USER MOD reduce.3.24.130724 H: found=0, std=0, add=364, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 365 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 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -0.198 K(o=-0.2,f=-1.8) USER MOD Single : A 18 GLN : amide:sc= -3.58! C(o=-3.6!,f=-6.2!) USER MOD Single : A 19 THR OG1 : rot 92:sc= 1.17 USER MOD Single : A 24 LYS NZ :NH3+ -149:sc= 0 (180deg=-0.827) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 THR OG1 : rot 7:sc= 1.03 USER MOD Single : A 29 GLN : amide:sc= -3.93! C(o=-3.9!,f=-4!) USER MOD Single : A 30 LYS NZ :NH3+ -133:sc= -0.201 (180deg=-0.933) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0.0171 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 MET CE :methyl 146:sc= -0.791 (180deg=-2.98!) USER MOD Single : A 45 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 50 GLN : amide:sc= 0 X(o=0,f=-0.00079) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 THR OG1 : rot 98:sc= 0.0294 USER MOD ----------------------------------------------------------------- ATOM 179 N SER A 15 -7.064 -10.201 -0.203 1.00 0.00 N ATOM 180 CA SER A 15 -8.293 -10.040 0.564 1.00 0.00 C ATOM 181 C SER A 15 -8.111 -9.008 1.673 1.00 0.00 C ATOM 182 O SER A 15 -6.998 -8.555 1.937 1.00 0.00 O ATOM 183 CB SER A 15 -8.723 -11.380 1.165 1.00 0.00 C ATOM 184 OG SER A 15 -9.272 -12.231 0.174 1.00 0.00 O ATOM 0 HA SER A 15 -9.071 -9.687 -0.113 1.00 0.00 H new ATOM 0 HB2 SER A 15 -7.865 -11.865 1.631 1.00 0.00 H new ATOM 0 HB3 SER A 15 -9.459 -11.210 1.951 1.00 0.00 H new ATOM 0 HG SER A 15 -9.537 -13.081 0.583 1.00 0.00 H new ATOM 190 N ASN A 16 -9.214 -8.641 2.318 1.00 0.00 N ATOM 191 CA ASN A 16 -9.177 -7.662 3.398 1.00 0.00 C ATOM 192 C ASN A 16 -8.207 -8.095 4.493 1.00 0.00 C ATOM 193 O ASN A 16 -7.210 -7.422 4.756 1.00 0.00 O ATOM 194 CB ASN A 16 -10.576 -7.469 3.988 1.00 0.00 C ATOM 195 CG ASN A 16 -10.585 -6.494 5.149 1.00 0.00 C ATOM 196 OD1 ASN A 16 -9.653 -5.708 5.321 1.00 0.00 O ATOM 197 ND2 ASN A 16 -11.641 -6.541 5.953 1.00 0.00 N ATOM 0 H ASN A 16 -10.144 -9.007 2.112 1.00 0.00 H new ATOM 0 HA ASN A 16 -8.830 -6.715 2.984 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -11.249 -7.109 3.210 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -10.962 -8.432 4.323 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -11.703 -5.909 6.751 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -12.390 -7.209 5.772 1.00 0.00 H new ATOM 204 N ASP A 17 -8.505 -9.223 5.128 1.00 0.00 N ATOM 205 CA ASP A 17 -7.659 -9.748 6.193 1.00 0.00 C ATOM 206 C ASP A 17 -6.225 -9.932 5.707 1.00 0.00 C ATOM 207 O ASP A 17 -5.282 -9.448 6.332 1.00 0.00 O ATOM 208 CB ASP A 17 -8.212 -11.080 6.703 1.00 0.00 C ATOM 209 CG ASP A 17 -7.585 -11.502 8.018 1.00 0.00 C ATOM 210 OD1 ASP A 17 -7.407 -10.632 8.896 1.00 0.00 O ATOM 211 OD2 ASP A 17 -7.271 -12.701 8.168 1.00 0.00 O ATOM 0 H ASP A 17 -9.327 -9.792 4.923 1.00 0.00 H new ATOM 0 HA ASP A 17 -7.657 -9.027 7.010 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -9.292 -10.998 6.828 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -8.036 -11.853 5.955 1.00 0.00 H new ATOM 216 N GLN A 18 -6.070 -10.636 4.590 1.00 0.00 N ATOM 217 CA GLN A 18 -4.750 -10.885 4.022 1.00 0.00 C ATOM 218 C GLN A 18 -3.932 -9.599 3.961 1.00 0.00 C ATOM 219 O GLN A 18 -2.781 -9.561 4.398 1.00 0.00 O ATOM 220 CB GLN A 18 -4.880 -11.487 2.622 1.00 0.00 C ATOM 221 CG GLN A 18 -5.177 -12.978 2.626 1.00 0.00 C ATOM 222 CD GLN A 18 -5.694 -13.474 1.290 1.00 0.00 C ATOM 223 OE1 GLN A 18 -5.954 -12.685 0.381 1.00 0.00 O ATOM 224 NE2 GLN A 18 -5.844 -14.787 1.163 1.00 0.00 N ATOM 0 H GLN A 18 -6.841 -11.044 4.061 1.00 0.00 H new ATOM 0 HA GLN A 18 -4.232 -11.593 4.668 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -5.674 -10.968 2.085 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -3.955 -11.311 2.072 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -4.270 -13.524 2.886 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -5.913 -13.196 3.400 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -5.616 -15.404 1.943 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -6.187 -15.179 0.286 1.00 0.00 H new ATOM 233 N THR A 19 -4.533 -8.546 3.416 1.00 0.00 N ATOM 234 CA THR A 19 -3.860 -7.259 3.296 1.00 0.00 C ATOM 235 C THR A 19 -3.442 -6.728 4.663 1.00 0.00 C ATOM 236 O THR A 19 -2.305 -6.294 4.849 1.00 0.00 O ATOM 237 CB THR A 19 -4.760 -6.216 2.607 1.00 0.00 C ATOM 238 OG1 THR A 19 -5.317 -6.766 1.408 1.00 0.00 O ATOM 239 CG2 THR A 19 -3.974 -4.957 2.275 1.00 0.00 C ATOM 0 H THR A 19 -5.485 -8.559 3.051 1.00 0.00 H new ATOM 0 HA THR A 19 -2.972 -7.423 2.685 1.00 0.00 H new ATOM 0 HB THR A 19 -5.564 -5.952 3.294 1.00 0.00 H new ATOM 0 HG1 THR A 19 -6.188 -7.168 1.607 1.00 0.00 H new ATOM 0 HG21 THR A 19 -4.631 -4.235 1.789 1.00 0.00 H new ATOM 0 HG22 THR A 19 -3.575 -4.524 3.193 1.00 0.00 H new ATOM 0 HG23 THR A 19 -3.152 -5.208 1.605 1.00 0.00 H new ATOM 247 N ILE A 20 -4.368 -6.765 