USER MOD reduce.3.24.130724 H: found=0, std=0, add=322, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 321 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 THR OG1 : rot -170:sc= -0.362 USER MOD Single : A 19 THR OG1 : rot 180:sc= -0.139 USER MOD Single : A 21 LYS NZ :NH3+ -145:sc= 0.668 (180deg=0.226) USER MOD Single : A 23 ASN : amide:sc= -5.48! C(o=-5.5!,f=-3.7!) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 86:sc= 1.22 USER MOD Single : A 29 SER OG : rot 48:sc= 1.22 USER MOD Single : A 30 ASN : amide:sc= -0.0518 K(o=-0.052,f=-1.2) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 HIS : no HD1:sc= -5.29! K(o=-5.3!,f=-3) USER MOD Single : A 41 GLN : amide:sc= 0 K(o=0,f=-1.3!) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 121 N PRO A 8 -8.096 -1.172 -4.610 1.00 0.00 N ATOM 122 CA PRO A 8 -6.678 -1.567 -4.358 1.00 0.00 C ATOM 123 C PRO A 8 -6.110 -2.410 -5.498 1.00 0.00 C ATOM 124 O PRO A 8 -6.860 -2.954 -6.307 1.00 0.00 O ATOM 125 CB PRO A 8 -6.754 -2.356 -3.045 1.00 0.00 C ATOM 126 CG PRO A 8 -8.127 -2.944 -3.043 1.00 0.00 C ATOM 127 CD PRO A 8 -9.023 -1.908 -3.720 1.00 0.00 C ATOM 0 HA PRO A 8 -6.008 -0.710 -4.295 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -5.990 -3.132 -3.003 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -6.598 -1.708 -2.183 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -8.148 -3.891 -3.582 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -8.464 -3.148 -2.027 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -9.828 -2.381 -4.283 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -9.490 -1.245 -2.992 1.00 0.00 H new ATOM 135 N LEU A 9 -4.776 -2.500 -5.571 1.00 0.00 N ATOM 136 CA LEU A 9 -4.123 -3.273 -6.637 1.00 0.00 C ATOM 137 C LEU A 9 -2.991 -4.131 -6.068 1.00 0.00 C ATOM 138 O LEU A 9 -2.021 -3.610 -5.521 1.00 0.00 O ATOM 139 CB LEU A 9 -3.546 -2.308 -7.689 1.00 0.00 C ATOM 140 CG LEU A 9 -3.352 -3.023 -9.038 1.00 0.00 C ATOM 141 CD1 LEU A 9 -2.853 -2.016 -10.083 1.00 0.00 C ATOM 142 CD2 LEU A 9 -2.323 -4.156 -8.899 1.00 0.00 C ATOM 0 H LEU A 9 -4.135 -2.054 -4.915 1.00 0.00 H new ATOM 0 HA LEU A 9 -4.864 -3.928 -7.095 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -4.216 -1.458 -7.816 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -2.592 -1.912 -7.341 1.00 0.00 H new ATOM 0 HG LEU A 9 -4.307 -3.445 -9.352 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -2.715 -2.522 -11.039 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -3.586 -1.217 -10.197 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -1.903 -1.593 -9.756 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -2.196 -4.653 -9.861 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -1.368 -3.742 -8.576 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -2.674 -4.878 -8.162 1.00 0.00 H new ATOM 154 N LEU A 10 -3.107 -5.448 -6.235 1.00 0.00 N ATOM 155 CA LEU A 10 -2.074 -6.376 -5.771 1.00 0.00 C ATOM 156 C LEU A 10 -1.039 -6.577 -6.868 1.00 0.00 C ATOM 157 O LEU A 10 -1.388 -6.773 -8.031 1.00 0.00 O ATOM 158 CB LEU A 10 -2.704 -7.715 -5.363 1.00 0.00 C ATOM 159 CG LEU A 10 -1.600 -8.715 -4.925 1.00 0.00 C ATOM 160 CD1 LEU A 10 -2.071 -9.524 -3.711 1.00 0.00 C ATOM 161 CD2 LEU A 10 -1.286 -9.683 -6.073 1.00 0.00 C ATOM 0 H LEU A 10 -3.904 -5.897 -6.687 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.580 -5.956 -4.895 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.409 -7.560 -4.546 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -3.269 -8.129 -6.198 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.706 -8.149 -4.663 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.289 -10.222 -3.413 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.288 -8.847 -2.885 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.972 -10.079 -3.971 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.511 -10.381 -5.758 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.187 -10.236 -6.339 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -0.937 -9.120 -6.939 1.00 0.00 H new ATOM 173 N ILE A 11 0.244 -6.503 -6.501 1.00 0.00 N ATOM 174 CA ILE A 11 1.324 -6.652 -7.473 1.00 0.00 C ATOM 175 C ILE A 11 2.050 -7.972 -7.255 1.00 0.00 C ATOM 176 O ILE A 11 2.318 -8.709 -8.204 1.00 0.00 O ATOM 177 CB ILE A 11 2.301 -5.466 -7.333 1.00 0.00 C ATOM 178 CG1 ILE A 11 2.396 -5.047 -5.860 1.00 0.00 C ATOM 179 CG2 ILE A 11 1.804 -4.270 -8.147 1.00 0.00 C ATOM 180 CD1 ILE A 11 3.569 -4.072 -5.645 1.00 0.00 C ATOM 0 H ILE A 11 0.556 -6.342 -5.543 1.00 0.00 H new ATOM 0 HA ILE A 11 0.909 -6.656 -8.481 1.00 0.00 H new ATOM 0 HB ILE A 11 3.278 -5.778 -7.701 1.00 0.00 H new ATOM 0 HG12 ILE A 11 1.463 -4.575 -5.550 1.00 0.00 H new ATOM 0 HG13 ILE A 11 2.531 -5.929 -5.234 1.00 0.00 H new ATOM 0 HG21 ILE A 11 2.503 -3.441 -8.039 1.00 0.00 H new ATOM 0 HG22 ILE A 11 1.733 -4.550 -9.198 1.00 0.00 H new ATOM 0 HG23 ILE A 11 0.822 -3.966 -7.785 1.00 0.00 H new ATOM 0 HD11 ILE A 11 3.618 -3.788 -4.594 1.00 0.00 H new ATOM 0 HD12 ILE A 11 4.502 -4.556 -5.934 1.00 0.00 H new ATOM 0 HD13 ILE A 11 3.418 -3.181 -6.255 1.00 0.00 H new ATOM 192 N GLY A 12 2.364 -8.262 -5.999 1.00 0.00 N ATOM 193 CA GLY A 12 3.059 -9.493 -5.667 1.00 0.00 C ATOM 194 C GLY A 12 3.318 -9.594 -4.175 1.00 0.00 C ATOM 195 O GLY A 12 2.670 -8.931 -3.367 1.00 0.00 O ATOM 0 H GLY A 12 2.149 -7.665 -5.201 1.00 0.00 H new ATOM 0 HA2 GLY A 12 2.467 -10.347 -5.994 1.00 0.00 H new ATOM 0 HA3 GLY A 12 4.005 -9.536 -6.206 1.00 0.00 H new ATOM 199 N THR A 13 4.280 -10.432 -3.826 1.00 0.00 N ATOM 200 CA THR A 13 4.659 -10.643 -2.432 1.00 0.00 C ATOM 201 C THR A 13 5.920 -9.864 -2.107 1.00 0.00 C ATOM 202 O THR A 13 6.640 -9.425 -3.000 1.00 0.00 O ATOM 203 CB THR A 13 4.911 -12.130 -2.176 1.00 0.00 C ATOM 204 OG1 THR A 13 6.027 -12.557 -2.946 1.00 0.00 O ATOM 205 CG2 THR A 13 3.677 -12.934 -2.575 1.00 0.00 C ATOM 0 H THR A 13 4.819 -10.984 -4.493 1.00 0.00 H new ATOM 0 HA THR A 13 3.844 -10.295 -1.797 1.00 0.00 H new ATOM 0 HB THR A 13 5.116 -12.288 -1.117 1.00 0.00 H new ATOM 0 HG1 THR A 13 6.095 -13.534 -2.909 1.00 0.00 H new ATOM 0 HG21 THR A 13 3.858 -13.993 -2.392 1.00 0.00 H new ATOM 0 HG22 THR A 13 2.822 -12.605 -1.985 1.00 0.00 H new ATOM 0 HG23 THR A 13 3.468 -12.779 -3.634 1.00 0.00 H new ATOM 213 N CYS A 14 6.183 -9.705 -0.823 1.00 0.00 N ATOM 214 CA CYS A 14 7.372 -8.985 -0.392 1.00 0.00 C ATOM 215 C CYS A 14 8.631 -9.659 -0.936 1.00 0.00 C ATOM 216 O CYS A 14 9.723 -9.098 -0.859 1.00 0.00 O ATOM 217 CB CYS A 14 7.417 -8.932 1.149 1.00 0.00 C ATOM 218 SG CYS A 14 6.961 -7.273 1.735 1.00 0.00 S ATOM 0 H CYS A 14 5.598 -10.059 -0.066 1.00 0.00 H new ATOM 0 HA CYS A 14 7.331 -7.968 -0.783 1.00 0.00 H new ATOM 0 HB2 CYS A 14 6.734 -9.673 1.565 1.00 0.00 H new ATOM 0 HB3 CYS A 14 8.417 -9.187 1.500 1.00 0.00 H new ATOM 223 N ILE A 15 8.477 -10.864 -1.478 1.00 0.00 N ATOM 224 CA ILE A 15 9.617 -11.582 -2.014 1.00 0.00 C ATOM 225 C ILE A 15 10.110 -10.914 -3.284 1.00 0.00 C ATOM 226 O ILE A 15 11.312 -10.752 -3.493 1.00 0.00 O ATOM 227 CB ILE A 15 9.229 -13.034 -2.288 1.00 0.00 C ATOM 228 CG1 ILE A 15 8.954 -13.724 -0.952 1.00 0.00 C ATOM 229 CG2 ILE A 15 10.378 -13.750 -3.002 1.00 0.00 C ATOM 230 CD1 ILE A 15 8.267 -15.065 -1.198 1.00 0.00 C ATOM 0 H ILE A 15 7.585 -11.354 -1.555 1.00 0.00 H new ATOM 0 HA ILE A 15 10.425 -11.565 -1.283 1.00 0.00 H new ATOM 0 HB ILE A 15 8.341 -13.068 -2.920 1.00 0.00 H new ATOM 0 HG12 ILE A 15 9.888 -13.877 -0.411 1.00 0.00 H new ATOM 0 HG13 ILE A 15 8.324 -13.091 -0.327 1.00 0.00 H new ATOM 0 HG21 ILE A 15 10.097 -14.785 -3.196 1.00 0.00 H new ATOM 0 HG22 ILE A 15 10.588 -13.248 -3.947 1.00 0.00 H new ATOM 0 HG23 ILE A 15 11.268 -13.727 -2.373 1.00 0.00 H new ATOM 0 HD11 ILE A 15 8.072 -15.555 -0.244 1.00 0.00 H new ATOM 0 HD12 ILE A 15 7.325 -14.901 -1.720 1.00 0.00 H new ATOM 0 HD13 ILE A 15 8.913 -15.699 -1.806 1.00 0.00 H new ATOM 242 N GLU A 16 9.161 -10.541 -4.134 1.00 0.00 N ATOM 243 CA GLU A 16 9.472 -9.899 -5.402 1.00 0.00 C ATOM 244 C GLU A 16 9.331 -8.380 -5.295 1.00 0.00 C ATOM 245 O GLU A 16 10.052 -7.637 -5.958 1.00 0.00 O ATOM 246 CB GLU A 16 8.544 -10.466 -6.476 1.00 0.00 C ATOM 247 CG GLU A 16 7.121 -10.629 -5.921 1.00 0.00 C ATOM 248 CD GLU A 16 6.121 -10.740 -7.072 1.00 0.00 C ATOM 249 OE1 GLU A 16 6.344 -10.105 -8.091 1.00 0.00 O ATOM 250 OE2 GLU A 16 5.149 -11.460 -6.919 1.00 0.00 O ATOM 0 H GLU A 16 8.164 -10.674 -3.965 1.00 0.00 H new ATOM 0 HA GLU A 16 10.508 -10.104 -5.673 1.00 0.00 H new ATOM 0 HB2 GLU A 16 8.530 -9.803 -7.341 1.00 0.00 H new ATOM 0 HB3 GLU A 16 8.920 -11.430 -6.819 1.00 0.00 H new ATOM 0 HG2 GLU A 16 7.066 -11.519 -5.294 1.00 0.00 H new ATOM 0 HG3 GLU A 16 6.868 -9.777 -5.289 1.00 0.00 H new ATOM 257 N PHE A 17 8.413 -7.927 -4.441 1.00 0.00 N ATOM 258 CA PHE A 17 8.193 -6.490 -4.227 1.00 0.00 C ATOM 259 C PHE A 17 8.418 -6.138 -2.753 1.00 0.00 C ATOM 260 O PHE A 17 7.464 -6.015 -1.990 1.00 0.00 O ATOM 261 CB PHE A 17 6.758 -6.121 -4.651 1.00 0.00 C ATOM 262 CG PHE A 17 6.729 -5.890 -6.149 1.00 0.00 C ATOM 263 CD1 PHE A 17 6.957 -6.959 -7.017 1.00 0.00 C ATOM 264 CD2 PHE A 17 6.500 -4.609 -6.665 1.00 0.00 C ATOM 265 CE1 PHE A 17 6.957 -6.759 -8.394 1.00 0.00 C ATOM 266 CE2 PHE A 17 6.497 -4.405 -8.049 1.00 0.00 C ATOM 267 CZ PHE A 17 6.727 -5.481 -8.917 1.00 0.00 C ATOM 0 H PHE A 17 7.808 -8.531 -3.885 1.00 0.00 H new ATOM 0 HA PHE A 17 8.901 -5.922 -4.831 1.00 0.00 H new ATOM 0 HB2 PHE A 17 6.068 -6.920 -4.380 1.00 0.00 H new