USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=4 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 Single : A 13 SER OG : rot 180:sc= 0 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 28 HIS : no HD1:sc= -0.349 X(o=-0.35,f=-0.81) 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= 0.162 X(o=0.16,f=0) USER MOD Single : A 34 ASN : amide:sc= -1.1! C(o=-1.1!,f=-0.92!) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 72 N LEU A 6 -0.439 3.656 -3.042 1.00 0.00 N ATOM 73 CA LEU A 6 0.471 3.533 -4.216 1.00 0.00 C ATOM 74 C LEU A 6 -0.326 3.186 -5.475 1.00 0.00 C ATOM 75 O LEU A 6 -1.541 3.137 -5.461 1.00 0.00 O ATOM 76 CB LEU A 6 1.424 2.392 -3.857 1.00 0.00 C ATOM 77 CG LEU A 6 1.927 2.571 -2.424 1.00 0.00 C ATOM 78 CD1 LEU A 6 2.656 1.303 -1.977 1.00 0.00 C ATOM 79 CD2 LEU A 6 2.892 3.758 -2.370 1.00 0.00 C ATOM 0 HA LEU A 6 1.002 4.462 -4.424 1.00 0.00 H new ATOM 0 HB2 LEU A 6 0.913 1.434 -3.956 1.00 0.00 H new ATOM 0 HB3 LEU A 6 2.266 2.377 -4.549 1.00 0.00 H new ATOM 0 HG LEU A 6 1.081 2.756 -1.762 1.00 0.00 H new ATOM 0 HD11 LEU A 6 3.015 1.430 -0.956 1.00 0.00 H new ATOM 0 HD12 LEU A 6 1.971 0.456 -2.018 1.00 0.00 H new ATOM 0 HD13 LEU A 6 3.502 1.118 -2.638 1.00 0.00 H new ATOM 0 HD21 LEU A 6 3.252 3.888 -1.349 1.00 0.00 H new ATOM 0 HD22 LEU A 6 3.737 3.570 -3.032 1.00 0.00 H new ATOM 0 HD23 LEU A 6 2.375 4.662 -2.690 1.00 0.00 H new ATOM 91 N ASP A 7 0.351 2.942 -6.563 1.00 0.00 N ATOM 92 CA ASP A 7 -0.362 2.596 -7.825 1.00 0.00 C ATOM 93 C ASP A 7 -0.247 1.094 -8.098 1.00 0.00 C ATOM 94 O ASP A 7 -0.571 0.620 -9.169 1.00 0.00 O ATOM 95 CB ASP A 7 0.347 3.400 -8.916 1.00 0.00 C ATOM 96 CG ASP A 7 -0.627 3.673 -10.063 1.00 0.00 C ATOM 97 OD1 ASP A 7 -1.369 2.769 -10.411 1.00 0.00 O ATOM 98 OD2 ASP A 7 -0.617 4.781 -10.572 1.00 0.00 O ATOM 0 H ASP A 7 1.368 2.967 -6.633 1.00 0.00 H new ATOM 0 HA ASP A 7 -1.426 2.829 -7.778 1.00 0.00 H new ATOM 0 HB2 ASP A 7 0.717 4.340 -8.507 1.00 0.00 H new ATOM 0 HB3 ASP A 7 1.213 2.850 -9.283 1.00 0.00 H new ATOM 103 N LEU A 8 0.211 0.341 -7.134 1.00 0.00 N ATOM 104 CA LEU A 8 0.345 -1.131 -7.333 1.00 0.00 C ATOM 105 C LEU A 8 -0.853 -1.858 -6.723 1.00 0.00 C ATOM 106 O LEU A 8 -1.450 -1.403 -5.768 1.00 0.00 O ATOM 107 CB LEU A 8 1.632 -1.517 -6.605 1.00 0.00 C ATOM 108 CG LEU A 8 2.762 -0.587 -7.044 1.00 0.00 C ATOM 109 CD1 LEU A 8 4.007 -0.860 -6.198 1.00 0.00 C ATOM 110 CD2 LEU A 8 3.084 -0.841 -8.517 1.00 0.00 C ATOM 0 H LEU A 8 0.498 0.682 -6.217 1.00 0.00 H new ATOM 0 HA LEU A 8 0.378 -1.402 -8.388 1.00 0.00 H new ATOM 0 HB2 LEU A 8 1.488 -1.448 -5.527 1.00 0.00 H new ATOM 0 HB3 LEU A 8 1.892 -2.552 -6.826 1.00 0.00 H new ATOM 0 HG LEU A 8 2.452 0.449 -6.910 1.00 0.00 H new ATOM 0 HD11 LEU A 8 4.813 -0.196 -6.512 1.00 0.00 H new ATOM 0 HD12 LEU A 8 3.779 -0.682 -5.147 1.00 0.00 H new ATOM 0 HD13 LEU A 8 4.318 -1.896 -6.332 1.00 0.00 H new ATOM 0 HD21 LEU A 8 3.890 -0.179 -8.833 1.00 0.00 H new ATOM 0 HD22 LEU A 8 3.394 -1.878 -8.648 1.00 0.00 H new ATOM 0 HD23 LEU A 8 2.198 -0.648 -9.122 1.00 0.00 H new ATOM 122 N ALA A 9 -1.204 -2.985 -7.271 1.00 0.00 N ATOM 123 CA ALA A 9 -2.362 -3.754 -6.732 1.00 0.00 C ATOM 124 C ALA A 9 -1.975 -4.432 -5.414 1.00 0.00 C ATOM 125 O ALA A 9 -0.813 -4.672 -5.148 1.00 0.00 O ATOM 126 CB ALA A 9 -2.668 -4.795 -7.808 1.00 0.00 C ATOM 0 H ALA A 9 -0.738 -3.410 -8.073 1.00 0.00 H new ATOM 0 HA ALA A 9 -3.224 -3.122 -6.519 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -3.512 -5.408 -7.492 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -2.916 -4.291 -8.742 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -1.795 -5.430 -7.959 1.00 0.00 H new ATOM 132 N CYS A 10 -2.934 -4.741 -4.584 1.00 0.00 N