USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 316 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 12 GLN : amide:sc= 0 X(o=0,f=-0.015) USER MOD Single : A 15 MET CE :methyl -165:sc= 0 (180deg=-0.407) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= -0.303 X(o=-0.3,f=-0.048) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 GLN :FLIP amide:sc= -1.61! F(o=-3.7,f=-1.6!) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ -125:sc= 0 (180deg=-0.281) USER MOD Single : A 30 GLN : amide:sc=-0.00565 X(o=-0.0057,f=-0.084) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 36 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 39 ASN :FLIP amide:sc= -2.65! C(o=-4.7!,f=-2.7!) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot 98:sc= 1.25 USER MOD Single : A 44 CYS SG : rot 137:sc= -0.816 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 157 N PHE A 11 -10.121 20.933 22.521 1.00 0.00 N ATOM 158 CA PHE A 11 -9.536 21.846 21.498 1.00 0.00 C ATOM 159 C PHE A 11 -10.345 23.139 21.417 1.00 0.00 C ATOM 160 O PHE A 11 -9.800 24.208 21.240 1.00 0.00 O ATOM 161 CB PHE A 11 -9.631 21.085 20.183 1.00 0.00 C ATOM 162 CG PHE A 11 -8.629 19.954 20.175 1.00 0.00 C ATOM 163 CD1 PHE A 11 -7.260 20.235 20.064 1.00 0.00 C ATOM 164 CD2 PHE A 11 -9.064 18.628 20.272 1.00 0.00 C ATOM 165 CE1 PHE A 11 -6.330 19.189 20.049 1.00 0.00 C ATOM 166 CE2 PHE A 11 -8.134 17.583 20.258 1.00 0.00 C ATOM 167 CZ PHE A 11 -6.768 17.864 20.146 1.00 0.00 C ATOM 0 HA PHE A 11 -8.510 22.123 21.738 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -10.639 20.691 20.052 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -9.440 21.758 19.347 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -6.923 21.258 19.990 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -10.118 18.411 20.358 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -5.275 19.405 19.963 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -8.470 16.560 20.334 1.00 0.00 H new ATOM 0 HZ PHE A 11 -6.051 17.057 20.134 1.00 0.00 H new ATOM 177 N GLN A 12 -11.641 23.057 21.544 1.00 0.00 N ATOM 178 CA GLN A 12 -12.460 24.298 21.476 1.00 0.00 C ATOM 179 C GLN A 12 -11.817 25.368 22.354 1.00 0.00 C ATOM 180 O GLN A 12 -11.618 26.489 21.939 1.00 0.00 O ATOM 181 CB GLN A 12 -13.836 23.913 22.019 1.00 0.00 C ATOM 182 CG GLN A 12 -14.726 25.156 22.068 1.00 0.00 C ATOM 183 CD GLN A 12 -15.962 24.867 22.923 1.00 0.00 C ATOM 184 OE1 GLN A 12 -15.850 24.618 24.107 1.00 0.00 O ATOM 185 NE2 GLN A 12 -17.143 24.890 22.369 1.00 0.00 N ATOM 0 H GLN A 12 -12.163 22.193 21.690 1.00 0.00 H new ATOM 0 HA GLN A 12 -12.534 24.697 20.464 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -14.290 23.151 21.385 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -13.739 23.482 23.015 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -14.171 25.997 22.484 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -15.027 25.441 21.060 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -17.236 25.099 21.375 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -17.973 24.699 22.930 1.00 0.00 H new ATOM 194 N ALA A 13 -11.473 25.022 23.564 1.00 0.00 N ATOM 195 CA ALA A 13 -10.828 26.015 24.462 1.00 0.00 C ATOM 196 C ALA A 13 -9.577 26.577 23.785 1.00 0.00 C ATOM 197 O ALA A 13 -9.086 27.630 24.141 1.00 0.00 O ATOM 198 CB ALA A 13 -10.454 25.231 25.719 1.00 0.00 C ATOM 0 H ALA A 13 -11.611 24.095 23.967 1.00 0.00 H new ATOM 0 HA ALA A 13 -11.479 26.858 24.694 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -9.971 25.898 26.433 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -11.354 24.810 26.167 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -9.770 24.425 25.455 1.00 0.00 H new ATOM 204 N PHE A 14 -9.057 25.882 22.807 1.00 0.00 N ATOM 205 CA PHE A 14 -7.841 26.379 22.109 1.00 0.00 C ATOM 206 C PHE A 14 -8.231 27.273 20.928 1.00 0.00 C ATOM 207 O PHE A 14 -7.415 27.590 20.086 1.00 0.00 O ATOM 208 CB PHE A 14 -7.131 25.121 21.608 1.00 0.00 C ATOM 209 CG PHE A 14 -6.814 24.204 22.768 1.00 0.00 C ATOM 210 CD1 PHE A 14 -6.867 24.680 24.087 1.00 0.00 C ATOM 211 CD2 PHE A 14 -6.461 22.872 22.522 1.00 0.00 C ATOM 212 CE1 PHE A 14 -6.571 23.823 25.152 1.00 0.00 C ATOM 213 CE2 PHE A 14 -6.165 22.016 23.587 1.00 0.00 C ATOM 214 CZ PHE A 14 -6.218 22.491 24.903 1.00 0.00 C ATOM 0 H PHE A 14 -9.423 24.994 22.464 1.00 0.00 H new ATOM 0 HA PHE A 14 -7.208 26.976 22.765 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -7.761 24.602 20.886 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -6.212 25.395 21.090 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -7.136 25.708 24.280 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -6.417 22.505 21.507 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -6.615 24.189 26.167 