5.615 1.00 0.00 N ATOM 248 CA ILE A 20 -4.094 -6.289 6.965 1.00 0.00 C ATOM 249 C ILE A 20 -2.799 -6.886 7.507 1.00 0.00 C ATOM 250 O ILE A 20 -1.840 -6.167 7.780 1.00 0.00 O ATOM 251 CB ILE A 20 -5.246 -6.632 7.928 1.00 0.00 C ATOM 252 CG1 ILE A 20 -6.525 -5.906 7.506 1.00 0.00 C ATOM 253 CG2 ILE A 20 -4.870 -6.267 9.356 1.00 0.00 C ATOM 254 CD1 ILE A 20 -7.791 -6.605 7.950 1.00 0.00 C ATOM 0 H ILE A 20 -5.314 -7.120 5.476 1.00 0.00 H new ATOM 0 HA ILE A 20 -3.994 -5.205 6.902 1.00 0.00 H new ATOM 0 HB ILE A 20 -5.428 -7.706 7.885 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -6.513 -4.897 7.918 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -6.536 -5.807 6.421 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -5.695 -6.516 10.024 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -3.982 -6.825 9.652 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -4.664 -5.198 9.416 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -8.658 -6.035 7.616 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -7.826 -7.605 7.517 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -7.803 -6.680 9.037 1.00 0.00 H new ATOM 266 N GLU A 21 -2.781 -8.207 7.657 1.00 0.00 N ATOM 267 CA GLU A 21 -1.603 -8.901 8.165 1.00 0.00 C ATOM 268 C GLU A 21 -0.379 -8.596 7.305 1.00 0.00 C ATOM 269 O GLU A 21 0.633 -8.099 7.801 1.00 0.00 O ATOM 270 CB GLU A 21 -1.850 -10.410 8.202 1.00 0.00 C ATOM 271 CG GLU A 21 -2.723 -10.856 9.363 1.00 0.00 C ATOM 272 CD GLU A 21 -2.401 -12.262 9.830 1.00 0.00 C ATOM 273 OE1 GLU A 21 -1.204 -12.614 9.872 1.00 0.00 O ATOM 274 OE2 GLU A 21 -3.347 -13.011 10.152 1.00 0.00 O ATOM 0 H GLU A 21 -3.567 -8.817 7.434 1.00 0.00 H new ATOM 0 HA GLU A 21 -1.412 -8.546 9.178 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -2.320 -10.716 7.267 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -0.891 -10.925 8.261 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -2.596 -10.163 10.195 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -3.770 -10.807 9.065 1.00 0.00 H new ATOM 281 N LEU A 22 -0.480 -8.896 6.015 1.00 0.00 N ATOM 282 CA LEU A 22 0.618 -8.655 5.086 1.00 0.00 C ATOM 283 C LEU A 22 1.366 -7.376 5.447 1.00 0.00 C ATOM 284 O LEU A 22 2.581 -7.286 5.271 1.00 0.00 O ATOM 285 CB LEU A 22 0.089 -8.563 3.653 1.00 0.00 C ATOM 286 CG LEU A 22 -0.248 -9.892 2.976 1.00 0.00 C ATOM 287 CD1 LEU A 22 -1.005 -9.652 1.679 1.00 0.00 C ATOM 288 CD2 LEU A 22 1.018 -10.694 2.716 1.00 0.00 C ATOM 0 H LEU A 22 -1.311 -9.306 5.589 1.00 0.00 H new ATOM 0 HA LEU A 22 1.312 -9.492 5.158 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -0.807 -7.942 3.657 1.00 0.00 H new ATOM 0 HB3 LEU A 22 0.832 -8.046 3.045 1.00 0.00 H new ATOM 0 HG LEU A 22 -0.887 -10.468 3.645 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -1.237 -10.609 1.211 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -1.931 -9.118 1.892 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -0.390 -9.057 1.004 1.00 0.00 H new ATOM 0 HD21 LEU A 22 0.759 -11.637 2.234 1.00 0.00 H new ATOM 0 HD22 LEU A 22 1.682 -10.125 2.066 1.00 0.00 H new ATOM 0 HD23 LEU A 22 1.521 -10.896 3.662 1.00 0.00 H new ATOM 300 N GLU A 23 0.633 -6.390 5.954 1.00 0.00 N ATOM 301 CA GLU A 23 1.228 -5.117 6.341 1.00 0.00 C ATOM 302 C GLU A 23 1.896 -5.222 7.709 1.00 0.00 C ATOM 303 O GLU A 23 3.112 -5.075 7.832 1.00 0.00 O ATOM 304 CB GLU A 23 0.164 -4.017 6.364 1.00 0.00 C ATOM 305 CG GLU A 23 -0.013 -3.314 5.028 1.00 0.00 C ATOM 306 CD GLU A 23 0.905 -2.118 4.872 1.00 0.00 C ATOM 307 OE1 GLU A 23 2.043 -2.302 4.392 1.00 0.00 O ATOM 308 OE2 GLU A 23 0.485 -0.998 5.230 1.00 0.00 O ATOM 0 H GLU A 23 -0.374 -6.449 6.106 1.00 0.00 H new ATOM 0 HA GLU A 23 1.988 -4.862 5.603 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -0.789 -4.451 6.666 1.00 0.00 H new ATOM 0 HB3 GLU A 23 0.432 -3.280 7.121 1.00 0.00 H new ATOM 0 HG2 GLU A 23 0.178 -4.022 4.221 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -1.048 -2.988 4.928 1.00 0.00 H new ATOM 315 N LYS A 24 1.091 -5.477 8.736 1.00 0.00 N ATOM 316 CA LYS A 24 1.602 -5.603 10.096 1.00 0.00 C ATOM 317 C LYS A 24 2.895 -6.411 10.119 1.00 0.00 C ATOM 318 O LYS A 24 3.706 -6.278 11.035 1.00 0.00 O ATOM 319 CB LYS A 24 0.557 -6.267 10.995 1.00 0.00 C ATOM 320 CG LYS A 24 -0.768 -5.526 11.037 1.00 0.00 C ATOM 321 CD LYS A 24 -1.886 -6.411 11.562 1.00 0.00 C ATOM 322 CE LYS A 24 -1.941 -6.397 13.082 1.00 0.00 C ATOM 323 NZ LYS A 24 -0.963 -7.346 13.682 1.00 0.00 N ATOM 0 H LYS A 24 0.082 -5.600 8.652 1.00 0.00 H new ATOM 0 HA LYS A 24 1.814 -4.602 10.472 1.00 0.00 H new ATOM 0 HB2 LYS A 24 0.384 -7.285 10.646 1.00 0.00 H new ATOM 0 HB3 LYS A 24 0.955 -6.341 12.007 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -0.673 -4.644 11.671 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -1.021 -5.174 10.037 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -2.840 -6.071 11.159 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -1.738 -7.432 11.212 