USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=9 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 : no HE2:sc= -3.11! K(o=-2.6!,f=-4.9) USER MOD Set 1.2: A 39 TYR OH : rot 179:sc= 0.535 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+ 151:sc= -0.426 (180deg=-2.52!) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 MET CE :methyl -107:sc= -0.677 (180deg=-2.51!) USER MOD Single : A 33 ASN : amide:sc= -0.615 X(o=-0.62,f=-0.16) USER MOD Single : A 34 ASN :FLIP amide:sc= -0.0169 F(o=-1.7,f=-0.017) USER MOD Single : A 35 LYS NZ :NH3+ 163:sc= 0 (180deg=-0.323) USER MOD Single : A 40 THR OG1 : rot 67:sc= 0.884 USER MOD ----------------------------------------------------------------- ATOM 72 N LEU A 6 3.450 2.835 1.465 1.00 0.00 N ATOM 73 CA LEU A 6 4.059 1.950 2.497 1.00 0.00 C ATOM 74 C LEU A 6 5.405 1.423 1.999 1.00 0.00 C ATOM 75 O LEU A 6 5.742 1.547 0.838 1.00 0.00 O ATOM 76 CB LEU A 6 3.067 0.802 2.685 1.00 0.00 C ATOM 77 CG LEU A 6 1.647 1.361 2.774 1.00 0.00 C ATOM 78 CD1 LEU A 6 0.688 0.253 3.214 1.00 0.00 C ATOM 79 CD2 LEU A 6 1.607 2.503 3.793 1.00 0.00 C ATOM 0 HA LEU A 6 4.245 2.475 3.434 1.00 0.00 H new ATOM 0 HB2 LEU A 6 3.142 0.103 1.852 1.00 0.00 H new ATOM 0 HB3 LEU A 6 3.307 0.245 3.591 1.00 0.00 H new ATOM 0 HG LEU A 6 1.345 1.737 1.796 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -0.324 0.652 3.277 1.00 0.00 H new ATOM 0 HD12 LEU A 6 0.713 -0.559 2.488 1.00 0.00 H new ATOM 0 HD13 LEU A 6 0.991 -0.124 4.191 1.00 0.00 H new ATOM 0 HD21 LEU A 6 0.594 2.900 3.855 1.00 0.00 H new ATOM 0 HD22 LEU A 6 1.910 2.129 4.771 1.00 0.00 H new ATOM 0 HD23 LEU A 6 2.288 3.294 3.480 1.00 0.00 H new ATOM 91 N ASP A 7 6.176 0.834 2.868 1.00 0.00 N ATOM 92 CA ASP A 7 7.500 0.296 2.445 1.00 0.00 C ATOM 93 C ASP A 7 7.386 -1.202 2.157 1.00 0.00 C ATOM 94 O ASP A 7 8.355 -1.934 2.217 1.00 0.00 O ATOM 95 CB ASP A 7 8.432 0.548 3.630 1.00 0.00 C ATOM 96 CG ASP A 7 9.862 0.743 3.122 1.00 0.00 C ATOM 97 OD1 ASP A 7 10.066 0.619 1.925 1.00 0.00 O ATOM 98 OD2 ASP A 7 10.728 1.013 3.937 1.00 0.00 O ATOM 0 H ASP A 7 5.948 0.701 3.853 1.00 0.00 H new ATOM 0 HA ASP A 7 7.869 0.770 1.535 1.00 0.00 H new ATOM 0 HB2 ASP A 7 8.107 1.431 4.181 1.00 0.00 H new ATOM 0 HB3 ASP A 7 8.392 -0.293 4.323 1.00 0.00 H new ATOM 103 N LEU A 8 6.206 -1.662 1.845 1.00 0.00 N ATOM 104 CA LEU A 8 6.021 -3.111 1.552 1.00 0.00 C ATOM 105 C LEU A 8 5.816 -3.321 0.053 1.00 0.00 C ATOM 106 O LEU A 8 5.369 -2.440 -0.654 1.00 0.00 O ATOM 107 CB LEU A 8 4.768 -3.512 2.331 1.00 0.00 C ATOM 108 CG LEU A 8 5.106 -3.617 3.819 1.00 0.00 C ATOM 109 CD1 LEU A 8 3.871 -3.268 4.652 1.00 0.00 C ATOM 110 CD2 LEU A 8 5.549 -5.046 4.139 1.00 0.00 C ATOM 0 H LEU A 8 5.360 -1.096 1.780 1.00 0.00 H new ATOM 0 HA LEU A 8 6.886 -3.708 1.839 1.00 0.00 H new ATOM 0 HB2 LEU A 8 3.980 -2.775 2.177 1.00 0.00 H new ATOM 0 HB3 LEU A 8 4.389 -4.466 1.965 1.00 0.00 H new ATOM 0 HG LEU A 8 5.911 -2.922 4.058 1.00 0.00 H new ATOM 0 HD11 LEU A 8 4.114 -3.343 5.712 1.00 0.00 H new ATOM 0 HD12 LEU A 8 3.554 -2.250 4.424 1.00 0.00 H new ATOM 0 HD13 LEU A 8 3.064 -3.961 4.414 1.00 0.00 H new ATOM 0 HD21 LEU A 8 5.790 -5.123 5.199 1.00 0.00 H new ATOM 0 HD22 LEU A 8 4.743 -5.739 3.899 1.00 0.00 H new ATOM 0 HD23 LEU A 8 6.430 -5.295 3.547 1.00 0.00 H new ATOM 122 N ALA A 9 6.144 -4.482 -0.438 1.00 0.00 N ATOM 123 CA ALA A 9 5.973 -4.752 -1.892 1.00 0.00 C ATOM 124 C ALA A 9 4.540 -5.206 -2.182 1.00 0.00 C ATOM 125 O ALA A 9 3.897 -5.827 -1.359 1.00 0.00 O ATOM 126 CB ALA A 9 6.967 -5.870 -2.201 1.00 0.00 C ATOM 0 H ALA A 9 6.524 -5.257 0.105 1.00 0.00 H new ATOM 0 HA ALA A 9 6.151 -3.867 -2.503 1.00 0.00 H new ATOM 0 HB1 ALA A 9 6.905 -6.130 -3.258 1.00 0.00 H new ATOM 0 HB2 ALA A 9 7.977 -5.533 -1.969 1.00 0.00 H new ATOM 0 HB3 ALA A 9 6.729 -6.746 -1.597 1.00 0.00 H new