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -5.895 20.988 23.395 1.00 0.00 H new ATOM 0 HZ PHE A 14 -5.987 21.830 25.726 1.00 0.00 H new ATOM 224 N MET A 15 -9.470 27.679 20.852 1.00 0.00 N ATOM 225 CA MET A 15 -9.894 28.544 19.719 1.00 0.00 C ATOM 226 C MET A 15 -9.775 30.023 20.103 1.00 0.00 C ATOM 227 O MET A 15 -10.585 30.557 20.833 1.00 0.00 O ATOM 228 CB MET A 15 -11.352 28.160 19.456 1.00 0.00 C ATOM 229 CG MET A 15 -12.238 28.632 20.612 1.00 0.00 C ATOM 230 SD MET A 15 -13.750 27.638 20.659 1.00 0.00 S ATOM 231 CE MET A 15 -14.440 28.204 19.084 1.00 0.00 C ATOM 0 H MET A 15 -10.203 27.449 21.524 1.00 0.00 H new ATOM 0 HA MET A 15 -9.273 28.405 18.834 1.00 0.00 H new ATOM 0 HB2 MET A 15 -11.691 28.608 18.522 1.00 0.00 H new ATOM 0 HB3 MET A 15 -11.436 27.079 19.341 1.00 0.00 H new ATOM 0 HG2 MET A 15 -11.701 28.541 21.556 1.00 0.00 H new ATOM 0 HG3 MET A 15 -12.487 29.686 20.487 1.00 0.00 H new ATOM 0 HE1 MET A 15 -15.493 27.927 19.028 1.00 0.00 H new ATOM 0 HE2 MET A 15 -14.345 29.288 19.014 1.00 0.00 H new ATOM 0 HE3 MET A 15 -13.898 27.738 18.261 1.00 0.00 H new ATOM 241 N LYS A 16 -8.764 30.689 19.616 1.00 0.00 N ATOM 242 CA LYS A 16 -8.591 32.132 19.950 1.00 0.00 C ATOM 243 C LYS A 16 -9.375 32.996 18.960 1.00 0.00 C ATOM 244 O LYS A 16 -8.879 33.365 17.915 1.00 0.00 O ATOM 245 CB LYS A 16 -7.090 32.392 19.820 1.00 0.00 C ATOM 246 CG LYS A 16 -6.806 33.876 20.063 1.00 0.00 C ATOM 247 CD LYS A 16 -5.826 34.386 19.004 1.00 0.00 C ATOM 248 CE LYS A 16 -4.434 33.817 19.281 1.00 0.00 C ATOM 249 NZ LYS A 16 -3.537 34.515 18.317 1.00 0.00 N ATOM 0 H LYS A 16 -8.050 30.297 19.002 1.00 0.00 H new ATOM 0 HA LYS A 16 -8.959 32.375 20.947 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -6.541 31.783 20.539 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -6.745 32.102 18.828 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -7.734 34.447 20.021 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -6.389 34.019 21.060 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -6.161 34.089 18.010 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -5.794 35.475 19.017 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -4.129 34.003 20.311 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -4.411 32.738 19.132 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -2.561 34.178 18.444 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -3.848 34.314 17.345 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -3.575 35.540 18.488 1.00 0.00 H new ATOM 263 N ASN A 17 -10.597 33.319 19.281 1.00 0.00 N ATOM 264 CA ASN A 17 -11.415 34.156 18.358 1.00 0.00 C ATOM 265 C ASN A 17 -11.526 33.479 16.990 1.00 0.00 C ATOM 266 O ASN A 17 -11.234 34.068 15.969 1.00 0.00 O ATOM 267 CB ASN A 17 -10.657 35.478 18.244 1.00 0.00 C ATOM 268 CG ASN A 17 -10.462 36.076 19.638 1.00 0.00 C ATOM 269 OD1 ASN A 17 -11.400 36.185 20.403 1.00 0.00 O ATOM 270 ND2 ASN A 17 -9.272 36.469 20.005 1.00 0.00 N ATOM 0 H ASN A 17 -11.065 33.040 20.143 1.00 0.00 H new ATOM 0 HA ASN A 17 -12.432 34.301 18.723 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -9.690 35.315 17.768 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -11.210 36.173 17.612 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -9.130 36.867 20.933 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -8.484 36.378 19.363 1.00 0.00 H new ATOM 277 N GLY A 18 -11.948 32.245 16.964 1.00 0.00 N ATOM 278 CA GLY A 18 -12.080 31.529 15.664 1.00 0.00 C ATOM 279 C GLY A 18 -10.724 30.951 15.255 1.00 0.00 C ATOM 280 O GLY A 18 -10.605 30.272 14.255 1.00 0.00 O ATOM 0 H GLY A 18 -12.207 31.701 17.787 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -12.816 30.730 15.751 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -12.442 32.213 14.896 1.00 0.00 H new ATOM 284 N LYS A 19 -9.698 31.213 16.019 1.00 0.00 N ATOM 285 CA LYS A 19 -8.353 30.675 15.667 1.00 0.00 C ATOM 286 C LYS A 19 -8.030 29.449 16.525 1.00 0.00 C ATOM 287 O LYS A 19 -7.677 29.564 17.681 1.00 0.00 O ATOM 288 CB LYS A 19 -7.377 31.812 15.972 1.00 0.00 C ATOM 289 CG LYS A 19 -6.093 31.612 15.165 1.00 0.00 C ATOM 290 CD LYS A 19 -5.262 30.491 15.795 1.00 0.00 C ATOM 291 CE LYS A 19 -3.956 30.327 15.018 1.00 0.00 C ATOM 292 NZ LYS A 19 -4.242 29.265 14.012 1.00 0.00 N ATOM 0 H LYS A 19 -9.733 31.775 16.870 1.00 0.00 H new ATOM 0 HA LYS A 19 -8.298 30.358 14.626 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -7.830 32.771 15.723 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -7.150 31.834 17.038 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -6.335 31.363 14.132 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -5.517 32.537 15.143 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -5.050 30.723 16.839 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -5.824 