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -1.737 -5.389 13.443 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -2.947 -6.656 13.411 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -1.338 -7.709 14.582 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -0.803 -8.139 13.029 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -0.063 -6.854 13.856 1.00 0.00 H new ATOM 337 N LYS A 25 3.082 -7.248 9.104 1.00 0.00 N ATOM 338 CA LYS A 25 4.278 -8.077 9.005 1.00 0.00 C ATOM 339 C LYS A 25 5.445 -7.281 8.429 1.00 0.00 C ATOM 340 O LYS A 25 6.514 -7.201 9.034 1.00 0.00 O ATOM 341 CB LYS A 25 4.003 -9.304 8.134 1.00 0.00 C ATOM 342 CG LYS A 25 5.114 -10.339 8.173 1.00 0.00 C ATOM 343 CD LYS A 25 5.299 -10.905 9.571 1.00 0.00 C ATOM 344 CE LYS A 25 6.072 -12.215 9.545 1.00 0.00 C ATOM 345 NZ LYS A 25 5.786 -13.052 10.743 1.00 0.00 N ATOM 0 H LYS A 25 2.420 -7.370 8.338 1.00 0.00 H new ATOM 0 HA LYS A 25 4.546 -8.406 10.009 1.00 0.00 H new ATOM 0 HB2 LYS A 25 3.073 -9.769 8.460 1.00 0.00 H new ATOM 0 HB3 LYS A 25 3.854 -8.982 7.103 1.00 0.00 H new ATOM 0 HG2 LYS A 25 4.884 -11.148 7.479 1.00 0.00 H new ATOM 0 HG3 LYS A 25 6.047 -9.886 7.836 1.00 0.00 H new ATOM 0 HD2 LYS A 25 5.829 -10.181 10.190 1.00 0.00 H new ATOM 0 HD3 LYS A 25 4.324 -11.066 10.031 1.00 0.00 H new ATOM 0 HE2 LYS A 25 5.814 -12.771 8.644 1.00 0.00 H new ATOM 0 HE3 LYS A 25 7.140 -12.005 9.495 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 6.332 -13.936 10.687 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 6.056 -12.532 11.602 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 4.771 -13.274 10.777 1.00 0.00 H new ATOM 359 N PHE A 26 5.233 -6.694 7.256 1.00 0.00 N ATOM 360 CA PHE A 26 6.267 -5.904 6.598 1.00 0.00 C ATOM 361 C PHE A 26 6.845 -4.863 7.551 1.00 0.00 C ATOM 362 O PHE A 26 8.059 -4.781 7.734 1.00 0.00 O ATOM 363 CB PHE A 26 5.699 -5.215 5.355 1.00 0.00 C ATOM 364 CG PHE A 26 6.493 -4.018 4.918 1.00 0.00 C ATOM 365 CD1 PHE A 26 6.251 -2.770 5.470 1.00 0.00 C ATOM 366 CD2 PHE A 26 7.482 -4.140 3.956 1.00 0.00 C ATOM 367 CE1 PHE A 26 6.980 -1.666 5.069 1.00 0.00 C ATOM 368 CE2 PHE A 26 8.215 -3.040 3.551 1.00 0.00 C ATOM 369 CZ PHE A 26 7.964 -1.802 4.109 1.00 0.00 C ATOM 0 H PHE A 26 4.354 -6.750 6.741 1.00 0.00 H new ATOM 0 HA PHE A 26 7.068 -6.579 6.296 1.00 0.00 H new ATOM 0 HB2 PHE A 26 5.660 -5.934 4.537 1.00 0.00 H new ATOM 0 HB3 PHE A 26 4.673 -4.907 5.557 1.00 0.00 H new ATOM 0 HD1 PHE A 26 5.484 -2.659 6.222 1.00 0.00 H new ATOM 0 HD2 PHE A 26 7.683 -5.106 3.517 1.00 0.00 H new ATOM 0 HE1 PHE A 26 6.781 -0.699 5.506 1.00 0.00 H new ATOM 0 HE2 PHE A 26 8.983 -3.149 2.799 1.00 0.00 H new ATOM 0 HZ PHE A 26 8.536 -0.941 3.795 1.00 0.00 H new ATOM 379 N GLU A 27 5.966 -4.069 8.155 1.00 0.00 N ATOM 380 CA GLU A 27 6.390 -3.032 9.088 1.00 0.00 C ATOM 381 C GLU A 27 7.421 -3.575 10.073 1.00 0.00 C ATOM 382 O GLU A 27 8.469 -2.965 10.293 1.00 0.00 O ATOM 383 CB GLU A 27 5.184 -2.476 9.850 1.00 0.00 C ATOM 384 CG GLU A 27 4.003 -2.138 8.956 1.00 0.00 C ATOM 385 CD GLU A 27 4.385 -1.227 7.805 1.00 0.00 C ATOM 386 OE1 GLU A 27 5.348 -0.447 7.959 1.00 0.00 O ATOM 387 OE2 GLU A 27 3.721 -1.296 6.749 1.00 0.00 O ATOM 0 H GLU A 27 4.957 -4.124 8.015 1.00 0.00 H new ATOM 0 HA GLU A 27 6.850 -2.228 8.513 1.00 0.00 H new ATOM 0 HB2 GLU A 27 4.868 -3.206 10.595 1.00 0.00 H new ATOM 0 HB3 GLU A 27 5.488 -1.580 10.391 1.00 0.00 H new ATOM 0 HG2 GLU A 27 3.577 -3.059 8.559 1.00 0.00 H new ATOM 0 HG3 GLU A 27 3.226 -1.658 9.552 1.00 0.00 H new ATOM 394 N THR A 28 7.117 -4.725 10.666 1.00 0.00 N ATOM 395 CA THR A 28 8.015 -5.350 11.628 1.00 0.00 C ATOM 396 C THR A 28 9.241 -5.937 10.937 1.00 0.00 C ATOM 397 O THR A 28 10.294 -6.095 11.552 1.00 0.00 O ATOM 398 CB THR A 28 7.304 -6.464 12.419 1.00 0.00 C ATOM 399 OG1 THR A 28 6.692 -7.392 11.516 1.00 0.00 O ATOM 400 CG2 THR A 28 6.249 -5.881 13.347 1.00 0.00 C ATOM 0 H THR A 28 6.255 -5.243 10.496 1.00 0.00 H new ATOM 0 HA THR A 28 8.330 -4.568 12.319 1.00 0.00 H new ATOM 0 HB THR A 28 8.049 -6.982 13.023 1.00 0.00 H new ATOM 0 HG1 THR A 28 6.959 -7.179 10.597 1.00 0.00 H new ATOM 0 HG21 THR A 28 5.761 -6.687 13.895 1.00 0.00 H new ATOM 0 HG22 THR A 28 6.722 -5.198 14.052 1.00 0.00 H new ATOM 0 HG23 THR A 28 5.507 -5.340 12.760 1.00 0.00 H new ATOM 408 N GLN A 29 9.095 -6.255 9.655 1.00 0.00 N ATOM 409 CA GLN A 29 10.192 -6.824 8.880 1.00 0.00 C ATOM 410 C GLN A 29 9.985 -6.586 7.388 1.00 0.00 C ATOM 411 O GLN A 29 9.113 -7.192 6.766 1.00 0.00 O ATOM 412 CB GLN A 29 10.315 -8.324 9.157 1.00 0.00 C ATOM 413 CG GLN A 29 11.736 -8.850 9.034 1.00 0.00 C ATOM 414 CD GLN A 29 11.793 -10.363 8.955 1.00 0.00 C ATOM 415 OE1 GLN A 29 11.040 -11.061 9.635 1.00 0.00 O ATOM 416 NE2 GLN A 29 12.689 -10.879 8.121 1.00 0.00 N ATOM 0 H GLN A 29 8.229 -6.129 9.131 1.00 0.00 H new ATOM 0 HA GLN A 29 11.114 -6.328 9.184 1.00 0.00 H new ATOM 0 HB2 GLN A 29 9.945 -8.531 10.161 1.00 0.00 H new ATOM 0 HB3 GLN A 29 9.674 -8.867 8.463 1.00 0.00 H new ATOM 0 HG2 GLN