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 : no HE2:sc= -0.133 K(o=0.16,f=-0.46) USER MOD Set 1.2: A 39 TYR OH : rot 150:sc= 0.295 USER MOD Single : A 13 SER OG : rot 180:sc= -0.17 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 159:sc= -0.133 (180deg=-1.31!) 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= -0.143 X(o=-0.14,f=0) USER MOD Single : A 34 ASN : amide:sc= -0.978 K(o=-0.98,f=-0.017) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 THR OG1 : rot 45:sc= 0.416 USER MOD ----------------------------------------------------------------- ATOM 72 N LEU A 6 3.265 2.265 1.883 1.00 0.00 N ATOM 73 CA LEU A 6 3.780 1.540 3.083 1.00 0.00 C ATOM 74 C LEU A 6 5.156 0.938 2.795 1.00 0.00 C ATOM 75 O LEU A 6 5.664 1.018 1.694 1.00 0.00 O ATOM 76 CB LEU A 6 2.763 0.426 3.342 1.00 0.00 C ATOM 77 CG LEU A 6 1.368 1.027 3.503 1.00 0.00 C ATOM 78 CD1 LEU A 6 0.334 -0.098 3.567 1.00 0.00 C ATOM 79 CD2 LEU A 6 1.308 1.843 4.796 1.00 0.00 C ATOM 0 HA LEU A 6 3.894 2.203 3.940 1.00 0.00 H new ATOM 0 HB2 LEU A 6 2.770 -0.285 2.516 1.00 0.00 H new ATOM 0 HB3 LEU A 6 3.037 -0.127 4.240 1.00 0.00 H new ATOM 0 HG LEU A 6 1.153 1.675 2.653 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -0.662 0.329 3.682 1.00 0.00 H new ATOM 0 HD12 LEU A 6 0.374 -0.682 2.648 1.00 0.00 H new ATOM 0 HD13 LEU A 6 0.552 -0.744 4.417 1.00 0.00 H new ATOM 0 HD21 LEU A 6 0.312 2.271 4.910 1.00 0.00 H new ATOM 0 HD22 LEU A 6 1.524 1.195 5.646 1.00 0.00 H new ATOM 0 HD23 LEU A 6 2.045 2.645 4.755 1.00 0.00 H new ATOM 91 N ASP A 7 5.756 0.326 3.779 1.00 0.00 N ATOM 92 CA ASP A 7 7.094 -0.295 3.567 1.00 0.00 C ATOM 93 C ASP A 7 6.928 -1.793 3.296 1.00 0.00 C ATOM 94 O ASP A 7 7.887 -2.538 3.260 1.00 0.00 O ATOM 95 CB ASP A 7 7.850 -0.065 4.876 1.00 0.00 C ATOM 96 CG ASP A 7 9.337 -0.361 4.666 1.00 0.00 C ATOM 97 OD1 ASP A 7 9.658 -1.502 4.377 1.00 0.00 O ATOM 98 OD2 ASP A 7 10.128 0.557 4.799 1.00 0.00 O ATOM 0 H ASP A 7 5.377 0.229 4.721 1.00 0.00 H new ATOM 0 HA ASP A 7 7.625 0.131 2.716 1.00 0.00 H new ATOM 0 HB2 ASP A 7 7.717 0.964 5.209 1.00 0.00 H new ATOM 0 HB3 ASP A 7 7.447 -0.708 5.659 1.00 0.00 H new ATOM 103 N LEU A 8 5.714 -2.237 3.109 1.00 0.00 N ATOM 104 CA LEU A 8 5.482 -3.687 2.844 1.00 0.00 C ATOM 105 C LEU A 8 5.340 -3.937 1.342 1.00 0.00 C ATOM 106 O LEU A 8 4.908 -3.081 0.595 1.00 0.00 O ATOM 107 CB LEU A 8 4.176 -4.017 3.569 1.00 0.00 C ATOM 108 CG LEU A 8 4.344 -3.769 5.069 1.00 0.00 C ATOM 109 CD1 LEU A 8 2.979 -3.470 5.690 1.00 0.00 C ATOM 110 CD2 LEU A 8 4.941 -5.016 5.728 1.00 0.00 C ATOM 0 H LEU A 8 4.874 -1.659 3.128 1.00 0.00 H new ATOM 0 HA LEU A 8 6.309 -4.307 3.190 1.00 0.00 H new ATOM 0 HB2 LEU A 8 3.366 -3.402 3.177 1.00 0.00 H new ATOM 0 HB3 LEU A 8 3.902 -5.057 3.391 1.00 0.00 H new ATOM 0 HG LEU A 8 5.010 -2.920 5.226 1.00 0.00 H new ATOM 0 HD11 LEU A 8 3.097 -3.293 6.759 1.00 0.00 H new ATOM 0 HD12 LEU A 8 2.552 -2.584 5.220 1.00 0.00 H new ATOM 0 HD13 LEU A 8 2.314 -4.320 5.534 1.00 0.00 H new ATOM 0 HD21 LEU A 8 5.061 -4.840 6.797 1.00 0.00 H new ATOM 0 HD22 LEU A 8 4.274 -5.864 5.572 1.00 0.00 H new ATOM 0 HD23 LEU A 8 5.913 -5.232 5.284 1.00 0.00 H new ATOM 122 N ALA A 9 5.703 -5.106 0.897 1.00 0.00 N ATOM 123 CA ALA A 9 5.595 -5.423 -0.554 1.00 0.00 C ATOM 124 C ALA A 9 4.131 -5.679 -0.932 1.00 0.00 C ATOM 125 O ALA A 9 3.352 -6.159 -0.133 1.00 0.00 O ATOM 126 CB ALA A 9 6.430 -6.687 -0.733 1.00 0.00 C ATOM 0 H ALA A 9 6.071 -5.859 1.478 1.00 0.00 H new ATOM 0 HA ALA A 9 5.943 -4.609 -1.189 1.00 0.00 H new ATOM 0 HB1 ALA A 9 6.406 -6.994 -1.779 1.00 0.00 H new ATOM 0 HB2 ALA A 9 7.460 -6.488 -0.437 1.00 0.00 H new ATOM 0 HB3 ALA A 9 6.021 -7.484 -0.112 1.00 0.00 H new ATOM 132 N CYS A 10 3.749 -5.360 -2.141 1.00 0.00 N ATOM 133 CA CYS A 10 2.332 -5.585 -2.557 1.00 0.00 C ATOM 134 C CYS A 10 2.213 -6.857 -3.399 1.00 0.00 C ATOM 135 O CYS A 10 3.136 -7.641 -3.497 1.00 0.00 O ATOM 136 CB CYS A 10 1.954 -4.359 -3.392 1.00 0.00 C ATOM 137 SG CYS A 10 3.019 -4.268 -4.853 1.00 0.00 S ATOM 0 H CYS A 10 4.354 -4.955 -2.856 1.00 0.00 H new ATOM 0 HA CYS A 10 1.675 -5.712 -1.696 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.909 -4.421 -3.695 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.060 -3.453 -2.795 1.00 0.00 H new ATOM 142 N GLY A 11 1.077 -7.062 -4.009 1.00 0.00 N ATOM 143 CA GLY A 11 0.885 -8.279 -4.847 1.00 0.00 C ATOM 144 C GLY A 11 -0.609 -8.595 -4.956 1.00 0.00 C ATOM 145 O GLY A 11 -1.038 -9.308 -5.842 1.00 0.00 O ATOM 0 H GLY A 11 0.272 -6.437 -3.963 1.00 0.00 H new ATOM 0 HA2 GLY A 11 1.307 -8.120 -5.839 1.00 0.00 H new ATOM 0 HA3 GLY A 11 1.415 -9.124 -4.407 1.00 0.00 H new ATOM 149 N ALA A 12 -1.405 -8.072 -4.063 1.00 0.00 N ATOM 150 CA ALA A 12 -2.870 -8.347 -4.121 1.00 0.00 C ATOM 151 C ALA A 12 -3.645 -7.275 -3.351 1.00 0.00 C ATOM 152 O ALA A 12 -3.128 -6.641 -2.449 1.00 0.00 O ATOM 153 CB ALA A 12 -3.044 -9.709 -3.454 1.00 0.00 C ATOM 0 H ALA A 12 -1.106 -7.468 -3.298 1.00 0.00 H new ATOM 0 HA ALA A 12 -3.248 -8.339 -5.143 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -4.099 -9.983 -3.457 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -2.473 -10.458 -4.002 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -2.685 -9.659 -2.426 1.00 0.00 H new ATOM 159 N SER A 13 -4.886 -7.071 -3.699 1.00 0.00 N ATOM 160 CA SER A 13 -5.703 -6.045 -2.991 1.00 0.00 C ATOM 161 C SER A 13 -5.821 -6.397 -1.506 1.00 0.00 C ATOM 162 O SER A 13 -5.648 -5.559 -0.643 1.00 0.00 O ATOM 163 CB SER A 13 -7.073 -6.099 -3.663 1.00 0.00 C ATOM 164 OG SER A 13 -7.591 -7.420 -3.566 1.00 0.00 O ATOM 0 H SER A 13 -5.370 -7.571 -4.444 1.00 0.00 H new ATOM 0 HA SER A 13 -5.259 -5.051 -3.048 1.00 0.00 H new ATOM 0 HB2 SER A 13 -7.753 -5.393 -3.186 1.00 0.00 H new ATOM 0 HB3 SER A 13 -6.990 -5.804 -4.709 1.00 0.00 H new ATOM 0 HG SER A 13 -8.471 -7.458 -3.995 1.00 0.00 H new ATOM 170 N ARG A 14 -6.116 -7.631 -1.203 1.00 0.00 N ATOM 171 CA ARG A 14 -6.248 -8.036 0.226 1.00 0.00 C ATOM 172 C ARG A 14 -4.918 -7.848 0.959 1.00 0.00 C ATOM 173 O ARG A 14 -4.885 -7.589 2.145 1.00 0.00 O ATOM 174 CB ARG A 14 -6.630 -9.516 0.188 1.00 0.00 C ATOM 175 CG ARG A 14 -6.741 -10.048 1.618 1.00 0.00 C ATOM 176 CD ARG A 14 -5.892 -11.312 1.763 1.00 0.00 C ATOM 177 NE ARG A 14 -5.345 -11.251 3.148 1.00 0.00 N ATOM 178 CZ ARG A 14 -6.124 -11.481 4.172 1.00 0.00 C ATOM 179 NH1 ARG A 14 -7.384 -11.767 3.986 1.00 0.00 N ATOM 180 NH2 ARG A 14 -5.642 -11.426 5.384 1.00 0.00 N ATOM 0 H ARG A 14 -6.271 -8.376 -1.882 1.00 0.00 H new ATOM 0 HA ARG A 14 -6.989 -7.436 0.754 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -7.578 -9.645 -0.335 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -5.881 -10.082 -0.366 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -6.406 -9.290 2.326 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -7.782 -10.268 1.855 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -6.492 -12.210 1.615 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -5.092 -11.337 1.023 1.00 0.00 H new ATOM 0 HE ARG A 14 -4.361 -11.029 3.297 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -7.763 -11.811 3.040 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -7.990 -11.946 4.787 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -4.658 -11.204 5.532 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -6.250 -11.605 6.183 1.00 0.00 H new ATOM 194 N GLU A 15 -3.820 -7.979 0.265 1.00 0.00 N ATOM 195 CA GLU A 15 -2.496 -7.810 0.929 1.00 0.00 C ATOM 196 C GLU A 15 -2.321 -6.367 1.405 1.00 0.00 C ATOM 197 O GLU A 15 -1.914 -6.120 2.522 1.00 0.00 O ATOM 198 CB GLU A 15 -1.463 -8.147 -0.147 1.00 0.00 C ATOM 199 CG GLU A 15 -0.069 -7.759 0.350 1.00 0.00 C ATOM 200 CD GLU A 15 0.835 -8.994 0.357 1.00 0.00 C ATOM 201 OE1 GLU A 15 0.492 -9.960 -0.306 1.00 0.00 O ATOM 202 OE2 GLU A 15 1.856 -8.953 1.024 1.00 0.00 O ATOM 0 H GLU A 15 -3.782 -8.195 -0.731 1.00 0.00 H new ATOM 0 HA GLU A 15 -2.393 -8.448 1.806 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -1.496 -9.212 -0.378 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -1.694 -7.614 -1.069 1.00 0.00 H new ATOM 0 HG2 GLU A 15 0.356 -6.988 -0.293 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -0.134 -7.337 1.353 1.00 0.00 H new ATOM 209 N CYS A 16 -2.618 -5.411 0.568 1.00 0.00 N ATOM 210 CA CYS A 16 -2.459 -3.987 0.985 1.00 0.00 C ATOM 211 C CYS A 16 -3.720 -3.497 1.705 1.00 0.00 C ATOM 212 O CYS A 16 -3.690 -2.524 2.433 1.00 0.00 O ATOM 213 CB CYS A 16 -2.243 -3.210 -0.315 1.00 0.00 C ATOM 214 SG CYS A 16 -1.011 -4.062 -1.337 1.00 0.00 S ATOM 0 H CYS A 16 -2.962 -5.552 -0.382 1.00 0.00 H new ATOM 0 HA CYS A 16 -1.629 -3.854 1.679 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.184 -3.123 -0.859 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.908 -2.197 -0.093 1.00 0.00 H new ATOM 219 N TYR A 17 -4.827 -4.161 1.513 1.00 0.00 N ATOM 220 CA TYR A 17 -6.083 -3.726 2.193 1.00 0.00 C ATOM 221 C TYR A 17 -5.954 -3.920 3.707 1.00 0.00 C ATOM 222 O TYR A 17 -6.295 -3.054 4.488 1.00 0.00 O ATOM 223 CB TYR A 17 -7.178 -4.632 1.624 1.00 0.00 C ATOM 224 CG TYR A 17 -8.406 -4.553 2.499 1.00 0.00 C ATOM 225 CD1 TYR A 17 -8.439 -5.234 3.721 1.00 0.00 C ATOM 226 CD2 TYR A 17 -9.510 -3.796 2.089 1.00 0.00 C ATOM 227 CE1 TYR A 17 -9.576 -5.158 4.533 1.00 0.00 C ATOM 228 CE2 TYR A 17 -10.646 -3.719 2.902 1.00 0.00 C ATOM 229 CZ TYR A 17 -10.679 -4.401 4.125 1.00 0.00 C ATOM 230 OH TYR A 17 -11.799 -4.325 4.927 1.00 0.00 O ATOM 0 H TYR A 17 -4.917 -4.984 0.917 1.00 0.00 H new ATOM 0 HA TYR A 17 -6.302 -2.672 2.025 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -7.424 -4.328 0.607 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -6.822 -5.661 1.572 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -7.587 -5.818 4.037 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -9.485 -3.272 1.145 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -9.602 -5.684 5.476 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -11.497 -3.134 2.587 1.00 0.00 H new ATOM 0 HH TYR A 17 -12.472 -3.758 4.496 1.00 0.00 H new ATOM 240 N ASP A 18 -5.462 -5.053 4.121 1.00 0.00 N ATOM 241 CA ASP A 18 -5.305 -5.319 5.579 1.00 0.00 C ATOM 242 C ASP A 18 -4.436 -4.232 6.235 1.00 0.00 C ATOM 243 O ASP A 18 -4.851 -3.602 7.188 1.00 0.00 O ATOM 244 CB ASP A 18 -4.628 -6.697 5.646 1.00 0.00 C ATOM 245 CG ASP A 18 -3.826 -6.833 6.944 1.00 0.00 C ATOM 246 OD1 ASP A 18 -4.393 -6.590 7.996 1.00 0.00 O ATOM 247 OD2 ASP A 18 -2.659 -7.179 6.862 1.00 0.00 O ATOM 0 H ASP A 18 -5.160 -5.811 3.509 1.00 0.00 H new ATOM 0 HA ASP A 18 -6.254 -5.307 6.115 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -5.381 -7.483 5.592 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -3.969 -6.828 4.788 1.00 0.00 H new ATOM 252 N PRO A 19 -3.254 -4.055 5.707 1.00 0.00 N ATOM 253 CA PRO A 19 -2.316 -3.042 6.256 1.00 0.00 C ATOM 254 C PRO A 19 -2.803 -1.618 5.970 1.00 0.00 C ATOM 255 O PRO A 19 -2.964 -0.816 6.867 1.00 0.00 O ATOM 256 CB PRO A 19 -1.011 -3.325 5.517 1.00 0.00 C ATOM 257 CG PRO A 19 -1.424 -4.001 4.251 1.00 0.00 C ATOM 258 CD PRO A 19 -2.680 -4.768 4.560 1.00 0.00 C ATOM 0 HA PRO A 19 -2.218 -3.107 7.340 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -0.465 -2.404 5.313 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -0.353 -3.962 6.108 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -1.601 -3.270 3.462 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -0.640 -4.670 3.896 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -3.363 -4.775 3.711 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -2.464 -5.808 4.803 1.00 0.00 H new ATOM 266 N CYS A 20 -3.031 -1.295 4.728 1.00 0.00 N ATOM 267 CA CYS A 20 -3.498 0.079 4.393 1.00 0.00 C ATOM 268 C CYS A 20 -4.728 0.430 5.225 1.00 0.00 C ATOM 269 O CYS A 20 -4.901 1.554 5.654 1.00 0.00 O ATOM 270 CB CYS A 20 -3.854 0.028 2.908 1.00 0.00 C ATOM 271 SG CYS A 20 -4.033 1.715 2.274 1.00 0.00 S ATOM 0 H CYS A 20 -2.915 -1.922 3.932 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.742 0.835 4.603 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.077 -0.500 2.354 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.781 -0.527 2.764 1.00 0.00 H new ATOM 276 N PHE A 21 -5.585 -0.524 5.457 1.00 0.00 N ATOM 277 CA PHE A 21 -6.806 -0.238 6.264 1.00 0.00 C ATOM 278 C PHE A 21 -6.430 -0.017 7.732 1.00 0.00 C ATOM 279 O PHE A 21 -7.051 0.760 8.430 1.00 0.00 O ATOM 280 CB PHE A 21 -7.694 -1.475 6.117 1.00 0.00 C ATOM 281 CG PHE A 21 -8.934 -1.304 6.962 1.00 0.00 C ATOM 282 CD1 PHE A 21 -10.026 -0.583 6.463 1.00 0.00 C ATOM 283 CD2 PHE A 21 -8.992 -1.862 8.245 1.00 0.00 C ATOM 284 CE1 PHE A 21 -11.175 -0.420 7.246 1.00 0.00 C ATOM 285 CE2 PHE A 21 -10.141 -1.699 9.029 1.00 0.00 C ATOM 286 CZ PHE A 21 -11.233 -0.978 8.529 1.00 0.00 C ATOM 0 H PHE A 21 -5.495 -1.484 5.126 1.00 0.00 H new ATOM 0 HA PHE A 21 -7.316 0.664 5.925 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -7.969 -1.617 5.072 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -7.149 -2.367 6.427 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -9.982 -0.152 5.474 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -8.150 -2.418 8.630 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -12.017 0.136 6.860 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -10.185 -2.129 10.019 1.00 0.00 H new ATOM 0 HZ PHE A 21 -12.120 -0.853 9.133 1.00 0.00 H new ATOM 296 N LYS A 22 -5.418 -0.692 8.206 1.00 0.00 N ATOM 297 CA LYS A 22 -5.007 -0.512 9.628 1.00 0.00 C ATOM 298 C LYS A 22 -3.967 0.607 9.743 1.00 0.00 C ATOM 299 O LYS A 22 -3.791 1.198 10.790 1.00 0.00 O ATOM 300 CB LYS A 22 -4.400 -1.851 10.042 1.00 0.00 C ATOM 301 CG LYS A 22 -3.692 -1.694 11.389 1.00 0.00 C ATOM 302 CD LYS A 22 -2.180 -1.641 11.167 1.00 0.00 C ATOM 303 CE LYS A 22 -1.496 -1.111 12.430 1.00 0.00 C ATOM 304 NZ LYS A 22 -2.128 -1.858 13.553 1.00 0.00 N ATOM 0 H LYS A 22 -4.860 -1.358 7.672 1.00 0.00 H new ATOM 0 HA LYS A 22 -5.846 -0.232 10.265 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -5.180 -2.609 10.115 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -3.694 -2.192 9.285 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -4.030 -0.784 11.885 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -3.945 -2.527 12.044 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -1.802 -2.635 10.926 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -1.949 -0.997 10.318 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -0.420 -1.283 12.398 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -1.644 -0.037 12.538 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -1.503 -1.831 14.383 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -3.040 -1.419 13.792 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -2.283 -2.846 13.269 1.00 0.00 H new ATOM 318 N ALA A 23 -3.275 0.901 8.675 1.00 0.00 N ATOM 319 CA ALA A 23 -2.246 1.981 8.725 1.00 0.00 C ATOM 320 C ALA A 23 -2.882 3.330 8.381 1.00 0.00 C ATOM 321 O ALA A 23 -3.028 4.192 9.225 1.00 0.00 O ATOM 322 CB ALA A 23 -1.209 1.592 7.669 1.00 0.00 C ATOM 0 H ALA A 23 -3.377 0.441 7.771 1.00 0.00 H new ATOM 0 HA ALA A 23 -1.800 2.082 9.715 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -0.416 2.340 7.645 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -0.783 0.620 7.918 