ATOM 0 HB3 PHE A 17 6.429 -5.224 -4.126 1.00 0.00 H new ATOM 0 HD1 PHE A 17 7.134 -7.947 -6.618 1.00 0.00 H new ATOM 0 HD2 PHE A 17 6.326 -3.779 -5.996 1.00 0.00 H new ATOM 0 HE1 PHE A 17 7.135 -7.591 -9.060 1.00 0.00 H new ATOM 0 HE2 PHE A 17 6.317 -3.418 -8.449 1.00 0.00 H new ATOM 0 HZ PHE A 17 6.727 -5.325 -9.986 1.00 0.00 H new ATOM 277 N PRO A 18 9.662 -5.980 -2.346 1.00 0.00 N ATOM 278 CA PRO A 18 10.015 -5.643 -0.933 1.00 0.00 C ATOM 279 C PRO A 18 9.158 -4.503 -0.393 1.00 0.00 C ATOM 280 O PRO A 18 8.289 -4.004 -1.087 1.00 0.00 O ATOM 281 CB PRO A 18 11.495 -5.250 -1.009 1.00 0.00 C ATOM 282 CG PRO A 18 12.026 -5.994 -2.193 1.00 0.00 C ATOM 283 CD PRO A 18 10.867 -6.094 -3.190 1.00 0.00 C ATOM 0 HA PRO A 18 9.837 -6.473 -0.250 1.00 0.00 H new ATOM 0 HB2 PRO A 18 11.613 -4.173 -1.133 1.00 0.00 H new ATOM 0 HB3 PRO A 18 12.025 -5.526 -0.098 1.00 0.00 H new ATOM 0 HG2 PRO A 18 12.874 -5.470 -2.634 1.00 0.00 H new ATOM 0 HG3 PRO A 18 12.378 -6.984 -1.905 1.00 0.00 H new ATOM 0 HD2 PRO A 18 10.910 -5.299 -3.934 1.00 0.00 H new ATOM 0 HD3 PRO A 18 10.887 -7.039 -3.732 1.00 0.00 H new ATOM 291 N THR A 19 9.398 -4.103 0.845 1.00 0.00 N ATOM 292 CA THR A 19 8.615 -3.028 1.449 1.00 0.00 C ATOM 293 C THR A 19 8.720 -1.744 0.647 1.00 0.00 C ATOM 294 O THR A 19 7.716 -1.154 0.245 1.00 0.00 O ATOM 295 CB THR A 19 9.148 -2.765 2.846 1.00 0.00 C ATOM 296 OG1 THR A 19 10.550 -2.544 2.777 1.00 0.00 O ATOM 297 CG2 THR A 19 8.866 -3.981 3.719 1.00 0.00 C ATOM 0 H THR A 19 10.119 -4.498 1.448 1.00 0.00 H new ATOM 0 HA THR A 19 7.570 -3.338 1.473 1.00 0.00 H new ATOM 0 HB THR A 19 8.663 -1.887 3.272 1.00 0.00 H new ATOM 0 HG1 THR A 19 10.899 -2.372 3.677 1.00 0.00 H new ATOM 0 HG21 THR A 19 9.245 -3.802 4.725 1.00 0.00 H new ATOM 0 HG22 THR A 19 7.791 -4.157 3.762 1.00 0.00 H new ATOM 0 HG23 THR A 19 9.360 -4.856 3.295 1.00 0.00 H new ATOM 305 N GLU A 20 9.947 -1.322 0.431 1.00 0.00 N ATOM 306 CA GLU A 20 10.222 -0.102 -0.316 1.00 0.00 C ATOM 307 C GLU A 20 9.577 -0.144 -1.700 1.00 0.00 C ATOM 308 O GLU A 20 8.858 0.781 -2.085 1.00 0.00 O ATOM 309 CB GLU A 20 11.736 0.077 -0.462 1.00 0.00 C ATOM 310 CG GLU A 20 12.373 -1.241 -0.926 1.00 0.00 C ATOM 311 CD GLU A 20 13.889 -1.160 -0.783 1.00 0.00 C ATOM 312 OE1 GLU A 20 14.340 -0.607 0.207 1.00 0.00 O ATOM 313 OE2 GLU A 20 14.574 -1.648 -1.665 1.00 0.00 O ATOM 0 H GLU A 20 10.781 -1.807 0.763 1.00 0.00 H new ATOM 0 HA GLU A 20 9.798 0.739 0.233 1.00 0.00 H new ATOM 0 HB2 GLU A 20 11.950 0.868 -1.181 1.00 0.00 H new ATOM 0 HB3 GLU A 20 12.168 0.385 0.490 1.00 0.00 H new ATOM 0 HG2 GLU A 20 11.986 -2.071 -0.334 1.00 0.00 H new ATOM 0 HG3 GLU A 20 12.106 -1.439 -1.964 1.00 0.00 H new ATOM 320 N LYS A 21 9.842 -1.217 -2.443 1.00 0.00 N ATOM 321 CA LYS A 21 9.291 -1.368 -3.785 1.00 0.00 C ATOM 322 C LYS A 21 7.775 -1.455 -3.732 1.00 0.00 C ATOM 323 O LYS A 21 7.071 -0.800 -4.496 1.00 0.00 O ATOM 324 CB LYS A 21 9.868 -2.635 -4.462 1.00 0.00 C ATOM 325 CG LYS A 21 10.336 -2.308 -5.890 1.00 0.00 C ATOM 326 CD LYS A 21 11.061 -3.514 -6.509 1.00 0.00 C ATOM 327 CE LYS A 21 10.045 -4.526 -7.073 1.00 0.00 C ATOM 328 NZ LYS A 21 9.863 -4.289 -8.533 1.00 0.00 N ATOM 0 H LYS A 21 10.433 -1.991 -2.139 1.00 0.00 H new ATOM 0 HA LYS A 21 9.571 -0.493 -4.372 1.00 0.00 H new ATOM 0 HB2 LYS A 21 10.703 -3.020 -3.877 1.00 0.00 H new ATOM 0 HB3 LYS A 21 9.110 -3.418 -4.490 1.00 0.00 H new ATOM 0 HG2 LYS A 21 9.479 -2.036 -6.506 1.00 0.00 H new ATOM 0 HG3 LYS A 21 11.002 -1.446 -5.872 1.00 0.00 H new ATOM 0 HD2 LYS A 21 11.726 -3.177 -7.304 1.00 0.00 H new ATOM 0 HD3 LYS A 21 11.684 -3.997 -5.756 1.00 0.00 H new ATOM 0 HE2 LYS A 21 10.395 -5.544 -6.900 1.00 0.00 H new ATOM 0 HE3 LYS A 21 9.091 -4.425 -6.556 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 8.875 -4.480 -8.795 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 10.095 -3.300 -8.756 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 10.492 -4.921 -9.068 1.00 0.00 H new ATOM 342 N CYS A 22 7.294 -2.287 -2.832 1.00 0.00 N ATOM 343 CA CYS A 22 5.873 -2.494 -2.669 1.00 0.00 C ATOM 344 C CYS A 22 5.119 -1.168 -2.661 1.00 0.00 C ATOM 345 O CYS A 22 4.280 -0.910 -3.530 1.00 0.00 O ATOM 346 CB CYS A 22 5.627 -3.230 -1.351 1.00 0.00 C ATOM 347 SG CYS A 22 3.848 -3.363 -1.032 1.00 0.00 S ATOM 0 H CYS A 22 7.874 -2.835 -2.197 1.00 0.00 H new ATOM 0 HA CYS A 22 5.508 -3.085 -3.509 1.00 0.00 H new ATOM 0 HB2 CYS A 22 6.072 -4.224 -1.393 1.00 0.00 H new ATOM 0 HB3 CYS A 22 6.112 -2.698 -0.533 1.00 0.00 H new ATOM 352 N ASN A 23 5.408 -0.339 -1.665 1.00 0.00 N ATOM 353 CA ASN A 23 4.729 0.944 -1.550 1.00 0.00 C ATOM 354 C ASN A 23 5.062 1.842 -2.734 1.00 0.00 C ATOM 355 O ASN A 23 4.177 2.419 -3.346 1.00 0.00 O ATOM 356 CB ASN A 23 5.116 