ATOM 132 N CYS A 10 4.035 -4.899 -3.346 1.00 0.00 N ATOM 133 CA CYS A 10 2.643 -5.314 -3.689 1.00 0.00 C ATOM 134 C CYS A 10 2.634 -6.765 -4.178 1.00 0.00 C ATOM 135 O CYS A 10 3.667 -7.344 -4.448 1.00 0.00 O ATOM 136 CB CYS A 10 2.205 -4.359 -4.807 1.00 0.00 C ATOM 137 SG CYS A 10 3.033 -4.808 -6.356 1.00 0.00 S ATOM 0 H CYS A 10 4.525 -4.379 -4.074 1.00 0.00 H new ATOM 0 HA CYS A 10 1.971 -5.265 -2.832 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.124 -4.406 -4.935 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.450 -3.332 -4.537 1.00 0.00 H new ATOM 142 N GLY A 11 1.478 -7.357 -4.297 1.00 0.00 N ATOM 143 CA GLY A 11 1.415 -8.768 -4.773 1.00 0.00 C ATOM 144 C GLY A 11 0.301 -9.513 -4.035 1.00 0.00 C ATOM 145 O GLY A 11 -0.488 -10.216 -4.633 1.00 0.00 O ATOM 0 H GLY A 11 0.577 -6.927 -4.086 1.00 0.00 H new ATOM 0 HA2 GLY A 11 1.231 -8.792 -5.847 1.00 0.00 H new ATOM 0 HA3 GLY A 11 2.371 -9.262 -4.602 1.00 0.00 H new ATOM 149 N ALA A 12 0.232 -9.368 -2.741 1.00 0.00 N ATOM 150 CA ALA A 12 -0.831 -10.075 -1.969 1.00 0.00 C ATOM 151 C ALA A 12 -1.857 -9.074 -1.432 1.00 0.00 C ATOM 152 O ALA A 12 -1.515 -8.110 -0.776 1.00 0.00 O ATOM 153 CB ALA A 12 -0.097 -10.758 -0.816 1.00 0.00 C ATOM 0 H ALA A 12 0.864 -8.792 -2.184 1.00 0.00 H new ATOM 0 HA ALA A 12 -1.379 -10.788 -2.585 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -0.813 -11.301 -0.200 1.00 0.00 H new ATOM 0 HB2 ALA A 12 0.640 -11.455 -1.216 1.00 0.00 H new ATOM 0 HB3 ALA A 12 0.407 -10.006 -0.209 1.00 0.00 H new ATOM 159 N SER A 13 -3.113 -9.299 -1.701 1.00 0.00 N ATOM 160 CA SER A 13 -4.163 -8.365 -1.201 1.00 0.00 C ATOM 161 C SER A 13 -4.133 -8.315 0.328 1.00 0.00 C ATOM 162 O SER A 13 -4.087 -7.258 0.925 1.00 0.00 O ATOM 163 CB SER A 13 -5.482 -8.959 -1.692 1.00 0.00 C ATOM 164 OG SER A 13 -6.456 -7.929 -1.787 1.00 0.00 O ATOM 0 H SER A 13 -3.459 -10.089 -2.245 1.00 0.00 H new ATOM 0 HA SER A 13 -4.018 -7.345 -1.557 1.00 0.00 H new ATOM 0 HB2 SER A 13 -5.341 -9.432 -2.664 1.00 0.00 H new ATOM 0 HB3 SER A 13 -5.822 -9.735 -1.006 1.00 0.00 H new ATOM 0 HG SER A 13 -7.303 -8.308 -2.104 1.00 0.00 H new ATOM 170 N ARG A 14 -4.158 -9.454 0.963 1.00 0.00 N ATOM 171 CA ARG A 14 -4.129 -9.479 2.454 1.00 0.00 C ATOM 172 C ARG A 14 -2.831 -8.852 2.966 1.00 0.00 C ATOM 173 O ARG A 14 -2.814 -8.158 3.963 1.00 0.00 O ATOM 174 CB ARG A 14 -4.181 -10.963 2.822 1.00 0.00 C ATOM 175 CG ARG A 14 -5.367 -11.220 3.753 1.00 0.00 C ATOM 176 CD ARG A 14 -6.293 -12.266 3.127 1.00 0.00 C ATOM 177 NE ARG A 14 -5.387 -13.336 2.624 1.00 0.00 N ATOM 178 CZ ARG A 14 -5.813 -14.191 1.734 1.00 0.00 C ATOM 179 NH1 ARG A 14 -7.032 -14.109 1.275 1.00 0.00 N ATOM 180 NH2 ARG A 14 -5.016 -15.130 1.300 1.00 0.00 N ATOM 0 H ARG A 14 -4.197 -10.369 0.515 1.00 0.00 H new ATOM 0 HA ARG A 14 -4.952 -8.916 2.894 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -4.276 -11.568 1.921 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -3.252 -11.260 3.309 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -5.012 -11.568 4.723 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -5.914 -10.293 3.927 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -6.997 -12.658 3.861 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -6.883 -11.836 2.317 1.00 0.00 H new ATOM 0 HE ARG A 14 -4.432 -13.401 2.976 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -7.655 -13.375 1.612 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -7.361 -14.779 0.580 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -4.062 -15.195 1.656 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -5.347 -15.799 0.605 1.00 0.00 H new ATOM 194 N GLU A 15 -1.743 -9.099 2.291 1.00 0.00 N ATOM 195 CA GLU A 15 -0.438 -8.529 2.733 1.00 0.00 C ATOM 196 C GLU A 15 -0.504 -7.001 2.788 1.00 0.00 C ATOM 197 O GLU A 15 0.001 -6.384 3.703 1.00 0.00 O ATOM 198 CB GLU A 15 0.565 -8.984 1.674 1.00 0.00 C ATOM 199 CG GLU A 15 1.970 -8.538 2.079 1.00 0.00 C ATOM 200 CD GLU A 15 2.585 -7.703 0.955 1.00 0.00 C ATOM 201 OE1 GLU A 15 1.914 -6.803 0.476 1.00 0.00 O ATOM 202 OE2 GLU A 15 3.717 -7.979 0.590 1.00 0.00 O ATOM 0 H GLU A 15 -1.701 -9.673 1.449 1.00 0.00 H new ATOM 0 HA GLU A 15 -0.163 -8.863 3.734 1.00 0.00 H new ATOM 0 HB2 GLU A 15 0.532 -10.068 1.569 1.00 0.00 H new ATOM 0 HB3 GLU A 15 0.303 -8.561 0.704 1.00 0.00 H new ATOM 0 HG2 GLU A 15 1.927 -7.954 2.998 1.00 0.00 H new ATOM 0 HG3 GLU A 15 2.594 -9.408 2.283 1.00 0.00 H new ATOM 209 N CYS A 16 -1.114 -6.384 1.813 1.00 0.00 N ATOM 210 CA CYS A 16 -1.201 -4.895 1.815 1.00 0.00 C ATOM 211 C CYS A 16 -2.475 -4.430 2.531 1.00 0.00 C ATOM 212 O CYS A 16 -2.539 -3.334 3.051 1.00 0.00 O ATOM 213 CB CYS A 16 -1.237 -4.497 0.340 1.00 0.00 C ATOM 214 SG CYS A 16 0.431 -4.607 -0.355 1.00 0.00 S ATOM 0 H CYS A 16 -1.555 -6.845 1.017 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.363 -4.437 2.341 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.915 -5.152 -0.208 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.620 -3.482 0.235 1.00 0.00 H new ATOM 219 N TYR A 17 -3.489 -5.252 2.562 1.00 0.00 N ATOM 220 CA TYR A 17 -4.753 -4.848 3.245 1.00 0.00 C ATOM 221 C TYR A 17 -4.508 -4.677 4.747 1.00 0.00 C ATOM 222 O TYR A 17 -4.993 -3.751 5.364 1.00 0.00 O ATOM 223 CB TYR A 17 -5.733 -5.996 2.985 1.00 0.00 C ATOM 224 CG TYR A 17 -6.890 -5.909 3.954 1.00 0.00 C ATOM 225 CD1 TYR A 17 -7.968 -5.058 3.682 1.00 0.00 C ATOM 226 CD2 TYR A 17 -6.885 -6.680 5.123 1.00 0.00 C ATOM 227 CE1 TYR A 17 -9.041 -4.978 4.578 1.00 0.00 C ATOM 228 CE2 TYR A 17 -7.958 -6.601 6.019 1.00 0.00 C ATOM 229 CZ TYR A 17 -9.036 -5.750 5.747 1.00 0.00 C ATOM 230 OH TYR A 17 -10.093 -5.671 6.629 1.00 0.00 O ATOM 0 H TYR A 17 -3.498 -6.183 2.146 1.00 0.00 H new ATOM 0 HA TYR A 17 -5.137 -3.897 2.875 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -6.100 -5.948 1.960 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -5.224 -6.953 3.097 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -7.972 -4.463 2.781 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -6.053 -7.336 5.334 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -9.872 -4.321 4.368 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -7.954 -7.197 6.920 1.00 0.00 H new ATOM 0 HH TYR A 17 -9.932 -6.271 7.387 1.00 0.00 H new ATOM 240 N ASP A 18 -3.759 -5.566 5.337 1.00 0.00 N ATOM 241 CA ASP A 18 -3.480 -5.465 6.799 1.00 0.00 C ATOM 242 C ASP A 18 -2.741 -4.161 7.132 1.00 0.00 C ATOM 243 O ASP A 18 -3.177 -3.403 7.976 1.00 0.00 O ATOM 244 CB ASP A 18 -2.591 -6.670 7.110 1.00 0.00 C ATOM 245 CG ASP A 18 -3.283 -7.569 8.136 1.00 0.00 C ATOM 246 OD1 ASP A 18 -4.240 -7.116 8.743 1.00 0.00 O ATOM 247 OD2 ASP A 18 -2.845 -8.697 8.297 1.00 0.00 O ATOM 0 H ASP A 18 -3.326 -6.362 4.869 1.00 0.00 H new ATOM 0 HA ASP A 18 -4.398 -5.458 7.386 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -2.390 -7.231 6.197 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -1.629 -6.334 7.496 1.00 0.00 H new ATOM 252 N PRO A 19 -1.632 -3.955 6.470 1.00 0.00 N ATOM 253 CA PRO A 19 -0.807 -2.742 6.717 1.00 0.00 C ATOM 254 C PRO A 19 -1.497 -1.468 6.214 1.00 0.00 C ATOM 255 O PRO A 19 -1.722 -0.541 6.965 1.00 0.00 O ATOM 256 CB PRO A 19 0.472 -3.012 5.928 1.00 0.00 C ATOM 257 CG PRO A 19 0.071 -3.983 4.866 1.00 0.00 C ATOM 258 CD PRO A 19 -1.043 -4.818 5.439 1.00 0.00 C ATOM 0 HA PRO A 19 -0.632 -2.572 7.779 1.00 0.00 H new ATOM 0 HB2 PRO A 19 0.870 -2.094 5.494 1.00 0.00 H new ATOM 0 HB3 PRO A 19 1.251 -3.426 6.568 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -0.260 -3.460 3.969 1.00 0.00 H new ATOM 0 HG3 PRO A 19 0.915 -4.610 4.577 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -1.774 -5.087 4.677 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -0.668 -5.749 5.863 1.00 0.00 H new ATOM 266 N CYS A 20 -1.821 -1.401 4.952 1.00 0.00 N ATOM 267 CA CYS A 20 -2.479 -0.171 4.423 1.00 0.00 C ATOM 268 C CYS A 20 -3.699 0.175 5.274 1.00 0.00 C ATOM 269 O CYS A 20 -4.027 1.329 5.472 1.00 0.00 O ATOM 270 CB CYS A 20 -2.901 -0.519 2.994 1.00 0.00 C ATOM 271 SG CYS A 20 -3.907 0.828 2.318 1.00 0.00 S ATOM 0 H CYS A 20 -1.660 -2.139 4.267 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.815 0.693 4.446 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.020 -0.678 2.372 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.468 -1.450 2.987 1.00 0.00 H new ATOM 276 N PHE A 21 -4.370 -0.818 5.781 1.00 0.00 N ATOM 277 CA PHE A 21 -5.572 -0.552 6.623 1.00 0.00 C ATOM 278 C PHE A 21 -5.150 -0.180 8.047 1.00 0.00 C ATOM 279 O PHE A 21 -5.806 0.593 8.716 1.00 0.00 O ATOM 280 CB PHE A 21 -6.355 -1.865 6.625 1.00 0.00 C ATOM 281 CG PHE A 21 -7.555 -1.738 7.532 1.00 0.00 C ATOM 282 CD1 PHE A 21 -8.599 -0.867 7.196 1.00 0.00 C ATOM 283 CD2 PHE A 21 -7.625 -2.494 8.708 1.00 0.00 C ATOM 284 CE1 PHE A 21 -9.712 -0.753 8.038 1.00 0.00 C ATOM 285 CE2 PHE A 21 -8.738 -2.381 9.549 1.00 0.00 C ATOM 286 CZ PHE A 21 -9.782 -1.510 9.214 1.00 0.00 C ATOM 0 H PHE A 21 -4.140 -1.803 5.650 1.00 0.00 H new ATOM 0 HA PHE A 21 -6.167 0.277 6.240 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -6.676 -2.110 5.613 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -5.716 -2.681 6.963 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -8.546 -0.284 6.288 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -6.819 -3.165 8.967 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -10.517 -0.081 7.780 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -8.792 -2.965 10.456 1.00 0.00 H new ATOM 0 HZ PHE A 21 -10.641 -1.422 9.863 1.00 0.00 H new ATOM 296 N LYS A 22 -4.063 -0.728 8.516 1.00 0.00 N ATOM 297 CA LYS A 22 -3.605 -0.410 9.898 1.00 0.00 C ATOM 298 C LYS A 22 -2.771 0.875 9.903 1.00 0.00 C ATOM 299 O LYS A 22 -2.732 1.597 10.879 1.00 0.00 O ATOM 300 CB LYS A 22 -2.749 -1.607 10.313 1.00 0.00 C ATOM 301 CG LYS A 22 -3.591 -2.576 11.147 1.00 0.00 C ATOM 302 CD LYS A 22 -4.839 -2.983 10.359 1.00 0.00 C ATOM 303 CE LYS A 22 -4.972 -4.508 10.364 1.00 0.00 C ATOM 304 NZ LYS A 22 -4.764 -4.907 11.783 1.00 0.00 N ATOM 0 H LYS A 22 -3.472 -1.382 8.002 1.00 0.00 H new ATOM 0 HA LYS A 22 -4.439 -0.245 10.581 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -2.362 -2.114 9.429 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -1.888 -1.269 10.889 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -3.004 -3.459 11.399 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -3.880 -2.106 12.087 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -5.726 -2.529 10.801 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -4.771 -2.617 9.335 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -5.953 -4.820 10.006 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -4.232 -4.971 9.711 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -5.291 -5.782 11.978 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -3.751 -5.068 11.953 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -5.104 -4.150 12.410 1.00 0.00 H new ATOM 318 N ALA A 23 -2.104 1.166 8.821 1.00 0.00 N ATOM 319 CA ALA A 23 -1.274 2.403 8.769 1.00 0.00 C ATOM 320 C ALA A 23 -2.157 3.625 8.506 1.00 0.00 C ATOM 321 O ALA A 23 -2.163 4.573 9.266 1.00 0.00 O ATOM 322 CB ALA A 23 -0.304 2.182 7.607 1.00 0.00 C ATOM 0 H ALA A 23 -2.097 0.602 7.971 1.00 0.00 H new ATOM 0 HA ALA A 23 -0.751 2.587 9.707 1.00 0.00 H new ATOM 0 HB1 ALA A 23 0.344 3.052 7.503 1.00 0.00 H new ATOM 0 HB2 ALA A 23 0.304 1.299 7.803 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -0.867 