00 H new ATOM 0 HA ALA A 12 -2.622 -9.992 -3.644 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -2.377 -10.908 -1.333 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -0.877 -11.175 -2.252 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -0.968 -9.856 -1.061 1.00 0.00 H new ATOM 159 N SER A 13 -4.114 -8.244 -2.769 1.00 0.00 N ATOM 160 CA SER A 13 -5.018 -7.187 -2.230 1.00 0.00 C ATOM 161 C SER A 13 -5.112 -7.286 -0.704 1.00 0.00 C ATOM 162 O SER A 13 -4.850 -6.336 0.007 1.00 0.00 O ATOM 163 CB SER A 13 -6.376 -7.471 -2.868 1.00 0.00 C ATOM 164 OG SER A 13 -6.625 -8.871 -2.839 1.00 0.00 O ATOM 0 H SER A 13 -4.515 -8.823 -3.507 1.00 0.00 H new ATOM 0 HA SER A 13 -4.658 -6.184 -2.457 1.00 0.00 H new ATOM 0 HB2 SER A 13 -7.161 -6.939 -2.331 1.00 0.00 H new ATOM 0 HB3 SER A 13 -6.391 -7.108 -3.896 1.00 0.00 H new ATOM 0 HG SER A 13 -7.497 -9.057 -3.246 1.00 0.00 H new ATOM 170 N ARG A 14 -5.490 -8.426 -0.197 1.00 0.00 N ATOM 171 CA ARG A 14 -5.610 -8.587 1.282 1.00 0.00 C ATOM 172 C ARG A 14 -4.308 -8.173 1.975 1.00 0.00 C ATOM 173 O ARG A 14 -4.318 -7.486 2.977 1.00 0.00 O ATOM 174 CB ARG A 14 -5.878 -10.077 1.493 1.00 0.00 C ATOM 175 CG ARG A 14 -6.993 -10.260 2.524 1.00 0.00 C ATOM 176 CD ARG A 14 -8.298 -9.674 1.979 1.00 0.00 C ATOM 177 NE ARG A 14 -8.560 -10.424 0.720 1.00 0.00 N ATOM 178 CZ ARG A 14 -9.312 -9.901 -0.213 1.00 0.00 C ATOM 179 NH1 ARG A 14 -9.854 -8.724 -0.042 1.00 0.00 N ATOM 180 NH2 ARG A 14 -9.527 -10.561 -1.318 1.00 0.00 N ATOM 0 H ARG A 14 -5.722 -9.256 -0.743 1.00 0.00 H new ATOM 0 HA ARG A 14 -6.400 -7.963 1.701 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -6.162 -10.542 0.549 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -4.970 -10.575 1.833 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -7.124 -11.318 2.749 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -6.723 -9.767 3.458 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -9.114 -9.799 2.690 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -8.202 -8.605 1.789 1.00 0.00 H new ATOM 0 HE ARG A 14 -8.152 -11.349 0.585 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -9.691 -8.208 0.823 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -10.440 -8.321 -0.773 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -9.109 -11.482 -1.452 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -10.113 -10.156 -2.048 1.00 0.00 H new ATOM 194 N GLU A 15 -3.189 -8.590 1.453 1.00 0.00 N ATOM 195 CA GLU A 15 -1.889 -8.226 2.084 1.00 0.00 C ATOM 196 C GLU A 15 -1.787 -6.706 2.259 1.00 0.00 C ATOM 197 O GLU A 15 -1.446 -6.219 3.318 1.00 0.00 O ATOM 198 CB GLU A 15 -0.827 -8.736 1.110 1.00 0.00 C ATOM 199 CG GLU A 15 0.552 -8.239 1.546 1.00 0.00 C ATOM 200 CD GLU A 15 1.531 -8.371 0.379 1.00 0.00 C ATOM 201 OE1 GLU A 15 1.078 -8.655 -0.718 1.00 0.00 O ATOM 202 OE2 GLU A 15 2.716 -8.187 0.601 1.00 0.00 O ATOM 0 H GLU A 15 -3.118 -9.168 0.616 1.00 0.00 H new ATOM 0 HA GLU A 15 -1.772 -8.660 3.077 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.839 -9.826 1.081 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -1.048 -8.388 0.101 1.00 0.00 H new ATOM 0 HG2 GLU A 15 0.491 -7.200 1.868 1.00 0.00 H new ATOM 0 HG3 GLU