1.624 -0.215 1.00 0.00 C ATOM 357 CG ASN A 23 6.161 2.720 -0.425 1.00 0.00 C ATOM 358 OD1 ASN A 23 5.875 3.899 -0.228 1.00 0.00 O ATOM 359 ND2 ASN A 23 7.352 2.398 -0.833 1.00 0.00 N ATOM 0 H ASN A 23 6.097 -0.528 -0.937 1.00 0.00 H new ATOM 0 HA ASN A 23 3.652 0.774 -1.557 1.00 0.00 H new ATOM 0 HB2 ASN A 23 4.227 2.052 0.247 1.00 0.00 H new ATOM 0 HB3 ASN A 23 5.506 0.876 0.476 1.00 0.00 H new ATOM 0 HD21 ASN A 23 8.051 3.124 -0.990 1.00 0.00 H new ATOM 0 HD22 ASN A 23 7.588 1.419 -0.996 1.00 0.00 H new ATOM 366 N LYS A 24 6.343 1.943 -3.054 1.00 0.00 N ATOM 367 CA LYS A 24 6.774 2.779 -4.163 1.00 0.00 C ATOM 368 C LYS A 24 5.937 2.490 -5.393 1.00 0.00 C ATOM 369 O LYS A 24 5.582 3.404 -6.132 1.00 0.00 O ATOM 370 CB LYS A 24 8.251 2.506 -4.473 1.00 0.00 C ATOM 371 CG LYS A 24 9.149 3.360 -3.583 1.00 0.00 C ATOM 372 CD LYS A 24 10.614 2.989 -3.828 1.00 0.00 C ATOM 373 CE LYS A 24 11.519 3.870 -2.959 1.00 0.00 C ATOM 374 NZ LYS A 24 12.947 3.492 -3.171 1.00 0.00 N ATOM 0 H LYS A 24 7.097 1.460 -2.565 1.00 0.00 H new ATOM 0 HA LYS A 24 6.647 3.825 -3.885 1.00 0.00 H new ATOM 0 HB2 LYS A 24 8.473 1.450 -4.317 1.00 0.00 H new ATOM 0 HB3 LYS A 24 8.455 2.723 -5.521 1.00 0.00 H new ATOM 0 HG2 LYS A 24 8.990 4.417 -3.796 1.00 0.00 H new ATOM 0 HG3 LYS A 24 8.894 3.204 -2.535 1.00 0.00 H new ATOM 0 HD2 LYS A 24 10.778 1.938 -3.592 1.00 0.00 H new ATOM 0 HD3 LYS A 24 10.862 3.122 -4.881 1.00 0.00 H new ATOM 0 HE2 LYS A 24 11.370 4.920 -3.211 1.00 0.00 H new ATOM 0 HE3 LYS A 24 11.255 3.754 -1.908 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 13.556 4.092 -2.580 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 13.085 2.495 -2.910 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 13.196 3.625 -4.172 1.00 0.00 H new ATOM 388 N THR A 25 5.631 1.224 -5.608 1.00 0.00 N ATOM 389 CA THR A 25 4.838 0.842 -6.763 1.00 0.00 C ATOM 390 C THR A 25 3.440 1.428 -6.654 1.00 0.00 C ATOM 391 O THR A 25 2.866 1.892 -7.636 1.00 0.00 O ATOM 392 CB THR A 25 4.765 -0.681 -6.895 1.00 0.00 C ATOM 393 OG1 THR A 25 6.070 -1.229 -6.780 1.00 0.00 O ATOM 394 CG2 THR A 25 4.173 -1.048 -8.258 1.00 0.00 C ATOM 0 H THR A 25 5.915 0.451 -5.007 1.00 0.00 H new ATOM 0 HA THR A 25 5.320 1.238 -7.656 1.00 0.00 H new ATOM 0 HB THR A 25 4.132 -1.085 -6.105 1.00 0.00 H new ATOM 0 HG1 THR A 25 6.287 -1.362 -5.834 1.00 0.00 H new ATOM 0 HG21 THR A 25 4.121 -2.133 -8.352 1.00 0.00 H new ATOM 0 HG22 THR A 25 3.171 -0.628 -8.344 1.00 0.00 H new ATOM 0 HG23 THR A 25 4.805 -0.645 -9.050 1.00 0.00 H new ATOM 402 N CYS A 26 2.890 1.396 -5.453 1.00 0.00 N ATOM 403 CA CYS A 26 1.554 1.941 -5.233 1.00 0.00 C ATOM 404 C CYS A 26 1.584 3.472 -5.285 1.00 0.00 C ATOM 405 O CYS A 26 0.656 4.113 -5.764 1.00 0.00 O ATOM 406 CB CYS A 26 1.042 1.454 -3.874 1.00 0.00 C ATOM 407 SG CYS A 26 -0.594 2.160 -3.493 1.00 0.00 S ATOM 0 H CYS A 26 3.337 1.005 -4.623 1.00 0.00 H new ATOM 0 HA CYS A 26 0.882 1.597 -6.019 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.980 0.366 -3.875 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.751 1.732 -3.095 1.00 0.00 H new ATOM 412 N ILE A 27 2.662 4.049 -4.778 1.00 0.00 N ATOM 413 CA ILE A 27 2.823 5.496 -4.740 1.00 0.00 C ATOM 414 C ILE A 27 2.899 6.068 -6.138 1.00 0.00 C ATOM 415 O ILE A 27 2.237 7.056 -6.460 1.00 0.00 O ATOM 416 CB ILE A 27 4.107 5.825 -3.981 1.00 0.00 C ATOM 417 CG1 ILE A 27 4.099 5.103 -2.600 1.00 0.00 C ATOM 418 CG2 ILE A 27 4.230 7.344 -3.829 1.00 0.00 C ATOM 419 CD1 ILE A 27 3.871 6.067 -1.430 1.00 0.00 C ATOM 0 H ILE A 27 3.447 3.531 -4.383 1.00 0.00 H new ATOM 0 HA ILE A 27 1.961 5.938 -4.239 1.00 0.00 H new ATOM 0 HB ILE A 27 4.976 5.470 -4.535 1.00 0.00 H new ATOM 0 HG12 ILE A 27 3.318 4.343 -2.597 1.00 0.00 H new ATOM 0 HG13 ILE A 27 5.048 4.586 -2.460 1.00 0.00 H new ATOM 0 HG21 ILE A 27 5.145 7.583 -3.288 1.00 0.00 H new ATOM 0 HG22 ILE A 27 4.261 7.807 -4.815 1.00 0.00 H new ATOM 0 HG23 ILE A 27 3.372 7.725 -3.276 1.00 0.00 H new ATOM 0 HD11 ILE A 27 3.875 5.510 -0.493 1.00 0.00 H new ATOM 0 HD12 ILE A 27 4.666 6.812 -1.412 1.00 0.00 H new ATOM 0 HD13 ILE A 27 2.909 6.566 -1.551 1.00 0.00 H new ATOM 431 N GLU A 28 3.727 5.444 -6.967 1.00 0.00 N ATOM 432 CA GLU A 28 3.895 5.903 -8.328 1.00 0.00 C ATOM 433 C GLU A 28 2.647 5.609 -9.152 1.00 0.00 C ATOM 434 O GLU A 28 2.353 6.302 -10.126 1.00 0.00 O ATOM 435 CB GLU A 28 5.125 5.256 -8.973 1.00 0.00 C ATOM 436 CG GLU A 28 4.943 3.739 -9.065 1.00 0.00 C ATOM 437 CD GLU A 28 4.047 3.377 -10.249 1.00 0.00 C ATOM 438 OE1 GLU A 28 4.154 4.031 -11.272 1.00 0.00 O ATOM 439 OE2 GLU A 28 3.263 2.452 -10.108 1.00 0.00 O ATOM 0 H GLU A 28 4.285 4.627 -6.718 1.00 0.00 H new ATOM 0 HA GLU A 28 4.048 6.982 -8.304 1.00 0.00 H new ATOM 0 HB2 GLU A 28 