ATOM 133 CA CYS A 10 -2.609 -5.401 -3.287 1.00 0.00 C ATOM 134 C CYS A 10 -2.864 -6.908 -3.377 1.00 0.00 C ATOM 135 O CYS A 10 -3.727 -7.361 -4.103 1.00 0.00 O ATOM 136 CB CYS A 10 -3.543 -4.756 -2.263 1.00 0.00 C ATOM 137 SG CYS A 10 -5.239 -5.318 -2.548 1.00 0.00 S ATOM 0 H CYS A 10 -3.926 -4.566 -4.747 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.561 -5.275 -3.015 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.228 -5.018 -1.253 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -3.491 -3.670 -2.342 1.00 0.00 H new ATOM 142 N GLY A 11 -2.117 -7.684 -2.645 1.00 0.00 N ATOM 143 CA GLY A 11 -2.305 -9.162 -2.682 1.00 0.00 C ATOM 144 C GLY A 11 -1.034 -9.836 -2.165 1.00 0.00 C ATOM 145 O GLY A 11 -1.081 -10.729 -1.342 1.00 0.00 O ATOM 0 H GLY A 11 -1.380 -7.358 -2.019 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -3.160 -9.449 -2.069 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -2.518 -9.490 -3.700 1.00 0.00 H new ATOM 149 N ALA A 12 0.103 -9.405 -2.637 1.00 0.00 N ATOM 150 CA ALA A 12 1.384 -10.004 -2.170 1.00 0.00 C ATOM 151 C ALA A 12 2.059 -9.053 -1.175 1.00 0.00 C ATOM 152 O ALA A 12 2.844 -8.205 -1.550 1.00 0.00 O ATOM 153 CB ALA A 12 2.229 -10.165 -3.435 1.00 0.00 C ATOM 0 H ALA A 12 0.200 -8.661 -3.328 1.00 0.00 H new ATOM 0 HA ALA A 12 1.246 -10.957 -1.659 1.00 0.00 H new ATOM 0 HB1 ALA A 12 3.193 -10.602 -3.175 1.00 0.00 H new ATOM 0 HB2 ALA A 12 1.712 -10.818 -4.137 1.00 0.00 H new ATOM 0 HB3 ALA A 12 2.385 -9.189 -3.895 1.00 0.00 H new ATOM 159 N SER A 13 1.738 -9.184 0.088 1.00 0.00 N ATOM 160 CA SER A 13 2.334 -8.289 1.129 1.00 0.00 C ATOM 161 C SER A 13 3.781 -7.923 0.785 1.00 0.00 C ATOM 162 O SER A 13 4.136 -6.763 0.711 1.00 0.00 O ATOM 163 CB SER A 13 2.285 -9.103 2.420 1.00 0.00 C ATOM 164 OG SER A 13 2.057 -8.229 3.517 1.00 0.00 O ATOM 0 H SER A 13 1.083 -9.879 0.446 1.00 0.00 H new ATOM 0 HA SER A 13 1.791 -7.347 1.208 1.00 0.00 H new ATOM 0 HB2 SER A 13 1.492 -9.849 2.363 1.00 0.00 H new ATOM 0 HB3 SER A 13 3.222 -9.643 2.559 1.00 0.00 H new ATOM 0 HG SER A 13 2.023 -8.748 4.347 1.00 0.00 H new ATOM 170 N ARG A 14 4.618 -8.899 0.574 1.00 0.00 N ATOM 171 CA ARG A 14 6.040 -8.600 0.237 1.00 0.00 C ATOM 172 C ARG A 14 6.108 -7.552 -0.875 1.00 0.00 C ATOM 173 O ARG A 14 6.892 -6.623 -0.824 1.00 0.00 O ATOM 174 CB ARG A 14 6.617 -9.929 -0.251 1.00 0.00 C ATOM 175 CG ARG A 14 7.715 -10.391 0.707 1.00 0.00 C ATOM 176 CD ARG A 14 7.101 -10.702 2.074 1.00 0.00 C ATOM 177 NE ARG A 14 7.885 -11.856 2.591 1.00 0.00 N ATOM 178 CZ ARG A 14 7.416 -12.585 3.568 1.00 0.00 C ATOM 179 NH1 ARG A 14 6.253 -12.308 4.096 1.00 0.00 N ATOM 180 NH2 ARG A 14 8.109 -13.593 4.018 1.00 0.00 N ATOM 0 H ARG A 14 4.381 -9.890 0.620 1.00 0.00 H new ATOM 0 HA ARG A 14 6.592 -8.201 1.088 1.00 0.00 H new ATOM 0 HB2 ARG A 14 5.829 -10.680 -0.308 1.00 0.00 H new ATOM 0 HB3 ARG A 14 7.022 -9.815 -1.257 1.00 0.00 H new ATOM 0 HG2 ARG A 14 8.211 -11.276 0.309 1.00 0.00 H new ATOM 0 HG3 ARG A 14 8.476 -9.617 0.806 1.00 0.00 H new ATOM 0 HD2 ARG A 14 7.172 -9.845 2.743 1.00 0.00 H new ATOM 0 HD3 ARG A 14 6.043 -10.951 1.985 1.00 0.00 H new ATOM 0 HE ARG A 14 8.792 -12.079 2.181 1.00 0.00 H new ATOM 0 HH11 ARG A 14 5.708 -11.520 3.745 1.00 0.00 H new ATOM 0 HH12 ARG A 14 5.890 -12.880 4.859 1.00 0.00 H new ATOM 0 HH21 ARG A 14 9.017 -13.812 3.607 1.00 0.00 H new ATOM 0 HH22 ARG A 14 7.744 -14.163 4.781 1.00 0.00 H new ATOM 194 N GLU A 15 5.294 -7.700 -1.884 1.00 0.00 N ATOM 195 CA GLU A 15 5.310 -6.724 -3.010 1.00 0.00 C ATOM 196 C GLU A 15 4.934 -5.319 -2.522 1.00 0.00 C ATOM 197 O GLU A 15 5.602 -4.354 -2.828 1.00 0.00 O ATOM 198 CB GLU A 15 4.266 -7.247 -3.996 1.00 0.00 C ATOM 199 CG GLU A 15 