A 15 0.906 -8.817 2.399 1.00 0.00 H new ATOM 209 N CYS A 16 -2.081 -5.951 1.234 1.00 0.00 N ATOM 210 CA CYS A 16 -2.001 -4.467 1.361 1.00 0.00 C ATOM 211 C CYS A 16 -3.332 -3.915 1.883 1.00 0.00 C ATOM 212 O CYS A 16 -3.453 -2.746 2.195 1.00 0.00 O ATOM 213 CB CYS A 16 -1.716 -3.956 -0.053 1.00 0.00 C ATOM 214 SG CYS A 16 -0.042 -4.445 -0.545 1.00 0.00 S ATOM 0 H CYS A 16 -2.372 -6.296 0.319 1.00 0.00 H new ATOM 0 HA CYS A 16 -1.229 -4.151 2.063 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.446 -4.363 -0.753 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.814 -2.871 -0.086 1.00 0.00 H new ATOM 219 N TYR A 17 -4.329 -4.752 1.989 1.00 0.00 N ATOM 220 CA TYR A 17 -5.652 -4.285 2.497 1.00 0.00 C ATOM 221 C TYR A 17 -5.636 -4.218 4.027 1.00 0.00 C ATOM 222 O TYR A 17 -5.995 -3.221 4.618 1.00 0.00 O ATOM 223 CB TYR A 17 -6.647 -5.344 2.021 1.00 0.00 C ATOM 224 CG TYR A 17 -8.041 -4.988 2.484 1.00 0.00 C ATOM 225 CD1 TYR A 17 -8.858 -4.172 1.692 1.00 0.00 C ATOM 226 CD2 TYR A 17 -8.520 -5.484 3.701 1.00 0.00 C ATOM 227 CE1 TYR A 17 -10.153 -3.853 2.118 1.00 0.00 C ATOM 228 CE2 TYR A 17 -9.814 -5.164 4.129 1.00 0.00 C ATOM 229 CZ TYR A 17 -10.631 -4.349 3.337 1.00 0.00 C ATOM 230 OH TYR A 17 -11.909 -4.036 3.756 1.00 0.00 O ATOM 0 H TYR A 17 -4.284 -5.741 1.745 1.00 0.00 H new ATOM 0 HA TYR A 17 -5.907 -3.288 2.137 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -6.623 -5.415 0.934 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -6.364 -6.322 2.410 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -8.489 -3.789 0.752 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -7.891 -6.115 4.311 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -10.783 -3.224 1.506 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -10.182 -5.546 5.070 1.00 0.00 H new ATOM 0 HH TYR A 17 -12.083 -4.461 4.622 1.00 0.00 H new ATOM 240 N ASP A 18 -5.226 -5.276 4.671 1.00 0.00 N ATOM 241 CA ASP A 18 -5.191 -5.281 6.161 1.00 0.00 C ATOM 242 C ASP A 18 -4.334 -4.126 6.707 1.00 0.00 C ATOM 243 O ASP A 18 -4.722 -3.477 7.657 1.00 0.00 O ATOM 244 CB ASP A 18 -4.579 -6.630 6.543 1.00 0.00 C ATOM 245 CG ASP A 18 -4.748 -6.855 8.046 1.00 0.00 C ATOM 246 OD1 ASP A 18 -4.211 -6.066 8.807 1.00 0.00 O ATOM 247 OD2 ASP A 18 -5.413 -7.811 8.412 1.00 0.00 O ATOM 0 H ASP A 18 -4.913 -6.140 4.228 1.00 0.00 H new ATOM 0 HA ASP A 18 -6.187 -5.145 6.582 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -5.064 -7.433 5.987 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -3.522 -6.651 6.277 1.00 0.00 H new ATOM 252 N PRO A 19 -3.190 -3.912 6.104 1.00 0.00 N ATOM 253 CA PRO A 19 -2.284 -2.832 6.569 1.00 0.00 C ATOM 254 C PRO A 19 -2.809 -1.452 6.161 1.00 0.00 C ATOM 255 O PRO A 19 -3.094 -0.618 6.998 1.00 0.00 O ATOM 256 CB PRO A 19 -0.966 -3.139 5.865 1.00 0.00 C ATOM 257 CG PRO A 19 -1.345 -3.921 4.648 1.00 0.00 C ATOM 258 CD PRO A 19 -2.636 -4.637 4.953 1.00 0.00 C ATOM 0 HA PRO A 19 -2.191 -2.803 7.655 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -0.440 -2.223 5.596 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -0.299 -3.712 6.510 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -1.467 -3.260 3.790 