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 Set 1.1: A 36 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 GLN : amide:sc= -0.0778 K(o=-0.078,f=-1.7!) USER MOD Single : A 15 MET CE :methyl -162:sc= -0.0252 (180deg=-0.568) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc=-0.000803 X(o=-0.0008,f=-0.049) USER MOD Single : A 19 LYS NZ :NH3+ 148:sc= -0.266 (180deg=-1.42!) USER MOD Single : A 24 GLN : amide:sc= 0.0794 X(o=0.079,f=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 GLN : amide:sc= -0.0202 X(o=-0.02,f=-0.18) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 39 ASN :FLIP amide:sc= -3.81! C(o=-4.5!,f=-3.8!) USER MOD Single : A 43 THR OG1 : rot 96:sc= 0.00189 USER MOD Single : A 44 CYS SG : rot 57:sc= -0.967 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 MET CE :methyl 154:sc= -0.0446 (180deg=-0.42) USER MOD ----------------------------------------------------------------- ATOM 157 N PHE A 11 -10.645 20.439 22.700 1.00 0.00 N ATOM 158 CA PHE A 11 -9.799 21.499 22.083 1.00 0.00 C ATOM 159 C PHE A 11 -10.551 22.831 22.054 1.00 0.00 C ATOM 160 O PHE A 11 -9.969 23.876 21.845 1.00 0.00 O ATOM 161 CB PHE A 11 -9.533 21.016 20.659 1.00 0.00 C ATOM 162 CG PHE A 11 -8.521 19.894 20.680 1.00 0.00 C ATOM 163 CD1 PHE A 11 -8.936 18.576 20.907 1.00 0.00 C ATOM 164 CD2 PHE A 11 -7.166 20.173 20.465 1.00 0.00 C ATOM 165 CE1 PHE A 11 -7.997 17.539 20.916 1.00 0.00 C ATOM 166 CE2 PHE A 11 -6.227 19.136 20.476 1.00 0.00 C ATOM 167 CZ PHE A 11 -6.643 17.819 20.700 1.00 0.00 C ATOM 0 HA PHE A 11 -8.878 21.662 22.642 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -10.461 20.672 20.202 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -9.163 21.840 20.049 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -9.981 18.360 21.075 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -6.845 21.189 20.291 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -8.317 16.522 21.090 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -5.182 19.352 20.312 1.00 0.00 H new ATOM 0 HZ PHE A 11 -5.919 17.018 20.706 1.00 0.00 H new ATOM 177 N GLN A 12 -11.840 22.806 22.257 1.00 0.00 N ATOM 178 CA GLN A 12 -12.617 24.077 22.234 1.00 0.00 C ATOM 179 C GLN A 12 -11.882 25.154 23.032 1.00 0.00 C ATOM 180 O GLN A 12 -11.889 26.316 22.678 1.00 0.00 O ATOM 181 CB GLN A 12 -13.956 23.745 22.891 1.00 0.00 C ATOM 182 CG GLN A 12 -14.830 25.000 22.915 1.00 0.00 C ATOM 183 CD GLN A 12 -15.826 24.906 24.073 1.00 0.00 C ATOM 184 OE1 GLN A 12 -15.980 23.861 24.675 1.00 0.00 O ATOM 185 NE2 GLN A 12 -16.515 25.961 24.412 1.00 0.00 N ATOM 0 H GLN A 12 -12.387 21.964 22.437 1.00 0.00 H new ATOM 0 HA GLN A 12 -12.749 24.460 21.222 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -14.457 22.949 22.340 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -13.796 23.379 23.905 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -14.207 25.888 23.028 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -15.363 25.103 21.970 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -16.386 26.838 23.907 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -17.182 25.909 25.182 1.00 0.00 H new ATOM 194 N ALA A 13 -11.245 24.779 24.107 1.00 0.00 N ATOM 195 CA ALA A 13 -10.508 25.785 24.924 1.00 0.00 C ATOM 196 C ALA A 13 -9.320 26.335 24.131 1.00 0.00 C ATOM 197 O ALA A 13 -8.820 27.408 24.408 1.00 0.00 O ATOM 198 CB ALA A 13 -10.025 25.019 26.156 1.00 0.00 C ATOM 0 H ALA A 13 -11.203 23.821 24.455 1.00 0.00 H new ATOM 0 HA ALA A 13 -11.132 26.637 25.196 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -9.471 25.693 26.810 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -10.883 24.616 26.694 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -9.375 24.201 25.844 1.00 0.00 H new ATOM 204 N PHE A 14 -8.862 25.608 23.148 1.00 0.00 N ATOM 205 CA PHE A 14 -7.708 26.089 22.341 1.00 0.00 C ATOM 206 C PHE A 14 -8.201 26.869 21.119 1.00 0.00 C ATOM 207 O PHE A 14 -7.477 27.063 20.164 1.00 0.00 O ATOM 208 CB PHE A 14 -6.983 24.819 21.902 1.00 0.00 C ATOM 209 CG PHE A 14 -6.788 23.909 23.091 1.00 0.00 C ATOM 210 CD1 PHE A 14 -6.656 24.448 24.375 1.00 0.00 C ATOM 211 CD2 PHE A 14 -6.738 22.524 22.904 1.00 0.00 C ATOM 212 CE1 PHE A 14 -6.474 23.601 25.474 1.00 0.00 C ATOM 213 CE2 PHE A 14 -6.556 21.675 24.002 1.00 0.00 C ATOM 214 CZ PHE A 14 -6.423 22.213 25.288 1.00 0.00 C ATOM 0 H PHE A 14 -9.238 24.702 22.870 1.00 0.00 H new ATOM 0 HA PHE A 14 -7.061 26.760 22.906 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -7.559 24.308 21.131 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -6.018 25.073 21.463 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -6.695 25.518 24.518 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -6.840 22.109 21.912 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -6.373 