5.282 5.671 -9.969 1.00 0.00 H new ATOM 0 HB3 GLU A 28 6.015 5.487 -8.387 1.00 0.00 H new ATOM 0 HG2 GLU A 28 5.914 3.257 -9.176 1.00 0.00 H new ATOM 0 HG3 GLU A 28 4.504 3.363 -8.141 1.00 0.00 H new ATOM 446 N SER A 29 1.924 4.569 -8.754 1.00 0.00 N ATOM 447 CA SER A 29 0.710 4.174 -9.459 1.00 0.00 C ATOM 448 C SER A 29 -0.371 5.233 -9.299 1.00 0.00 C ATOM 449 O SER A 29 -1.479 5.078 -9.811 1.00 0.00 O ATOM 450 CB SER A 29 0.204 2.841 -8.911 1.00 0.00 C ATOM 451 OG SER A 29 1.140 1.820 -9.228 1.00 0.00 O ATOM 0 H SER A 29 2.156 3.986 -7.950 1.00 0.00 H new ATOM 0 HA SER A 29 0.944 4.069 -10.518 1.00 0.00 H new ATOM 0 HB2 SER A 29 0.070 2.905 -7.831 1.00 0.00 H new ATOM 0 HB3 SER A 29 -0.770 2.604 -9.340 1.00 0.00 H new ATOM 0 HG SER A 29 2.044 2.122 -8.998 1.00 0.00 H new ATOM 457 N ASN A 30 -0.035 6.307 -8.582 1.00 0.00 N ATOM 458 CA ASN A 30 -0.966 7.411 -8.345 1.00 0.00 C ATOM 459 C ASN A 30 -1.849 7.117 -7.131 1.00 0.00 C ATOM 460 O ASN A 30 -2.737 7.904 -6.802 1.00 0.00 O ATOM 461 CB ASN A 30 -1.839 7.660 -9.594 1.00 0.00 C ATOM 462 CG ASN A 30 -2.300 9.117 -9.658 1.00 0.00 C ATOM 463 OD1 ASN A 30 -2.222 9.839 -8.666 1.00 0.00 O ATOM 464 ND2 ASN A 30 -2.776 9.591 -10.780 1.00 0.00 N ATOM 0 H ASN A 30 0.881 6.435 -8.153 1.00 0.00 H new ATOM 0 HA ASN A 30 -0.386 8.311 -8.142 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -1.273 7.414 -10.493 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -2.707 7.001 -9.573 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -3.084 10.562 -10.834 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -2.840 8.990 -11.601 1.00 0.00 H new ATOM 471 N PHE A 31 -1.597 5.985 -6.461 1.00 0.00 N ATOM 472 CA PHE A 31 -2.371 5.612 -5.286 1.00 0.00 C ATOM 473 C PHE A 31 -1.709 6.143 -4.019 1.00 0.00 C ATOM 474 O PHE A 31 -0.810 6.980 -4.080 1.00 0.00 O ATOM 475 CB PHE A 31 -2.474 4.098 -5.231 1.00 0.00 C ATOM 476 CG PHE A 31 -3.481 3.608 -6.244 1.00 0.00 C ATOM 477 CD1 PHE A 31 -3.127 3.532 -7.593 1.00 0.00 C ATOM 478 CD2 PHE A 31 -4.760 3.217 -5.833 1.00 0.00 C ATOM 479 CE1 PHE A 31 -4.052 3.067 -8.535 1.00 0.00 C ATOM 480 CE2 PHE A 31 -5.686 2.753 -6.773 1.00 0.00 C ATOM 481 CZ PHE A 31 -5.332 2.678 -8.124 1.00 0.00 C ATOM 0 H PHE A 31 -0.867 5.320 -6.716 1.00 0.00 H new ATOM 0 HA PHE A 31 -3.368 6.048 -5.352 1.00 0.00 H new ATOM 0 HB2 PHE A 31 -1.500 3.652 -5.431 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -2.770 3.782 -4.231 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -2.139 3.832 -7.909 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -5.032 3.273 -4.789 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -3.778 3.008 -9.578 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -6.674 2.453 -6.456 1.00 0.00 H new ATOM 0 HZ PHE A 31 -6.047 2.320 -8.850 1.00 0.00 H new ATOM 491 N ALA A 32 -2.175 5.661 -2.871 1.00 0.00 N ATOM 492 CA ALA A 32 -1.636 6.111 -1.589 1.00 0.00 C ATOM 493 C ALA A 32 -0.300 5.445 -1.272 1.00 0.00 C ATOM 494 O ALA A 32 0.717 6.111 -1.074 1.00 0.00 O ATOM 495 CB ALA A 32 -2.643 5.806 -0.477 1.00 0.00 C ATOM 0 H ALA A 32 -2.918 4.965 -2.800 1.00 0.00 H new ATOM 0 HA ALA A 32 -1.464 7.185 -1.654 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -2.242 6.141 0.479 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -3.579 6.327 -0.681 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -2.827 4.732 -0.437 1.00 0.00 H new ATOM 501 N GLY A 33 -0.330 4.122 -1.208 1.00 0.00 N ATOM 502 CA GLY A 33 0.852 3.345 -0.894 1.00 0.00 C ATOM 503 C GLY A 33 0.505 1.870 -0.772 1.00 0.00 C ATOM 504 O GLY A 33 -0.661 1.481 -0.898 1.00 0.00 O ATOM 0 H GLY A 33 -1.168 3.564 -1.371 1.00 0.00 H new ATOM 0 HA2 GLY A 33 1.603 3.485 -1.672 1.00 0.00 H new ATOM 0 HA3 GLY A 33 1.290 3.700 0.039 1.00 0.00 H new ATOM 508 N GLY A 34 1.524 1.052 -0.533 1.00 0.00 N ATOM 509 CA GLY A 34 1.332 -0.391 -0.403 1.00 0.00 C ATOM 510 C GLY A 34 2.105 -0.941 0.786 1.00 0.00 C ATOM 511 O GLY A 34 3.069 -0.335 1.254 1.00 0.00 O ATOM 0 H GLY A 34 2.490 1.361 -0.425 1.00 0.00 H new ATOM 0 HA2 GLY A 34 0.271 -0.611 -0.284 1.00 0.00 H new ATOM 0 HA3 GLY A 34 1.660 -0.888 -1.316 1.00 0.00 H new ATOM 515 N LYS A 35 1.664 -2.095 1.270 1.00 0.00 N ATOM 516 CA LYS A 35 2.305 -2.743 2.413 1.00 0.00 C ATOM 517 C LYS A 35 2.169 -4.257 2.323 1.00 0.00 C ATOM 518 O LYS A 35 1.382 -4.776 1.529 1.00 0.00 O ATOM 519 CB LYS A 35 1.667 -2.256 3.718 1.00 0.00 C ATOM 520 CG LYS A 35 0.148 -2.456 3.651 1.00 0.00 C ATOM 521 CD LYS A 35 -0.459 -2.316 5.046 1.00 0.00 C ATOM 522 CE LYS A 35 -0.312 -0.875 5.538 1.00 0.00 C ATOM 523 NZ LYS A 35 -1.202 -0.662 6.716 1.00 0.00 N ATOM 0 H LYS A 35 0.865 -2.604 0.891 1.00 0.00 H new ATOM 0 HA LYS A 35 3.363 -2.482 2.401 1.00 0.00 H new ATOM 0 HB2 