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -0.562 -4.635 4.392 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -3.316 -4.611 4.102 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -2.462 -5.687 5.190 1.00 0.00 H new ATOM 266 N CYS A 20 -2.938 -1.199 4.885 1.00 0.00 N ATOM 267 CA CYS A 20 -3.440 0.132 4.444 1.00 0.00 C ATOM 268 C CYS A 20 -4.660 0.512 5.276 1.00 0.00 C ATOM 269 O CYS A 20 -4.912 1.671 5.544 1.00 0.00 O ATOM 270 CB CYS A 20 -3.821 -0.047 2.972 1.00 0.00 C ATOM 271 SG CYS A 20 -4.349 1.544 2.285 1.00 0.00 S ATOM 0 H CYS A 20 -2.718 -1.854 4.134 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.700 0.923 4.568 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.971 -0.433 2.410 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.623 -0.779 2.880 1.00 0.00 H new ATOM 276 N PHE A 21 -5.411 -0.464 5.696 1.00 0.00 N ATOM 277 CA PHE A 21 -6.616 -0.175 6.522 1.00 0.00 C ATOM 278 C PHE A 21 -6.207 0.051 7.981 1.00 0.00 C ATOM 279 O PHE A 21 -6.646 0.986 8.621 1.00 0.00 O ATOM 280 CB PHE A 21 -7.493 -1.420 6.389 1.00 0.00 C ATOM 281 CG PHE A 21 -8.948 -1.044 6.541 1.00 0.00 C ATOM 282 CD1 PHE A 21 -9.321 -0.004 7.399 1.00 0.00 C ATOM 283 CD2 PHE A 21 -9.925 -1.742 5.821 1.00 0.00 C ATOM 284 CE1 PHE A 21 -10.672 0.338 7.538 1.00 0.00 C ATOM 285 CE2 PHE A 21 -11.275 -1.401 5.960 1.00 0.00 C ATOM 286 CZ PHE A 21 -11.649 -0.361 6.818 1.00 0.00 C ATOM 0 H PHE A 21 -5.243 -1.452 5.503 1.00 0.00 H new ATOM 0 HA PHE A 21 -7.140 0.724 6.198 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -7.329 -1.889 5.419 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -7.217 -2.153 7.147 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -8.567 0.535 7.954 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -9.637 -2.544 5.158 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -10.960 1.141 8.200 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -12.028 -1.941 5.405 1.00 0.00 H new ATOM 0 HZ PHE A 21 -12.691 -0.097 6.925 1.00 0.00 H new ATOM 296 N LYS A 22 -5.360 -0.790 8.510 1.00 0.00 N ATOM 297 CA LYS A 22 -4.923 -0.609 9.923 1.00 0.00 C ATOM 298 C LYS A 22 -4.023 0.624 10.032 1.00 0.00 C ATOM 299 O LYS A 22 -4.003 1.305 11.037 1.00 0.00 O ATOM 300 CB LYS A 22 -4.145 -1.880 10.269 1.00 0.00 C ATOM 301 CG LYS A 22 -4.866 -2.632 11.390 1.00 0.00 C ATOM 302 CD LYS A 22 -5.085 -4.087 10.971 1.00 0.00 C ATOM 303 CE LYS A 22 -5.990 -4.783 11.990 1.00 0.00 C ATOM 304 NZ LYS A 22 -5.461 -6.172 12.086 1.00 0.00 N ATOM 0 H LYS A 22 -4.953 -1.591 8.027 1.00 0.00 H new ATOM 0 HA LYS A 22 -5.762 -0.456 10.602 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -4.057 -2.516 9.388 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -3.132 -1.625 10.581 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -4.277 -2.591 12.307 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -5.823 -2.156 11.604 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -5.538 -4.127 9.980 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -4.128 -4.605 10.905 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -5.957 -4.280 12.956 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -7.030 -4.778 11.663 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -6.030 -6.714 12.767 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -5.511 -6.628 11.153 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -4.472 -6.145 12.405 1.00 0.00 H new ATOM 318 N ALA A 23 -3.280 0.918 9.000 1.00 0.00 N ATOM 319 CA ALA A 23 -2.384 2.108 9.041 1.00 0.00 C ATOM 320 C ALA A 23 -3.204 3.395 8.904 1.00 0.00 C ATOM 321 O ALA A 23 -3.314 4.173 9.831 1.00 0.00 O ATOM 322 CB ALA A 23 -1.447 1.944 7.843 1.00 0.00 C ATOM 0 H ALA A 23 -3.255 0.385 8.130 1.00 0.00 H new ATOM 0 HA ALA A 23 -1.837 2.177 9.981 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -0.754 2.785 7.805 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -0.885 1.015 7.945 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -2.033 1.915 6.924 1.00 0.00 H new ATOM 328 N PHE A 24 -3.775 3.628 7.753 1.00 0.00 N ATOM 329 CA PHE A 24 -4.580 4.870 7.556 1.00 0.00 C ATOM 330 C PHE A 24 -6.051 4.627 7.918 1.00 0.00 C ATOM 331 O PHE A 24 -6.503 4.997 8.984 1.00 0.00 O ATOM 332 CB PHE A 24 -4.427 5.203 6.070 1.00 0.00 C ATOM 333 CG PHE A 24 -2.958 5.320 5.733 1.00 0.00 C ATOM 334 CD1 PHE A 24 -2.109 6.070 6.557 1.00 0.00 C ATOM 335 CD2 PHE A 24 -2.445 4.680 4.598 1.00 0.00 C ATOM 336 CE1 PHE A 24 -0.748 6.178 6.247 1.00 0.00 C ATOM 337 CE2 PHE A 24 -1.083 4.789 4.288 1.00 0.00 C ATOM 338 CZ PHE A 24 -0.235 5.539 5.112 1.00 0.00 C ATOM 0 H PHE A 24 -3.720 3.013 6.941 1.00 0.00 H new ATOM 0 HA PHE A 24 -4.242 5.687 8.194 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -4.891 4.426 5.462 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -4.940 6.137 5.840 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -2.504 6.565 7.432 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -3.099 4.102 3.962 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -0.094 6.755 6.884 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -0.687 4.294 3.413 1.00 0.00 H new ATOM 0 HZ PHE A 24 0.815 5.624 4.872 1.00 0.00 H new ATOM 348 N GLY A 25 -6.802 4.011 7.043 1.00 0.00 N ATOM 349 CA GLY A 25 -8.237 3.751 7.344 1.00 0.00 C ATOM 350 C GLY A 25 -8.977 3.396 6.052 1.00 0.00 C ATOM 351 O GLY A 25 -9.902 2.609 6.054 1.00 0.00 O ATOM 0 H GLY A 25 -6.482 3.678 6.134 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -8.326 2.936 8.062 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -8.688 4.631 7.803 1.00 0.00 H new ATOM 355 N ARG A 26 -8.578 3.966 4.946 1.00 0.00 N ATOM 356 CA ARG A 26 -9.265 3.651 3.659 1.00 0.00 C ATOM 357 C ARG A 26 -8.391 2.719 2.813 1.00 0.00 C ATOM 358 O ARG A 26 -7.576 3.160 2.029 1.00 0.00 O ATOM 359 CB ARG A 26 -9.445 4.999 2.955 1.00 0.00 C ATOM 360 CG ARG A 26 -10.010 6.029 3.938 1.00 0.00 C ATOM 361 CD ARG A 26 -9.132 7.283 3.924 1.00 0.00 C ATOM 362 NE ARG A 26 -9.778 8.214 4.892 1.00 0.00 N ATOM 363 CZ ARG A 26 -10.819 8.918 4.535 1.00 0.00 C ATOM 364 NH1 ARG A 26 -11.310 8.803 3.329 1.00 0.00 N ATOM 365 NH2 ARG A 26 -11.375 9.733 5.388 1.00 0.00 N ATOM 0 H ARG A 26 -7.810 4.633 4.878 1.00 0.00 H new ATOM 0 HA ARG A 26 -10.219 3.147 3.815 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -8.489 5.345 2.562 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -10.118 4.888 2.104 