A 29 12.201 -8.426 8.144 1.00 0.00 H new ATOM 0 HG3 GLN A 29 12.320 -8.512 9.890 1.00 0.00 H new ATOM 0 HE21 GLN A 29 13.293 -10.263 7.577 1.00 0.00 H new ATOM 0 HE22 GLN A 29 12.773 -11.891 8.025 1.00 0.00 H new ATOM 425 N LYS A 30 10.793 -5.698 6.819 1.00 0.00 N ATOM 426 CA LYS A 30 10.701 -5.378 5.399 1.00 0.00 C ATOM 427 C LYS A 30 10.764 -6.645 4.552 1.00 0.00 C ATOM 428 O LYS A 30 10.142 -6.725 3.492 1.00 0.00 O ATOM 429 CB LYS A 30 11.829 -4.425 4.996 1.00 0.00 C ATOM 430 CG LYS A 30 11.892 -3.165 5.842 1.00 0.00 C ATOM 431 CD LYS A 30 10.850 -2.148 5.406 1.00 0.00 C ATOM 432 CE LYS A 30 10.509 -1.183 6.531 1.00 0.00 C ATOM 433 NZ LYS A 30 10.005 -1.894 7.739 1.00 0.00 N ATOM 0 H LYS A 30 11.520 -5.187 7.320 1.00 0.00 H new ATOM 0 HA LYS A 30 9.742 -4.891 5.222 1.00 0.00 H new ATOM 0 HB2 LYS A 30 12.781 -4.950 5.070 1.00 0.00 H new ATOM 0 HB3 LYS A 30 11.700 -4.145 3.951 1.00 0.00 H new ATOM 0 HG2 LYS A 30 11.736 -3.421 6.890 1.00 0.00 H new ATOM 0 HG3 LYS A 30 12.886 -2.724 5.766 1.00 0.00 H new ATOM 0 HD2 LYS A 30 11.222 -1.590 4.547 1.00 0.00 H new ATOM 0 HD3 LYS A 30 9.947 -2.666 5.083 1.00 0.00 H new ATOM 0 HE2 LYS A 30 11.394 -0.604 6.794 1.00 0.00 H new ATOM 0 HE3 LYS A 30 9.756 -0.475 6.186 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 9.146 -1.421 8.087 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 9.782 -2.880 7.494 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 10.734 -1.878 8.481 1.00 0.00 H new ATOM 447 N TYR A 31 11.517 -7.631 5.025 1.00 0.00 N ATOM 448 CA TYR A 31 11.662 -8.893 4.310 1.00 0.00 C ATOM 449 C TYR A 31 11.318 -10.074 5.213 1.00 0.00 C ATOM 450 O TYR A 31 11.086 -9.907 6.411 1.00 0.00 O ATOM 451 CB TYR A 31 13.088 -9.042 3.778 1.00 0.00 C ATOM 452 CG TYR A 31 13.300 -8.404 2.424 1.00 0.00 C ATOM 453 CD1 TYR A 31 13.236 -7.025 2.267 1.00 0.00 C ATOM 454 CD2 TYR A 31 13.564 -9.180 1.302 1.00 0.00 C ATOM 455 CE1 TYR A 31 13.428 -6.437 1.031 1.00 0.00 C ATOM 456 CE2 TYR A 31 13.759 -8.601 0.063 1.00 0.00 C ATOM 457 CZ TYR A 31 13.689 -7.229 -0.067 1.00 0.00 C ATOM 458 OH TYR A 31 13.882 -6.648 -1.300 1.00 0.00 O ATOM 0 H TYR A 31 12.037 -7.581 5.901 1.00 0.00 H new ATOM 0 HA TYR A 31 10.967 -8.887 3.470 1.00 0.00 H new ATOM 0 HB2 TYR A 31 13.781 -8.597 4.492 1.00 0.00 H new ATOM 0 HB3 TYR A 31 13.333 -10.102 3.713 1.00 0.00 H new ATOM 0 HD1 TYR A 31 13.033 -6.402 3.125 1.00 0.00 H new ATOM 0 HD2 TYR A 31 13.618 -10.254 1.400 1.00 0.00 H new ATOM 0 HE1 TYR A 31 13.374 -5.363 0.926 1.00 0.00 H new ATOM 0 HE2 TYR A 31 13.965 -9.218 -0.799 1.00 0.00 H new ATOM 0 HH TYR A 31 14.056 -7.345 -1.966 1.00 0.00 H new ATOM 468 N LEU A 32 11.286 -11.267 4.629 1.00 0.00 N ATOM 469 CA LEU A 32 10.971 -12.477 5.380 1.00 0.00 C ATOM 470 C LEU A 32 11.668 -13.691 4.774 1.00 0.00 C ATOM 471 O LEU A 32 11.494 -13.994 3.593 1.00 0.00 O ATOM 472 CB LEU A 32 9.459 -12.705 5.408 1.00 0.00 C ATOM 473 CG LEU A 32 8.622 -11.579 6.016 1.00 0.00 C ATOM 474 CD1 LEU A 32 7.187 -11.650 5.515 1.00 0.00 C ATOM 475 CD2 LEU A 32 8.662 -11.644 7.535 1.00 0.00 C ATOM 0 H LEU A 32 11.474 -11.422 3.639 1.00 0.00 H new ATOM 0 HA LEU A 32 11.331 -12.345 6.400 1.00 0.00 H new ATOM 0 HB2 LEU A 32 9.118 -12.873 4.386 1.00 0.00 H new ATOM 0 HB3 LEU A 32 9.260 -13.620 5.965 1.00 0.00 H new ATOM 0 HG LEU A 32 9.048 -10.626 5.702 1.00 0.00 H new ATOM 0 HD11 LEU A 32 6.606 -10.841 5.958 1.00 0.00 H new ATOM 0 HD12 LEU A 32 7.175 -11.552 4.429 1.00 0.00 H new ATOM 0 HD13 LEU A 32 6.750 -12.608 5.798 1.00 0.00 H new ATOM 0 HD21 LEU A 32 8.061 -10.835 7.950 1.00 0.00 H new ATOM 0 HD22 LEU A 32 8.262 -12.601 7.869 1.00 0.00 H new ATOM 0 HD23 LEU A 32 9.692 -11.542 7.877 1.00 0.00 H new ATOM 487 N SER A 33 12.457 -14.383 5.589 1.00 0.00 N ATOM 488 CA SER A 33 13.182 -15.563 5.133 1.00 0.00 C ATOM 489 C SER A 33 12.217 -16.632 4.628 1.00 0.00 C ATOM 490 O SER A 33 11.051 -16.688 5.021 1.00 0.00 O ATOM 491 CB SER A 33 14.041 -16.130 6.265 1.00 0.00 C ATOM 492 OG SER A 33 14.656 -15.091 7.007 1.00 0.00 O ATOM 0 H SER A 33 12.611 -14.147 6.569 1.00 0.00 H new ATOM 0 HA SER A 33 13.830 -15.264 4.309 1.00 0.00 H new ATOM 0 HB2 SER A 33 13.422 -16.737 6.926 1.00 0.00 H new ATOM 0 HB3 SER A 33 14.806 -16.788 5.851 1.00 0.00 H new ATOM 0 HG SER A 33 15.198 -15.479 7.726 1.00 0.00 H new ATOM 498 N PRO A 34 12.713 -17.501 3.735 1.00 0.00 N ATOM 499 CA PRO A 34 11.913 -18.585 3.157 1.00 0.00 C ATOM 500 C PRO A 34 11.145 -19.368 4.217 1.00 0.00 C ATOM 501 O PRO A 34 9.966 -19.684 4.057 1.00 0.00 O ATOM 502 CB PRO A 34 12.958 -19.478 2.485 1.00 0.00 C ATOM 503 CG PRO A 34 14.093 -18.565 2.175 1.00 0.00 C ATOM 504 CD PRO A 34 14.093 -17.494 3.222 1.00 0.00 C ATOM 0 HA PRO A 34 11.151 -18.209 2.474 1.00 0.00 H new ATOM 0 HB2 PRO A 34 13.270 -20.288 3.145 1.00 0.00 H new ATOM 0 HB3 PRO A 34 12.562 -19.939 1.580 1.00 0.00 H new ATOM 0 HG2 PRO A 34 15.038 -19.109 2.180 1.00 0.00 H new ATOM 0 HG3 PRO A 34 13.979 -18.132 1.181 1.00 0.00 H new ATOM 0 HD2 PRO A 34 14.814 -17.707 4.011 