4.089 -6.238 -5.131 1.00 0.00 C ATOM 200 CD GLU A 15 4.267 -6.946 -6.475 1.00 0.00 C ATOM 201 OE1 GLU A 15 5.395 -7.274 -6.805 1.00 0.00 O ATOM 202 OE2 GLU A 15 3.272 -7.148 -7.153 1.00 0.00 O ATOM 0 H GLU A 15 4.617 -8.457 -1.977 1.00 0.00 H new ATOM 0 HA GLU A 15 6.299 -6.638 -3.461 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.579 -8.211 -4.397 1.00 0.00 H new ATOM 0 HB3 GLU A 15 3.316 -7.408 -3.486 1.00 0.00 H new ATOM 0 HG2 GLU A 15 3.100 -5.782 -5.076 1.00 0.00 H new ATOM 0 HG3 GLU A 15 4.817 -5.433 -5.033 1.00 0.00 H new ATOM 209 N CYS A 16 3.870 -5.194 -1.775 1.00 0.00 N ATOM 210 CA CYS A 16 3.460 -3.842 -1.284 1.00 0.00 C ATOM 211 C CYS A 16 4.266 -3.450 -0.042 1.00 0.00 C ATOM 212 O CYS A 16 4.265 -2.307 0.374 1.00 0.00 O ATOM 213 CB CYS A 16 1.976 -3.975 -0.937 1.00 0.00 C ATOM 214 SG CYS A 16 0.975 -3.558 -2.387 1.00 0.00 S ATOM 0 H CYS A 16 3.268 -5.964 -1.483 1.00 0.00 H new ATOM 0 HA CYS A 16 3.639 -3.068 -2.031 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.758 -4.992 -0.612 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.725 -3.314 -0.107 1.00 0.00 H new ATOM 219 N TYR A 17 4.957 -4.384 0.551 1.00 0.00 N ATOM 220 CA TYR A 17 5.762 -4.063 1.766 1.00 0.00 C ATOM 221 C TYR A 17 7.017 -3.268 1.386 1.00 0.00 C ATOM 222 O TYR A 17 7.377 -2.311 2.041 1.00 0.00 O ATOM 223 CB TYR A 17 6.146 -5.423 2.353 1.00 0.00 C ATOM 224 CG TYR A 17 7.026 -5.229 3.568 1.00 0.00 C ATOM 225 CD1 TYR A 17 8.416 -5.131 3.420 1.00 0.00 C ATOM 226 CD2 TYR A 17 6.452 -5.152 4.844 1.00 0.00 C ATOM 227 CE1 TYR A 17 9.230 -4.957 4.547 1.00 0.00 C ATOM 228 CE2 TYR A 17 7.267 -4.977 5.970 1.00 0.00 C ATOM 229 CZ TYR A 17 8.656 -4.880 5.822 1.00 0.00 C ATOM 230 OH TYR A 17 9.458 -4.710 6.933 1.00 0.00 O ATOM 0 H TYR A 17 5.000 -5.357 0.247 1.00 0.00 H new ATOM 0 HA TYR A 17 5.207 -3.450 2.476 1.00 0.00 H new ATOM 0 HB2 TYR A 17 5.248 -5.977 2.628 1.00 0.00 H new ATOM 0 HB3 TYR A 17 6.670 -6.017 1.604 1.00 0.00 H new ATOM 0 HD1 TYR A 17 8.860 -5.190 2.437 1.00 0.00 H new ATOM 0 HD2 TYR A 17 5.381 -5.228 4.959 1.00 0.00 H new ATOM 0 HE1 TYR A 17 10.301 -4.882 4.432 1.00 0.00 H new ATOM 0 HE2 TYR A 17 6.824 -4.917 6.953 1.00 0.00 H new ATOM 0 HH TYR A 17 8.899 -4.676 7.738 1.00 0.00 H new ATOM 240 N ASP A 18 7.691 -3.662 0.340 1.00 0.00 N ATOM 241 CA ASP A 18 8.928 -2.933 -0.071 1.00 0.00 C ATOM 242 C ASP A 18 8.630 -1.476 -0.469 1.00 0.00 C ATOM 243 O ASP A 18 9.341 -0.578 -0.063 1.00 0.00 O ATOM 244 CB ASP A 18 9.473 -3.709 -1.270 1.00 0.00 C ATOM 245 CG ASP A 18 10.910 -3.262 -1.548 1.00 0.00 C ATOM 246 OD1 ASP A 18 11.439 -2.509 -0.747 1.00 0.00 O ATOM 247 OD2 ASP A 18 11.456 -3.678 -2.556 1.00 0.00 O ATOM 0 H ASP A 18 7.440 -4.456 -0.248 1.00 0.00 H new ATOM 0 HA ASP A 18 9.641 -2.880 0.752 1.00 0.00 H new ATOM 0 HB2 ASP A 18 9.445 -4.780 -1.068 1.00 0.00 H new ATOM 0 HB3 ASP A 18 8.849 -3.533 -2.146 1.00 0.00 H new ATOM 252 N PRO A 19 7.607 -1.279 -1.264 1.00 0.00 N ATOM 253 CA PRO A 19 7.262 0.094 -1.720 1.00 0.00 C ATOM 254 C PRO A 19 6.723 0.952 -0.570 1.00 0.00 C ATOM 255 O PRO A 19 7.300 1.963 -0.223 1.00 0.00 O ATOM 256 CB PRO A 19 6.189 -0.139 -2.782 1.00 0.00 C ATOM 257 CG PRO A 19 5.589 -1.460 -2.435 1.00 0.00 C ATOM 258 CD PRO A 19 6.684 -2.282 -1.810 1.00 0.00 C ATOM 0 HA PRO A 19 8.127 0.637 -2.101 1.00 0.00 H new ATOM 0 HB2 PRO A 19 5.439 0.652 -2.767 1.00 0.00 H new ATOM 0 HB3 PRO A 19 6.620 -0.151 -3.783 1.00 0.00 H new ATOM 0 HG2 PRO A 19 4.755 -1.337 -1.744 1.00 0.00 H new ATOM 0 HG3 PRO A 19 5.196 -1.952 -3.325 1.00 0.00 H new ATOM 0 HD2 PRO A 19 6.297 -2.936 -1.029 1.00 0.00 H new ATOM 0 HD3 PRO A 19 7.175 -2.919 -2.545 1.00 0.00 H new ATOM 266 N CYS A 20 5.623 0.568 0.022 1.00 0.00 