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -11.033 6.286 3.664 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -10.045 5.608 4.943 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -8.109 7.052 4.220 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -9.084 7.721 2.927 1.00 0.00 H new ATOM 0 HE ARG A 26 -9.406 8.302 5.838 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -10.880 8.162 2.662 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -12.123 9.355 3.055 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -10.997 9.820 6.331 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -12.188 10.284 5.112 1.00 0.00 H new ATOM 379 N ALA A 27 -8.551 1.432 2.967 1.00 0.00 N ATOM 380 CA ALA A 27 -7.724 0.479 2.171 1.00 0.00 C ATOM 381 C ALA A 27 -7.911 0.742 0.674 1.00 0.00 C ATOM 382 O ALA A 27 -8.730 0.126 0.022 1.00 0.00 O ATOM 383 CB ALA A 27 -8.246 -0.909 2.542 1.00 0.00 C ATOM 0 H ALA A 27 -9.217 1.000 3.608 1.00 0.00 H new ATOM 0 HA ALA A 27 -6.659 0.581 2.382 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -7.685 -1.667 1.995 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -8.123 -1.070 3.613 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -9.302 -0.982 2.283 1.00 0.00 H new ATOM 389 N HIS A 28 -7.156 1.653 0.126 1.00 0.00 N ATOM 390 CA HIS A 28 -7.287 1.959 -1.327 1.00 0.00 C ATOM 391 C HIS A 28 -6.000 2.607 -1.841 1.00 0.00 C ATOM 392 O HIS A 28 -5.712 3.752 -1.551 1.00 0.00 O ATOM 393 CB HIS A 28 -8.458 2.937 -1.419 1.00 0.00 C ATOM 394 CG HIS A 28 -9.092 2.828 -2.777 1.00 0.00 C ATOM 395 ND1 HIS A 28 -9.460 3.779 -3.695 1.00 0.00 N flip ATOM 396 CD2 HIS A 28 -9.419 1.606 -3.343 1.00 0.00 C flip ATOM 397 CE1 HIS A 28 -10.006 3.161 -4.816 1.00 0.00 C flip ATOM 398 NE2 HIS A 28 -9.956 1.852 -4.552 1.00 0.00 N flip ATOM 0 H HIS A 28 -6.452 2.200 0.622 1.00 0.00 H new ATOM 0 HA HIS A 28 -7.457 1.066 -1.929 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -9.192 2.717 -0.644 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -8.110 3.956 -1.248 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -9.270 0.634 -2.896 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -10.388 3.637 -5.707 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -10.285 1.127 -5.190 1.00 0.00 H new ATOM 406 N GLY A 29 -5.217 1.886 -2.595 1.00 0.00 N ATOM 407 CA GLY A 29 -3.948 2.471 -3.107 1.00 0.00 C ATOM 408 C GLY A 29 -3.526 1.779 -4.399 1.00 0.00 C ATOM 409 O GLY A 29 -4.343 1.332 -5.181 1.00 0.00 O ATOM 0 H GLY A 29 -5.400 0.923 -2.877 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -4.078 3.539 -3.285 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -3.163 2.366 -2.358 1.00 0.00 H new ATOM 413 N LYS A 30 -2.246 1.691 -4.623 1.00 0.00 N ATOM 414 CA LYS A 30 -1.740 1.030 -5.862 1.00 0.00 C ATOM 415 C LYS A 30 -0.443 0.270 -5.564 1.00 0.00 C ATOM 416 O LYS A 30 -0.106 0.024 -4.423 1.00 0.00 O ATOM 417 CB LYS A 30 -1.473 2.177 -6.837 1.00 0.00 C ATOM 418 CG LYS A 30 -2.572 2.213 -7.902 1.00 0.00 C ATOM 419 CD LYS A 30 -1.956 2.528 -9.267 1.00 0.00 C ATOM 420 CE LYS A 30 -2.102 1.312 -10.185 1.00 0.00 C ATOM 421 NZ LYS A 30 -3.400 1.514 -10.888 1.00 0.00 N ATOM 0 H LYS A 30 -1.523 2.050 -3.999 1.00 0.00 H new