1.00 0.00 H new ATOM 0 HD3 PRO A 34 14.358 -16.524 2.801 1.00 0.00 H new ATOM 512 N PRO A 35 11.827 -19.690 5.326 1.00 0.00 N ATOM 513 CA PRO A 35 11.228 -20.439 6.434 1.00 0.00 C ATOM 514 C PRO A 35 9.873 -19.877 6.849 1.00 0.00 C ATOM 515 O PRO A 35 8.913 -20.624 7.037 1.00 0.00 O ATOM 516 CB PRO A 35 12.245 -20.272 7.566 1.00 0.00 C ATOM 517 CG PRO A 35 13.544 -20.037 6.876 1.00 0.00 C ATOM 518 CD PRO A 35 13.236 -19.346 5.583 1.00 0.00 C ATOM 0 HA PRO A 35 11.034 -21.478 6.166 1.00 0.00 H new ATOM 0 HB2 PRO A 35 11.983 -19.435 8.213 1.00 0.00 H new ATOM 0 HB3 PRO A 35 12.286 -21.161 8.196 1.00 0.00 H new ATOM 0 HG2 PRO A 35 14.203 -19.425 7.492 1.00 0.00 H new ATOM 0 HG3 PRO A 35 14.061 -20.980 6.696 1.00 0.00 H new ATOM 0 HD2 PRO A 35 13.376 -18.268 5.663 1.00 0.00 H new ATOM 0 HD3 PRO A 35 13.885 -19.693 4.779 1.00 0.00 H new ATOM 526 N GLU A 36 9.802 -18.557 6.988 1.00 0.00 N ATOM 527 CA GLU A 36 8.563 -17.896 7.380 1.00 0.00 C ATOM 528 C GLU A 36 7.628 -17.738 6.184 1.00 0.00 C ATOM 529 O GLU A 36 6.559 -18.347 6.134 1.00 0.00 O ATOM 530 CB GLU A 36 8.861 -16.526 7.993 1.00 0.00 C ATOM 531 CG GLU A 36 10.010 -16.541 8.987 1.00 0.00 C ATOM 532 CD GLU A 36 9.553 -16.832 10.403 1.00 0.00 C ATOM 533 OE1 GLU A 36 9.106 -17.969 10.660 1.00 0.00 O ATOM 534 OE2 GLU A 36 9.641 -15.922 11.254 1.00 0.00 O ATOM 0 H GLU A 36 10.588 -17.925 6.835 1.00 0.00 H new ATOM 0 HA GLU A 36 8.069 -18.520 8.125 1.00 0.00 H new ATOM 0 HB2 GLU A 36 9.092 -15.822 7.194 1.00 0.00 H new ATOM 0 HB3 GLU A 36 7.965 -16.158 8.492 1.00 0.00 H new ATOM 0 HG2 GLU A 36 10.739 -17.292 8.683 1.00 0.00 H new ATOM 0 HG3 GLU A 36 10.518 -15.577 8.964 1.00 0.00 H new ATOM 541 N ARG A 37 8.039 -16.916 5.224 1.00 0.00 N ATOM 542 CA ARG A 37 7.238 -16.676 4.030 1.00 0.00 C ATOM 543 C ARG A 37 6.491 -17.939 3.613 1.00 0.00 C ATOM 544 O ARG A 37 5.379 -17.872 3.090 1.00 0.00 O ATOM 545 CB ARG A 37 8.128 -16.194 2.882 1.00 0.00 C ATOM 546 CG ARG A 37 7.368 -15.461 1.789 1.00 0.00 C ATOM 547 CD ARG A 37 8.115 -15.506 0.465 1.00 0.00 C ATOM 548 NE ARG A 37 8.503 -16.866 0.101 1.00 0.00 N ATOM 549 CZ ARG A 37 9.408 -17.148 -0.829 1.00 0.00 C ATOM 550 NH1 ARG A 37 10.016 -16.169 -1.485 1.00 0.00 N ATOM 551 NH2 ARG A 37 9.708 -18.411 -1.105 1.00 0.00 N ATOM 0 H ARG A 37 8.922 -16.405 5.250 1.00 0.00 H new ATOM 0 HA ARG A 37 6.506 -15.903 4.263 1.00 0.00 H new ATOM 0 HB2 ARG A 37 8.898 -15.534 3.283 1.00 0.00 H new ATOM 0 HB3 ARG A 37 8.639 -17.052 2.445 1.00 0.00 H new ATOM 0 HG2 ARG A 37 6.382 -15.909 1.667 1.00 0.00 H new ATOM 0 HG3 ARG A 37 7.213 -14.424 2.085 1.00 0.00 H new ATOM 0 HD2 ARG A 37 7.486 -15.086 -0.320 1.00 0.00 H new ATOM 0 HD3 ARG A 37 9.005 -14.880 0.530 1.00 0.00 H new ATOM 0 HE ARG A 37 8.054 -17.642 0.588 1.00 0.00 H new ATOM 0 HH11 ARG A 37 9.789 -15.197 -1.276 1.00 0.00 H new ATOM 0 HH12 ARG A 37 10.711 -16.388 -2.199 1.00 0.00 H new ATOM 0 HH21 ARG A 37 9.243 -19.167 -0.602 1.00 0.00 H new ATOM 0 HH22 ARG A 37 10.403 -18.626 -1.820 1.00 0.00 H new ATOM 565 N LYS A 38 7.111 -19.091 3.848 1.00 0.00 N ATOM 566 CA LYS A 38 6.506 -20.371 3.498 1.00 0.00 C ATOM 567 C LYS A 38 5.247 -20.621 4.322 1.00 0.00 C ATOM 568 O LYS A 38 4.171 -20.859 3.773 1.00 0.00 O ATOM 569 CB LYS A 38 7.506 -21.508 3.718 1.00 0.00 C ATOM 570 CG LYS A 38 8.356 -21.815 2.497 1.00 0.00 C ATOM 571 CD LYS A 38 9.334 -22.945 2.768 1.00 0.00 C ATOM 572 CE LYS A 38 10.652 -22.422 3.317 1.00 0.00 C ATOM 573 NZ LYS A 38 11.580 -23.528 3.682 1.00 0.00 N ATOM 0 H LYS A 38 8.032 -19.164 4.279 1.00 0.00 H new ATOM 0 HA LYS A 38 6.229 -20.338 2.444 1.00 0.00 H new ATOM 0 HB2 LYS A 38 8.161 -21.249 4.550 1.00 0.00 H new ATOM 0 HB3 LYS A 38 6.963 -22.407 4.008 1.00 0.00 H new ATOM 0 HG2 LYS A 38 7.710 -22.084 1.661 1.00 0.00 H new ATOM 0 HG3 LYS A 38 8.905 -20.921 2.201 1.00 0.00 H new ATOM 0 HD2 LYS A 38 8.895 -23.645 3.479 1.00 0.00 H new ATOM 0 HD3 LYS A 38 9.516 -23.498 1.847 1.00 0.00 H new ATOM 0 HE2 LYS A 38 11.126 -21.781 2.574 1.00 0.00 H new ATOM 0 HE3 LYS A 38 10.460 -21.805 4.195 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 12.467 -23.129 4.052 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 11.139 -24.126 4.410 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 11.784 -24.102 2.839 1.00 0.00 H new ATOM 587 N ARG A 39 5.388 -20.563 5.642 1.00 0.00 N ATOM 588 CA ARG A 39 4.262 -20.783 6.541 1.00 0.00 C ATOM 589 C ARG A 39 3.223 -19.675 6.392 1.00 0.00 C ATOM 590 O ARG A 39 2.018 -19.934 6.400 1.00 0.00 O ATOM 591 CB ARG A 39 4.745 -20.852 7.991 1.00 0.00 C ATOM 592 CG ARG A 39 4.746 -19.506 8.697 1.00 0.00 C ATOM 593 CD ARG A 39 5.580 -19.545 9.969 1.00 0.00 C ATOM 594 NE ARG A 39 6.924 -20.061 9.726 1.00 0.00 N ATOM 595 CZ ARG A 39 7.773 -20.384 10.695 1.00 0.00 C ATOM 596 NH1 ARG A 39 7.419 -20.246 11.965 1.00 0.00 N ATOM 597 NH2 ARG A 39 8.980 -20.847 10.394 1.00 0.00 N ATOM 0 H ARG A 39 6.271 -20.365 6.113 1.00 0.00 H new ATOM 0 HA ARG A 39 3.797 -21.732 6.275 1.00 0.00 H new ATOM 0 HB2 ARG A 