29.557 15.784 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -3.663 31.260 14.536 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -3.137 30.038 15.677 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -3.392 29.094 13.437 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -4.512 28.388 14.501 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -5.021 29.572 13.395 1.00 0.00 H new ATOM 306 N LEU A 20 -8.148 28.276 15.967 1.00 0.00 N ATOM 307 CA LEU A 20 -7.848 27.043 16.749 1.00 0.00 C ATOM 308 C LEU A 20 -6.369 26.675 16.603 1.00 0.00 C ATOM 309 O LEU A 20 -5.948 26.152 15.591 1.00 0.00 O ATOM 310 CB LEU A 20 -8.731 25.959 16.130 1.00 0.00 C ATOM 311 CG LEU A 20 -8.928 24.820 17.134 1.00 0.00 C ATOM 312 CD1 LEU A 20 -9.587 23.630 16.432 1.00 0.00 C ATOM 313 CD2 LEU A 20 -7.572 24.389 17.695 1.00 0.00 C ATOM 0 H LEU A 20 -8.439 28.118 15.002 1.00 0.00 H new ATOM 0 HA LEU A 20 -8.043 27.170 17.814 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -9.696 26.379 15.848 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -8.271 25.578 15.218 1.00 0.00 H new ATOM 0 HG LEU A 20 -9.565 25.164 17.949 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -9.728 22.819 17.146 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -10.555 23.934 16.032 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -8.949 23.289 15.617 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -7.715 23.578 18.409 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -6.933 24.047 16.881 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -7.100 25.234 18.195 1.00 0.00 H new ATOM 325 N PHE A 21 -5.577 26.936 17.608 1.00 0.00 N ATOM 326 CA PHE A 21 -4.128 26.581 17.509 1.00 0.00 C ATOM 327 C PHE A 21 -3.909 25.139 17.974 1.00 0.00 C ATOM 328 O PHE A 21 -3.317 24.884 19.004 1.00 0.00 O ATOM 329 CB PHE A 21 -3.365 27.574 18.403 1.00 0.00 C ATOM 330 CG PHE A 21 -4.105 27.822 19.697 1.00 0.00 C ATOM 331 CD1 PHE A 21 -3.940 26.952 20.783 1.00 0.00 C ATOM 332 CD2 PHE A 21 -4.949 28.935 19.815 1.00 0.00 C ATOM 333 CE1 PHE A 21 -4.620 27.192 21.982 1.00 0.00 C ATOM 334 CE2 PHE A 21 -5.627 29.174 21.016 1.00 0.00 C ATOM 335 CZ PHE A 21 -5.463 28.303 22.099 1.00 0.00 C ATOM 0 H PHE A 21 -5.864 27.374 18.483 1.00 0.00 H new ATOM 0 HA PHE A 21 -3.771 26.645 16.481 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -2.370 27.184 18.619 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -3.230 28.516 17.872 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -3.288 26.096 20.694 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -5.076 29.608 18.980 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -4.494 26.520 22.818 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -6.277 30.031 21.107 1.00 0.00 H new ATOM 0 HZ PHE A 21 -5.987 28.488 23.025 1.00 0.00 H new ATOM 345 N CYS A 22 -4.385 24.193 17.210 1.00 0.00 N ATOM 346 CA CYS A 22 -4.215 22.760 17.583 1.00 0.00 C ATOM 347 C CYS A 22 -2.781 22.466 18.049 1.00 0.00 C ATOM 348 O CYS A 22 -2.591 21.868 19.089 1.00 0.00 O ATOM 349 CB CYS A 22 -4.537 21.973 16.312 1.00 0.00 C ATOM 350 SG CYS A 22 -5.648 20.603 16.719 1.00 0.00 S ATOM 0 H CYS A 22 -4.888 24.353 16.337 1.00 0.00 H new ATOM 0 HA CYS A 22 -4.865 22.487 18.414 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -5.003 22.627 15.574 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -3.619 21.591 15.865 1.00 0.00 H new ATOM 355 N PRO A 23 -1.807 22.878 17.268 1.00 0.00 N ATOM 356 CA PRO A 23 -0.394 22.622 17.634 1.00 0.00 C ATOM 357 C PRO A 23 -0.059 23.256 18.988 1.00 0.00 C ATOM 358 O PRO A 23 0.563 24.296 19.066 1.00 0.00 O ATOM 359 CB PRO A 23 0.379 23.284 16.491 1.00 0.00 C ATOM 360 CG PRO A 23 -0.629 23.887 15.495 1.00 0.00 C ATOM 361 CD PRO A 23 -2.052 23.612 16.000 1.00 0.00 C ATOM 0 HA PRO A 23 -0.156 21.565 17.748 1.00 0.00 H new ATOM 0 HB2 PRO A 23 1.036 24.062 16.880 1.00 0.00 H new ATOM 0 HB3 PRO A 23 1.013 22.552 15.990 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -0.465 24.960 15.396 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -0.489 23.450 14.506 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -2.609 24.534 16.166 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -2.626 23.016 15.291 1.00 0.00 H new ATOM 369 N GLN A 24 -0.464 22.621 20.054 1.00 0.00 N ATOM 370 CA GLN A 24 -0.174 23.162 21.413 1.00 0.00 C ATOM 371 C GLN A 24 0.928 22.328 22.070 1.00 0.00 C ATOM 372 O GLN A 24 2.101 22.616 21.941 1.00 0.00 O ATOM 373 CB GLN A 24 -1.493 23.022 22.177 1.00 0.00 C ATOM 374 CG GLN A 24 -1.264 23.289 23.667 1.00 0.00 C ATOM 375 CD GLN A 24 -2.330 22.558 24.483 1.00 0.00 C ATOM 376 OE1 GLN A 24 -1.974 21.572 25.256 1.00 0.00 O flip ATOM 377 NE2 GLN A 24 -3.498 22.886 24.414 1.00 0.00 N flip ATOM 0 H GLN A 24 -0.987 21.745 20.042 1.00 0.00 