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -1.688 1.539 6.691 1.00 0.00 H new ATOM 328 N PHE A 24 -3.265 3.518 7.149 1.00 0.00 N ATOM 329 CA PHE A 24 -3.897 4.809 6.755 1.00 0.00 C ATOM 330 C PHE A 24 -5.354 4.837 7.220 1.00 0.00 C ATOM 331 O PHE A 24 -5.884 5.869 7.581 1.00 0.00 O ATOM 332 CB PHE A 24 -3.824 4.834 5.230 1.00 0.00 C ATOM 333 CG PHE A 24 -2.398 5.064 4.796 1.00 0.00 C ATOM 334 CD1 PHE A 24 -1.674 6.146 5.310 1.00 0.00 C ATOM 335 CD2 PHE A 24 -1.800 4.195 3.877 1.00 0.00 C ATOM 336 CE1 PHE A 24 -0.351 6.358 4.906 1.00 0.00 C ATOM 337 CE2 PHE A 24 -0.477 4.406 3.472 1.00 0.00 C ATOM 338 CZ PHE A 24 0.248 5.488 3.987 1.00 0.00 C ATOM 0 H PHE A 24 -3.168 2.835 6.398 1.00 0.00 H new ATOM 0 HA PHE A 24 -3.399 5.670 7.201 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -4.191 3.892 4.823 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -4.466 5.623 4.838 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -2.136 6.817 6.018 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -2.360 3.361 3.480 1.00 0.00 H new ATOM 0 HE1 PHE A 24 0.208 7.193 5.303 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -0.015 3.735 2.763 1.00 0.00 H new ATOM 0 HZ PHE A 24 1.269 5.651 3.675 1.00 0.00 H new ATOM 348 N GLY A 25 -6.005 3.706 7.211 1.00 0.00 N ATOM 349 CA GLY A 25 -7.427 3.658 7.649 1.00 0.00 C ATOM 350 C GLY A 25 -8.309 3.273 6.463 1.00 0.00 C ATOM 351 O GLY A 25 -9.319 2.616 6.614 1.00 0.00 O ATOM 0 H GLY A 25 -5.612 2.812 6.918 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -7.547 2.935 8.456 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -7.731 4.628 8.043 1.00 0.00 H new ATOM 355 N ARG A 26 -7.934 3.677 5.281 1.00 0.00 N ATOM 356 CA ARG A 26 -8.750 3.333 4.082 1.00 0.00 C ATOM 357 C ARG A 26 -8.001 2.306 3.229 1.00 0.00 C ATOM 358 O ARG A 26 -6.809 2.412 3.020 1.00 0.00 O ATOM 359 CB ARG A 26 -8.918 4.647 3.308 1.00 0.00 C ATOM 360 CG ARG A 26 -9.249 5.799 4.268 1.00 0.00 C ATOM 361 CD ARG A 26 -10.758 6.049 4.274 1.00 0.00 C ATOM 362 NE ARG A 26 -11.089 6.353 5.696 1.00 0.00 N ATOM 363 CZ ARG A 26 -10.719 7.488 6.229 1.00 0.00 C ATOM 364 NH1 ARG A 26 -10.076 8.370 5.513 1.00 0.00 N ATOM 365 NH2 ARG A 26 -10.996 7.741 7.479 1.00 0.00 N ATOM 0 H ARG A 26 -7.098 4.230 5.093 1.00 0.00 H new ATOM 0 HA ARG A 26 -9.714 2.900 4.350 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -8.003 4.873 2.761 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -9.713 4.542 2.569 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -8.907 5.556 5.274 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -8.722 6.703 3.962 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -11.024 6.879 3.620 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -11.305 5.176 3.919 1.00 0.00 H new ATOM 0 HE ARG A 26 -11.606 5.673 6.254 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -9.861 8.174 4.535 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -9.788 9.255 5.931 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -11.501 7.054 8.039 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -10.708 8.626 7.896 1.00 0.00 H new ATOM 379 N ALA A 27 -8.685 1.312 2.735 1.00 0.00 N ATOM 380 CA ALA A 27 -7.999 0.286 1.900 1.00 0.00 C ATOM 381 C ALA A 27 -7.995 0.718 0.430 1.00 0.00 C ATOM 382 O ALA A 27 -8.117 -0.094 -0.466 1.00 0.00 O ATOM 383 CB ALA A 27 -8.816 -0.991 2.084 1.00 0.00 C ATOM 0 H ALA A 27 -9.685 1.166 2.872 1.00 0.00 H new ATOM 0 HA ALA A 27 -6.958 0.145 2.192 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -8.371 -1.795 1.498 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -8.822 -1.271 3.138 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -9.839 -0.820 1.748 1.00 0.00 H new ATOM 389 N HIS A 28 -7.854 1.991 0.179 1.00 0.00 N ATOM 390 CA HIS A 28 -7.839 2.482 -1.230 1.00 0.00 C ATOM 391 C HIS