24.017 26.466 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -6.518 20.605 23.857 1.00 0.00 H new ATOM 0 HZ PHE A 14 -6.281 21.559 26.136 1.00 0.00 H new ATOM 224 N MET A 15 -9.427 27.314 21.136 1.00 0.00 N ATOM 225 CA MET A 15 -9.955 28.073 19.971 1.00 0.00 C ATOM 226 C MET A 15 -9.847 29.582 20.224 1.00 0.00 C ATOM 227 O MET A 15 -10.453 30.117 21.131 1.00 0.00 O ATOM 228 CB MET A 15 -11.417 27.643 19.855 1.00 0.00 C ATOM 229 CG MET A 15 -12.245 28.305 20.959 1.00 0.00 C ATOM 230 SD MET A 15 -13.836 27.455 21.110 1.00 0.00 S ATOM 231 CE MET A 15 -14.515 27.956 19.509 1.00 0.00 C ATOM 0 H MET A 15 -10.084 27.185 21.905 1.00 0.00 H new ATOM 0 HA MET A 15 -9.398 27.872 19.056 1.00 0.00 H new ATOM 0 HB2 MET A 15 -11.810 27.921 18.877 1.00 0.00 H new ATOM 0 HB3 MET A 15 -11.493 26.558 19.932 1.00 0.00 H new ATOM 0 HG2 MET A 15 -11.707 28.264 21.906 1.00 0.00 H new ATOM 0 HG3 MET A 15 -12.404 29.358 20.728 1.00 0.00 H new ATOM 0 HE1 MET A 15 -15.596 27.819 19.513 1.00 0.00 H new ATOM 0 HE2 MET A 15 -14.283 29.006 19.328 1.00 0.00 H new ATOM 0 HE3 MET A 15 -14.075 27.346 18.720 1.00 0.00 H new ATOM 241 N LYS A 16 -9.078 30.271 19.426 1.00 0.00 N ATOM 242 CA LYS A 16 -8.934 31.741 19.616 1.00 0.00 C ATOM 243 C LYS A 16 -9.903 32.485 18.693 1.00 0.00 C ATOM 244 O LYS A 16 -9.592 32.773 17.554 1.00 0.00 O ATOM 245 CB LYS A 16 -7.485 32.052 19.238 1.00 0.00 C ATOM 246 CG LYS A 16 -7.153 33.492 19.632 1.00 0.00 C ATOM 247 CD LYS A 16 -6.464 34.195 18.461 1.00 0.00 C ATOM 248 CE LYS A 16 -6.122 35.632 18.857 1.00 0.00 C ATOM 249 NZ LYS A 16 -5.095 36.067 17.869 1.00 0.00 N ATOM 0 H LYS A 16 -8.543 29.879 18.651 1.00 0.00 H new ATOM 0 HA LYS A 16 -9.161 32.052 20.636 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -6.810 31.361 19.743 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -7.340 31.914 18.167 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -8.064 34.025 19.905 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -6.504 33.500 20.508 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -5.557 33.658 18.183 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -7.116 34.193 17.587 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -7.003 36.273 18.819 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -5.736 35.680 19.875 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -4.808 37.045 18.074 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -4.266 35.443 17.933 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -5.493 36.017 16.910 1.00 0.00 H new ATOM 263 N ASN A 17 -11.075 32.791 19.175 1.00 0.00 N ATOM 264 CA ASN A 17 -12.067 33.510 18.327 1.00 0.00 C ATOM 265 C ASN A 17 -12.364 32.704 17.060 1.00 0.00 C ATOM 266 O ASN A 17 -12.299 33.211 15.958 1.00 0.00 O ATOM 267 CB ASN A 17 -11.403 34.841 17.977 1.00 0.00 C ATOM 268 CG ASN A 17 -11.046 35.588 19.264 1.00 0.00 C ATOM 269 OD1 ASN A 17 -11.873 35.742 20.139 1.00 0.00 O ATOM 270 ND2 ASN A 17 -9.839 36.059 19.414 1.00 0.00 N ATOM 0 H ASN A 17 -11.389 32.574 20.121 1.00 0.00 H new ATOM 0 HA ASN A 17 -13.018 33.655 18.839 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -10.505 34.667 17.384 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -12.075 35.445 17.368 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -9.589 36.558 20.268 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -9.145 35.929 18.678 1.00 0.00 H new ATOM 277 N GLY A 18 -12.692 31.450 17.212 1.00 0.00 N ATOM 278 CA GLY A 18 -13.000 30.609 16.020 1.00 0.00 C ATOM 279 C GLY A 18 -11.704 30.037 15.440 1.00 0.00 C ATOM 280 O GLY A 18 -11.724 29.128 14.634 1.00 0.00 O ATOM 0 H GLY A 18 -12.760 30.971 18.110 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -13.673 29.798 16.300 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -13.515 31.205 15.266 1.00 0.00 H new ATOM 284 N LYS A 19 -10.577 30.562 15.838 1.00 0.00 N ATOM 285 CA LYS A 19 -9.284 30.045 15.300 1.00 0.00 C ATOM 286 C LYS A 19 -8.701 28.987 16.241 1.00 0.00 C ATOM 287 O LYS A 19 -8.193 29.298 17.299 1.00 0.00 O ATOM 288 CB LYS A 19 -8.364 31.263 15.235 1.00 0.00 C ATOM 289 CG LYS A 19 -7.138 30.930 14.382 1.00 0.00 C ATOM 290 CD LYS A 19 -6.129 30.144 15.223 1.00 0.00 C ATOM 291 CE LYS A 19 -4.823 30.936 15.321 1.00 0.00 C ATOM 292 NZ LYS A 19 -5.215 32.242 15.921 1.00 0.00 N ATOM 0 H LYS A 19 -10.495 31.324 16.510 1.00 0.00 H new ATOM 0 HA LYS A 19 -9.406 29.572 14.326 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -8.897 32.113 14.809 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -8.054 31.552 16.239 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -7.435 30.345 13.511 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -6.681 31.847 14.009 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -6.533 29.962 16.219 