H new ATOM 0 HA GLN A 24 0.173 24.195 21.395 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -2.228 23.723 21.782 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -1.900 22.021 22.037 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -0.270 22.950 23.960 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -1.308 24.360 23.867 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -3.776 23.658 23.808 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -4.200 22.389 24.962 1.00 0.00 H new ATOM 386 N ASP A 25 0.558 21.289 22.767 1.00 0.00 N ATOM 387 CA ASP A 25 1.581 20.427 23.425 1.00 0.00 C ATOM 388 C ASP A 25 1.305 18.960 23.091 1.00 0.00 C ATOM 389 O ASP A 25 0.894 18.187 23.933 1.00 0.00 O ATOM 390 CB ASP A 25 1.414 20.685 24.922 1.00 0.00 C ATOM 391 CG ASP A 25 2.642 20.162 25.670 1.00 0.00 C ATOM 392 OD1 ASP A 25 3.575 19.732 25.010 1.00 0.00 O ATOM 393 OD2 ASP A 25 2.630 20.199 26.889 1.00 0.00 O ATOM 0 H ASP A 25 -0.410 20.999 22.910 1.00 0.00 H new ATOM 0 HA ASP A 25 2.595 20.647 23.093 1.00 0.00 H new ATOM 0 HB2 ASP A 25 1.290 21.752 25.106 1.00 0.00 H new ATOM 0 HB3 ASP A 25 0.514 20.191 25.289 1.00 0.00 H new ATOM 398 N LYS A 26 1.521 18.574 21.862 1.00 0.00 N ATOM 399 CA LYS A 26 1.263 17.159 21.461 1.00 0.00 C ATOM 400 C LYS A 26 2.030 16.184 22.361 1.00 0.00 C ATOM 401 O LYS A 26 1.759 15.000 22.372 1.00 0.00 O ATOM 402 CB LYS A 26 1.755 17.064 20.017 1.00 0.00 C ATOM 403 CG LYS A 26 0.608 17.412 19.066 1.00 0.00 C ATOM 404 CD LYS A 26 1.143 17.514 17.636 1.00 0.00 C ATOM 405 CE LYS A 26 0.441 18.664 16.911 1.00 0.00 C ATOM 406 NZ LYS A 26 1.010 18.650 15.533 1.00 0.00 N ATOM 0 H LYS A 26 1.866 19.178 21.116 1.00 0.00 H new ATOM 0 HA LYS A 26 0.210 16.895 21.555 1.00 0.00 H new ATOM 0 HB2 LYS A 26 2.591 17.745 19.860 1.00 0.00 H new ATOM 0 HB3 LYS A 26 2.120 16.058 19.811 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -0.169 16.649 19.121 1.00 0.00 H new ATOM 0 HG3 LYS A 26 0.150 18.356 19.362 1.00 0.00 H new ATOM 0 HD2 LYS A 26 2.220 17.682 17.650 1.00 0.00 H new ATOM 0 HD3 LYS A 26 0.973 16.577 17.105 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -0.639 18.520 16.894 1.00 0.00 H new ATOM 0 HE3 LYS A 26 0.628 19.617 17.406 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 0.578 19.411 14.971 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 2.039 18.796 15.581 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 0.811 17.733 15.084 1.00 0.00 H new ATOM 420 N LYS A 27 2.983 16.666 23.116 1.00 0.00 N ATOM 421 CA LYS A 27 3.757 15.760 24.012 1.00 0.00 C ATOM 422 C LYS A 27 2.821 14.751 24.684 1.00 0.00 C ATOM 423 O LYS A 27 3.222 13.661 25.042 1.00 0.00 O ATOM 424 CB LYS A 27 4.389 16.685 25.050 1.00 0.00 C ATOM 425 CG LYS A 27 5.521 17.483 24.400 1.00 0.00 C ATOM 426 CD LYS A 27 6.742 16.581 24.215 1.00 0.00 C ATOM 427 CE LYS A 27 7.866 17.375 23.547 1.00 0.00 C ATOM 428 NZ LYS A 27 8.441 18.213 24.637 1.00 0.00 N ATOM 0 H LYS A 27 3.258 17.648 23.150 1.00 0.00 H new ATOM 0 HA LYS A 27 4.505 15.181 23.471 1.00 0.00 H new ATOM 0 HB2 LYS A 27 3.637 17.363 25.454 1.00 0.00 H new ATOM 0 HB3 LYS A 27 4.775 16.101 25.886 1.00 0.00 H new ATOM 0 HG2 LYS A 27 5.196 17.875 23.436 1.00 0.00 H new ATOM 0 HG3 LYS A 27 5.780 18.340 25.022 1.00 0.00 H new ATOM 0 HD2 LYS A 27 7.075 16.200 25.180 1.00 0.00 H new ATOM 0 HD3 LYS A 27 6.480 15.717 23.604 1.00 0.00 H new ATOM 0 HE2 LYS A 27 8.618 16.712 23.119 1.00 0.00 H new ATOM 0 HE3 LYS A 27 7.485 17.992 22.733 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 8.425 19.213 24.351 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 7.877 18.092 25.502 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 9.422 17.920 24.819 1.00 0.00 H new ATOM 442 N PHE A 28 1.574 15.101 24.853 1.00 0.00 N ATOM 443 CA PHE A 28 0.615 14.157 25.494 1.00 0.00 C ATOM 444 C PHE A 28 0.629 12.814 24.756 1.00 0.00 C ATOM 445 O PHE A 28 0.194 11.804 25.274 1.00 0.00 O ATOM 446 CB PHE A 28 -0.751 14.832 25.360 1.00 0.00 C ATOM 447 CG PHE A 28 -0.711 16.196 26.009 1.00 0.00 C ATOM 448 CD1 PHE A 28 -0.283 16.329 27.335 1.00 0.00 C ATOM 449 CD2 PHE A 28 -1.104 17.327 25.284 1.00 0.00 C ATOM 450 CE1 PHE A 28 -0.247 17.594 27.935 1.00 0.00 C ATOM 451 CE2 PHE A 28 -1.067 18.592 25.884 1.00 0.00 C ATOM 452 CZ PHE A 28 -0.640 18.725 27.209 1.00 0.00 C ATOM 0 H PHE A 28 1.179 15.999 24.575 1.00 0.00 H new ATOM 0 HA PHE A 28 0.865 13.951 26.535 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -1.019 14.927 24.308 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -1.519 14.217 25.830 1.00 0.00 H new ATOM 0 HD1 PHE A 28 0.019 15.457 27.895 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -1.436 17.224 24.261 1.00 0.00 H new ATOM 0 HE1 PHE A 28 0.084 17.697 28.958 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -1.368 