2.037 6.685 1.00 0.00 H new ATOM 328 N PHE A 24 -2.903 3.612 7.435 1.00 0.00 N ATOM 329 CA PHE A 24 -3.782 4.776 7.128 1.00 0.00 C ATOM 330 C PHE A 24 -5.165 4.579 7.753 1.00 0.00 C ATOM 331 O PHE A 24 -5.534 5.256 8.692 1.00 0.00 O ATOM 332 CB PHE A 24 -3.876 4.803 5.604 1.00 0.00 C ATOM 333 CG PHE A 24 -2.516 5.115 5.028 1.00 0.00 C ATOM 334 CD1 PHE A 24 -1.723 6.114 5.607 1.00 0.00 C ATOM 335 CD2 PHE A 24 -2.047 4.404 3.918 1.00 0.00 C ATOM 336 CE1 PHE A 24 -0.461 6.402 5.073 1.00 0.00 C ATOM 337 CE2 PHE A 24 -0.785 4.691 3.385 1.00 0.00 C ATOM 338 CZ PHE A 24 0.008 5.690 3.963 1.00 0.00 C ATOM 0 H PHE A 24 -2.942 2.848 6.761 1.00 0.00 H new ATOM 0 HA PHE A 24 -3.389 5.710 7.530 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -4.230 3.841 5.232 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -4.600 5.553 5.286 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -2.085 6.662 6.465 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -2.659 3.634 3.472 1.00 0.00 H new ATOM 0 HE1 PHE A 24 0.150 7.173 5.518 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -0.423 4.142 2.528 1.00 0.00 H new ATOM 0 HZ PHE A 24 0.982 5.911 3.552 1.00 0.00 H new ATOM 348 N GLY A 25 -5.934 3.656 7.240 1.00 0.00 N ATOM 349 CA GLY A 25 -7.291 3.417 7.806 1.00 0.00 C ATOM 350 C GLY A 25 -8.200 2.818 6.731 1.00 0.00 C ATOM 351 O GLY A 25 -8.722 1.732 6.882 1.00 0.00 O ATOM 0 H GLY A 25 -5.680 3.058 6.454 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -7.226 2.741 8.659 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -7.713 4.353 8.172 1.00 0.00 H new ATOM 355 N ARG A 26 -8.394 3.517 5.646 1.00 0.00 N ATOM 356 CA ARG A 26 -9.272 2.984 4.564 1.00 0.00 C ATOM 357 C ARG A 26 -8.454 2.132 3.590 1.00 0.00 C ATOM 358 O ARG A 26 -7.869 2.634 2.651 1.00 0.00 O ATOM 359 CB ARG A 26 -9.825 4.222 3.859 1.00 0.00 C ATOM 360 CG ARG A 26 -11.106 4.680 4.559 1.00 0.00 C ATOM 361 CD ARG A 26 -11.732 5.835 3.776 1.00 0.00 C ATOM 362 NE ARG A 26 -12.426 6.663 4.801 1.00 0.00 N ATOM 363 CZ ARG A 26 -11.740 7.464 5.574 1.00 0.00 C ATOM 364 NH1 ARG A 26 -10.442 7.545 5.449 1.00 0.00 N ATOM 365 NH2 ARG A 26 -12.353 8.185 6.474 1.00 0.00 N ATOM 0 H ARG A 26 -7.984 4.432 5.462 1.00 0.00 H new ATOM 0 HA ARG A 26 -10.066 2.347 4.953 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -9.085 5.022 3.873 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -10.031 3.996 2.813 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -11.810 3.851 4.630 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -10.883 4.997 5.578 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -10.972 6.413 3.250 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -12.431 5.469 3.024 1.00 0.00 H new ATOM 0 HE ARG A 26 -13.439 6.605 4.900 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -9.961 6.983 4.747 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -9.910 8.171 6.053 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -13.366 8.123 6.574 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -11.819 8.810 7.077 1.00 0.00 H new ATOM 379 N ALA A 27 -8.410 0.844 3.805 1.00 0.00 N ATOM 380 CA ALA A 27 -7.631 -0.038 2.890 1.00 0.00 C ATOM 381 C ALA A 27 -7.991 0.259 1.431 1.00 0.00 C ATOM 382 O ALA A 27 -9.010 -0.174 0.930 1.00 0.00 O ATOM 383 CB ALA A 27 -8.042 -1.462 3.267 1.00 0.00 C ATOM 0 H ALA A 27 -8.879 0.366 4.574 1.00 0.00 H new ATOM 0 HA ALA A 27 -6.556 0.114 2.986 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -7.510 -2.174 2.636 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -7.794 -1.648 4.312 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -9.116 -1.581 3.122 1.00 0.00 H new ATOM 389 N HIS A 28 -7.161 0.998 0.747 1.00 0.00 N ATOM 390 CA HIS A 28 -7.449 1.328 -0.678 1.00 0.00 C ATOM 391 C HIS A 28 -6.200 1.918 -1.334 