ATOM 0 HA LYS A 30 -2.449 0.306 -6.264 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -1.443 3.125 -6.299 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -0.499 2.047 -7.309 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -3.089 1.254 -7.938 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -3.316 2.967 -7.645 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -2.450 3.393 -9.710 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -0.903 2.786 -9.152 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -1.275 1.250 -10.893 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -2.103 0.384 -9.614 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -3.571 0.719 -11.537 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -4.169 1.562 -10.190 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -3.367 2.402 -11.429 1.00 0.00 H new ATOM 435 N CYS A 31 0.290 -0.099 -6.580 1.00 0.00 N ATOM 436 CA CYS A 31 1.567 -0.837 -6.349 1.00 0.00 C ATOM 437 C CYS A 31 2.725 -0.113 -7.045 1.00 0.00 C ATOM 438 O CYS A 31 2.846 -0.135 -8.254 1.00 0.00 O ATOM 439 CB CYS A 31 1.348 -2.230 -6.957 1.00 0.00 C ATOM 440 SG CYS A 31 2.949 -3.028 -7.272 1.00 0.00 S ATOM 0 H CYS A 31 0.061 0.078 -7.558 1.00 0.00 H new ATOM 0 HA CYS A 31 1.822 -0.900 -5.291 1.00 0.00 H new ATOM 0 HB2 CYS A 31 0.754 -2.843 -6.279 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.785 -2.146 -7.887 1.00 0.00 H new ATOM 445 N MET A 32 3.582 0.515 -6.290 1.00 0.00 N ATOM 446 CA MET A 32 4.739 1.225 -6.904 1.00 0.00 C ATOM 447 C MET A 32 5.994 0.357 -6.791 1.00 0.00 C ATOM 448 O MET A 32 6.386 -0.044 -5.716 1.00 0.00 O ATOM 449 CB MET A 32 4.898 2.508 -6.089 1.00 0.00 C ATOM 450 CG MET A 32 6.120 3.284 -6.587 1.00 0.00 C ATOM 451 SD MET A 32 5.707 5.041 -6.723 1.00 0.00 S ATOM 452 CE MET A 32 7.096 5.521 -7.780 1.00 0.00 C ATOM 0 H MET A 32 3.531 0.568 -5.273 1.00 0.00 H new ATOM 0 HA MET A 32 4.586 1.437 -7.962 1.00 0.00 H new ATOM 0 HB2 MET A 32 4.002 3.122 -6.181 1.00 0.00 H new ATOM 0 HB3 MET A 32 5.013 2.268 -5.032 1.00 0.00 H new ATOM 0 HG2 MET A 32 6.955 3.148 -5.900 1.00 0.00 H new ATOM 0 HG3 MET A 32 6.439 2.899 -7.556 1.00 0.00 H new ATOM 0 HE1 MET A 32 7.039 6.588 -7.994 1.00 0.00 H new ATOM 0 HE2 MET A 32 8.034 5.303 -7.269 1.00 0.00 H new ATOM 0 HE3 MET A 32 7.053 4.961 -8.714 1.00 0.00 H new ATOM 462 N ASN A 33 6.625 0.057 -7.889 1.00 0.00 N ATOM 463 CA ASN A 33 7.851 -0.790 -7.832 1.00 0.00 C ATOM 464 C ASN A 33 7.631 -1.985 -6.897 1.00 0.00 C ATOM 465 O ASN A 33 8.419 -2.241 -6.010 1.00 0.00 O ATOM 466 CB ASN A 33 8.945 0.128 -7.283 1.00 0.00 C ATOM 467 CG ASN A 33 10.274 -0.203 -7.963 1.00 0.00 C ATOM 468 OD1 ASN A 33 10.449 -1.288 -8.483 1.00 0.00 O ATOM 469 ND2 ASN A 33 11.226 0.690 -7.984 1.00 0.00 N ATOM 0 H ASN A 33 6.348 0.360 -8.823 1.00 0.00 H new ATOM 0 HA ASN A 33 8.114 -1.198 -8.808 1.00 0.00 H new ATOM 0 HB2 ASN A 33 8.683 1.171 -7.461 1.00 0.00 H new ATOM 0 HB3 ASN A 33 9.034 0.001 -6.204 1.00 0.00 H new ATOM 0 HD21 ASN A 33 12.115 0.477 -8.436 1.00 0.00 H new ATOM 0 HD22 ASN A 33 11.081 1.601 -7.548 1.00 0.00 H new ATOM 476 N ASN A 34 6.570 -2.721 -7.098 1.00 0.00 N ATOM 477 CA ASN A 34 6.296 -3.909 -6.232 1.00 0.00 C ATOM 