19.465 25.323 1.00 0.00 H new ATOM 0 HZ PHE A 28 -0.613 19.700 27.672 1.00 0.00 H new ATOM 462 N PHE A 29 1.129 12.795 23.548 1.00 0.00 N ATOM 463 CA PHE A 29 1.176 11.519 22.774 1.00 0.00 C ATOM 464 C PHE A 29 1.783 10.400 23.624 1.00 0.00 C ATOM 465 O PHE A 29 1.588 9.230 23.359 1.00 0.00 O ATOM 466 CB PHE A 29 2.076 11.821 21.574 1.00 0.00 C ATOM 467 CG PHE A 29 2.029 10.662 20.606 1.00 0.00 C ATOM 468 CD1 PHE A 29 2.715 9.478 20.899 1.00 0.00 C ATOM 469 CD2 PHE A 29 1.301 10.773 19.416 1.00 0.00 C ATOM 470 CE1 PHE A 29 2.673 8.404 20.002 1.00 0.00 C ATOM 471 CE2 PHE A 29 1.258 9.700 18.519 1.00 0.00 C ATOM 472 CZ PHE A 29 1.945 8.515 18.812 1.00 0.00 C ATOM 0 H PHE A 29 1.507 13.609 23.063 1.00 0.00 H new ATOM 0 HA PHE A 29 0.183 11.185 22.473 1.00 0.00 H new ATOM 0 HB2 PHE A 29 1.747 12.735 21.080 1.00 0.00 H new ATOM 0 HB3 PHE A 29 3.100 11.989 21.907 1.00 0.00 H new ATOM 0 HD1 PHE A 29 3.277 9.393 21.817 1.00 0.00 H new ATOM 0 HD2 PHE A 29 0.772 11.687 19.190 1.00 0.00 H new ATOM 0 HE1 PHE A 29 3.202 7.490 20.228 1.00 0.00 H new ATOM 0 HE2 PHE A 29 0.695 9.785 17.601 1.00 0.00 H new ATOM 0 HZ PHE A 29 1.913 7.687 18.119 1.00 0.00 H new ATOM 482 N GLN A 30 2.521 10.749 24.643 1.00 0.00 N ATOM 483 CA GLN A 30 3.144 9.708 25.508 1.00 0.00 C ATOM 484 C GLN A 30 2.078 8.985 26.339 1.00 0.00 C ATOM 485 O GLN A 30 2.376 8.074 27.086 1.00 0.00 O ATOM 486 CB GLN A 30 4.101 10.479 26.417 1.00 0.00 C ATOM 487 CG GLN A 30 5.343 10.884 25.623 1.00 0.00 C ATOM 488 CD GLN A 30 6.519 11.085 26.580 1.00 0.00 C ATOM 489 OE1 GLN A 30 6.897 10.179 27.295 1.00 0.00 O ATOM 490 NE2 GLN A 30 7.116 12.245 26.623 1.00 0.00 N ATOM 0 H GLN A 30 2.719 11.712 24.914 1.00 0.00 H new ATOM 0 HA GLN A 30 3.655 8.942 24.925 1.00 0.00 H new ATOM 0 HB2 GLN A 30 3.606 11.365 26.816 1.00 0.00 H new ATOM 0 HB3 GLN A 30 4.386 9.862 27.269 1.00 0.00 H new ATOM 0 HG2 GLN A 30 5.585 10.115 24.889 1.00 0.00 H new ATOM 0 HG3 GLN A 30 5.150 11.803 25.070 1.00 0.00 H new ATOM 0 HE21 GLN A 30 6.798 13.005 26.022 1.00 0.00 H new ATOM 0 HE22 GLN A 30 7.901 12.391 27.258 1.00 0.00 H new ATOM 499 N SER A 31 0.840 9.381 26.218 1.00 0.00 N ATOM 500 CA SER A 31 -0.235 8.708 27.007 1.00 0.00 C ATOM 501 C SER A 31 -1.460 8.453 26.126 1.00 0.00 C ATOM 502 O SER A 31 -1.744 9.196 25.208 1.00 0.00 O ATOM 503 CB SER A 31 -0.575 9.691 28.128 1.00 0.00 C ATOM 504 OG SER A 31 0.545 9.835 28.988 1.00 0.00 O ATOM 0 H SER A 31 0.526 10.138 25.610 1.00 0.00 H new ATOM 0 HA SER A 31 0.082 7.740 27.395 1.00 0.00 H new ATOM 0 HB2 SER A 31 -0.850 10.658 27.707 1.00 0.00 H new ATOM 0 HB3 SER A 31 -1.436 9.332 28.692 1.00 0.00 H new ATOM 0 HG SER A 31 0.328 10.466 29.705 1.00 0.00 H new ATOM 510 N LEU A 32 -2.190 7.404 26.400 1.00 0.00 N ATOM 511 CA LEU A 32 -3.398 7.102 25.579 1.00 0.00 C ATOM 512 C LEU A 32 -4.299 8.332 25.498 1.00 0.00 C ATOM 513 O LEU A 32 -4.759 8.711 24.439 1.00 0.00 O ATOM 514 CB LEU A 32 -4.109 5.970 26.317 1.00 0.00 C ATOM 515 CG LEU A 32 -4.973 5.179 25.332 1.00 0.00 C ATOM 516 CD1 LEU A 32 -6.102 6.074 24.814 1.00 0.00 C ATOM 517 CD2 LEU A 32 -4.113 4.711 24.157 1.00 0.00 C ATOM 0 H LEU A 32 -2.002 6.745 27.155 1.00 0.00 H new ATOM 0 HA LEU A 32 -3.142 6.824 24.557 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -3.377 5.311 26.785 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -4.729 6.376 27.116 1.00 0.00 H new ATOM 0 HG LEU A 32 -5.398 4.311 25.837 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -6.719 5.512 24.112 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -6.716 6.406 25.651 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -5.676 6.941 24.309 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -4.730 4.148 23.456 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -3.687 5.577 23.650 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -3.309 4.074 24.526 1.00 0.00 H new ATOM 529 N ASP A 33 -4.550 8.961 26.610 1.00 0.00 N ATOM 530 CA ASP A 33 -5.417 10.171 26.595 1.00 0.00 C ATOM 531 C ASP A 33 -4.823 11.199 25.639 1.00 0.00 C ATOM 532 O ASP A 33 -5.522 11.830 24.873 1.00 0.00 O ATOM 533 CB ASP A 33 -5.403 10.693 28.032 1.00 0.00 C ATOM 534 CG ASP A 33 -6.252 9.777 28.915 1.00 0.00 C ATOM 535 OD1 ASP A 33 -7.044 9.027 28.368 1.00 0.00 O ATOM 536 OD2 ASP A 33 -6.096 9.840 30.124 1.00 0.00 O ATOM 0 H ASP A 33 -4.194 8.691 27.527 1.00 0.00 H new ATOM 0 HA ASP A 33 -6.433 9.961 26.261 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -4.380 10.731 28.407 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -5.792 11.711 28.065 1.00 0.00 H new ATOM 541 N GLY A 34 -3.530 11.357 25.667 1.00 0.00 N ATOM 542 CA GLY A 34 -2.886 12.327 24.745 1.00 0.00 C ATOM 543 C GLY A 34 -3.015 11.792 23.321 1.00 0.00 C ATOM 544 O GLY A 34 -3.380 12.502 22.406 1.00 0.00 O ATOM 0 H GLY A 34 -2.894 10.857 26.288 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -3.362 13.304 24.828 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -1.836 12.461 25.007 1.00 0.00 H new ATOM 548 N ILE A 35 -2.735 10.534 23.133 1.00 0.00 N ATOM 549 CA ILE A 35 -2.860 9.946 21.773 1.00 0.00 C ATOM 550 C ILE A 35 -4.274 10.189 21.250 1.00 0.00 C ATOM 551 O ILE A 35 -4.481 10.441 20.080 1.00 0.00 O ATOM 552 CB ILE A 35 -2.585 8.449 21.958 1.00 0.00 C ATOM 553 CG1 ILE A 35 -1.076 8.209 21.948 1.00 0.00 C ATOM 554 CG2 ILE A 35 -3.228 7.654 20.817 1.00 0.00 C ATOM 555 CD1 ILE A 35 -0.529 8.490 20.547 1.00 0.00 C ATOM 0 H ILE A 35 -2.426 9.889 23.860 1.00 0.00 H new ATOM 0 HA ILE A 35 -2.170 10.385 21.052 1.00 0.00 H new ATOM 0 HB ILE A 35 -3.008 8.122 22.908 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -0.588 8.855 22.678 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -0.858 7.181 22.237 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -3.028 6.592 20.956 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -4.305 7.824 20.817 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -2.809 7.981 19.865 1.00 0.00 H new ATOM 0 HD11 ILE A 35 0.548 8.320 20.536 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -1.009 7.825 19.829 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -0.735 9.526 20.277 1.00 0.00 H new ATOM 567 N MET A 36 -5.248 10.124 22.113 1.00 0.00 N ATOM 568 CA MET A 36 -6.649 10.364 21.663 1.00 0.00 C ATOM 569 C MET A 36 -6.831 11.834 21.288 1.00 0.00 C ATOM 570 O MET A 36 -7.065 12.166 20.144 1.00 0.00 O ATOM 571 CB MET A 36 -7.526 10.019 22.861 1.00 0.00 C ATOM 572 CG MET A 36 -8.186 8.657 22.636 1.00 0.00 C ATOM 573 SD MET A 36 -9.449 8.379 23.902 1.00 0.00 S ATOM 574 CE MET A 36 -10.393 7.121 23.009 1.00 0.00 C ATOM 0 H MET A 36 -5.137 9.916 23.105 1.00 0.00 H new ATOM 0 HA MET A 36 -6.904 9.767 20.788 1.00 0.00 H new ATOM 0 HB2 MET A 36 -6.926 9.998 23.770 1.00 0.00 H new ATOM 0 HB3 MET A 36 -8.288 10.786 23.000 1.00 0.00 H new ATOM 0 HG2 MET A 36 -8.636 8.619 21.644 1.00 0.00 H new ATOM 0 HG3 MET A 36 -7.436 7.867 22.676 1.00 0.00 H new ATOM 0 HE1 MET A 36 -11.238 6.799 23.618 1.00 0.00 H new ATOM 0 HE2 MET A 36 -10.760 7.539 22.071 1.00 0.00 H new ATOM 0 HE3 MET A 36 -9.751 6.266 22.798 1.00 0.00 H new ATOM 584 N PHE A 37 -6.723 12.719 22.243 1.00 0.00 N ATOM 585 CA PHE A 37 -6.887 14.163 21.924 1.00 0.00 C ATOM 586 C PHE A 37 -6.031 14.502 20.698 1.00 0.00 C ATOM 587 O PHE A 37 -6.509 15.065 19.733 1.00 0.00 O ATOM 588 CB PHE A 37 -6.437 14.910 23.200 1.00 0.00 C ATOM 589 CG PHE A 37 -5.269 15.830 22.917 1.00 0.00 C ATOM 590 CD1 PHE A 37 -3.959 15.354 23.032 1.00 0.00 C ATOM 591 CD2 PHE A 37 -5.500 17.156 22.535 1.00 0.00 C ATOM 592 CE1 PHE A 37 -2.881 16.202 22.763 1.00 0.00 C ATOM 593 CE2 PHE A 37 -4.421 18.006 22.267 1.00 0.00 C ATOM 594 CZ PHE A 37 -3.112 17.528 22.381 1.00 0.00 C ATOM 0 H PHE A 37 -6.530 12.505 23.221 1.00 0.00 H new ATOM 0 HA PHE A 37 -7.908 14.446 21.668 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -7.270 15.489 23.598 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -6.156 14.188 23.967 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -3.780 14.331 23.329 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -6.512 17.524 22.447 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -1.870 15.834 22.850 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -4.599 19.030 21.973 1.00 0.00 H new ATOM 0 HZ PHE A 37 -2.279 18.183 22.174 1.00 0.00 H new ATOM 604 N ILE A 38 -4.774 14.144 20.718 1.00 0.00 N ATOM 605 CA ILE A 38 -3.910 14.434 19.542 1.00 0.00 C ATOM 606 C ILE A 38 -4.623 13.979 18.271 1.00 0.00 C ATOM 607 O ILE A 38 -4.562 14.625 17.244 1.00 0.00 O ATOM 608 CB ILE A 38 -2.634 13.622 19.767 1.00 0.00 C ATOM 609 CG1 ILE A 38 -1.788 14.292 20.852 1.00 0.00 C ATOM 610 CG2 ILE A 38 -1.834 13.563 18.464 1.00 0.00 C ATOM 611 CD1 ILE A 38 -0.400 13.651 20.888 1.00 0.00 C ATOM 0 H ILE A 38 -4.313 13.667 21.493 1.00 0.00 H new ATOM 0 HA ILE A 38 -3.689 15.496 19.433 1.00 0.00 H new ATOM 0 HB ILE A 38 -2.896 12.612 20.082 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -1.701 15.360 20.652 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -2.273 14.187 21.822 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -0.924 12.985 18.622 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -2.436 13.088 17.689 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -1.572 14.574 18.152 1.00 0.00 H new ATOM 0 HD11 ILE A 38 0.202 14.129 21.661 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -0.496 12.588 21.108 1.00 0.00 H new ATOM 0 HD13 ILE A 38 0.085 13.779 19.920 1.00 0.00 H new ATOM 623 N ASN A 39 -5.317 12.875 18.341 1.00 0.00 N ATOM 624 CA ASN A 39 -6.055 12.385 17.144 1.00 0.00 C ATOM 625 C ASN A 39 -7.278 13.272 16.911 1.00 0.00 C ATOM 626 O ASN A 39 -7.703 13.484 15.793 1.00 0.00 O ATOM 627 CB ASN A 39 -6.476 10.956 17.488 1.00 0.00 C ATOM 628 CG ASN A 39 -5.240 10.055 17.604 1.00 0.00 C ATOM 629 OD1 ASN A 39 -4.043 10.567 17.465 1.00 0.00 O flip ATOM 630 ND2 ASN A 39 -5.364 8.867 17.826 1.00 0.00 N flip ATOM 0 H ASN A 39 -5.404 12.293 19.174 1.00 0.00 H new ATOM 0 HA ASN A 39 -5.454 12.411 16.235 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -7.031 10.948 18.426 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -7.145 10.571 16.719 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -6.294 8.463 17.935 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -4.538 8.274 17.903 1.00 0.00 H new ATOM 637 N LYS A 40 -7.837 13.802 17.964 1.00 0.00 N ATOM 638 CA LYS A 40 -9.023 14.690 17.814 1.00 0.00 C ATOM 639 C LYS A 40 -8.566 16.071 17.338 1.00 0.00 C ATOM 640 O LYS A 40 -9.270 16.760 16.629 1.00 0.00 O ATOM 641 CB LYS A 40 -9.633 14.779 19.214 1.00 0.00 C ATOM 642 CG LYS A 40 -10.554 13.582 19.448 1.00 0.00 C ATOM 643 CD LYS A 40 -10.718 13.356 20.953 1.00 0.00 C ATOM 644 CE LYS A 40 -10.858 11.857 21.232 1.00 0.00 C ATOM 645 NZ LYS A 40 -11.686 11.777 22.469 1.00 0.00 N ATOM 0 H LYS A 40 -7.522 13.658 18.924 1.00 0.00 H new ATOM 0 HA LYS A 40 -9.742 14.314 17.086 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -8.844 14.796 19.965 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -10.193 15.708 19.319 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -11.526 13.761 18.988 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -10.138 12.691 18.978 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -9.857 13.757 21.488 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -11.596 13.888 21.318 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -11.339 11.343 20.400 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -9.884 11.389 21.376 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -11.828 10.780 22.728 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -11.200 12.270 23.245 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -12.609 12.225 22.299 1.00 0.00 H new ATOM 659 N CYS A 41 -7.383 16.468 17.720 1.00 0.00 N ATOM 660 CA CYS A 41 -6.857 17.796 17.291 1.00 0.00 C ATOM 661 C CYS A 41 -7.206 18.046 15.824 1.00 0.00 C ATOM 662 O CYS A 41 -8.056 18.852 15.501 1.00 0.00 O ATOM 663 CB CYS A 41 -5.339 17.680 17.469 1.00 0.00 C ATOM 664 SG CYS A 41 -4.489 18.963 16.513 1.00 0.00 S ATOM 0 H CYS A 41 -6.755 15.927 18.314 1.00 0.00 H new ATOM 0 HA CYS A 41 -7.278 18.622 17.863 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -5.082 17.774 18.524 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -5.003 16.695 17.146 1.00 0.00 H new ATOM 669 N ALA A 42 -6.546 17.359 14.938 1.00 0.00 N ATOM 670 CA ALA A 42 -6.824 17.548 13.486 1.00 0.00 C ATOM 671 C ALA A 42 -8.313 17.343 13.197 1.00 0.00 C ATOM 672 O ALA A 42 -8.876 17.963 12.318 1.00 0.00 O ATOM 673 CB ALA A 42 -5.987 16.482 12.779 1.00 0.00 C ATOM 0 H ALA A 42 -5.824 16.672 15.155 1.00 0.00 H new ATOM 0 HA ALA A 42 -6.573 18.553 13.147 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -6.138 16.556 11.702 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -4.933 16.635 13.009 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -6.293 15.493 13.121 1.00 0.00 H new ATOM 679 N THR A 43 -8.955 16.478 13.930 1.00 0.00 N ATOM 680 CA THR A 43 -10.407 16.236 13.696 1.00 0.00 C ATOM 681 C THR A 43 -11.219 17.465 14.112 1.00 0.00 C ATOM 682 O THR A 43 -11.927 18.049 13.319 1.00 0.00 O ATOM 683 CB THR A 43 -10.757 15.037 14.577 1.00 0.00 C ATOM 684 OG1 THR A 43 -9.838 13.983 14.327 1.00 0.00 O ATOM 685 CG2 THR A 43 -12.177 14.564 14.259 1.00 0.00 C ATOM 0 H THR A 43 -8.538 15.928 14.681 1.00 0.00 H new ATOM 0 HA THR A 43 -10.631 16.047 12.646 1.00 0.00 H new ATOM 0 HB THR A 43 -10.700 15.328 15.626 1.00 0.00 H new ATOM 0 HG1 THR A 43 -9.138 13.990 15.012 1.00 0.00 H new ATOM 0 HG21 THR A 43 -12.425 13.709 14.888 1.00 0.00 H new ATOM 0 HG22 THR A 43 -12.882 15.373 14.452 1.00 0.00 H new ATOM 0 HG23 THR A 43 -12.237 14.273 13.210 1.00 0.00 H new ATOM 693 N CYS A 44 -11.119 17.863 15.349 1.00 0.00 N ATOM 694 CA CYS A 44 -11.886 19.054 15.813 1.00 0.00 C ATOM 695 C CYS A 44 -11.680 20.224 14.848 1.00 0.00 C ATOM 696 O CYS A 44 -12.585 20.991 14.585 1.00 0.00 O ATOM 697 CB CYS A 44 -11.307 19.385 17.189 1.00 0.00 C ATOM 698 SG CYS A 44 -12.431 20.502 18.064 1.00 0.00 S ATOM 0 H CYS A 44 -10.540 17.416 16.059 1.00 0.00 H new ATOM 0 HA CYS A 44 -12.958 18.864 15.857 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -11.165 18.471 17.765 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -10.327 19.849 17.081 1.00 0.00 H new ATOM 0 HG CYS A 44 -12.545 20.121 19.302 1.00 0.00 H new ATOM 703 N