LYS A 35 2.080 -2.805 4.564 1.00 0.00 H new ATOM 0 HB3 LYS A 35 1.899 -1.203 3.878 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -0.294 -1.722 2.977 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -0.080 -3.441 3.243 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -1.512 -2.596 5.023 1.00 0.00 H new ATOM 0 HD3 LYS A 35 0.037 -2.997 5.737 1.00 0.00 H new ATOM 0 HE2 LYS A 35 0.724 -0.676 5.810 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -0.572 -0.178 4.741 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -1.104 0.317 7.053 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -2.190 -0.836 6.441 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -0.934 -1.318 7.477 1.00 0.00 H new ATOM 537 N CYS A 36 2.939 -4.955 3.156 1.00 0.00 N ATOM 538 CA CYS A 36 2.913 -6.417 3.193 1.00 0.00 C ATOM 539 C CYS A 36 2.135 -6.896 4.418 1.00 0.00 C ATOM 540 O CYS A 36 2.467 -6.547 5.551 1.00 0.00 O ATOM 541 CB CYS A 36 4.351 -6.950 3.237 1.00 0.00 C ATOM 542 SG CYS A 36 4.953 -7.194 1.546 1.00 0.00 S ATOM 0 H CYS A 36 3.590 -4.531 3.816 1.00 0.00 H new ATOM 0 HA CYS A 36 2.417 -6.793 2.298 1.00 0.00 H new ATOM 0 HB2 CYS A 36 4.995 -6.248 3.766 1.00 0.00 H new ATOM 0 HB3 CYS A 36 4.385 -7.891 3.787 1.00 0.00 H new ATOM 547 N VAL A 37 1.096 -7.696 4.179 1.00 0.00 N ATOM 548 CA VAL A 37 0.265 -8.225 5.266 1.00 0.00 C ATOM 549 C VAL A 37 -0.047 -9.699 5.034 1.00 0.00 C ATOM 550 O VAL A 37 0.221 -10.238 3.963 1.00 0.00 O ATOM 551 CB VAL A 37 -1.039 -7.432 5.364 1.00 0.00 C ATOM 552 CG1 VAL A 37 -0.724 -5.962 5.650 1.00 0.00 C ATOM 553 CG2 VAL A 37 -1.809 -7.544 4.045 1.00 0.00 C ATOM 0 H VAL A 37 0.808 -7.993 3.246 1.00 0.00 H new ATOM 0 HA VAL A 37 0.818 -8.126 6.200 1.00 0.00 H new ATOM 0 HB VAL A 37 -1.648 -7.836 6.173 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -1.654 -5.398 5.720 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -0.180 -5.883 6.591 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -0.113 -5.557 4.843 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -2.738 -6.978 4.117 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -1.201 -7.143 3.234 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -2.036 -8.591 3.844 1.00 0.00 H new ATOM 563 N HIS A 38 -0.610 -10.352 6.049 1.00 0.00 N ATOM 564 CA HIS A 38 -0.956 -11.771 5.950 1.00 0.00 C ATOM 565 C HIS A 38 -2.434 -11.928 5.598 1.00 0.00 C ATOM 566 O HIS A 38 -3.244 -11.051 5.891 1.00 0.00 O ATOM 567 CB HIS A 38 -0.669 -12.471 7.283 1.00 0.00 C ATOM 568 CG HIS A 38 0.590 -11.908 7.883 1.00 0.00 C ATOM 569 ND1 HIS A 38 1.736 -12.669 8.058 1.00 0.00 N ATOM 570 CD2 HIS A 38 0.896 -10.657 8.358 1.00 0.00 C ATOM 571 CE1 HIS A 38 2.668 -11.876 8.617 1.00 0.00 C ATOM 572 NE2 HIS A 38 2.206 -10.640 8.822 1.00 0.00 N ATOM 0 H HIS A 38 -0.836 -9.924 6.947 1.00 0.00 H new ATOM 0 HA HIS A 38 -0.352 -12.226 5.165 1.00 0.00 H new ATOM 0 HB2 HIS A 38 -1.505 -12.330 7.968 1.00 0.00 H new ATOM 0 HB3 HIS A 38 -0.562 -13.544 7.127 1.00 0.00 H new ATOM 0 HD2 HIS A 38 0.221 -9.814 8.369 1.00 0.00 H new ATOM 0 HE1 HIS A 38 3.667 -12.199 8.869 1.00 0.00 H new ATOM 0 HE2 HIS A 38 2.707 -9.852 9.232 1.00 0.00 H new ATOM 580 N ILE A 39 -2.779 -13.050 4.966 1.00 0.00 N ATOM 581 CA ILE A 39 -4.165 -13.316 4.575 1.00 0.00 C ATOM 582 C ILE A 39 -4.699 -14.519 5.340 1.00 0.00 C ATOM 583 O ILE A 39 -4.073 -15.577 5.363 1.00 0.00 O ATOM 584 CB ILE A 39 -4.231 -13.603 3.076 1.00 0.00 C ATOM 585 CG1 ILE A 39 -3.596 -12.440 2.297 1.00 0.00 C ATOM 586 CG2 ILE A 39 -5.691 -13.787 2.649 1.00 0.00 C ATOM 587 CD1 ILE A 39 -4.260 -11.105 2.669 1.00 0.00 C ATOM 0 H ILE A 39 -2.121 -13.787 4.714 1.00 0.00 H new ATOM 0 HA ILE A 39 -4.772 -12.441 4.808 1.00 0.00 H new ATOM 0 HB ILE A 39 -3.680 -14.518 2.859 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -2.529 -12.392 2.512 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -3.698 -12.616 1.226 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -5.734 -13.992 1.579 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -6.128 -14.623 3.196 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -6.251 -12.878 2.867 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -3.794 -10.297 2.105 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -5.323 -11.148 2.430 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -4.135 -10.922 3.736 1.00 0.00 H new ATOM 599 N GLY A 40 -5.861 -14.351 5.966 1.00 0.00 N ATOM 600 CA GLY A 40 -6.466 -15.437 6.729 1.00 0.00 C ATOM 601 C GLY A 40 -5.415 -16.176 7.553 1.00 0.00 C ATOM 602 O GLY A 40 -5.095 -15.774 8.672 1.00 0.00 O ATOM 0 H GLY A 40 -6.397 -13.483 5.960 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -7.236 -15.038 7.389 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -6.957 -16.134 6.050 1.00 0.00 H new ATOM 606 N GLN A 41 -4.885 -17.264 6.991 1.00 0.00 N ATOM 607 CA GLN A 41 -3.870 -18.067 7.677 1.00 0.00 C ATOM 608 C GLN A 41 -2.800 -18.541 6.692 1.00 0.00 C ATOM 609 O GLN A 41 -2.171 -19.578 6.900 1.00 0.00 O ATOM 610 CB GLN A 41 -4.528 -19.280 8.339 1.00 0.00 C ATOM 611 CG GLN A 41 -5.425 -18.811 9.488 1.00 0.00 C ATOM 612 CD GLN A 41 -6.132 -20.004 10.121 1.00 0.00 C ATOM 613 OE1 GLN A 41 -5.871 -21.150 9.755 1.00 0.00 O ATOM 614 NE2 GLN A 41 -7.020 -19.800 11.057 1.00 0.00 N ATOM 0 H GLN A 41 -5.140 -17.609 6.066 1.00 0.00 H new ATOM 0 HA GLN A 41 -3.396 -17.447 8.438 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -5.116 -19.833 7.607 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -3.765 -19.961 8.714 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -4.827 -18.293 10.238 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -6.161 -18.097 9.117 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -7.234 -18.849 11.358 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -7.499 -20.591 11.487 1.00 0.00 H new ATOM 623 N SER A 42 -2.598 -17.771 5.623 1.00 0.00 N ATOM 624 CA SER A 42 -1.600 -18.120 4.616 1.00 0.00 C ATOM 625 C SER A 42 -0.210 -17.720 5.078 1.00 0.00 C ATOM 626 O SER A 42 0.791 -18.075 4.457 1.00 0.00 O ATOM 627 CB SER A 42 -1.901 -17.390 3.312 1.00 0.00 C ATOM 628 OG SER A 42 -3.084 -17.924 2.731 1.00 0.00 O ATOM 0 H SER A 42 -3.108 -16.908 5.434 1.00 0.00 H new ATOM 0 HA SER A 42 -1.638 -19.199 4.464 1.00 0.00 H new ATOM 0 HB2 SER A 42 -2.025 -16.324 3.500 1.00 0.00 H new ATOM 0 HB3 SER A 42 -1.064 -17.497 2.622 1.00 0.00 H new ATOM 0 HG SER A 42 -3.278 -17.453 1.894 1.00 0.00 H new ATOM 634 N LEU A 43 -0.158 -16.967 6.164 1.00 0.00 N ATOM 635 CA LEU A 43 1.110 -16.506 6.700 1.00 0.00 C ATOM 636 C LEU A 43 2.040 -16.052 5.561 1.00 0.00 C ATOM 637 O LEU A 43 3.259 -16.164 5.653 1.00 0.00 O ATOM 638 CB LEU A 43 1.753 -17.643 7.519 1.00 0.00 C ATOM 639 CG LEU A 43 2.465 -17.082 8.758 1.00 0.00 C ATOM 640 CD1 LEU A 43 3.083 -18.231 9.557 1.00 0.00 C ATOM 641 CD2 LEU A 43 3.570 -16.121 8.322 1.00 0.00 C ATOM 0 H LEU A 43 -0.977 -16.663 6.690 1.00 0.00 H new ATOM 0 HA LEU A 43 0.943 -15.649 7.352 1.00 0.00 H new ATOM 0 HB2 LEU A 43 0.987 -18.356 7.825 1.00 0.00 H new ATOM 0 HB3 LEU A 43 2.465 -18.187 6.899 1.00 0.00 H new ATOM 0 HG LEU A 43 1.743 -16.551 9.379 1.00 0.00 H new ATOM 0 HD11 LEU A 43 3.588 -17.832 10.437 1.00 0.00 H new ATOM 0 HD12 LEU A 43 2.298 -18.920 9.870 1.00 0.00 H new ATOM 0 HD13 LEU A 43 3.803 -18.761 8.934 1.00 0.00 H new ATOM 0 HD21 LEU A 43 4.075 -15.723 9.202 1.00 0.00 H new ATOM 0 HD22 LEU A 43 4.290 -16.653 7.700 1.00 0.00 H new ATOM 0 HD23 LEU A 43 3.134 -15.300 7.752 1.00 0.00 H new ATOM 653 N ASP A 44 1.446 -15.545 4.482 1.00 0.00 N ATOM 654 CA ASP A 44 2.218 -15.071 3.323 1.00 0.00 C ATOM 655 C ASP A 44 2.134 -13.552 3.222 1.00 0.00 C ATOM 656 O ASP A 44 1.082 -12.966 3.473 1.00 0.00 O ATOM 657 CB ASP A 44 1.682 -15.701 2.036 1.00 0.00 C ATOM 658 CG ASP A 44 2.588 -15.333 0.863 1.00 0.00 C ATOM 659 OD1 ASP A 44 3.481 -14.525 1.059 1.00 0.00 O ATOM 660 OD2 ASP A 44 2.376 -15.867 -0.214 1.00 0.00 O ATOM 0 H ASP A 44 0.435 -15.450 4.381 1.00 0.00 H new ATOM 0 HA ASP A 44 3.259 -15.365 3.457 1.00 0.00 H new ATOM 0 HB2 ASP A 44 1.633 -16.785 2.144 1.00 0.00 H new ATOM 0 HB3 ASP A 44 0.666 -15.354 1.846 1.00 0.00 H new ATOM 665 N PHE A 45 3.244 -12.917 2.857 1.00 0.00 N ATOM 666 CA PHE A 45 3.274 -11.465 2.737 1.00 0.00 C ATOM 667 C PHE A 45 2.861 -11.042 1.334 1.00 0.00 C ATOM 668 O PHE A 45 3.536 -11.355 0.351 1.00 0.00 O ATOM 669 CB PHE A 45 4.688 -10.956 3.023 1.00 0.00 C ATOM 670 CG PHE A 45 4.995 -11.088 4.500 1.00 0.00 C ATOM 671 CD1 PHE A 45 4.293 -10.313 5.430 1.00 0.00 C ATOM 672 CD2 PHE A 45 5.988 -11.977 4.940 1.00 0.00 C ATOM 673 CE1 PHE A 45 4.580 -10.424 6.796 1.00 0.00 C ATOM 674 CE2 PHE A 45 6.276 -12.087 6.306 1.00 0.00 C ATOM 675 CZ PHE A 45 5.571 -11.312 7.234 1.00 0.00 C ATOM 0 H PHE A 45 4.126 -13.381 2.641 1.00 0.00 H new ATOM 0 HA PHE A 45 2.576 -11.039 3.457 1.00 0.00 H new ATOM 0 HB2 PHE A 45 5.413 -11.524 2.440 1.00 0.00 H new ATOM 0 HB3 PHE A 45 4.778 -9.914 2.716 1.00 0.00 H new ATOM 0 HD1 PHE A 45 3.529 -9.628 5.094 1.00 0.00 H new ATOM 0 HD2 PHE A 45 6.531 -12.577 4.224 1.00 0.00 H new ATOM 0 HE1 PHE A 45 4.037 -9.825 7.512 1.00 0.00 H new ATOM 0 HE2 PHE A 45 7.042 -12.770 6.643 1.00 0.00 H new ATOM 0 HZ PHE A 45 5.791 -11.399 8.288 1.00 0.00 H new ATOM 685 N VAL A 46 1.746 -10.323 1.252 1.00 0.00 N ATOM 686 CA VAL A 46 1.224 -9.849 -0.029 1.00 0.00 C ATOM 687 C VAL A 46 1.274 -8.334 -0.089 1.00 0.00 C ATOM 688 O VAL A 46 0.869 -7.653 0.853 1.00 0.00 O ATOM 689 CB VAL