478 C ASN A 34 5.928 -3.477 -4.809 1.00 0.00 C ATOM 479 O ASN A 34 5.753 -4.298 -3.934 1.00 0.00 O ATOM 480 CB ASN A 34 7.595 -4.721 -6.229 1.00 0.00 C ATOM 481 CG ASN A 34 8.177 -4.760 -7.644 1.00 0.00 C ATOM 482 OD1 ASN A 34 7.377 -4.623 -8.665 1.00 0.00 O flip ATOM 483 ND2 ASN A 34 9.369 -4.917 -7.821 1.00 0.00 N flip ATOM 0 H ASN A 34 5.878 -2.551 -7.827 1.00 0.00 H new ATOM 0 HA ASN A 34 5.454 -4.491 -6.607 1.00 0.00 H new ATOM 0 HB2 ASN A 34 8.313 -4.275 -5.541 1.00 0.00 H new ATOM 0 HB3 ASN A 34 7.402 -5.734 -5.876 1.00 0.00 H new ATOM 0 HD21 ASN A 34 9.994 -5.024 -7.022 1.00 0.00 H new ATOM 0 HD22 ASN A 34 9.745 -4.942 -8.769 1.00 0.00 H new ATOM 490 N LYS A 35 5.801 -2.200 -4.570 1.00 0.00 N ATOM 491 CA LYS A 35 5.434 -1.732 -3.198 1.00 0.00 C ATOM 492 C LYS A 35 3.999 -1.198 -3.197 1.00 0.00 C ATOM 493 O LYS A 35 3.514 -0.711 -4.192 1.00 0.00 O ATOM 494 CB LYS A 35 6.429 -0.616 -2.878 1.00 0.00 C ATOM 495 CG LYS A 35 7.839 -1.206 -2.794 1.00 0.00 C ATOM 496 CD LYS A 35 8.874 -0.098 -2.992 1.00 0.00 C ATOM 497 CE LYS A 35 9.296 0.449 -1.627 1.00 0.00 C ATOM 498 NZ LYS A 35 10.213 1.582 -1.933 1.00 0.00 N ATOM 0 H LYS A 35 5.934 -1.461 -5.261 1.00 0.00 H new ATOM 0 HA LYS A 35 5.477 -2.532 -2.459 1.00 0.00 H new ATOM 0 HB2 LYS A 35 6.390 0.154 -3.648 1.00 0.00 H new ATOM 0 HB3 LYS A 35 6.166 -0.137 -1.935 1.00 0.00 H new ATOM 0 HG2 LYS A 35 7.986 -1.685 -1.826 1.00 0.00 H new ATOM 0 HG3 LYS A 35 7.967 -1.977 -3.554 1.00 0.00 H new ATOM 0 HD2 LYS A 35 9.742 -0.486 -3.525 1.00 0.00 H new ATOM 0 HD3 LYS A 35 8.456 0.701 -3.603 1.00 0.00 H new ATOM 0 HE2 LYS A 35 8.433 0.784 -1.052 1.00 0.00 H new ATOM 0 HE3 LYS A 35 9.797 -0.315 -1.033 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 10.545 2.009 -1.045 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 11.029 1.232 -2.475 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 9.706 2.297 -2.493 1.00 0.00 H new ATOM 512 N CYS A 36 3.309 -1.294 -2.093 1.00 0.00 N ATOM 513 CA CYS A 36 1.900 -0.796 -2.057 1.00 0.00 C ATOM 514 C CYS A 36 1.840 0.649 -1.554 1.00 0.00 C ATOM 515 O CYS A 36 2.441 0.998 -0.558 1.00 0.00 O ATOM 516 CB CYS A 36 1.170 -1.724 -1.085 1.00 0.00 C ATOM 517 SG CYS A 36 0.465 -3.126 -1.990 1.00 0.00 S ATOM 0 H CYS A 36 3.655 -1.692 -1.220 1.00 0.00 H new ATOM 0 HA CYS A 36 1.450 -0.800 -3.050 1.00 0.00 H new ATOM 0 HB2 CYS A 36 1.861 -2.082 -0.321 1.00 0.00 H new ATOM 0 HB3 CYS A 36 0.380 -1.178 -0.570 1.00 0.00 H new ATOM 522 N ARG A 37 1.102 1.489 -2.231 1.00 0.00 N ATOM 523 CA ARG A 37 0.985 2.908 -1.787 1.00 0.00 C ATOM 524 C ARG A 37 -0.496 3.309 -1.738 1.00 0.00 C ATOM 525 O ARG A 37 -1.225 3.129 -2.693 1.00 0.00 O ATOM 526 CB ARG A 37 1.764 3.719 -2.836 1.00 0.00 C ATOM 527 CG ARG A 37 0.832 4.199 -3.955 1.00 0.00 C ATOM 528 CD ARG A 37 1.633 5.028 -4.960 1.00 0.00 C ATOM 529 NE ARG A 37 0.620 5.840 -5.689 1.00 0.00 N ATOM 530 CZ ARG A 37 0.998 6.853 -6.422 1.00 0.00 C ATOM 531 NH1 ARG A 37 2.263 7.163 -6.514 1.00 0.00 N ATOM 532 NH2 ARG A 37 0.109 7.557 -7.066 1.00 0.00 N ATOM 0 H ARG A 37 0.575 1.253 -3.072 1.00 0.00 H new ATOM 0 HA ARG A 37 1.385 3.080 -0.788 1.00 0.00 H new ATOM 0 HB2 ARG A 37 2.239 4.576 -2.360 1.00 0.00 H new ATOM 