LYS A 45 -10.495 20.367 14.322 1.00 0.00 N ATOM 704 CA LYS A 45 -10.227 21.489 13.377 1.00 0.00 C ATOM 705 C LYS A 45 -11.183 21.423 12.181 1.00 0.00 C ATOM 706 O LYS A 45 -11.768 22.413 11.790 1.00 0.00 O ATOM 707 CB LYS A 45 -8.784 21.280 12.921 1.00 0.00 C ATOM 708 CG LYS A 45 -8.439 22.301 11.836 1.00 0.00 C ATOM 709 CD LYS A 45 -7.441 21.685 10.855 1.00 0.00 C ATOM 710 CE LYS A 45 -7.003 22.744 9.841 1.00 0.00 C ATOM 711 NZ LYS A 45 -5.860 22.125 9.111 1.00 0.00 N ATOM 0 H LYS A 45 -9.700 19.755 14.505 1.00 0.00 H new ATOM 0 HA LYS A 45 -10.374 22.464 13.842 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -8.105 21.389 13.767 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -8.656 20.268 12.537 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -9.343 22.606 11.308 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -8.015 23.198 12.287 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -6.575 21.302 11.394 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -7.896 20.839 10.340 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -7.815 22.999 9.160 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -6.702 23.666 10.338 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -5.503 22.791 8.396 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -5.100 21.899 9.784 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -6.179 21.253 8.643 1.00 0.00 H new ATOM 725 N MET A 46 -11.345 20.268 11.594 1.00 0.00 N ATOM 726 CA MET A 46 -12.260 20.153 10.423 1.00 0.00 C ATOM 727 C MET A 46 -13.709 20.388 10.858 1.00 0.00 C ATOM 728 O MET A 46 -14.546 20.785 10.071 1.00 0.00 O ATOM 729 CB MET A 46 -12.069 18.727 9.899 1.00 0.00 C ATOM 730 CG MET A 46 -12.672 17.718 10.879 1.00 0.00 C ATOM 731 SD MET A 46 -13.854 16.662 10.005 1.00 0.00 S ATOM 732 CE MET A 46 -12.726 15.288 9.669 1.00 0.00 C ATOM 0 H MET A 46 -10.885 19.402 11.874 1.00 0.00 H new ATOM 0 HA MET A 46 -12.040 20.894 9.654 1.00 0.00 H new ATOM 0 HB2 MET A 46 -12.543 18.624 8.923 1.00 0.00 H new ATOM 0 HB3 MET A 46 -11.007 18.522 9.762 1.00 0.00 H new ATOM 0 HG2 MET A 46 -11.884 17.110 11.323 1.00 0.00 H new ATOM 0 HG3 MET A 46 -13.170 18.241 11.696 1.00 0.00 H new ATOM 0 HE1 MET A 46 -13.257 14.506 9.125 1.00 0.00 H new ATOM 0 HE2 MET A 46 -11.889 15.643 9.068 1.00 0.00 H new ATOM 0 HE3 MET A 46 -12.352 14.886 10.610 1.00 0.00 H new ATOM 742 N ILE A 47 -14.010 20.155 12.105 1.00 0.00 N ATOM 743 CA ILE A 47 -15.403 20.376 12.587 1.00 0.00 C ATOM 744 C ILE A 47 -15.756 21.855 12.452 1.00 0.00 C ATOM 745 O ILE A 47 -16.867 22.214 12.117 1.00 0.00 O ATOM 746 CB ILE A 47 -15.392 19.955 14.058 1.00 0.00 C ATOM 747 CG1 ILE A 47 -14.924 18.502 14.177 1.00 0.00 C ATOM 748 CG2 ILE A 47 -16.802 20.086 14.635 1.00 0.00 C ATOM 749 CD1 ILE A 47 -15.628 17.644 13.122 1.00 0.00 C ATOM 0 H ILE A 47 -13.353 19.822 12.811 1.00 0.00 H new ATOM 0 HA ILE A 47 -16.140 19.810 12.017 1.00 0.00 H new ATOM 0 HB ILE A 47 -14.709 20.599 14.612 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -13.844 18.446 14.043 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -15.142 18.120 15.174 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -16.796 19.786 15.683 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -17.133 21.122 14.556 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -17.484 19.444 14.078 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -15.292 16.611 13.210 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -16.706 17.690 13.276 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -15.388 18.020 12.128 1.00 0.00 H new ATOM 761 N LEU A 48 -14.808 22.715 12.701 1.00 0.00 N ATOM 762 CA LEU A 48 -15.074 24.172 12.578 1.00 0.00 C ATOM 763 C LEU A 48 -15.301 24.530 11.111 1.00 0.00 C ATOM 764 O LEU A 48 -16.126 25.359 10.784 1.00 0.00 O ATOM 765 CB LEU A 48 -13.813 24.846 13.111 1.00 0.00 C ATOM 766 CG LEU A 48 -13.592 24.416 14.560 1.00 0.00 C ATOM 767 CD1 LEU A 48 -12.205 23.786 14.698 1.00 0.00 C ATOM 768 CD2 LEU A 48 -13.698 25.640 15.470 1.00 0.00 C ATOM 0 H LEU A 48 -13.860 22.469 12.985 1.00 0.00 H new ATOM 0 HA LEU A 48 -15.962 24.487 13.126 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -12.953 24.570 12.501 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -13.912 25.930 13.051 1.00 0.00 H new ATOM 0 HG LEU A 48 -14.348 23.685 14.847 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -12.046 23.479 15.732 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -12.134 22.916 14.046 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -11.445 24.514 14.415 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -13.541 25.338 16.506 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -12.941 26.371 15.186 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -14.688 26.085 15.368 1.00 0.00 H new