39 4.109 -21.543 8.545 1.00 0.00 H new ATOM 0 HB3 ARG A 39 5.754 -21.263 8.010 1.00 0.00 H new ATOM 0 HG2 ARG A 39 5.139 -18.742 8.026 1.00 0.00 H new ATOM 0 HG3 ARG A 39 3.723 -19.221 8.940 1.00 0.00 H new ATOM 0 HD2 ARG A 39 5.647 -18.542 10.389 1.00 0.00 H new ATOM 0 HD3 ARG A 39 5.081 -20.168 10.711 1.00 0.00 H new ATOM 0 HE ARG A 39 7.227 -20.180 8.759 1.00 0.00 H new ATOM 0 HH11 ARG A 39 6.492 -19.891 12.200 1.00 0.00 H new ATOM 0 HH12 ARG A 39 8.073 -20.495 12.707 1.00 0.00 H new ATOM 0 HH21 ARG A 39 9.256 -20.955 9.418 1.00 0.00 H new ATOM 0 HH22 ARG A 39 9.631 -21.095 11.139 1.00 0.00 H new ATOM 611 N LEU A 40 3.696 -18.442 6.257 1.00 0.00 N ATOM 612 CA LEU A 40 2.809 -17.294 6.107 1.00 0.00 C ATOM 613 C LEU A 40 1.824 -17.513 4.963 1.00 0.00 C ATOM 614 O LEU A 40 0.615 -17.365 5.135 1.00 0.00 O ATOM 615 CB LEU A 40 3.624 -16.023 5.857 1.00 0.00 C ATOM 616 CG LEU A 40 2.881 -14.701 6.049 1.00 0.00 C ATOM 617 CD1 LEU A 40 2.553 -14.482 7.518 1.00 0.00 C ATOM 618 CD2 LEU A 40 3.705 -13.542 5.506 1.00 0.00 C ATOM 0 H LEU A 40 4.689 -18.211 6.248 1.00 0.00 H new ATOM 0 HA LEU A 40 2.244 -17.180 7.032 1.00 0.00 H new ATOM 0 HB2 LEU A 40 4.487 -16.032 6.523 1.00 0.00 H new ATOM 0 HB3 LEU A 40 4.008 -16.056 4.837 1.00 0.00 H new ATOM 0 HG LEU A 40 1.945 -14.748 5.492 1.00 0.00 H new ATOM 0 HD11 LEU A 40 2.024 -13.536 7.636 1.00 0.00 H new ATOM 0 HD12 LEU A 40 1.923 -15.297 7.876 1.00 0.00 H new ATOM 0 HD13 LEU A 40 3.476 -14.456 8.097 1.00 0.00 H new ATOM 0 HD21 LEU A 40 3.160 -12.609 5.651 1.00 0.00 H new ATOM 0 HD22 LEU A 40 4.657 -13.493 6.035 1.00 0.00 H new ATOM 0 HD23 LEU A 40 3.889 -13.693 4.442 1.00 0.00 H new ATOM 630 N ALA A 41 2.351 -17.869 3.795 1.00 0.00 N ATOM 631 CA ALA A 41 1.518 -18.113 2.624 1.00 0.00 C ATOM 632 C ALA A 41 0.413 -19.116 2.936 1.00 0.00 C ATOM 633 O ALA A 41 -0.631 -19.129 2.283 1.00 0.00 O ATOM 634 CB ALA A 41 2.370 -18.607 1.464 1.00 0.00 C ATOM 0 H ALA A 41 3.351 -17.995 3.635 1.00 0.00 H new ATOM 0 HA ALA A 41 1.048 -17.171 2.340 1.00 0.00 H new ATOM 0 HB1 ALA A 41 1.735 -18.785 0.596 1.00 0.00 H new ATOM 0 HB2 ALA A 41 3.119 -17.855 1.217 1.00 0.00 H new ATOM 0 HB3 ALA A 41 2.867 -19.535 1.747 1.00 0.00 H new ATOM 640 N LYS A 42 0.648 -19.956 3.938 1.00 0.00 N ATOM 641 CA LYS A 42 -0.327 -20.963 4.338 1.00 0.00 C ATOM 642 C LYS A 42 -1.300 -20.400 5.369 1.00 0.00 C ATOM 643 O LYS A 42 -2.454 -20.820 5.442 1.00 0.00 O ATOM 644 CB LYS A 42 0.383 -22.192 4.910 1.00 0.00 C ATOM 645 CG LYS A 42 -0.463 -23.453 4.880 1.00 0.00 C ATOM 646 CD LYS A 42 0.327 -24.666 5.341 1.00 0.00 C ATOM 647 CE LYS A 42 -0.560 -25.896 5.462 1.00 0.00 C ATOM 648 NZ LYS A 42 -0.738 -26.583 4.152 1.00 0.00 N ATOM 0 H LYS A 42 1.507 -19.959 4.489 1.00 0.00 H new ATOM 0 HA LYS A 42 -0.892 -21.256 3.453 1.00 0.00 H new ATOM 0 HB2 LYS A 42 1.300 -22.366 4.347 1.00 0.00 H new ATOM 0 HB3 LYS A 42 0.676 -21.986 5.939 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -1.336 -23.322 5.519 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -0.832 -23.621 3.868 1.00 0.00 H new ATOM 0 HD2 LYS A 42 1.134 -24.866 4.636 1.00 0.00 H new ATOM 0 HD3 LYS A 42 0.791 -24.455 6.304 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -0.122 -26.590 6.180 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -1.534 -25.604 5.854 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -1.348 -27.416 4.277 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -1.179 -25.929 3.474 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 0.189 -26.884 3.789 1.00 0.00 H new ATOM 662 N MET A 43 -0.826 -19.446 6.163 1.00 0.00 N ATOM 663 CA MET A 43 -1.656 -18.823 7.188 1.00 0.00 C ATOM 664 C MET A 43 -2.632 -17.829 6.568 1.00 0.00 C ATOM 665 O MET A 43 -3.801 -17.768 6.953 1.00 0.00 O ATOM 666 CB MET A 43 -0.779 -18.116 8.224 1.00 0.00 C ATOM 667 CG MET A 43 -1.486 -16.979 8.944 1.00 0.00 C ATOM 668 SD MET A 43 -0.750 -16.607 10.547 1.00 0.00 S ATOM 669 CE MET A 43 0.513 -15.429 10.075 1.00 0.00 C ATOM 0 H MET A 43 0.128 -19.087 6.117 1.00 0.00 H new ATOM 0 HA MET A 43 -2.229 -19.607 7.682 1.00 0.00 H new ATOM 0 HB2 MET A 43 -0.440 -18.846 8.959 1.00 0.00 H new ATOM 0 HB3 MET A 43 0.110 -17.725 7.729 1.00 0.00 H new ATOM 0 HG2 MET A 43 -1.458 -16.086 8.320 1.00 0.00 H new ATOM 0 HG3 MET A 43 -2.536 -17.239 9.082 1.00 0.00 H new ATOM 0 HE1 MET A 43 0.634 -14.689 10.866 1.00 0.00 H new ATOM 0 HE2 MET A 43 1.457 -15.951 9.919 1.00 0.00 H new ATOM 0 HE3 MET A 43 0.218 -14.929 9.152 1.00 0.00 H new ATOM 679 N LEU A 44 -2.146 -17.051 5.606 1.00 0.00 N ATOM 680 CA LEU A 44 -2.977 -16.059 4.932 1.00 0.00 C ATOM 681 C LEU A 44 -3.564 -16.626 3.644 1.00 0.00 C ATOM 682 O LEU A 44 -4.143 -15.894 2.841 1.00 0.00 O ATOM 683 CB LEU A 44 -2.158 -14.804 4.625 1.00 0.00 C ATOM 684 CG LEU A 44 -1.477 -14.137 5.820 1.00 0.00 C ATOM 685 CD1 LEU A 44 -0.448 -13.121 5.350 1.00 0.00 C ATOM 686 CD2 LEU A 44 -2.509 -13.476 6.721 1.00 0.00 C ATOM 0 H LEU A 44 -1.182 -17.088 5.276 1.00 0.00 H new ATOM 0 HA LEU