A 28 -6.395 2.614 -1.725 1.00 0.00 C ATOM 392 O HIS A 28 -5.792 3.667 -1.637 1.00 0.00 O ATOM 393 CB HIS A 28 -8.514 3.852 -1.173 1.00 0.00 C ATOM 394 CG HIS A 28 -8.890 4.287 -2.562 1.00 0.00 C ATOM 395 ND1 HIS A 28 -9.099 5.618 -2.889 1.00 0.00 N ATOM 396 CD2 HIS A 28 -9.100 3.579 -3.720 1.00 0.00 C ATOM 397 CE1 HIS A 28 -9.417 5.670 -4.195 1.00 0.00 C ATOM 398 NE2 HIS A 28 -9.432 4.455 -4.750 1.00 0.00 N ATOM 0 H HIS A 28 -7.748 2.714 0.890 1.00 0.00 H new ATOM 0 HA HIS A 28 -8.349 1.803 -1.914 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -9.402 3.805 -0.543 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -7.841 4.582 -0.722 1.00 0.00 H new ATOM 0 HD1 HIS A 28 -9.025 6.413 -2.255 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -9.020 2.506 -3.817 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -9.634 6.583 -4.730 1.00 0.00 H new ATOM 406 N GLY A 29 -5.831 1.554 -2.240 1.00 0.00 N ATOM 407 CA GLY A 29 -4.426 1.630 -2.728 1.00 0.00 C ATOM 408 C GLY A 29 -4.195 0.609 -3.841 1.00 0.00 C ATOM 409 O GLY A 29 -5.117 -0.008 -4.338 1.00 0.00 O ATOM 0 H GLY A 29 -6.281 0.644 -2.343 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -4.216 2.634 -3.097 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -3.737 1.442 -1.904 1.00 0.00 H new ATOM 413 N LYS A 30 -2.965 0.434 -4.236 1.00 0.00 N ATOM 414 CA LYS A 30 -2.654 -0.538 -5.321 1.00 0.00 C ATOM 415 C LYS A 30 -1.309 -1.215 -5.049 1.00 0.00 C ATOM 416 O LYS A 30 -0.753 -1.108 -3.974 1.00 0.00 O ATOM 417 CB LYS A 30 -2.573 0.314 -6.587 1.00 0.00 C ATOM 418 CG LYS A 30 -3.419 -0.318 -7.694 1.00 0.00 C ATOM 419 CD LYS A 30 -3.560 0.672 -8.853 1.00 0.00 C ATOM 420 CE LYS A 30 -4.539 1.782 -8.462 1.00 0.00 C ATOM 421 NZ LYS A 30 -5.083 2.286 -9.754 1.00 0.00 N ATOM 0 H LYS A 30 -2.158 0.925 -3.852 1.00 0.00 H new ATOM 0 HA LYS A 30 -3.399 -1.329 -5.401 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -2.926 1.324 -6.379 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -1.536 0.399 -6.913 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -2.952 -1.239 -8.043 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -4.403 -0.585 -7.308 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -2.588 1.100 -9.100 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -3.916 0.156 -9.744 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -5.334 1.400 -7.821 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -4.036 2.575 -7.909 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -5.763 3.051 -9.570 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -4.305 2.649 -10.340 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -5.562 1.511 -10.255 1.00 0.00 H new ATOM 435 N CYS A 31 -0.777 -1.902 -6.022 1.00 0.00 N ATOM 436 CA CYS A 31 0.538 -2.578 -5.831 1.00 0.00 C ATOM 437 C CYS A 31 1.558 -1.999 -6.814 1.00 0.00 C ATOM 438 O CYS A 31 1.630 -2.404 -7.957 1.00 0.00 O ATOM 439 CB CYS A 31 0.275 -4.055 -6.129 1.00 0.00 C ATOM 440 SG CYS A 31 1.848 -4.921 -6.366 1.00 0.00 S ATOM 0 H CYS A 31 -1.197 -2.025 -6.943 1.00 0.00 H new ATOM 0 HA CYS A 31 0.941 -2.439 -4.828 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -0.280 -4.508 -5.308 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -0.342 -4.151 -7.022 1.00 0.00 H new ATOM 445 N MET A 32 2.340 -1.049 -6.382 1.00 0.00 N ATOM 446 CA MET A 32 3.347 -0.441 -7.298 1.00 0.00 C ATOM 447 C MET A 32 4.723 -0.406 -6.628 1.00 0.00 C ATOM 448 O MET A 32 4.839 -0.497 -5.422 1.00 0.00 O ATOM 449 CB MET A 32 2.837 0.978 -7.553 1.00 0.00 C ATOM 450 CG MET A 32 2.896 1.283 -9.050 1.00 0.00 C ATOM 451 SD MET A 32 1.278 0.964 -9.795 1.00 0.00 S ATOM 452 CE MET A 32 1.864 -0.004 -11.208 1.00 0.00 C ATOM 0 H MET A 32 2.326 -0.667 -5.436 1.00 0.00 H new ATOM 0 HA MET A 32 3.462 -1.008 -8.222 1.00 0.00 H new ATOM 0 HB2 MET A 32 