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -5.943 29.169 14.771 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -4.092 30.419 15.942 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -4.368 31.072 14.340 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -4.433 32.605 16.503 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -5.428 32.922 15.164 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -6.058 32.112 16.516 1.00 0.00 H new ATOM 306 N LEU A 20 -8.766 27.740 15.864 1.00 0.00 N ATOM 307 CA LEU A 20 -8.211 26.670 16.741 1.00 0.00 C ATOM 308 C LEU A 20 -6.748 26.399 16.385 1.00 0.00 C ATOM 309 O LEU A 20 -6.427 26.034 15.271 1.00 0.00 O ATOM 310 CB LEU A 20 -9.067 25.436 16.456 1.00 0.00 C ATOM 311 CG LEU A 20 -8.498 24.236 17.218 1.00 0.00 C ATOM 312 CD1 LEU A 20 -8.518 24.530 18.719 1.00 0.00 C ATOM 313 CD2 LEU A 20 -9.347 22.997 16.929 1.00 0.00 C ATOM 0 H LEU A 20 -9.178 27.416 14.989 1.00 0.00 H new ATOM 0 HA LEU A 20 -8.236 26.949 17.794 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -10.098 25.617 16.759 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -9.081 25.228 15.386 1.00 0.00 H new ATOM 0 HG LEU A 20 -7.472 24.055 16.896 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -8.113 23.676 19.262 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -7.912 25.412 18.925 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -9.544 24.712 19.041 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -8.941 22.143 17.472 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -10.373 23.176 17.249 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -9.332 22.787 15.859 1.00 0.00 H new ATOM 325 N PHE A 21 -5.858 26.566 17.325 1.00 0.00 N ATOM 326 CA PHE A 21 -4.416 26.304 17.031 1.00 0.00 C ATOM 327 C PHE A 21 -4.046 24.886 17.475 1.00 0.00 C ATOM 328 O PHE A 21 -3.574 24.665 18.572 1.00 0.00 O ATOM 329 CB PHE A 21 -3.609 27.353 17.813 1.00 0.00 C ATOM 330 CG PHE A 21 -4.210 27.586 19.180 1.00 0.00 C ATOM 331 CD1 PHE A 21 -3.834 26.779 20.261 1.00 0.00 C ATOM 332 CD2 PHE A 21 -5.139 28.616 19.367 1.00 0.00 C ATOM 333 CE1 PHE A 21 -4.389 27.002 21.527 1.00 0.00 C ATOM 334 CE2 PHE A 21 -5.692 28.841 20.633 1.00 0.00 C ATOM 335 CZ PHE A 21 -5.317 28.032 21.713 1.00 0.00 C ATOM 0 H PHE A 21 -6.062 26.870 18.277 1.00 0.00 H new ATOM 0 HA PHE A 21 -4.204 26.377 15.964 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -2.576 27.020 17.917 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -3.587 28.290 17.256 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -3.116 25.985 20.118 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -5.430 29.238 18.533 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -4.100 26.378 22.360 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -6.407 29.638 20.777 1.00 0.00 H new ATOM 0 HZ PHE A 21 -5.745 28.203 22.690 1.00 0.00 H new ATOM 345 N CYS A 22 -4.266 23.923 16.622 1.00 0.00 N ATOM 346 CA CYS A 22 -3.939 22.511 16.978 1.00 0.00 C ATOM 347 C CYS A 22 -2.454 22.339 17.356 1.00 0.00 C ATOM 348 O CYS A 22 -2.157 21.634 18.300 1.00 0.00 O ATOM 349 CB CYS A 22 -4.285 21.690 15.733 1.00 0.00 C ATOM 350 SG CYS A 22 -4.020 19.932 16.078 1.00 0.00 S ATOM 0 H CYS A 22 -4.660 24.053 15.690 1.00 0.00 H new ATOM 0 HA CYS A 22 -4.501 22.187 17.854 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -5.322 21.863 15.447 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -3.666 22.004 14.893 1.00 0.00 H new ATOM 355 N PRO A 23 -1.555 22.967 16.625 1.00 0.00 N ATOM 356 CA PRO A 23 -0.112 22.826 16.940 1.00 0.00 C ATOM 357 C PRO A 23 0.199 23.394 18.329 1.00 0.00 C ATOM 358 O PRO A 23 0.805 24.439 18.462 1.00 0.00 O ATOM 359 CB PRO A 23 0.561 23.653 15.841 1.00 0.00 C ATOM 360 CG PRO A 23 -0.530 24.240 14.927 1.00 0.00 C ATOM 361 CD PRO A 23 -1.906 23.834 15.469 1.00 0.00 C ATOM 0 HA PRO A 23 0.228 21.791 16.964 1.00 0.00 H new ATOM 0 HB2 PRO A 23 1.156 24.453 16.281 1.00 0.00 H new ATOM 0 HB3 PRO A 23 1.243 23.029 15.263 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -0.446 25.326 14.889 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -0.404 23.875 13.908 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -2.493 24.700 15.775 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -2.493 23.298 14.724 1.00 0.00 H new ATOM 369 N GLN A 24 -0.206 22.708 19.362 1.00 0.00 N ATOM 370 CA GLN A 24 0.070 23.200 20.742 1.00 0.00 C ATOM 371 C GLN A 24 1.190 22.368 21.375 1.00 0.00 C ATOM 372 O GLN A 24 2.358 22.674 21.235 1.00 0.00 O ATOM 373 CB GLN A 24 -1.243 23.007 21.501 1.00 0.00 C ATOM 374 CG GLN A 24 -1.020 23.281 22.991 1.00 0.00 C ATOM 375 CD GLN A 24 -2.371 23.341 23.707 1.00 0.00 C ATOM 376 OE1 GLN A 24 -2.784 24.388 24.163 1.00 0.00 O ATOM 377 NE2 GLN A 24 -3.081 22.252 23.825 1.00 0.00 N ATOM 0 H GLN A 24 -0.717 21.827 