N ATOM 267 CA CYS A 20 5.060 1.382 1.139 1.00 0.00 C ATOM 268 C CYS A 20 6.119 1.593 2.217 1.00 0.00 C ATOM 269 O CYS A 20 6.214 2.647 2.816 1.00 0.00 O ATOM 270 CB CYS A 20 3.896 0.557 1.687 1.00 0.00 C ATOM 271 SG CYS A 20 2.952 1.557 2.866 1.00 0.00 S ATOM 0 H CYS A 20 5.092 -0.269 -0.218 1.00 0.00 H new ATOM 0 HA CYS A 20 4.737 2.369 0.809 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.251 0.231 0.871 1.00 0.00 H new ATOM 0 HB3 CYS A 20 4.271 -0.343 2.175 1.00 0.00 H new ATOM 276 N PHE A 21 6.915 0.595 2.463 1.00 0.00 N ATOM 277 CA PHE A 21 7.977 0.721 3.500 1.00 0.00 C ATOM 278 C PHE A 21 8.942 1.850 3.127 1.00 0.00 C ATOM 279 O PHE A 21 9.341 2.642 3.959 1.00 0.00 O ATOM 280 CB PHE A 21 8.689 -0.632 3.484 1.00 0.00 C ATOM 281 CG PHE A 21 9.967 -0.549 4.285 1.00 0.00 C ATOM 282 CD1 PHE A 21 11.073 0.129 3.763 1.00 0.00 C ATOM 283 CD2 PHE A 21 10.047 -1.154 5.545 1.00 0.00 C ATOM 284 CE1 PHE A 21 12.261 0.205 4.500 1.00 0.00 C ATOM 285 CE2 PHE A 21 11.235 -1.079 6.283 1.00 0.00 C ATOM 286 CZ PHE A 21 12.342 -0.399 5.760 1.00 0.00 C ATOM 0 H PHE A 21 6.878 -0.308 1.990 1.00 0.00 H new ATOM 0 HA PHE A 21 7.580 0.962 4.486 1.00 0.00 H new ATOM 0 HB2 PHE A 21 8.038 -1.401 3.900 1.00 0.00 H new ATOM 0 HB3 PHE A 21 8.911 -0.924 2.458 1.00 0.00 H new ATOM 0 HD1 PHE A 21 11.011 0.594 2.790 1.00 0.00 H new ATOM 0 HD2 PHE A 21 9.193 -1.678 5.948 1.00 0.00 H new ATOM 0 HE1 PHE A 21 13.115 0.729 4.096 1.00 0.00 H new ATOM 0 HE2 PHE A 21 11.297 -1.545 7.255 1.00 0.00 H new ATOM 0 HZ PHE A 21 13.258 -0.341 6.329 1.00 0.00 H new ATOM 296 N LYS A 22 9.317 1.929 1.879 1.00 0.00 N ATOM 297 CA LYS A 22 10.254 3.006 1.443 1.00 0.00 C ATOM 298 C LYS A 22 9.473 4.241 0.983 1.00 0.00 C ATOM 299 O LYS A 22 10.048 5.256 0.642 1.00 0.00 O ATOM 300 CB LYS A 22 11.029 2.401 0.271 1.00 0.00 C ATOM 301 CG LYS A 22 12.376 1.864 0.763 1.00 0.00 C ATOM 302 CD LYS A 22 12.893 0.808 -0.216 1.00 0.00 C ATOM 303 CE LYS A 22 14.415 0.700 -0.098 1.00 0.00 C ATOM 304 NZ LYS A 22 14.928 1.032 -1.456 1.00 0.00 N ATOM 0 H LYS A 22 9.015 1.293 1.141 1.00 0.00 H new ATOM 0 HA LYS A 22 10.911 3.330 2.250 1.00 0.00 H new ATOM 0 HB2 LYS A 22 10.450 1.597 -0.183 1.00 0.00 H new ATOM 0 HB3 LYS A 22 11.187 3.155 -0.500 1.00 0.00 H new ATOM 0 HG2 LYS A 22 13.095 2.679 0.849 1.00 0.00 H new ATOM 0 HG3 LYS A 22 12.266 1.431 1.757 1.00 0.00 H new ATOM 0 HD2 LYS A 22 12.432 -0.157 -0.003 1.00 0.00 H new ATOM 0 HD3 LYS A 22 12.615 1.076 -1.235 1.00 0.00 H new ATOM 0 HE2 LYS A 22 14.803 1.390 0.651 1.00 0.00 H new ATOM 0 HE3 LYS A 22 14.718 -0.302 0.205 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 15.967 0.980 -1.457 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 14.547 0.354 -2.146 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 14.630 1.994 -1.714 1.00 0.00 H new ATOM 318 N ALA A 23 8.170 4.161 0.953 1.00 0.00 N ATOM 319 CA ALA A 23 7.366 5.332 0.496 1.00 0.00 C ATOM 320 C ALA A 23 6.994 6.245 1.671 1.00 0.00 C ATOM 321 O ALA A 23 7.472 7.357 1.778 1.00 0.00 O ATOM 322 CB ALA A 23 6.107 4.732 -0.132 1.00 0.00 C ATOM 0 H ALA A 23 7.629 3.340 1.224 1.00 0.00 H new ATOM 0 HA ALA A 23 7.925 5.950 -0.207 1.00 0.00 H new ATOM 0 HB1 ALA A 23 5.463 5.534 -0.493 1.00 0.00 H new ATOM 0 HB2 ALA A 23 6.388 4.089 -0.966 1.00 0.00 H new ATOM 0 HB3 ALA A 23 5.572 4.145 0.615 1.00 0.00 H new ATOM 328 N PHE A 24 6.130 5.794 2.541 1.00 0.00 N ATOM 329 CA PHE A 24 5.711 6.653 3.691 1.00 0.00 C ATOM 330 C PHE A 24 6.651 6.478 4.889 1.00 0.00 C ATOM 331 O PHE A 24 7.130 7.441 5.454 1.00 0.00 O ATOM 332 CB PHE A 24 4.299 6.178 4.035 1.00 0.00 C ATOM 333 CG PHE A 24 3.392 6.417 2.851 1.00 0.00 C ATOM 334 CD1 PHE A 24 2.997 7.719 2.524 1.00 0.00 C