A 44 -3.799 -15.795 5.598 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -1.392 -15.064 3.895 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -2.814 -14.073 4.152 1.00 0.00 H new ATOM 0 HG LEU A 44 -0.961 -14.906 6.395 1.00 0.00 H new ATOM 0 HD11 LEU A 44 0.026 -12.657 6.215 1.00 0.00 H new ATOM 0 HD12 LEU A 44 0.309 -13.622 4.747 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -0.940 -12.355 4.751 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -2.006 -13.006 7.566 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -3.053 -12.719 6.156 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -3.208 -14.228 7.087 1.00 0.00 H new ATOM 698 N GLN A 45 -3.413 -17.933 3.455 1.00 0.00 N ATOM 699 CA GLN A 45 -3.930 -18.597 2.264 1.00 0.00 C ATOM 700 C GLN A 45 -3.365 -17.962 0.998 1.00 0.00 C ATOM 701 O GLN A 45 -3.997 -17.990 -0.059 1.00 0.00 O ATOM 702 CB GLN A 45 -5.458 -18.533 2.242 1.00 0.00 C ATOM 703 CG GLN A 45 -6.126 -19.710 2.935 1.00 0.00 C ATOM 704 CD GLN A 45 -7.616 -19.778 2.664 1.00 0.00 C ATOM 705 OE1 GLN A 45 -8.330 -18.785 2.805 1.00 0.00 O ATOM 706 NE2 GLN A 45 -8.094 -20.954 2.272 1.00 0.00 N ATOM 0 H GLN A 45 -2.937 -18.553 4.111 1.00 0.00 H new ATOM 0 HA GLN A 45 -3.617 -19.641 2.296 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -5.782 -17.609 2.721 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -5.797 -18.491 1.207 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -5.657 -20.636 2.602 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -5.959 -19.636 4.010 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -7.466 -21.751 2.168 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -9.089 -21.060 2.075 1.00 0.00 H new ATOM 715 N LEU A 46 -2.171 -17.390 1.111 1.00 0.00 N ATOM 716 CA LEU A 46 -1.520 -16.747 -0.025 1.00 0.00 C ATOM 717 C LEU A 46 -0.447 -17.652 -0.621 1.00 0.00 C ATOM 718 O LEU A 46 -0.210 -18.756 -0.132 1.00 0.00 O ATOM 719 CB LEU A 46 -0.901 -15.415 0.403 1.00 0.00 C ATOM 720 CG LEU A 46 -1.840 -14.434 1.106 1.00 0.00 C ATOM 721 CD1 LEU A 46 -1.058 -13.257 1.668 1.00 0.00 C ATOM 722 CD2 LEU A 46 -2.920 -13.950 0.149 1.00 0.00 C ATOM 0 H LEU A 46 -1.634 -17.358 1.978 1.00 0.00 H new ATOM 0 HA LEU A 46 -2.276 -16.560 -0.788 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -0.062 -15.624 1.067 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -0.493 -14.926 -0.482 1.00 0.00 H new ATOM 0 HG LEU A 46 -2.322 -14.953 1.934 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -1.742 -12.569 2.165 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -0.322 -13.619 2.386 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -0.548 -12.738 0.856 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -3.579 -13.253 0.667 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -2.456 -13.448 -0.700 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -3.500 -14.802 -0.206 1.00 0.00 H new ATOM 734 N SER A 47 0.202 -17.175 -1.679 1.00 0.00 N ATOM 735 CA SER A 47 1.250 -17.941 -2.342 1.00 0.00 C ATOM 736 C SER A 47 2.624 -17.344 -2.055 1.00 0.00 C ATOM 737 O SER A 47 2.746 -16.159 -1.748 1.00 0.00 O ATOM 738 CB SER A 47 1.004 -17.981 -3.852 1.00 0.00 C ATOM 739 OG SER A 47 0.063 -18.984 -4.189 1.00 0.00 O ATOM 0 H SER A 47 0.020 -16.262 -2.095 1.00 0.00 H new ATOM 0 HA SER A 47 1.226 -18.958 -1.950 1.00 0.00 H new ATOM 0 HB2 SER A 47 0.642 -17.010 -4.190 1.00 0.00 H new ATOM 0 HB3 SER A 47 1.943 -18.170 -4.372 1.00 0.00 H new ATOM 0 HG SER A 47 -0.078 -18.988 -5.159 1.00 0.00 H new ATOM 745 N GLU A 48 3.657 -18.176 -2.157 1.00 0.00 N ATOM 746 CA GLU A 48 5.023 -17.731 -1.907 1.00 0.00 C ATOM 747 C GLU A 48 5.370 -16.525 -2.776 1.00 0.00 C ATOM 748 O GLU A 48 6.017 -15.583 -2.319 1.00 0.00 O ATOM 749 CB GLU A 48 6.011 -18.868 -2.175 1.00 0.00 C ATOM 750 CG GLU A 48 6.267 -19.749 -0.964 1.00 0.00 C ATOM 751 CD GLU A 48 7.290 -20.834 -1.239 1.00 0.00 C ATOM 752 OE1 GLU A 48 8.209 -20.591 -2.049 1.00 0.00 O ATOM 753 OE2 GLU A 48 7.172 -21.926 -0.645 1.00 0.00 O ATOM 0 H GLU A 48 3.573 -19.160 -2.411 1.00 0.00 H new ATOM 0 HA GLU A 48 5.096 -17.436 -0.860 1.00 0.00 H new ATOM 0 HB2 GLU A 48 5.630 -19.485 -2.989 1.00 0.00 H new ATOM 0 HB3 GLU A 48 6.957 -18.444 -2.512 1.00 0.00 H new ATOM 0 HG2 GLU A 48 6.612 -19.130 -0.136 1.00 0.00 H new ATOM 0 HG3 GLU A 48 5.330 -20.209 -0.649 1.00 0.00 H new ATOM 760 N ARG A 49 4.936 -16.564 -4.031 1.00 0.00 N ATOM 761 CA ARG A 49 5.201 -15.476 -4.965 1.00 0.00 C ATOM 762 C ARG A 49 4.384 -14.239 -4.606 1.00 0.00 C ATOM 763 O ARG A 49 4.735 -13.121 -4.984 1.00 0.00 O ATOM 764 CB ARG A 49 4.881 -15.914 -6.396 1.00 0.00 C ATOM 765 CG ARG A 49 3.718 -16.889 -6.488 1.00 0.00 C ATOM 766 CD ARG A 49 3.145 -16.941 -7.895 1.00 0.00 C ATOM 767 NE ARG A 49 2.469 -15.698 -8.257 1.00 0.00 N ATOM 768 CZ ARG A 49 2.298 -15.291 -9.510 1.00 0.00 C ATOM 769 NH1 ARG A 49 2.751 -16.027 -10.516 1.00 0.00 N ATOM 770 NH2 ARG A 49 1.673 -14.148 -9.758 1.00 0.00 N ATOM 0 H ARG A 49 4.399 -17.337 -4.425 