19.310 1.00 0.00 H new ATOM 0 HA GLN A 24 0.396 24.240 20.759 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -2.005 23.680 21.107 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -1.611 21.991 21.359 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -0.400 22.498 23.427 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -0.485 24.221 23.123 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -2.734 21.373 23.442 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -3.983 22.280 24.300 1.00 0.00 H new ATOM 386 N ASP A 25 0.844 21.316 22.064 1.00 0.00 N ATOM 387 CA ASP A 25 1.887 20.461 22.697 1.00 0.00 C ATOM 388 C ASP A 25 1.520 18.985 22.530 1.00 0.00 C ATOM 389 O ASP A 25 1.084 18.337 23.456 1.00 0.00 O ATOM 390 CB ASP A 25 1.879 20.853 24.175 1.00 0.00 C ATOM 391 CG ASP A 25 3.013 20.126 24.902 1.00 0.00 C ATOM 392 OD1 ASP A 25 3.794 19.469 24.233 1.00 0.00 O ATOM 393 OD2 ASP A 25 3.082 20.241 26.115 1.00 0.00 O ATOM 0 H ASP A 25 -0.117 21.011 22.216 1.00 0.00 H new ATOM 0 HA ASP A 25 2.870 20.601 22.247 1.00 0.00 H new ATOM 0 HB2 ASP A 25 2.000 21.931 24.277 1.00 0.00 H new ATOM 0 HB3 ASP A 25 0.920 20.596 24.625 1.00 0.00 H new ATOM 398 N LYS A 26 1.686 18.451 21.351 1.00 0.00 N ATOM 399 CA LYS A 26 1.336 17.017 21.123 1.00 0.00 C ATOM 400 C LYS A 26 2.165 16.096 22.027 1.00 0.00 C ATOM 401 O LYS A 26 1.916 14.909 22.102 1.00 0.00 O ATOM 402 CB LYS A 26 1.661 16.762 19.651 1.00 0.00 C ATOM 403 CG LYS A 26 0.575 17.391 18.776 1.00 0.00 C ATOM 404 CD LYS A 26 0.987 17.298 17.305 1.00 0.00 C ATOM 405 CE LYS A 26 0.137 18.263 16.476 1.00 0.00 C ATOM 406 NZ LYS A 26 0.486 17.959 15.060 1.00 0.00 N ATOM 0 H LYS A 26 2.049 18.944 20.535 1.00 0.00 H new ATOM 0 HA LYS A 26 0.291 16.813 21.357 1.00 0.00 H new ATOM 0 HB2 LYS A 26 2.634 17.186 19.403 1.00 0.00 H new ATOM 0 HB3 LYS A 26 1.722 15.690 19.461 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -0.374 16.879 18.932 1.00 0.00 H new ATOM 0 HG3 LYS A 26 0.425 18.433 19.057 1.00 0.00 H new ATOM 0 HD2 LYS A 26 2.044 17.542 17.196 1.00 0.00 H new ATOM 0 HD3 LYS A 26 0.856 16.278 16.943 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -0.926 18.113 16.662 1.00 0.00 H new ATOM 0 HE3 LYS A 26 0.361 19.300 16.724 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -0.057 18.581 14.427 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 1.503 18.117 14.912 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 0.256 16.967 14.851 1.00 0.00 H new ATOM 420 N LYS A 27 3.146 16.623 22.712 1.00 0.00 N ATOM 421 CA LYS A 27 3.980 15.769 23.607 1.00 0.00 C ATOM 422 C LYS A 27 3.104 14.767 24.366 1.00 0.00 C ATOM 423 O LYS A 27 3.549 13.701 24.740 1.00 0.00 O ATOM 424 CB LYS A 27 4.639 16.748 24.578 1.00 0.00 C ATOM 425 CG LYS A 27 5.707 17.559 23.841 1.00 0.00 C ATOM 426 CD LYS A 27 6.890 16.651 23.492 1.00 0.00 C ATOM 427 CE LYS A 27 7.884 17.421 22.622 1.00 0.00 C ATOM 428 NZ LYS A 27 8.765 16.375 22.030 1.00 0.00 N ATOM 0 H LYS A 27 3.405 17.609 22.690 1.00 0.00 H new ATOM 0 HA LYS A 27 4.712 15.184 23.051 1.00 0.00 H new ATOM 0 HB2 LYS A 27 3.889 17.416 25.002 1.00 0.00 H new ATOM 0 HB3 LYS A 27 5.089 16.205 25.409 1.00 0.00 H new ATOM 0 HG2 LYS A 27 5.287 17.992 22.933 1.00 0.00 H new ATOM 0 HG3 LYS A 27 6.043 18.388 24.464 1.00 0.00 H new ATOM 0 HD2 LYS A 27 7.379 16.306 24.403 1.00 0.00 H new ATOM 0 HD3 LYS A 27 6.539 15.765 22.964 1.00 0.00 H new ATOM 0 HE2 LYS A 27 7.372 17.991 21.847 1.00 0.00 H new ATOM 0 HE3 LYS A 27 8.459 18.133 23.214 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 9.476 16.825 21.418 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 9.244 15.853 22.791 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 8.191 15.716 21.466 1.00 0.00 H new ATOM 442 N PHE A 28 1.861 15.099 24.594 1.00 0.00 N ATOM 443 CA PHE A 28 0.960 14.160 25.326 1.00 0.00 C ATOM 444 C PHE A 28 0.864 12.829 24.573 1.00 0.00 C ATOM 445 O PHE A 28 0.406 11.836 25.103 1.00 0.00 O ATOM 446 CB PHE A 28 -0.396 14.863 25.363 1.00 0.00 C ATOM 447 CG PHE A 28 -0.214 16.287 25.838 1.00 0.00 C ATOM 448 CD1 PHE A 28 0.387 16.542 27.077 1.00 0.00 C ATOM 449 CD2 PHE A 28 -0.647 17.351 25.040 1.00 0.00 C ATOM 450 CE1 PHE A 28 0.557 17.862 27.514 1.00 0.00 C ATOM 451 CE2 PHE A 28 -0.478 18.670 25.475 1.00 0.00 C ATOM 452 CZ PHE A 28 0.123 18.926 26.712 1.00 0.00 C ATOM 0 H PHE A 28 1.431 15.978 24.306 1.00 0.00 H new ATOM 0 HA PHE A 28 1.323 13.929 26.328 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -0.849 14.854 24.372 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -1.075 14.331 26.029 1.00 0.00 H new ATOM 0 HD1 PHE A 28 0.719 15.721 27.695 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -1.113 17.154 24.086 1.00 0.00 H new ATOM 0 HE1 PHE A 28 1.022 18.060 28.468 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -0.811 