ATOM 335 CD2 PHE A 24 2.953 5.338 2.076 1.00 0.00 C ATOM 336 CE1 PHE A 24 2.161 7.943 1.423 1.00 0.00 C ATOM 337 CE2 PHE A 24 2.119 5.561 0.973 1.00 0.00 C ATOM 338 CZ PHE A 24 1.723 6.863 0.647 1.00 0.00 C ATOM 0 H PHE A 24 5.697 4.871 2.507 1.00 0.00 H new ATOM 0 HA PHE A 24 5.743 7.713 3.439 1.00 0.00 H new ATOM 0 HB2 PHE A 24 4.311 5.119 4.291 1.00 0.00 H new ATOM 0 HB3 PHE A 24 3.925 6.713 4.908 1.00 0.00 H new ATOM 0 HD1 PHE A 24 3.337 8.552 3.121 1.00 0.00 H new ATOM 0 HD2 PHE A 24 3.257 4.333 2.328 1.00 0.00 H new ATOM 0 HE1 PHE A 24 1.854 8.948 1.173 1.00 0.00 H new ATOM 0 HE2 PHE A 24 1.782 4.728 0.374 1.00 0.00 H new ATOM 0 HZ PHE A 24 1.080 7.035 -0.203 1.00 0.00 H new ATOM 348 N GLY A 25 6.919 5.267 5.286 1.00 0.00 N ATOM 349 CA GLY A 25 7.823 5.054 6.446 1.00 0.00 C ATOM 350 C GLY A 25 7.830 3.574 6.823 1.00 0.00 C ATOM 351 O GLY A 25 8.714 2.832 6.442 1.00 0.00 O ATOM 0 H GLY A 25 6.552 4.417 4.858 1.00 0.00 H new ATOM 0 HA2 GLY A 25 8.833 5.382 6.198 1.00 0.00 H new ATOM 0 HA3 GLY A 25 7.492 5.654 7.293 1.00 0.00 H new ATOM 355 N ARG A 26 6.852 3.137 7.566 1.00 0.00 N ATOM 356 CA ARG A 26 6.804 1.701 7.961 1.00 0.00 C ATOM 357 C ARG A 26 5.867 0.935 7.026 1.00 0.00 C ATOM 358 O ARG A 26 4.807 1.409 6.672 1.00 0.00 O ATOM 359 CB ARG A 26 6.262 1.701 9.390 1.00 0.00 C ATOM 360 CG ARG A 26 7.378 2.106 10.355 1.00 0.00 C ATOM 361 CD ARG A 26 8.446 1.009 10.393 1.00 0.00 C ATOM 362 NE ARG A 26 8.063 0.144 11.544 1.00 0.00 N ATOM 363 CZ ARG A 26 8.817 -0.867 11.886 1.00 0.00 C ATOM 364 NH1 ARG A 26 9.916 -1.122 11.228 1.00 0.00 N ATOM 365 NH2 ARG A 26 8.471 -1.625 12.890 1.00 0.00 N ATOM 0 H ARG A 26 6.085 3.711 7.917 1.00 0.00 H new ATOM 0 HA ARG A 26 7.779 1.218 7.900 1.00 0.00 H new ATOM 0 HB2 ARG A 26 5.425 2.394 9.473 1.00 0.00 H new ATOM 0 HB3 ARG A 26 5.884 0.712 9.648 1.00 0.00 H new ATOM 0 HG2 ARG A 26 7.822 3.050 10.038 1.00 0.00 H new ATOM 0 HG3 ARG A 26 6.970 2.265 11.353 1.00 0.00 H new ATOM 0 HD2 ARG A 26 8.465 0.443 9.462 1.00 0.00 H new ATOM 0 HD3 ARG A 26 9.442 1.431 10.529 1.00 0.00 H new ATOM 0 HE ARG A 26 7.210 0.342 12.067 1.00 0.00 H new ATOM 0 HH11 ARG A 26 10.189 -0.531 10.443 1.00 0.00 H new ATOM 0 HH12 ARG A 26 10.501 -1.912 11.499 1.00 0.00 H new ATOM 0 HH21 ARG A 26 7.614 -1.428 13.406 1.00 0.00 H new ATOM 0 HH22 ARG A 26 9.058 -2.415 13.159 1.00 0.00 H new ATOM 379 N ALA A 27 6.251 -0.243 6.619 1.00 0.00 N ATOM 380 CA ALA A 27 5.381 -1.033 5.703 1.00 0.00 C ATOM 381 C ALA A 27 4.078 -1.421 6.409 1.00 0.00 C ATOM 382 O ALA A 27 3.813 -2.582 6.651 1.00 0.00 O ATOM 383 CB ALA A 27 6.201 -2.276 5.356 1.00 0.00 C ATOM 0 H ALA A 27 7.128 -0.692 6.881 1.00 0.00 H new ATOM 0 HA ALA A 27 5.098 -0.471 4.813 1.00 0.00 H new ATOM 0 HB1 ALA A 27 5.628 -2.913 4.682 1.00 0.00 H new ATOM 0 HB2 ALA A 27 7.129 -1.976 4.870 1.00 0.00 H new ATOM 0 HB3 ALA A 27 6.431 -2.827 6.268 1.00 0.00 H new ATOM 389 N HIS A 28 3.264 -0.456 6.741 1.00 0.00 N ATOM 390 CA HIS A 28 1.978 -0.763 7.430 1.00 0.00 C ATOM 391 C HIS A 28 0.836 0.023 6.782 1.00 0.00 C ATOM 392 O HIS A 28 0.887 1.232 6.676 1.00 0.00 O ATOM 393 CB HIS A 28 2.186 -0.309 8.876 1.00 0.00 C ATOM 394 CG HIS A 28 1.276 -1.090 9.783 1.00 0.00 C ATOM 395 ND1 HIS A 28 0.935 -2.411 9.532 1.00 0.00 N ATOM 396 CD2 HIS A 28 0.626 -0.751 10.944 1.00 0.00 C ATOM 397 CE1 HIS A 28 0.115 -2.813 10.520 1.00 0.00 C ATOM 398 NE2 HIS A 28 -0.106 -1.840 11.407 1.00 0.00 N ATOM 0 H HIS A 28 3.435 0.534 6.564 1.00 0.00 H new ATOM 0 HA HIS A 28 1.716 -1.819 7.368 1.00 0.00 H new ATOM 0 HB2 HIS A 28 3.225 -0.459 9.169 1.00 0.00 H new ATOM 0 HB3 HIS A 28 1.980 0.757 8.967 1.00 0.00 H new ATOM 0 HD2 HIS A 28 0.675 0.215 11.425 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -0.312 -3.803 10.587 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -0.687 -1.885 12.244 1.00 0.00 H new ATOM 406 N GLY A 29 -0.194 -0.649 6.346 1.00 0.00 N ATOM 407 CA GLY A 29 -1.329 0.075 5.708 1.00 0.00 C ATOM 408 C GLY A 29 -2.442 -0.912 5.351 1.00 0.00 C ATOM 409 O GLY A 29 -2.756 -1.810 6.106 1.00 0.00 O ATOM 0 H GLY A 29 -0.299 -1.662 6.403 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -1.712 0.838 6.386 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -0.985 0.589 4.810 1.00 0.00 H new ATOM 413 N LYS A 30 -3.045 -0.745 4.206 1.00 0.00 N ATOM 414 CA LYS A 30 -4.145 -1.665 3.797 1.00 0.00 C ATOM 415 C LYS A 30 -4.253 -1.719 2.270 1.00 0.00 C ATOM 416 O LYS A 30 -3.310 -1.431 1.560 1.00 0.00 O ATOM 417 CB LYS A 30 -5.407 -1.045 4.395 1.00 0.00 C ATOM 418 CG LYS A 30 -5.919 -1.924 5.536 1.00 0.00 C ATOM 419 CD LYS A 30 -6.802 -3.033 4.964 1.00 0.00 C ATOM 420 CE LYS A 30 -6.617 -4.310 5.785 1.00 0.00 C ATOM 421 NZ LYS A 30 -7.984 -4.658 6.259 1.00 0.00 N ATOM 0 H LYS A 30 -2.823 -0.010 3.535 1.00 0.00 H new ATOM 0 HA LYS A 30 -3.981 -2.687 4.140 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -5.192 -0.042 4.764 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -6.174 -0.945 3.627 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -5.080 -2.356 6.081 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -6.486 -1.323 6.247 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -7.847 -2.725 4.982 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -6.542 -3.218 3.922 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -6.192 -5.111 5.180 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -5.938 -4.148 6.622 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -7.943 -5.525 6.831 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -8.360 -3.879 6.837 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -8.606 -4.813 5.440 1.00 0.00 H new ATOM 435 N CYS A 31 -5.401 -2.079 1.761 1.00 0.00 N ATOM 436 CA CYS A 31 -5.581 -2.144 0.282 1.00 0.00 C ATOM 437 C CYS A 31 -6.897 -1.463 -0.109 1.00 0.00 C ATOM 438 O CYS A 31 -7.885 -1.549 0.593 1.00 0.00 O ATOM 439 CB CYS A 31 -5.616 -3.641 -0.052 1.00 0.00 C ATOM 440 SG CYS A 31 -6.378 -3.896 -1.679 1.00 0.00 S ATOM 0 H CYS A 31 -6.224 -2.332 2.308 1.00 0.00 H new ATOM 0 HA CYS A 31 -4.785 -1.634 -0.261 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.604 -4.047 -0.047 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -6.179 -4.179 0.711 1.00 0.00 H new ATOM 445 N MET A 32 -6.916 -0.786 -1.223 1.00 0.00 N ATOM 446 CA MET A 32 -8.168 -0.100 -1.656 1.00 0.00 C ATOM 447 C MET A 32 -8.403 -0.324 -3.152 1.00 0.00 C ATOM 448 O MET A 32 -7.500 -0.204 -3.956 1.00 0.00 O ATOM 449 CB MET A 32 -7.928 1.383 -1.371 1.00 0.00 C ATOM 450 CG MET A 32 -9.187 1.997 -0.758 1.00 0.00 C ATOM 451 SD MET A 32 -9.514 1.233 0.849 1.00 0.00 S ATOM 452 CE MET A 32 -11.265 1.675 0.951 1.00 0.00 C ATOM 0 H MET A 32 -6.121 -0.677 -1.852 1.00 0.00 H new ATOM 0 HA MET A 32 -9.047 -0.479 -1.134 1.00 0.00 H new ATOM 0 HB2 MET A 32 -7.085 1.501 -0.690 1.00 0.00 H new ATOM 0 HB3 MET A 32 -7.669 1.904 -2.293 1.00 0.00 H new ATOM 0 HG2 MET A 32 -9.059 3.073 -0.641 1.00 0.00 H new ATOM 0 HG3 MET A 32 -10.038 1.847 -1.423 1.00 0.00 H new ATOM 0 HE1 MET A 32 -11.682 1.296 1.884 1.00 0.00 H new ATOM 0 HE2 MET A 32 -11.369 2.760 0.921 1.00 0.00 H new ATOM 0 HE3 MET A 32 -11.801 1.236 0.109 1.00 0.00 H new ATOM 462 N ASN A 33 -9.610 -0.644 -3.533 1.00 0.00 N ATOM 463 CA ASN A 33 -9.902 -0.869 -4.979 1.00 0.00 C ATOM 464 C ASN A 33 -8.834 -1.773 -5.602 1.00 0.00 C ATOM 465 O ASN A 33 -8.283 -1.473 -6.642 1.00 0.00 O ATOM 466 CB ASN A 33 -9.859 0.525 -5.607 1.00 0.00 C ATOM 467 CG ASN A 33 -10.886 0.613 -6.737 1.00 0.00 C ATOM 468 OD1 ASN A 33 -11.831 1.373 -6.656 1.00 0.00 O ATOM 469 ND2 ASN A 33 -10.741 -0.137 -7.796 1.00 0.00 N ATOM 0 H ASN A 33 -10.407 -0.759 -2.906 1.00 0.00 H new ATOM 0 HA ASN A 33 -10.862 -1.361 -5.137 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -10.070 1.282 -4.851 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -8.861 0.730 -5.993 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -11.421 -0.085 -8.555 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -9.948 -0.775 -7.864 1.00 0.00 H new ATOM 476 N ASN A 34 -8.539 -2.877 -4.971 1.00 0.00 N ATOM 477 CA ASN A 34 -7.506 -3.809 -5.520 1.00 0.00 C ATOM 478 C ASN A 34 -6.114 -3.175 -5.441 1.00 0.00 C ATOM 479 O ASN A 34 -5.141 -3.740 -5.898 1.00 0.00 O ATOM 480 CB ASN A 34 -7.895 -4.041 -6.984 1.00 0.00 C ATOM 481 CG ASN A 34 -9.413 -4.186 -7.106 1.00 0.00 C ATOM 482 OD1 ASN A 34 -10.020 -3.616 -7.991 1.00 0.00 O ATOM 483 ND2 ASN A 34 -10.054 -4.934 -6.252 1.00 0.00 N ATOM 0 H ASN A 34 -8.969 -3.177 -4.096 1.00 0.00 H new ATOM 0 HA ASN A 34 -7.469 -4.741 -4.955 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -7.551 -3.208 -7.597 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -7.404 -4.938 -7.361 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -11.066 -5.041 -6.327 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -9.544 -5.412 -5.509 1.00 0.00 H new ATOM 490 N LYS A 35 -6.006 -2.007 -4.869 1.00 0.00 N ATOM 491 CA LYS A 35 -4.671 -1.349 -4.771 1.00 0.00 C ATOM 492 C LYS A 35 -4.197 -1.337 -3.317 1.00 0.00 C ATOM 493 O LYS A 35 -4.933 -1.677 -2.413 1.00 0.00 O ATOM 494 CB LYS A 35 -4.893 0.077 -5.280 1.00 0.00 C ATOM 495 CG LYS A 35 -5.417 0.030 -6.718 1.00 0.00 C ATOM 496 CD LYS A 35 -6.173 1.322 -7.032 1.00 0.00 C ATOM 497 CE LYS A 35 -5.312 2.213 -7.931 1.00 0.00 C ATOM 498 NZ LYS A 35 -5.561 1.720 -9.314 1.00 0.00 N ATOM 0 H LYS A 35 -6.781 -1.481 -4.466 1.00 0.00 H new ATOM 0 HA LYS A 35 -3.908 -1.870 -5.349 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -5.605 0.597 -4.639 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -3.959 0.638 -5.240 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -4.588 -0.096 -7.414 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -6.075 -0.829 -6.848 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -7.117 1.092 -7.527 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -6.417 1.847 -6.108 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -5.590 3.262 -7.830 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -4.257 2.136 -7.669 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -5.004 2.283 -9.989 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -5.281 0.721 -9.382 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -6.572 1.812 -9.538 1.00 0.00 H new ATOM 512 N CYS A 36 -2.973 -0.949 -3.083 1.00 0.00 N ATOM 513 CA CYS A 36 -2.459 -0.916 -1.683 1.00 0.00 C ATOM 514 C CYS A 36 -2.586 0.499 -1.116 1.00 0.00 C ATOM 515 O CYS A 36 -2.297 1.473 -1.782 1.00 0.00 O ATOM 516 CB CYS A 36 -0.987 -1.328 -1.785 1.00 0.00 C ATOM 517 SG CYS A 36 -0.848 -3.127 -1.628 1.00 0.00 S ATOM 0 H CYS A 36 -2.308 -0.654 -3.798 1.00 0.00 H new ATOM 0 HA CYS A 36 -3.016 -1.578 -1.020 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -0.573 -1.003 -2.740 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -0.407 -0.839 -1.003 1.00 0.00 H new ATOM 522 N ARG A 37 -3.019 0.621 0.109 1.00 0.00 N ATOM 523 CA ARG A 37 -3.167 1.975 0.714 1.00 0.00 C ATOM 524 C ARG A 37 -2.382 2.053 2.025 1.00 0.00 C ATOM 525 O ARG A 37 -2.695 1.382 2.987 1.00 0.00 O ATOM 526 CB ARG A 37 -4.667 2.127 0.972 1.00 0.00 C ATOM 527 