1.814 1.078 -7.191 1.00 0.00 H new ATOM 0 HB3 MET A 32 3.442 1.697 -7.001 1.00 0.00 H new ATOM 0 HG2 MET A 32 3.183 2.322 -9.209 1.00 0.00 H new ATOM 0 HG3 MET A 32 3.656 0.666 -9.528 1.00 0.00 H new ATOM 0 HE1 MET A 32 1.013 -0.311 -11.816 1.00 0.00 H new ATOM 0 HE2 MET A 32 2.540 0.603 -11.810 1.00 0.00 H new ATOM 0 HE3 MET A 32 2.392 -0.888 -10.850 1.00 0.00 H new ATOM 462 N ASN A 33 5.764 -0.275 -7.403 1.00 0.00 N ATOM 463 CA ASN A 33 7.132 -0.234 -6.814 1.00 0.00 C ATOM 464 C ASN A 33 7.359 -1.459 -5.924 1.00 0.00 C ATOM 465 O ASN A 33 8.033 -1.390 -4.915 1.00 0.00 O ATOM 466 CB ASN A 33 7.164 1.051 -5.988 1.00 0.00 C ATOM 467 CG ASN A 33 7.591 2.219 -6.879 1.00 0.00 C ATOM 468 OD1 ASN A 33 8.614 2.833 -6.648 1.00 0.00 O ATOM 469 ND2 ASN A 33 6.846 2.555 -7.897 1.00 0.00 N ATOM 0 H ASN A 33 5.726 -0.195 -8.419 1.00 0.00 H new ATOM 0 HA ASN A 33 7.914 -0.248 -7.573 1.00 0.00 H new ATOM 0 HB2 ASN A 33 6.180 1.246 -5.561 1.00 0.00 H new ATOM 0 HB3 ASN A 33 7.858 0.943 -5.154 1.00 0.00 H new ATOM 0 HD21 ASN A 33 7.123 3.332 -8.497 1.00 0.00 H new ATOM 0 HD22 ASN A 33 5.987 2.041 -8.092 1.00 0.00 H new ATOM 476 N ASN A 34 6.794 -2.579 -6.292 1.00 0.00 N ATOM 477 CA ASN A 34 6.964 -3.819 -5.478 1.00 0.00 C ATOM 478 C ASN A 34 6.410 -3.617 -4.064 1.00 0.00 C ATOM 479 O ASN A 34 6.620 -4.428 -3.184 1.00 0.00 O ATOM 480 CB ASN A 34 8.472 -4.074 -5.440 1.00 0.00 C ATOM 481 CG ASN A 34 8.866 -4.952 -6.628 1.00 0.00 C ATOM 482 OD1 ASN A 34 9.881 -5.620 -6.595 1.00 0.00 O ATOM 483 ND2 ASN A 34 8.102 -4.979 -7.686 1.00 0.00 N ATOM 0 H ASN A 34 6.218 -2.689 -7.127 1.00 0.00 H new ATOM 0 HA ASN A 34 6.423 -4.663 -5.905 1.00 0.00 H new ATOM 0 HB2 ASN A 34 9.013 -3.129 -5.476 1.00 0.00 H new ATOM 0 HB3 ASN A 34 8.746 -4.563 -4.505 1.00 0.00 H new ATOM 0 HD21 ASN A 34 8.357 -5.560 -8.484 1.00 0.00 H new ATOM 0 HD22 ASN A 34 7.250 -4.419 -7.714 1.00 0.00 H new ATOM 490 N LYS A 35 5.695 -2.549 -3.841 1.00 0.00 N ATOM 491 CA LYS A 35 5.122 -2.308 -2.485 1.00 0.00 C ATOM 492 C LYS A 35 3.713 -1.725 -2.608 1.00 0.00 C ATOM 493 O LYS A 35 3.352 -1.163 -3.623 1.00 0.00 O ATOM 494 CB LYS A 35 6.066 -1.303 -1.823 1.00 0.00 C ATOM 495 CG LYS A 35 7.368 -2.005 -1.429 1.00 0.00 C ATOM 496 CD LYS A 35 8.505 -0.982 -1.393 1.00 0.00 C ATOM 497 CE LYS A 35 9.844 -1.693 -1.600 1.00 0.00 C ATOM 498 NZ LYS A 35 10.655 -1.345 -0.399 1.00 0.00 N ATOM 0 H LYS A 35 5.483 -1.834 -4.537 1.00 0.00 H new ATOM 0 HA LYS A 35 5.038 -3.225 -1.902 1.00 0.00 H new ATOM 0 HB2 LYS A 35 6.277 -0.481 -2.507 1.00 0.00 H new ATOM 0 HB3 LYS A 35 5.593 -0.870 -0.941 1.00 0.00 H new ATOM 0 HG2 LYS A 35 7.258 -2.478 -0.453 1.00 0.00 H new ATOM 0 HG3 LYS A 35 7.598 -2.796 -2.143 1.00 0.00 H new ATOM 0 HD2 LYS A 35 8.357 -0.231 -2.169 1.00 0.00 H new ATOM 0 HD3 LYS A 35 8.505 -0.457 -0.438 1.00 0.00 H new ATOM 0 HE2 LYS A 35 9.709 -2.771 -1.686 1.00 0.00 H new ATOM 0 HE3 LYS A 35 10.331 -1.358 -2.516 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 11.589 -1.797 -0.468 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 10.773 -0.313 -0.347 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 10.170 -1.682 0.457 1.00 0.00 H new ATOM 512 N CYS A 36 2.911 -1.856 -1.586 1.00 0.00 N ATOM 513 CA CYS A 36 1.527 -1.308 -1.661 1.00 0.00 C ATOM 514 C CYS A 36 1.573 0.219 -1.656 1.00 0.00 C ATOM 515 O CYS A 36 2.219 0.828 -0.827 1.00 0.00 O ATOM 516 CB CYS A 36 0.813 -1.829 -0.411 1.00 0.00 C ATOM 517 SG CYS A 36 0.757 -3.638 -0.454 1.00 0.00 S ATOM 0 H CYS A 36 3.152 -2.316 -0.708 1.00 0.00 H new ATOM 0 HA CYS A 36 1.012 -1.613 -2.572 1.00 0.00 H new ATOM 0 HB2 CYS A 36 1.334 -1.492 0.485 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -0.198 -1.425 -0.362 1.00 0.00 H new ATOM 522 N ARG A 37 0.898 0.844 -2.579 1.00 0.00 N ATOM 523 CA ARG A 37 0.912 2.331 -2.625 1.00 0.00 C ATOM 524 