19.490 24.856 1.00 0.00 H new ATOM 0 HZ PHE A 28 0.253 19.944 27.049 1.00 0.00 H new ATOM 462 N PHE A 29 1.296 12.802 23.341 1.00 0.00 N ATOM 463 CA PHE A 29 1.238 11.537 22.552 1.00 0.00 C ATOM 464 C PHE A 29 1.889 10.394 23.334 1.00 0.00 C ATOM 465 O PHE A 29 1.657 9.232 23.065 1.00 0.00 O ATOM 466 CB PHE A 29 2.032 11.836 21.279 1.00 0.00 C ATOM 467 CG PHE A 29 1.978 10.642 20.355 1.00 0.00 C ATOM 468 CD1 PHE A 29 2.701 9.483 20.664 1.00 0.00 C ATOM 469 CD2 PHE A 29 1.203 10.693 19.189 1.00 0.00 C ATOM 470 CE1 PHE A 29 2.652 8.378 19.807 1.00 0.00 C ATOM 471 CE2 PHE A 29 1.154 9.587 18.332 1.00 0.00 C ATOM 472 CZ PHE A 29 1.878 8.429 18.641 1.00 0.00 C ATOM 0 H PHE A 29 1.687 13.603 22.846 1.00 0.00 H new ATOM 0 HA PHE A 29 0.215 11.229 22.336 1.00 0.00 H new ATOM 0 HB2 PHE A 29 1.621 12.714 20.780 1.00 0.00 H new ATOM 0 HB3 PHE A 29 3.067 12.068 21.530 1.00 0.00 H new ATOM 0 HD1 PHE A 29 3.297 9.442 21.564 1.00 0.00 H new ATOM 0 HD2 PHE A 29 0.643 11.586 18.951 1.00 0.00 H new ATOM 0 HE1 PHE A 29 3.211 7.485 20.045 1.00 0.00 H new ATOM 0 HE2 PHE A 29 0.558 9.627 17.432 1.00 0.00 H new ATOM 0 HZ PHE A 29 1.840 7.575 17.980 1.00 0.00 H new ATOM 482 N GLN A 30 2.709 10.717 24.297 1.00 0.00 N ATOM 483 CA GLN A 30 3.383 9.653 25.095 1.00 0.00 C ATOM 484 C GLN A 30 2.385 8.971 26.036 1.00 0.00 C ATOM 485 O GLN A 30 2.728 8.061 26.764 1.00 0.00 O ATOM 486 CB GLN A 30 4.456 10.390 25.896 1.00 0.00 C ATOM 487 CG GLN A 30 5.617 10.760 24.971 1.00 0.00 C ATOM 488 CD GLN A 30 6.889 10.950 25.797 1.00 0.00 C ATOM 489 OE1 GLN A 30 7.290 10.066 26.529 1.00 0.00 O ATOM 490 NE2 GLN A 30 7.545 12.074 25.712 1.00 0.00 N ATOM 0 H GLN A 30 2.942 11.673 24.566 1.00 0.00 H new ATOM 0 HA GLN A 30 3.802 8.869 24.465 1.00 0.00 H new ATOM 0 HB2 GLN A 30 4.035 11.289 26.347 1.00 0.00 H new ATOM 0 HB3 GLN A 30 4.813 9.761 26.712 1.00 0.00 H new ATOM 0 HG2 GLN A 30 5.767 9.977 24.228 1.00 0.00 H new ATOM 0 HG3 GLN A 30 5.384 11.675 24.427 1.00 0.00 H new ATOM 0 HE21 GLN A 30 7.209 12.816 25.098 1.00 0.00 H new ATOM 0 HE22 GLN A 30 8.394 12.211 26.260 1.00 0.00 H new ATOM 499 N SER A 31 1.153 9.402 26.028 1.00 0.00 N ATOM 500 CA SER A 31 0.140 8.774 26.925 1.00 0.00 C ATOM 501 C SER A 31 -1.151 8.490 26.152 1.00 0.00 C ATOM 502 O SER A 31 -1.496 9.191 25.221 1.00 0.00 O ATOM 503 CB SER A 31 -0.109 9.805 28.025 1.00 0.00 C ATOM 504 OG SER A 31 1.037 9.896 28.858 1.00 0.00 O ATOM 0 H SER A 31 0.804 10.160 25.441 1.00 0.00 H new ATOM 0 HA SER A 31 0.482 7.821 27.329 1.00 0.00 H new ATOM 0 HB2 SER A 31 -0.329 10.777 27.584 1.00 0.00 H new ATOM 0 HB3 SER A 31 -0.979 9.519 28.616 1.00 0.00 H new ATOM 0 HG SER A 31 0.878 10.558 29.562 1.00 0.00 H new ATOM 510 N LEU A 32 -1.869 7.467 26.531 1.00 0.00 N ATOM 511 CA LEU A 32 -3.137 7.142 25.817 1.00 0.00 C ATOM 512 C LEU A 32 -4.036 8.374 25.756 1.00 0.00 C ATOM 513 O LEU A 32 -4.559 8.725 24.718 1.00 0.00 O ATOM 514 CB LEU A 32 -3.797 6.045 26.649 1.00 0.00 C ATOM 515 CG LEU A 32 -4.705 5.203 25.751 1.00 0.00 C ATOM 516 CD1 LEU A 32 -4.939 3.837 26.399 1.00 0.00 C ATOM 517 CD2 LEU A 32 -6.045 5.918 25.570 1.00 0.00 C ATOM 0 H LEU A 32 -1.633 6.843 27.303 1.00 0.00 H new ATOM 0 HA LEU A 32 -2.959 6.822 24.790 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -3.036 5.414 27.109 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -4.377 6.487 27.459 1.00 0.00 H new ATOM 0 HG LEU A 32 -4.231 5.067 24.779 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -5.586 3.237 25.759 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -3.984 3.328 26.529 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -5.414 3.972 27.371 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -6.693 5.319 24.930 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -6.519 6.054 26.542 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -5.879 6.891 25.109 1.00 0.00 H new ATOM 529 N ASP A 33 -4.213 9.039 26.862 1.00 0.00 N ATOM 530 CA ASP A 33 -5.072 10.254 26.864 1.00 0.00 C ATOM 531 C ASP A 33 -4.525 11.249 25.846 1.00 0.00 C ATOM 532 O ASP A 33 -5.260 11.842 25.082 1.00 0.00 O ATOM 533 CB ASP A 33 -4.977 10.816 28.283 1.00 0.00 C ATOM 534 CG ASP A 33 -5.897 10.020 29.210 1.00 0.00 C ATOM 535 OD1 ASP A 33 -6.706 9.262 28.702 1.00 0.00 O ATOM 536 OD2 ASP A 33 -5.778 10.184 30.413 1.00 0.00 O ATOM 0 H ASP A 33 -3.801 8.795 27.763 1.00 0.00 H new ATOM 0 HA ASP A 33 -6.107 10.043 26.595 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -3.948 10.761 28.639 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -5.260 11.869 28.288 1.00 0.00 H new ATOM 541 N GLY A 34 -3.234 11.419 25.819 1.00 0.00 N ATOM 542 CA GLY A 34 -2.637 12.356 24.834 1.00 0.00 C ATOM 543 C GLY A 34 -2.801 11.754 23.441 1.00 0.00 C ATOM 544 O GLY A 34 -3.127 12.434 22.490 1.00 0.00 O ATOM 0 H GLY A 34 -2.569 10.951 26.435 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -3.128 13.328 24.888 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -1.582 12.519 25.056 1.00 0.00 H new ATOM 548 N ILE A 35 -2.594 10.474 23.320 1.00 0.00 N ATOM 549 CA ILE A 35 -2.755 9.821 21.994 1.00 0.00 C ATOM 550 C ILE A 35 -4.173 10.071 21.480 1.00 0.00 C ATOM 551 O ILE A 35 -4.389 10.283 20.304 1.00 0.00 O ATOM 552 CB ILE A 35 -2.503 8.328 22.250 1.00 0.00 C ATOM 553 CG1 ILE A 35 -1.009 8.040 22.098 1.00 0.00 C ATOM 554 CG2 ILE A 35 -3.282 7.476 21.241 1.00 0.00 C ATOM 555 CD1 ILE A 35 -0.566 8.412 20.681 1.00 0.00 C ATOM 0 H ILE A 35 -2.321 9.853 24.081 1.00 0.00 H new ATOM 0 HA ILE A 35 -2.070 10.207 21.239 1.00 0.00 H new ATOM 0 HB ILE A 35 -2.835 8.079 23.258 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -0.440 8.611 22.831 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -0.808 6.986 22.290 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -3.094 6.420 21.435 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -4.348 7.679 21.340 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -2.958 7.723 20.230 1.00 0.00 H new ATOM 0 HD11 ILE A 35 0.499 8.208 20.567 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -1.128 7.821 19.957 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -0.753 9.472 20.508 1.00 0.00 H new ATOM 567 N MET A 36 -5.139 10.053 22.354 1.00 0.00 N ATOM 568 CA MET A 36 -6.540 10.295 21.910 1.00 0.00 C ATOM 569 C MET A 36 -6.755 11.781 21.619 1.00 0.00 C ATOM 570 O MET A 36 -7.047 12.168 20.505 1.00 0.00 O ATOM 571 CB MET A 36 -7.418 9.862 23.077 1.00 0.00 C ATOM 572 CG MET A 36 -7.936 8.444 22.831 1.00 0.00 C ATOM 573 SD MET A 36 -8.858 7.877 24.281 1.00 0.00 S ATOM 574 CE MET A 36 -10.509 8.328 23.692 1.00 0.00 C ATOM 0 H MET A 36 -5.021 9.882 23.353 1.00 0.00 H new ATOM 0 HA MET A 36 -6.774 9.747 20.997 1.00 0.00 H new ATOM 0 HB2 MET A 36 -6.849 9.896 24.006 1.00 0.00 H new ATOM 0 HB3 MET A 36 -8.255 10.551 23.191 1.00 0.00 H new ATOM 0 HG2 MET A 36 -8.578 8.428 21.950 1.00 0.00 H new ATOM 0 HG3 MET A 36 -7.102 7.771 22.631 1.00 0.00 H new ATOM 0 HE1 MET A 36 -11.250 8.062 24.446 1.00 0.00 H new ATOM 0 HE2 MET A 36 -10.549 9.402 23.508 1.00 0.00 H new ATOM 0 HE3 MET A 36 -10.724 7.793 22.767 1.00 0.00 H new ATOM 584 N PHE A 37 -6.616 12.620 22.611 1.00 0.00 N ATOM 585 CA PHE A 37 -6.821 14.075 22.374 1.00 0.00 C ATOM 586 C PHE A 37 -6.061 14.493 21.107 1.00 0.00 C ATOM 587 O PHE A 37 -6.615 15.113 20.220 1.00 0.00 O ATOM 588 CB PHE A 37 -6.296 14.771 23.651 1.00 0.00 C ATOM 589 CG PHE A 37 -5.188 15.747 23.328 1.00 0.00 C ATOM 590 CD1 PHE A 37 -3.871 15.296 23.219 1.00 0.00 C ATOM 591 CD2 PHE A 37 -5.482 17.100 23.131 1.00 0.00 C ATOM 592 CE1 PHE A 37 -2.848 16.193 22.907 1.00 0.00 C ATOM 593 CE2 PHE A 37 -4.458 18.000 22.822 1.00 0.00 C ATOM 594 CZ PHE A 37 -3.139 17.544 22.709 1.00 0.00 C ATOM 0 H PHE A 37 -6.371 12.362 23.567 1.00 0.00 H new ATOM 0 HA PHE A 37 -7.862 14.348 22.203 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -7.114 15.296 24.144 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -5.930 14.021 24.352 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -3.644 14.252 23.376 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -6.500 17.450 23.218 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -1.831 15.842 22.819 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -4.684 19.045 22.671 1.00 0.00 H new ATOM 0 HZ PHE A 37 -2.347 18.237 22.469 1.00 0.00 H new ATOM 604 N ILE A 38 -4.806 14.145 21.004 1.00 0.00 N ATOM 605 CA ILE A 38 -4.039 14.515 19.782 1.00 0.00 C ATOM 606 C ILE A 38 -4.819 14.073 18.547 1.00 0.00 C ATOM 607 O ILE A 38 -4.879 14.769 17.553 1.00 0.00 O ATOM 608 CB ILE A 38 -2.713 13.760 19.883 1.00 0.00 C ATOM 609 CG1 ILE A 38 -1.820 14.429 20.930 1.00 0.00 C ATOM 610 CG2 ILE A 38 -2.013 13.787 18.523 1.00 0.00 C ATOM 611 CD1 ILE A 38 -0.387 13.910 20.794 1.00 0.00 C ATOM 0 H ILE A 38 -4.283 13.624 21.708 1.00 0.00 H new ATOM 0 HA ILE A 38 -3.873 15.589 19.702 1.00 0.00 H new ATOM 0 HB ILE A 38 -2.902 12.728 20.178 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -1.839 15.511 20.800 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -2.199 14.222 21.931 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -1.067 13.250 18.590 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -2.649 13.310 17.777 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -1.824 14.820 18.232 1.00 0.00 H new ATOM 0 HD11 ILE A 38 0.246 14.389 21.541 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -0.375 12.831 20.946 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -0.010 14.140 19.798 1.00 0.00 H new ATOM 623 N ASN A 39 -5.434 12.923 18.609 1.00 0.00 N ATOM 624 CA ASN A 39 -6.227 12.445 17.442 1.00 0.00 C ATOM 625 C