A 46 -0.216 -10.324 -0.206 1.00 0.00 C ATOM 690 CG1 VAL A 46 -0.263 -11.848 -0.083 1.00 0.00 C ATOM 691 CG2 VAL A 46 -1.095 -9.694 0.873 1.00 0.00 C ATOM 0 H VAL A 46 1.184 -10.054 2.059 1.00 0.00 H new ATOM 0 HA VAL A 46 1.840 -10.254 -0.832 1.00 0.00 H new ATOM 0 HB VAL A 46 -0.583 -10.027 -1.188 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -1.290 -12.192 -0.209 1.00 0.00 H new ATOM 0 HG12 VAL A 46 0.366 -12.295 -0.853 1.00 0.00 H new ATOM 0 HG13 VAL A 46 0.101 -12.145 0.900 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -2.124 -10.032 0.748 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -0.732 -9.991 1.857 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -1.057 -8.608 0.785 1.00 0.00 H new ATOM 701 N CYS A 47 1.767 -7.817 -1.210 1.00 0.00 N ATOM 702 CA CYS A 47 1.870 -6.376 -1.403 1.00 0.00 C ATOM 703 C CYS A 47 0.633 -5.877 -2.117 1.00 0.00 C ATOM 704 O CYS A 47 0.384 -6.241 -3.267 1.00 0.00 O ATOM 705 CB CYS A 47 3.106 -6.048 -2.248 1.00 0.00 C ATOM 706 SG CYS A 47 3.103 -4.287 -2.668 1.00 0.00 S ATOM 0 H CYS A 47 2.101 -8.374 -1.997 1.00 0.00 H new ATOM 0 HA CYS A 47 1.959 -5.891 -0.431 1.00 0.00 H new ATOM 0 HB2 CYS A 47 4.013 -6.300 -1.698 1.00 0.00 H new ATOM 0 HB3 CYS A 47 3.108 -6.649 -3.157 1.00 0.00 H new ATOM 711 N VAL A 48 -0.155 -5.055 -1.426 1.00 0.00 N ATOM 712 CA VAL A 48 -1.390 -4.528 -2.005 1.00 0.00 C ATOM 713 C VAL A 48 -1.413 -3.010 -1.951 1.00 0.00 C ATOM 714 O VAL A 48 -0.990 -2.408 -0.972 1.00 0.00 O ATOM 715 CB VAL A 48 -2.597 -5.113 -1.265 1.00 0.00 C ATOM 716 CG1 VAL A 48 -2.707 -4.491 0.126 1.00 0.00 C ATOM 717 CG2 VAL A 48 -3.865 -4.807 -2.056 1.00 0.00 C ATOM 0 H VAL A 48 0.036 -4.742 -0.474 1.00 0.00 H new ATOM 0 HA VAL A 48 -1.438 -4.823 -3.053 1.00 0.00 H new ATOM 0 HB VAL A 48 -2.471 -6.191 -1.166 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -3.568 -4.912 0.646 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -1.801 -4.704 0.693 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -2.831 -3.412 0.033 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -4.728 -5.221 -1.534 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -3.982 -3.728 -2.152 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -3.792 -5.254 -3.048 1.00 0.00 H new ATOM 727 N CYS A 49 -1.909 -2.404 -3.031 1.00 0.00 N ATOM 728 CA CYS A 49 -1.990 -0.942 -3.129 1.00 0.00 C ATOM 729 C CYS A 49 -3.389 -0.479 -2.751 1.00 0.00 C ATOM 730 O CYS A 49 -4.341 -1.252 -2.824 1.00 0.00 O ATOM 731 CB CYS A 49 -1.704 -0.499 -4.568 1.00 0.00 C ATOM 732 SG CYS A 49 -1.937 1.272 -4.732 1.00 0.00 S ATOM 0 H CYS A 49 -2.261 -2.900 -3.850 1.00 0.00 H new ATOM 0 HA CYS A 49 -1.255 -0.505 -2.453 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -0.683 -0.765 -4.842 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -2.366 -1.025 -5.256 1.00 0.00 H new ATOM 737 N PHE A 50 -3.518 0.784 -2.338 1.00 0.00 N ATOM 738 CA PHE A 50 -4.837 1.317 -1.957 1.00 0.00 C ATOM 739 C PHE A 50 -4.921 2.819 -2.236 1.00 0.00 C ATOM 740 O PHE A 50 -3.911 3.520 -2.187 1.00 0.00 O ATOM 741 CB PHE A 50 -5.126 1.046 -0.464 1.00 0.00 C ATOM 742 CG PHE A 50 -3.823 0.886 0.264 1.00 0.00 C ATOM 743 CD1 PHE A 50 -3.237 -0.376 0.357 1.00 0.00 C ATOM 744 CD2 PHE A 50 -3.195 2.000 0.824 1.00 0.00 C ATOM 745 CE1 PHE A 50 -2.021 -0.536 1.017 1.00 0.00 C ATOM 746 CE2 PHE A 50 -1.969 1.845 1.487 1.00 0.00 C ATOM 747 CZ PHE A 50 -1.382 0.575 1.584 1.00 0.00 C ATOM 0 H PHE A 50 -2.747 1.447 -2.258 1.00 0.00 H new ATOM 0 HA PHE A 50 -5.588 0.807 -2.561 1.00 0.00 H new ATOM 0 HB2 PHE A 50 -5.698 1.869 -0.036 1.00 0.00 H new ATOM 0 HB3 PHE A 50 -5.731 0.146 -0.355 1.00 0.00 H new ATOM 0 HD1 PHE A 50 -3.727 -1.231 -0.084 1.00 0.00 H new ATOM 0 HD2 PHE A 50 -3.651 2.976 0.747 1.00 0.00 H new ATOM 0 HE1 PHE A 50 -1.571 -1.515 1.092 1.00 0.00 H new ATOM 0 HE2 PHE A 50 -1.478 2.703 1.922 1.00 0.00 H new ATOM 0 HZ PHE A 50 -0.438 0.453 2.095 1.00 0.00 H new ATOM 757 N PRO A 51 -6.101 3.321 -2.500 1.00 0.00 N ATOM 758 CA PRO A 51 -6.318 4.773 -2.764 1.00 0.00 C ATOM 759 C PRO A 51 -6.153 5.616 -1.497 1.00 0.00 C ATOM 760 O PRO A 51 -6.140 5.089 -0.385 1.00 0.00 O ATOM 761 CB PRO A 51 -7.759 4.826 -3.284 1.00 0.00 C ATOM 762 CG PRO A 51 -8.430 3.659 -2.643 1.00 0.00 C ATOM 763 CD PRO A 51 -7.371 2.566 -2.586 1.00 0.00 C ATOM 0 HA PRO A 51 -5.593 5.183 -3.467 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -8.245 5.763 -3.011 1.00 0.00 H new ATOM 0 HB3 PRO A 51 -7.792 4.755 -4.371 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -8.789 3.911 -1.645 1.00 0.00 H new ATOM 0 HG3 PRO A 51 -9.296 3.337 -3.221 1.00 0.00 H new ATOM 0 HD2 PRO A 51 -7.511 1.916 -1.722 1.00 0.00 H new ATOM 0 HD3 PRO A 51 -7.401 1.931 -3.471 1.00 0.00 H new