C ARG A 37 -0.514 2.876 -2.517 1.00 0.00 C ATOM 525 O ARG A 37 -1.216 3.005 -3.500 1.00 0.00 O ATOM 526 CB ARG A 37 1.524 2.678 -3.982 1.00 0.00 C ATOM 527 CG ARG A 37 2.509 3.836 -3.816 1.00 0.00 C ATOM 528 CD ARG A 37 3.680 3.652 -4.785 1.00 0.00 C ATOM 529 NE ARG A 37 4.900 3.803 -3.945 1.00 0.00 N ATOM 530 CZ ARG A 37 5.289 2.826 -3.170 1.00 0.00 C ATOM 531 NH1 ARG A 37 4.616 1.706 -3.133 1.00 0.00 N ATOM 532 NH2 ARG A 37 6.355 2.969 -2.430 1.00 0.00 N ATOM 0 H ARG A 37 0.339 0.391 -3.302 1.00 0.00 H new ATOM 0 HA ARG A 37 1.478 2.767 -1.802 1.00 0.00 H new ATOM 0 HB2 ARG A 37 2.035 1.808 -4.396 1.00 0.00 H new ATOM 0 HB3 ARG A 37 0.739 2.952 -4.687 1.00 0.00 H new ATOM 0 HG2 ARG A 37 2.008 4.784 -4.010 1.00 0.00 H new ATOM 0 HG3 ARG A 37 2.874 3.873 -2.790 1.00 0.00 H new ATOM 0 HD2 ARG A 37 3.648 2.673 -5.262 1.00 0.00 H new ATOM 0 HD3 ARG A 37 3.654 4.396 -5.582 1.00 0.00 H new ATOM 0 HE ARG A 37 5.434 4.672 -3.975 1.00 0.00 H new ATOM 0 HH11 ARG A 37 3.783 1.592 -3.711 1.00 0.00 H new ATOM 0 HH12 ARG A 37 4.924 0.946 -2.526 1.00 0.00 H new ATOM 0 HH21 ARG A 37 6.882 3.842 -2.458 1.00 0.00 H new ATOM 0 HH22 ARG A 37 6.661 2.208 -1.824 1.00 0.00 H new ATOM 546 N CYS A 38 -0.945 3.197 -1.329 1.00 0.00 N ATOM 547 CA CYS A 38 -2.323 3.738 -1.160 1.00 0.00 C ATOM 548 C CYS A 38 -2.350 5.214 -1.554 1.00 0.00 C ATOM 549 O CYS A 38 -1.448 5.965 -1.239 1.00 0.00 O ATOM 550 CB CYS A 38 -2.638 3.562 0.325 1.00 0.00 C ATOM 551 SG CYS A 38 -2.759 1.797 0.708 1.00 0.00 S ATOM 0 H CYS A 38 -0.404 3.108 -0.469 1.00 0.00 H new ATOM 0 HA CYS A 38 -3.055 3.229 -1.787 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -1.859 4.024 0.931 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -3.573 4.064 0.572 1.00 0.00 H new ATOM 556 N TYR A 39 -3.371 5.639 -2.246 1.00 0.00 N ATOM 557 CA TYR A 39 -3.436 7.070 -2.660 1.00 0.00 C ATOM 558 C TYR A 39 -4.750 7.707 -2.200 1.00 0.00 C ATOM 559 O TYR A 39 -5.755 7.042 -2.041 1.00 0.00 O ATOM 560 CB TYR A 39 -3.352 7.049 -4.187 1.00 0.00 C ATOM 561 CG TYR A 39 -4.317 6.025 -4.737 1.00 0.00 C ATOM 562 CD1 TYR A 39 -3.943 4.678 -4.810 1.00 0.00 C ATOM 563 CD2 TYR A 39 -5.585 6.424 -5.175 1.00 0.00 C ATOM 564 CE1 TYR A 39 -4.839 3.729 -5.322 1.00 0.00 C ATOM 565 CE2 TYR A 39 -6.480 5.477 -5.687 1.00 0.00 C ATOM 566 CZ TYR A 39 -6.107 4.129 -5.760 1.00 0.00 C ATOM 567 OH TYR A 39 -6.990 3.195 -6.265 1.00 0.00 O ATOM 0 H TYR A 39 -4.159 5.062 -2.541 1.00 0.00 H new ATOM 0 HA TYR A 39 -2.633 7.659 -2.216 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -3.587 8.035 -4.587 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -2.336 6.811 -4.502 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -2.965 4.370 -4.472 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -5.873 7.463 -5.118 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -4.551 2.690 -5.378 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -7.458 5.786 -6.026 1.00 0.00 H new ATOM 0 HH TYR A 39 -7.909 3.480 -6.080 1.00 0.00 H new ATOM 577 N THR A 40 -4.746 8.994 -1.984 1.00 0.00 N ATOM 578 CA THR A 40 -5.989 9.681 -1.533 1.00 0.00 C ATOM 579 C THR A 40 -6.406 10.743 -2.554 1.00 0.00 C ATOM 580 O THR A 40 -5.705 11.736 -2.668 1.00 0.00 O ATOM 581 CB THR A 40 -5.620 10.331 -0.198 1.00 0.00 C ATOM 582 OG1 THR A 40 -4.364 10.986 -0.322 1.00 0.00 O ATOM 583 CG2 THR A 40 -5.533 9.255 0.885 1.00 0.00 C ATOM 584 OXT THR A 40 -7.419 10.545 -3.205 1.00 0.00 O ATOM 0 H THR A 40 -3.934 9.600 -2.101 1.00 0.00 H new ATOM 0 HA THR A 40 -6.829 8.993 -1.432 1.00 0.00 H new ATOM 0 HB THR A 40 -6.383 11.060 0.076 1.00 0.00 H new ATOM 0 HG1 THR A 40 -4.344 11.501 -1.156 1.00 0.00 H new ATOM 0 HG21 THR A 40 -5.270 9.717 1.837 1.00 0.00 H new ATOM 0 HG22 THR A 40 -6.497 8.754 0.979 1.00 0.00 H new ATOM 0 HG23 THR A 40 -4.770 8.526 0.613 1.00 0.00 H new