ASN A 39 -7.438 13.357 17.247 1.00 0.00 C ATOM 626 O ASN A 39 -7.863 13.619 16.139 1.00 0.00 O ATOM 627 CB ASN A 39 -6.673 11.028 17.807 1.00 0.00 C ATOM 628 CG ASN A 39 -5.451 10.119 17.971 1.00 0.00 C ATOM 629 OD1 ASN A 39 -4.287 10.506 17.522 1.00 0.00 O flip ATOM 630 ND2 ASN A 39 -5.557 9.038 18.517 1.00 0.00 N flip ATOM 0 H ASN A 39 -5.422 12.297 19.414 1.00 0.00 H new ATOM 0 HA ASN A 39 -5.655 12.454 16.514 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -7.249 11.046 18.732 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -7.329 10.633 17.031 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -6.464 8.731 18.869 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -4.739 8.438 18.623 1.00 0.00 H new ATOM 637 N LYS A 40 -7.992 13.846 18.321 1.00 0.00 N ATOM 638 CA LYS A 40 -9.172 14.748 18.209 1.00 0.00 C ATOM 639 C LYS A 40 -8.752 16.096 17.616 1.00 0.00 C ATOM 640 O LYS A 40 -9.472 16.692 16.842 1.00 0.00 O ATOM 641 CB LYS A 40 -9.669 14.930 19.643 1.00 0.00 C ATOM 642 CG LYS A 40 -10.807 13.947 19.917 1.00 0.00 C ATOM 643 CD LYS A 40 -10.945 13.738 21.426 1.00 0.00 C ATOM 644 CE LYS A 40 -11.145 12.250 21.719 1.00 0.00 C ATOM 645 NZ LYS A 40 -11.776 12.208 23.068 1.00 0.00 N ATOM 0 H LYS A 40 -7.678 13.660 19.273 1.00 0.00 H new ATOM 0 HA LYS A 40 -9.944 14.338 17.557 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -8.853 14.763 20.346 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -10.014 15.953 19.792 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -11.741 14.330 19.505 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -10.607 12.996 19.424 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -10.055 14.104 21.937 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -11.790 14.311 21.808 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -11.783 11.782 20.969 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -10.196 11.714 21.710 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -11.946 11.219 23.341 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -11.143 12.655 23.761 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -12.681 12.721 23.044 1.00 0.00 H new ATOM 659 N CYS A 41 -7.594 16.582 17.976 1.00 0.00 N ATOM 660 CA CYS A 41 -7.130 17.893 17.434 1.00 0.00 C ATOM 661 C CYS A 41 -7.457 17.998 15.943 1.00 0.00 C ATOM 662 O CYS A 41 -8.275 18.796 15.530 1.00 0.00 O ATOM 663 CB CYS A 41 -5.617 17.900 17.652 1.00 0.00 C ATOM 664 SG CYS A 41 -5.035 19.608 17.793 1.00 0.00 S ATOM 0 H CYS A 41 -6.949 16.128 18.622 1.00 0.00 H new ATOM 0 HA CYS A 41 -7.617 18.736 17.925 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -5.366 17.344 18.555 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -5.117 17.402 16.822 1.00 0.00 H new ATOM 669 N ALA A 42 -6.821 17.200 15.131 1.00 0.00 N ATOM 670 CA ALA A 42 -7.094 17.254 13.667 1.00 0.00 C ATOM 671 C ALA A 42 -8.594 17.103 13.400 1.00 0.00 C ATOM 672 O ALA A 42 -9.129 17.673 12.470 1.00 0.00 O ATOM 673 CB ALA A 42 -6.324 16.073 13.078 1.00 0.00 C ATOM 0 H ALA A 42 -6.124 16.513 15.418 1.00 0.00 H new ATOM 0 HA ALA A 42 -6.788 18.203 13.226 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -6.474 16.043 11.999 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -5.262 16.187 13.294 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -6.686 15.145 13.521 1.00 0.00 H new ATOM 679 N THR A 43 -9.277 16.339 14.209 1.00 0.00 N ATOM 680 CA THR A 43 -10.742 16.150 14.001 1.00 0.00 C ATOM 681 C THR A 43 -11.515 17.349 14.560 1.00 0.00 C ATOM 682 O THR A 43 -12.622 17.632 14.149 1.00 0.00 O ATOM 683 CB THR A 43 -11.090 14.879 14.774 1.00 0.00 C ATOM 684 OG1 THR A 43 -10.497 13.758 14.131 1.00 0.00 O ATOM 685 CG2 THR A 43 -12.609 14.702 14.813 1.00 0.00 C ATOM 0 H THR A 43 -8.884 15.837 15.005 1.00 0.00 H new ATOM 0 HA THR A 43 -11.003 16.069 12.946 1.00 0.00 H new ATOM 0 HB THR A 43 -10.710 14.958 15.793 1.00 0.00 H new ATOM 0 HG1 THR A 43 -9.642 13.548 14.562 1.00 0.00 H new ATOM 0 HG21 THR A 43 -12.856 13.795 15.365 1.00 0.00 H new ATOM 0 HG22 THR A 43 -13.063 15.561 15.306 1.00 0.00 H new ATOM 0 HG23 THR A 43 -12.992 14.623 13.796 1.00 0.00 H new ATOM 693 N CYS A 44 -10.939 18.053 15.493 1.00 0.00 N ATOM 694 CA CYS A 44 -11.636 19.233 16.079 1.00 0.00 C ATOM 695 C CYS A 44 -11.367 20.475 15.227 1.00 0.00 C ATOM 696 O CYS A 44 -12.275 21.181 14.836 1.00 0.00 O ATOM 697 CB CYS A 44 -11.033 19.398 17.473 1.00 0.00 C ATOM 698 SG CYS A 44 -11.406 17.934 18.470 1.00 0.00 S ATOM 0 H CYS A 44 -10.013 17.862 15.877 1.00 0.00 H new ATOM 0 HA CYS A 44 -12.717 19.100 16.118 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -9.954 19.536 17.400 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -11.437 20.290 17.952 1.00 0.00 H new ATOM 0 HG CYS A 44 -10.951 16.874 17.871 1.00 0.00 H new ATOM 703 N