1.00 0.00 C ATOM 392 O HIS A 28 -5.910 3.090 -1.192 1.00 0.00 O ATOM 393 CB HIS A 28 -8.568 2.369 -0.622 1.00 0.00 C ATOM 394 CG HIS A 28 -9.112 2.599 -2.006 1.00 0.00 C ATOM 395 ND1 HIS A 28 -10.458 2.831 -2.241 1.00 0.00 N ATOM 396 CD2 HIS A 28 -8.504 2.637 -3.236 1.00 0.00 C ATOM 397 CE1 HIS A 28 -10.615 2.997 -3.567 1.00 0.00 C ATOM 398 NE2 HIS A 28 -9.456 2.888 -4.221 1.00 0.00 N ATOM 0 H HIS A 28 -6.293 1.389 1.115 1.00 0.00 H new ATOM 0 HA HIS A 28 -7.737 0.453 -1.261 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -9.363 2.028 0.040 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -8.189 3.304 -0.209 1.00 0.00 H new ATOM 0 HD1 HIS A 28 -11.195 2.869 -1.537 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -7.448 2.494 -3.413 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -11.563 3.194 -4.044 1.00 0.00 H new ATOM 406 N GLY A 29 -5.449 1.120 -2.043 1.00 0.00 N ATOM 407 CA GLY A 29 -4.219 1.653 -2.689 1.00 0.00 C ATOM 408 C GLY A 29 -3.905 0.874 -3.963 1.00 0.00 C ATOM 409 O GLY A 29 -4.720 0.133 -4.475 1.00 0.00 O ATOM 0 H GLY A 29 -5.633 0.129 -2.201 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -4.353 2.709 -2.925 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -3.379 1.585 -1.998 1.00 0.00 H new ATOM 413 N LYS A 30 -2.719 1.045 -4.476 1.00 0.00 N ATOM 414 CA LYS A 30 -2.326 0.327 -5.721 1.00 0.00 C ATOM 415 C LYS A 30 -0.881 -0.168 -5.608 1.00 0.00 C ATOM 416 O LYS A 30 -0.214 0.057 -4.618 1.00 0.00 O ATOM 417 CB LYS A 30 -2.446 1.374 -6.828 1.00 0.00 C ATOM 418 CG LYS A 30 -3.846 1.310 -7.444 1.00 0.00 C ATOM 419 CD LYS A 30 -4.655 2.532 -7.003 1.00 0.00 C ATOM 420 CE LYS A 30 -6.124 2.136 -6.828 1.00 0.00 C ATOM 421 NZ LYS A 30 -6.773 2.456 -8.130 1.00 0.00 N ATOM 0 H LYS A 30 -2.001 1.654 -4.085 1.00 0.00 H new ATOM 0 HA LYS A 30 -2.949 -0.547 -5.913 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -2.261 2.369 -6.423 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -1.692 1.196 -7.594 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -3.775 1.281 -8.531 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -4.350 0.395 -7.133 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -4.259 2.925 -6.066 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -4.567 3.326 -7.744 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -6.221 1.077 -6.590 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -6.586 2.690 -6.011 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -7.783 2.211 -8.084 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -6.672 3.472 -8.328 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -6.318 1.909 -8.888 1.00 0.00 H new ATOM 435 N CYS A 31 -0.389 -0.836 -6.615 1.00 0.00 N ATOM 436 CA CYS A 31 1.015 -1.335 -6.559 1.00 0.00 C ATOM 437 C CYS A 31 1.933 -0.409 -7.367 1.00 0.00 C ATOM 438 O CYS A 31 1.996 -0.484 -8.578 1.00 0.00 O ATOM 439 CB CYS A 31 0.971 -2.735 -7.180 1.00 0.00 C ATOM 440 SG CYS A 31 2.651 -3.266 -7.605 1.00 0.00 S ATOM 0 H CYS A 31 -0.896 -1.058 -7.472 1.00 0.00 H new ATOM 0 HA CYS A 31 1.405 -1.361 -5.542 1.00 0.00 H new ATOM 0 HB2 CYS A 31 0.522 -3.440 -6.480 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.344 -2.728 -8.072 1.00 0.00 H new ATOM 445 N MET A 32 2.645 0.458 -6.702 1.00 0.00 N ATOM 446 CA MET A 32 3.563 1.388 -7.421 1.00 0.00 C ATOM 447 C MET A 32 5.005 0.881 -7.323 1.00 0.00 C ATOM 448 O MET A 32 5.529 0.679 -6.246 1.00 0.00 O ATOM 449 CB MET A 32 3.415 2.727 -6.697 1.00 0.00 C ATOM 450 CG MET A 32 4.564 3.654 -7.096 1.00 0.00 C ATOM 451 SD MET A 32 5.658 3.902 -5.675 1.00 0.00 S ATOM 452 CE MET A 32 4.979 5.492 -5.139 1.00 0.00 C ATOM 0 H MET A 32 2.631 0.563 -5.688 1.00 0.00 H new ATOM 0 HA MET A 32 3.325 1.470 -8.481 1.00 0.00 H new ATOM 0 HB2 MET A 32 2.459 3.186 -6.951 1.00 0.00 H new ATOM 0 HB3 MET A 32 