0 HB3 ARG A 37 2.561 3.106 -3.258 1.00 0.00 H new ATOM 0 HG2 ARG A 37 0.374 3.345 -4.454 1.00 0.00 H new ATOM 0 HG3 ARG A 37 0.021 4.796 -3.538 1.00 0.00 H new ATOM 0 HD2 ARG A 37 2.360 5.665 -4.455 1.00 0.00 H new ATOM 0 HD3 ARG A 37 2.191 4.388 -5.643 1.00 0.00 H new ATOM 0 HE ARG A 37 -0.370 5.605 -5.616 1.00 0.00 H new ATOM 0 HH11 ARG A 37 2.961 6.613 -6.012 1.00 0.00 H new ATOM 0 HH12 ARG A 37 2.554 7.955 -7.088 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -0.880 7.316 -6.997 1.00 0.00 H new ATOM 0 HH22 ARG A 37 0.402 8.348 -7.639 1.00 0.00 H new ATOM 546 N CYS A 38 -0.949 3.839 -0.635 1.00 0.00 N ATOM 547 CA CYS A 38 -2.386 4.231 -0.537 1.00 0.00 C ATOM 548 C CYS A 38 -2.542 5.753 -0.624 1.00 0.00 C ATOM 549 O CYS A 38 -1.619 6.499 -0.364 1.00 0.00 O ATOM 550 CB CYS A 38 -2.841 3.730 0.836 1.00 0.00 C ATOM 551 SG CYS A 38 -3.023 1.929 0.807 1.00 0.00 S ATOM 0 H CYS A 38 -0.390 4.017 0.200 1.00 0.00 H new ATOM 0 HA CYS A 38 -2.977 3.808 -1.349 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -2.115 4.018 1.597 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -3.789 4.195 1.107 1.00 0.00 H new ATOM 556 N TYR A 39 -3.710 6.218 -0.984 1.00 0.00 N ATOM 557 CA TYR A 39 -3.933 7.692 -1.082 1.00 0.00 C ATOM 558 C TYR A 39 -5.326 8.056 -0.554 1.00 0.00 C ATOM 559 O TYR A 39 -6.208 7.224 -0.478 1.00 0.00 O ATOM 560 CB TYR A 39 -3.825 8.017 -2.572 1.00 0.00 C ATOM 561 CG TYR A 39 -5.023 7.452 -3.299 1.00 0.00 C ATOM 562 CD1 TYR A 39 -5.151 6.069 -3.466 1.00 0.00 C ATOM 563 CD2 TYR A 39 -6.007 8.312 -3.806 1.00 0.00 C ATOM 564 CE1 TYR A 39 -6.260 5.544 -4.140 1.00 0.00 C ATOM 565 CE2 TYR A 39 -7.116 7.787 -4.480 1.00 0.00 C ATOM 566 CZ TYR A 39 -7.243 6.403 -4.647 1.00 0.00 C ATOM 567 OH TYR A 39 -8.336 5.885 -5.311 1.00 0.00 O ATOM 0 H TYR A 39 -4.519 5.641 -1.214 1.00 0.00 H new ATOM 0 HA TYR A 39 -3.211 8.255 -0.490 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -3.774 9.096 -2.717 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -2.906 7.597 -2.981 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -4.394 5.406 -3.075 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -5.910 9.380 -3.677 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -6.358 4.476 -4.269 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -7.874 8.450 -4.871 1.00 0.00 H new ATOM 0 HH TYR A 39 -8.878 5.358 -4.688 1.00 0.00 H new ATOM 577 N THR A 40 -5.530 9.296 -0.195 1.00 0.00 N ATOM 578 CA THR A 40 -6.866 9.716 0.321 1.00 0.00 C ATOM 579 C THR A 40 -7.299 11.029 -0.338 1.00 0.00 C ATOM 580 O THR A 40 -7.514 11.024 -1.538 1.00 0.00 O ATOM 581 CB THR A 40 -6.672 9.914 1.825 1.00 0.00 C ATOM 582 OG1 THR A 40 -5.949 11.116 2.055 1.00 0.00 O ATOM 583 CG2 THR A 40 -5.894 8.731 2.398 1.00 0.00 C ATOM 584 OXT THR A 40 -7.409 12.016 0.371 1.00 0.00 O ATOM 0 H THR A 40 -4.829 10.036 -0.237 1.00 0.00 H new ATOM 0 HA THR A 40 -7.639 8.979 0.104 1.00 0.00 H new ATOM 0 HB THR A 40 -7.645 9.978 2.312 1.00 0.00 H new ATOM 0 HG1 THR A 40 -6.521 11.886 1.853 1.00 0.00 H new ATOM 0 HG21 THR A 40 -5.755 8.872 3.470 1.00 0.00 H new ATOM 0 HG22 THR A 40 -6.450 7.810 2.222 1.00 0.00 H new ATOM 0 HG23 THR A 40 -4.921 8.666 1.912 1.00 0.00 H new