LYS A 45 -10.125 20.745 14.935 1.00 0.00 N ATOM 704 CA LYS A 45 -9.798 21.939 14.106 1.00 0.00 C ATOM 705 C LYS A 45 -10.649 21.946 12.835 1.00 0.00 C ATOM 706 O LYS A 45 -10.927 22.983 12.266 1.00 0.00 O ATOM 707 CB LYS A 45 -8.316 21.788 13.761 1.00 0.00 C ATOM 708 CG LYS A 45 -8.092 20.454 13.045 1.00 0.00 C ATOM 709 CD LYS A 45 -7.145 20.663 11.866 1.00 0.00 C ATOM 710 CE LYS A 45 -5.751 21.022 12.388 1.00 0.00 C ATOM 711 NZ LYS A 45 -4.831 20.736 11.250 1.00 0.00 N ATOM 0 H LYS A 45 -9.323 20.191 15.234 1.00 0.00 H new ATOM 0 HA LYS A 45 -10.000 22.874 14.628 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -7.994 22.613 13.125 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -7.714 21.831 14.669 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -7.673 19.723 13.737 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -9.043 20.053 12.695 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -7.096 19.758 11.260 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -7.520 21.458 11.222 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -5.698 22.069 12.686 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -5.492 20.428 13.265 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -3.854 20.957 11.529 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -4.899 19.730 10.993 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -5.098 21.321 10.432 1.00 0.00 H new ATOM 725 N MET A 46 -11.067 20.794 12.385 1.00 0.00 N ATOM 726 CA MET A 46 -11.901 20.733 11.155 1.00 0.00 C ATOM 727 C MET A 46 -13.348 21.100 11.487 1.00 0.00 C ATOM 728 O MET A 46 -14.097 21.548 10.642 1.00 0.00 O ATOM 729 CB MET A 46 -11.805 19.283 10.677 1.00 0.00 C ATOM 730 CG MET A 46 -12.506 18.361 11.677 1.00 0.00 C ATOM 731 SD MET A 46 -13.929 17.577 10.880 1.00 0.00 S ATOM 732 CE MET A 46 -12.998 16.513 9.749 1.00 0.00 C ATOM 0 H MET A 46 -10.866 19.893 12.818 1.00 0.00 H new ATOM 0 HA MET A 46 -11.563 21.431 10.389 1.00 0.00 H new ATOM 0 HB2 MET A 46 -12.264 19.184 9.693 1.00 0.00 H new ATOM 0 HB3 MET A 46 -10.759 18.993 10.572 1.00 0.00 H new ATOM 0 HG2 MET A 46 -11.812 17.601 12.035 1.00 0.00 H new ATOM 0 HG3 MET A 46 -12.831 18.931 12.547 1.00 0.00 H new ATOM 0 HE1 MET A 46 -13.598 15.639 9.496 1.00 0.00 H new ATOM 0 HE2 MET A 46 -12.762 17.067 8.840 1.00 0.00 H new ATOM 0 HE3 MET A 46 -12.074 16.192 10.229 1.00 0.00 H new ATOM 742 N ILE A 47 -13.742 20.919 12.718 1.00 0.00 N ATOM 743 CA ILE A 47 -15.137 21.264 13.113 1.00 0.00 C ATOM 744 C ILE A 47 -15.363 22.765 12.932 1.00 0.00 C ATOM 745 O ILE A 47 -16.421 23.201 12.522 1.00 0.00 O ATOM 746 CB ILE A 47 -15.244 20.880 14.590 1.00 0.00 C ATOM 747 CG1 ILE A 47 -14.814 19.424 14.777 1.00 0.00 C ATOM 748 CG2 ILE A 47 -16.693 21.048 15.056 1.00 0.00 C ATOM 749 CD1 ILE A 47 -15.533 18.541 13.755 1.00 0.00 C ATOM 0 H ILE A 47 -13.158 20.547 13.467 1.00 0.00 H new ATOM 0 HA ILE A 47 -15.882 20.746 12.509 1.00 0.00 H new ATOM 0 HB ILE A 47 -14.593 21.526 15.179 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -13.735 19.334 14.654 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -15.049 19.092 15.788 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -16.771 20.775 16.108 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -16.999 22.086 14.927 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -17.343 20.403 14.465 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -15.225 17.504 13.890 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -16.610 18.621 13.899 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -15.276 18.868 12.747 1.00 0.00 H new ATOM 761 N LEU A 48 -14.369 23.556 13.227 1.00 0.00 N ATOM 762 CA LEU A 48 -14.515 25.029 13.065 1.00 0.00 C ATOM 763 C LEU A 48 -14.621 25.375 11.580 1.00 0.00 C ATOM 764 O LEU A 48 -15.395 26.223 11.181 1.00 0.00 O ATOM 765 CB LEU A 48 -13.240 25.621 13.665 1.00 0.00 C ATOM 766 CG LEU A 48 -13.323 25.581 15.192 1.00 0.00 C ATOM 767 CD1 LEU A 48 -14.629 26.232 15.650 1.00 0.00 C ATOM 768 CD2 LEU A 48 -13.282 24.127 15.671 1.00 0.00 C ATOM 0 H LEU A 48 -13.461 23.245 13.574 1.00 0.00 H new ATOM 0 HA LEU A 48 -15.409 25.418 13.552 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -12.371 25.059 13.323 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -13.109 26.648 13.325 1.00 0.00 H new ATOM 0 HG LEU A 48 -12.478 26.125 15.614 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -14.688 26.203 16.738 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -14.657 27.268 15.312 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -15.474 25.689 15.227 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -13.341 24.101 16.759 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -14.125 23.581 15.248 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -12.350 23.663 15.347 1.00 0.00 H new