3.418 2.571 -5.618 1.00 0.00 H new ATOM 0 HG2 MET A 32 5.122 3.223 -7.927 1.00 0.00 H new ATOM 0 HG3 MET A 32 4.171 4.612 -7.438 1.00 0.00 H new ATOM 0 HE1 MET A 32 5.683 6.288 -5.382 1.00 0.00 H new ATOM 0 HE2 MET A 32 4.034 5.675 -5.650 1.00 0.00 H new ATOM 0 HE3 MET A 32 4.811 5.472 -4.062 1.00 0.00 H new ATOM 462 N ASN A 33 5.650 0.672 -8.439 1.00 0.00 N ATOM 463 CA ASN A 33 7.056 0.175 -8.405 1.00 0.00 C ATOM 464 C ASN A 33 7.157 -1.053 -7.495 1.00 0.00 C ATOM 465 O ASN A 33 7.978 -1.109 -6.601 1.00 0.00 O ATOM 466 CB ASN A 33 7.877 1.334 -7.836 1.00 0.00 C ATOM 467 CG ASN A 33 8.572 2.082 -8.975 1.00 0.00 C ATOM 468 OD1 ASN A 33 8.587 3.297 -8.999 1.00 0.00 O ATOM 469 ND2 ASN A 33 9.156 1.404 -9.926 1.00 0.00 N ATOM 0 H ASN A 33 5.265 0.824 -9.371 1.00 0.00 H new ATOM 0 HA ASN A 33 7.411 -0.127 -9.390 1.00 0.00 H new ATOM 0 HB2 ASN A 33 7.229 2.014 -7.283 1.00 0.00 H new ATOM 0 HB3 ASN A 33 8.618 0.956 -7.131 1.00 0.00 H new ATOM 0 HD21 ASN A 33 9.624 1.894 -10.688 1.00 0.00 H new ATOM 0 HD22 ASN A 33 9.144 0.384 -9.907 1.00 0.00 H new ATOM 476 N ASN A 34 6.326 -2.034 -7.719 1.00 0.00 N ATOM 477 CA ASN A 34 6.363 -3.265 -6.876 1.00 0.00 C ATOM 478 C ASN A 34 6.139 -2.914 -5.402 1.00 0.00 C ATOM 479 O ASN A 34 6.595 -3.605 -4.514 1.00 0.00 O ATOM 480 CB ASN A 34 7.757 -3.857 -7.087 1.00 0.00 C ATOM 481 CG ASN A 34 7.782 -4.646 -8.398 1.00 0.00 C ATOM 482 OD1 ASN A 34 6.909 -4.370 -9.329 1.00 0.00 O flip ATOM 483 ND2 ASN A 34 8.603 -5.523 -8.577 1.00 0.00 N flip ATOM 0 H ASN A 34 5.619 -2.037 -8.454 1.00 0.00 H new ATOM 0 HA ASN A 34 5.579 -3.971 -7.151 1.00 0.00 H new ATOM 0 HB2 ASN A 34 8.501 -3.061 -7.115 1.00 0.00 H new ATOM 0 HB3 ASN A 34 8.017 -4.508 -6.253 1.00 0.00 H new ATOM 0 HD21 ASN A 34 9.285 -5.739 -7.850 1.00 0.00 H new ATOM 0 HD22 ASN A 34 8.610 -6.043 -9.454 1.00 0.00 H new ATOM 490 N LYS A 35 5.430 -1.851 -5.137 1.00 0.00 N ATOM 491 CA LYS A 35 5.162 -1.462 -3.721 1.00 0.00 C ATOM 492 C LYS A 35 3.711 -0.996 -3.580 1.00 0.00 C ATOM 493 O LYS A 35 3.167 -0.363 -4.459 1.00 0.00 O ATOM 494 CB LYS A 35 6.134 -0.320 -3.424 1.00 0.00 C ATOM 495 CG LYS A 35 7.489 -0.902 -3.018 1.00 0.00 C ATOM 496 CD LYS A 35 8.612 -0.068 -3.639 1.00 0.00 C ATOM 497 CE LYS A 35 9.890 -0.242 -2.818 1.00 0.00 C ATOM 498 NZ LYS A 35 10.279 -1.668 -3.006 1.00 0.00 N ATOM 0 H LYS A 35 5.024 -1.234 -5.840 1.00 0.00 H new ATOM 0 HA LYS A 35 5.301 -2.291 -3.027 1.00 0.00 H new ATOM 0 HB2 LYS A 35 6.247 0.315 -4.303 1.00 0.00 H new ATOM 0 HB3 LYS A 35 5.741 0.309 -2.625 1.00 0.00 H new ATOM 0 HG2 LYS A 35 7.584 -0.907 -1.932 1.00 0.00 H new ATOM 0 HG3 LYS A 35 7.565 -1.938 -3.349 1.00 0.00 H new ATOM 0 HD2 LYS A 35 8.784 -0.380 -4.669 1.00 0.00 H new ATOM 0 HD3 LYS A 35 8.326 0.983 -3.667 1.00 0.00 H new ATOM 0 HE2 LYS A 35 10.675 0.430 -3.164 1.00 0.00 H new ATOM 0 HE3 LYS A 35 9.717 -0.016 -1.766 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 11.272 -1.797 -2.725 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 9.672 -2.274 -2.418 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 10.165 -1.930 -4.006 1.00 0.00 H new ATOM 512 N CYS A 36 3.073 -1.314 -2.488 1.00 0.00 N ATOM 513 CA CYS A 36 1.651 -0.898 -2.314 1.00 0.00 C ATOM 514 C CYS A 36 1.548 0.581 -1.931 1.00 0.00 C ATOM 515 O CYS A 36 2.156 1.038 -0.981 1.00 0.00 O ATOM 516 CB CYS A 36 1.115 -1.780 -1.187 1.00 0.00 C ATOM 517 SG CYS A 36 0.415 -3.294 -1.890 1.00 0.00 S ATOM 0 H CYS A 36 3.471 -1.841 -1.711 1.00 0.00 H new ATOM 0 HA CYS A 36 1.084 -1.014 -3.237 1.00 0.00 H new ATOM 0 HB2 CYS A 36 1.916 -2.026 -0.490 1.00 0.00 H new ATOM 0 HB3 CYS A 36 0.354 -1.243 -0.621 1.00 0.00 H new ATOM 522 N ARG A 37 0.765 1.327 -2.661 1.00 0.00 N ATOM 523 CA ARG A 37 0.593 2.774 -2.347 1.00 0.00 C ATOM 524 C ARG A 37 -0.892 3.063 -2.106 1.00 0.00 C ATOM 525 O ARG A 37 -1.718 2.865 -2.975 1.00 0.00 O ATOM 526 CB ARG A 37 1.103 3.511 -3.589 1.00 0.00 C ATOM 527 CG ARG A 37 0.485 4.912 -3.658 1.00 0.00 C ATOM 528 CD ARG A 37 1.567 5.936 -4.011 1.00 0.00 C ATOM 529 NE ARG A 37 1.432 6.150 -5.480 1.00 0.00 N ATOM 530 CZ ARG A 37 0.361 6.720 -5.966 1.00 0.00 C ATOM 531 NH1 ARG A 37 -0.603 7.099 -5.170 1.00 0.00 N ATOM 532 NH2 ARG A 37 0.254 6.913 -7.253 1.00 0.00 N ATOM 0 H ARG A 37 0.234 0.995 -3.466 1.00 0.00 H new ATOM 0 HA ARG A 37 1.132 3.085 -1.452 1.00 0.00 H new ATOM 0 HB2 ARG A 37 2.190 3.585 -3.557 1.00 0.00 H new ATOM 0 HB3 ARG A 37 0.848 2.948 -4.487 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -0.308 4.934 -4.406 1.00 0.00 H new ATOM 0 HG3 ARG A 37 0.028 5.166 -2.701 1.00 0.00 H new ATOM 0 HD2 ARG A 37 1.424 6.867 -3.462 1.00 0.00 H new ATOM 0 HD3 ARG A 37 2.560 5.565 -3.756 1.00 0.00 H new ATOM 0 HE ARG A 37 2.178 5.851 -6.108 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -0.522 6.951 -4.164 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -1.437 7.543 -5.554 1.00 0.00 H new ATOM 0 HH21 ARG A 37 1.005 6.619 -7.877 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -0.581 7.358 -7.634 1.00 0.00 H new ATOM 546 N CYS A 38 -1.242 3.518 -0.934 1.00 0.00 N ATOM 547 CA CYS A 38 -2.678 3.800 -0.650 1.00 0.00 C ATOM 548 C CYS A 38 -2.950 5.307 -0.666 1.00 0.00 C ATOM 549 O CYS A 38 -2.067 6.111 -0.444 1.00 0.00 O ATOM 550 CB CYS A 38 -2.925 3.220 0.743 1.00 0.00 C ATOM 551 SG CYS A 38 -2.916 1.410 0.656 1.00 0.00 S ATOM 0 H CYS A 38 -0.600 3.706 -0.164 1.00 0.00 H new ATOM 0 HA CYS A 38 -3.337 3.361 -1.399 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -2.156 3.565 1.434 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -3.882 3.571 1.130 1.00 0.00 H new ATOM 556 N TYR A 39 -4.170 5.694 -0.930 1.00 0.00 N ATOM 557 CA TYR A 39 -4.503 7.148 -0.965 1.00 0.00 C ATOM 558 C TYR A 39 -5.823 7.412 -0.231 1.00 0.00 C ATOM 559 O TYR A 39 -6.688 6.562 -0.162 1.00 0.00 O ATOM 560 CB TYR A 39 -4.634 7.488 -2.454 1.00 0.00 C ATOM 561 CG TYR A 39 -5.962 6.989 -2.977 1.00 0.00 C ATOM 562 CD1 TYR A 39 -7.104 7.791 -2.863 1.00 0.00 C ATOM 563 CD2 TYR A 39 -6.050 5.725 -3.572 1.00 0.00 C ATOM 564 CE1 TYR A 39 -8.335 7.329 -3.344 1.00 0.00 C ATOM 565 CE2 TYR A 39 -7.282 5.263 -4.052 1.00 0.00 C ATOM 566 CZ TYR A 39 -8.424 6.065 -3.938 1.00 0.00 C ATOM 567 OH TYR A 39 -9.638 5.609 -4.409 1.00 0.00 O ATOM 0 H TYR A 39 -4.950 5.066 -1.123 1.00 0.00 H new ATOM 0 HA TYR A 39 -3.745 7.757 -0.473 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -4.557 8.566 -2.599 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -3.817 7.032 -3.014 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -7.035 8.766 -2.404 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -5.169 5.107 -3.661 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -9.216 7.948 -3.257 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -7.351 4.288 -4.510 1.00 0.00 H new ATOM 0 HH TYR A 39 -9.522 4.721 -4.806 1.00 0.00 H new ATOM 577 N THR A 40 -5.984 8.588 0.313 1.00 0.00 N ATOM 578 CA THR A 40 -7.247 8.909 1.035 1.00 0.00 C ATOM 579 C THR A 40 -8.346 9.275 0.034 1.00 0.00 C ATOM 580 O THR A 40 -8.598 8.479 -0.855 1.00 0.00 O ATOM 581 CB THR A 40 -6.904 10.110 1.919 1.00 0.00 C ATOM 582 OG1 THR A 40 -6.703 11.254 1.101 1.00 0.00 O ATOM 583 CG2 THR A 40 -5.631 9.816 2.712 1.00 0.00 C ATOM 584 OXT THR A 40 -8.915 10.346 0.174 1.00 0.00 O ATOM 0 H THR A 40 -5.295 9.340 0.288 1.00 0.00 H new ATOM 0 HA THR A 40 -7.616 8.066 1.620 1.00 0.00 H new ATOM 0 HB THR A 40 -7.724 10.298 2.612 1.00 0.00 H new ATOM 0 HG1 THR A 40 -7.552 11.512 0.685 1.00 0.00 H new ATOM 0 HG21 THR A 40 -5.388 10.672 3.341 1.00 0.00 H new ATOM 0 HG22 THR A 40 -5.787 8.938 3.339 1.00 0.00 H new ATOM 0 HG23 THR A 40 -4.808 9.627 2.022 1.00 0.00 H new