CG ARG A 37 -4.929 3.439 1.714 1.00 0.00 C ATOM 528 CD ARG A 37 -5.215 3.145 3.189 1.00 0.00 C ATOM 529 NE ARG A 37 -4.980 4.437 3.891 1.00 0.00 N ATOM 530 CZ ARG A 37 -5.871 5.391 3.826 1.00 0.00 C ATOM 531 NH1 ARG A 37 -6.979 5.210 3.158 1.00 0.00 N ATOM 532 NH2 ARG A 37 -5.653 6.526 4.432 1.00 0.00 N ATOM 0 H ARG A 37 -3.276 -0.157 0.716 1.00 0.00 H new ATOM 0 HA ARG A 37 -2.783 2.765 0.068 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -5.212 2.116 0.028 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -5.032 1.285 1.560 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -4.065 4.098 1.625 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -5.775 3.960 1.266 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -6.239 2.799 3.331 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -4.558 2.363 3.570 1.00 0.00 H new ATOM 0 HE ARG A 37 -4.122 4.578 4.424 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -7.150 4.322 2.686 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -7.673 5.956 3.109 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -4.789 6.667 4.955 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -6.347 7.272 4.383 1.00 0.00 H new ATOM 546 N CYS A 38 -1.361 2.864 2.070 1.00 0.00 N ATOM 547 CA CYS A 38 -0.556 2.977 3.320 1.00 0.00 C ATOM 548 C CYS A 38 -1.286 3.844 4.349 1.00 0.00 C ATOM 549 O CYS A 38 -1.904 4.836 4.015 1.00 0.00 O ATOM 550 CB CYS A 38 0.752 3.638 2.888 1.00 0.00 C ATOM 551 SG CYS A 38 1.615 2.553 1.722 1.00 0.00 S ATOM 0 H CYS A 38 -1.049 3.452 1.297 1.00 0.00 H new ATOM 0 HA CYS A 38 -0.387 2.009 3.791 1.00 0.00 H new ATOM 0 HB2 CYS A 38 0.549 4.603 2.423 1.00 0.00 H new ATOM 0 HB3 CYS A 38 1.381 3.830 3.758 1.00 0.00 H new ATOM 556 N TYR A 39 -1.222 3.474 5.598 1.00 0.00 N ATOM 557 CA TYR A 39 -1.916 4.272 6.650 1.00 0.00 C ATOM 558 C TYR A 39 -1.102 5.522 7.011 1.00 0.00 C ATOM 559 O TYR A 39 0.078 5.612 6.731 1.00 0.00 O ATOM 560 CB TYR A 39 -2.038 3.322 7.848 1.00 0.00 C ATOM 561 CG TYR A 39 -0.739 3.266 8.625 1.00 0.00 C ATOM 562 CD1 TYR A 39 0.490 3.410 7.968 1.00 0.00 C ATOM 563 CD2 TYR A 39 -0.770 3.059 10.010 1.00 0.00 C ATOM 564 CE1 TYR A 39 1.685 3.346 8.696 1.00 0.00 C ATOM 565 CE2 TYR A 39 0.425 2.997 10.737 1.00 0.00 C ATOM 566 CZ TYR A 39 1.652 3.141 10.080 1.00 0.00 C ATOM 567 OH TYR A 39 2.830 3.076 10.797 1.00 0.00 O ATOM 0 H TYR A 39 -0.719 2.654 5.937 1.00 0.00 H new ATOM 0 HA TYR A 39 -2.890 4.633 6.319 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -2.844 3.656 8.502 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -2.302 2.323 7.500 1.00 0.00 H new ATOM 0 HD1 TYR A 39 0.516 3.570 6.900 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -1.717 2.947 10.518 1.00 0.00 H new ATOM 0 HE1 TYR A 39 2.632 3.455 8.189 1.00 0.00 H new ATOM 0 HE2 TYR A 39 0.400 2.838 11.805 1.00 0.00 H new ATOM 0 HH TYR A 39 2.628 2.931 11.745 1.00 0.00 H new ATOM 577 N THR A 40 -1.728 6.489 7.628 1.00 0.00 N ATOM 578 CA THR A 40 -0.997 7.734 8.007 1.00 0.00 C ATOM 579 C THR A 40 -1.402 8.175 9.417 1.00 0.00 C ATOM 580 O THR A 40 -1.182 7.410 10.341 1.00 0.00 O ATOM 581 CB THR A 40 -1.423 8.782 6.975 1.00 0.00 C ATOM 582 OG1 THR A 40 -2.730 8.483 6.508 1.00 0.00 O ATOM 583 CG2 THR A 40 -0.444 8.769 5.801 1.00 0.00 C ATOM 584 OXT THR A 40 -1.923 9.271 9.548 1.00 0.00 O ATOM 0 H THR A 40 -2.715 6.471 7.886 1.00 0.00 H new ATOM 0 HA THR A 40 0.083 7.589 8.015 1.00 0.00 H new ATOM 0 HB THR A 40 -1.421 9.769 7.437 1.00 0.00 H new ATOM 0 HG1 THR A 40 -3.003 9.155 5.849 1.00 0.00 H new ATOM 0 HG21 THR A 40 -0.747 9.515 5.066 1.00 0.00 H new ATOM 0 HG22 THR A 40 0.559 9.000 6.161 1.00 0.00 H new ATOM 0 HG23 THR A 40 -0.444 7.782 5.338 1.00 0.00 H new