1.00 0.00 H new ATOM 0 HA ARG A 49 6.259 -15.223 -4.897 1.00 0.00 H new ATOM 0 HB2 ARG A 49 4.653 -15.032 -6.995 1.00 0.00 H new ATOM 0 HB3 ARG A 49 5.767 -16.376 -6.833 1.00 0.00 H new ATOM 0 HG2 ARG A 49 4.052 -17.884 -6.193 1.00 0.00 H new ATOM 0 HG3 ARG A 49 2.938 -16.593 -5.787 1.00 0.00 H new ATOM 0 HD2 ARG A 49 3.947 -17.138 -8.606 1.00 0.00 H new ATOM 0 HD3 ARG A 49 2.442 -17.771 -7.970 1.00 0.00 H new ATOM 0 HE ARG A 49 2.108 -15.110 -7.506 1.00 0.00 H new ATOM 0 HH11 ARG A 49 3.231 -16.907 -10.328 1.00 0.00 H new ATOM 0 HH12 ARG A 49 2.619 -15.713 -11.477 1.00 0.00 H new ATOM 0 HH21 ARG A 49 1.323 -13.580 -8.986 1.00 0.00 H new ATOM 0 HH22 ARG A 49 1.542 -13.837 -10.720 1.00 0.00 H new ATOM 784 N GLN A 50 3.295 -14.447 -3.874 1.00 0.00 N ATOM 785 CA GLN A 50 2.428 -13.349 -3.465 1.00 0.00 C ATOM 786 C GLN A 50 2.970 -12.664 -2.215 1.00 0.00 C ATOM 787 O GLN A 50 2.742 -11.474 -1.998 1.00 0.00 O ATOM 788 CB GLN A 50 1.009 -13.859 -3.206 1.00 0.00 C ATOM 789 CG GLN A 50 0.122 -13.844 -4.440 1.00 0.00 C ATOM 790 CD GLN A 50 -1.354 -13.797 -4.098 1.00 0.00 C ATOM 791 OE1 GLN A 50 -1.846 -12.808 -3.554 1.00 0.00 O ATOM 792 NE2 GLN A 50 -2.069 -14.870 -4.415 1.00 0.00 N ATOM 0 H GLN A 50 2.992 -15.366 -3.552 1.00 0.00 H new ATOM 0 HA GLN A 50 2.402 -12.620 -4.275 1.00 0.00 H new ATOM 0 HB2 GLN A 50 1.063 -14.877 -2.820 1.00 0.00 H new ATOM 0 HB3 GLN A 50 0.548 -13.248 -2.430 1.00 0.00 H new ATOM 0 HG2 GLN A 50 0.376 -12.981 -5.055 1.00 0.00 H new ATOM 0 HG3 GLN A 50 0.324 -14.732 -5.039 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -1.620 -15.667 -4.865 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -3.067 -14.897 -4.208 1.00 0.00 H new ATOM 801 N VAL A 51 3.690 -13.423 -1.395 1.00 0.00 N ATOM 802 CA VAL A 51 4.266 -12.889 -0.167 1.00 0.00 C ATOM 803 C VAL A 51 5.697 -12.413 -0.392 1.00 0.00 C ATOM 804 O VAL A 51 6.237 -11.637 0.397 1.00 0.00 O ATOM 805 CB VAL A 51 4.258 -13.939 0.960 1.00 0.00 C ATOM 806 CG1 VAL A 51 4.779 -13.337 2.256 1.00 0.00 C ATOM 807 CG2 VAL A 51 2.858 -14.504 1.150 1.00 0.00 C ATOM 0 H VAL A 51 3.888 -14.410 -1.559 1.00 0.00 H new ATOM 0 HA VAL A 51 3.647 -12.043 0.130 1.00 0.00 H new ATOM 0 HB VAL A 51 4.921 -14.757 0.676 1.00 0.00 H new ATOM 0 HG11 VAL A 51 4.766 -14.094 3.040 1.00 0.00 H new ATOM 0 HG12 VAL A 51 5.800 -12.985 2.109 1.00 0.00 H new ATOM 0 HG13 VAL A 51 4.145 -12.500 2.549 1.00 0.00 H new ATOM 0 HG21 VAL A 51 2.870 -15.244 1.950 1.00 0.00 H new ATOM 0 HG22 VAL A 51 2.173 -13.698 1.412 1.00 0.00 H new ATOM 0 HG23 VAL A 51 2.527 -14.975 0.224 1.00 0.00 H new ATOM 817 N LYS A 52 6.307 -12.883 -1.475 1.00 0.00 N ATOM 818 CA LYS A 52 7.676 -12.506 -1.807 1.00 0.00 C ATOM 819 C LYS A 52 7.698 -11.256 -2.681 1.00 0.00 C ATOM 820 O LYS A 52 8.676 -10.508 -2.689 1.00 0.00 O ATOM 821 CB LYS A 52 8.384 -13.656 -2.526 1.00 0.00 C ATOM 822 CG LYS A 52 8.232 -13.615 -4.036 1.00 0.00 C ATOM 823 CD LYS A 52 9.331 -12.791 -4.685 1.00 0.00 C ATOM 824 CE LYS A 52 10.543 -13.646 -5.024 1.00 0.00 C ATOM 825 NZ LYS A 52 11.553 -12.888 -5.813 1.00 0.00 N ATOM 0 H LYS A 52 5.875 -13.526 -2.138 1.00 0.00 H new ATOM 0 HA LYS A 52 8.202 -12.289 -0.878 1.00 0.00 H new ATOM 0 HB2 LYS A 52 9.445 -13.632 -2.275 1.00 0.00 H new ATOM 0 HB3 LYS A 52 7.990 -14.602 -2.155 1.00 0.00 H new ATOM 0 HG2 LYS A 52 8.255 -14.630 -4.433 1.00 0.00 H new ATOM 0 HG3 LYS A 52 7.260 -13.194 -4.293 1.00 0.00 H new ATOM 0 HD2 LYS A 52 8.949 -12.324 -5.593 1.00 0.00 H new ATOM 0 HD3 LYS A 52 9.629 -11.986 -4.013 1.00 0.00 H new ATOM 0 HE2 LYS A 52 11.000 -14.010 -4.104 1.00 0.00 H new ATOM 0 HE3 LYS A 52 10.223 -14.522 -5.589 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 12.363 -13.505 -6.024 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 11.125 -12.562 -6.703 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 11.877 -12.067 -5.264 1.00 0.00 H new ATOM 839 N THR A 53 6.613 -11.034 -3.416 1.00 0.00 N ATOM 840 CA THR A 53 6.508 -9.874 -4.293 1.00 0.00 C ATOM 841 C THR A 53 5.891 -8.687 -3.563 1.00 0.00 C ATOM 842 O THR A 53 6.413 -7.573 -3.619 1.00 0.00 O ATOM 843 CB THR A 53 5.663 -10.189 -5.542 1.00 0.00 C ATOM 844 OG1 THR A 53 6.420 -10.992 -6.456 1.00 0.00 O ATOM 845 CG2 THR A 53 5.219 -8.909 -6.233 1.00 0.00 C ATOM 0 H THR A 53 5.794 -11.642 -3.421 1.00 0.00 H new ATOM 0 HA THR A 53 7.521 -9.620 -4.603 1.00 0.00 H new ATOM 0 HB THR A 53 4.776 -10.738 -5.224 1.00 0.00 H new ATOM 0 HG1 THR A 53 6.182 -11.935 -6.338 1.00 0.00 H new ATOM 0 HG21 THR A 53 4.624 -9.158 -7.112 1.00 0.00 H new ATOM 0 HG22 THR A 53 4.619 -8.313 -5.545 1.00 0.00 H new ATOM 0 HG23 THR A 53 6.095 -8.337 -6.538 1.00 0.00 H new ATOM 853 N TRP A 54 4.780 -8.931 -2.879 1.00 0.00 N ATOM 854 CA TRP A 54 4.093 -7.880 -2.137 1.00 0.00 C ATOM 855 C TRP A 54 5.076 -7.081 -1.289 1.00 0.00 C ATOM 856 O TRP A 54 5.217 -5.870 -1.461 1.00 0.00 O ATOM 857 CB TRP A 54 3.006 -8.484 -1.246 1.00 0.00 C ATOM 858 CG TRP A 54 2.106 -7.457 -0.628 1.00 0.00 C ATOM 859 CD1 TRP A 54 0.905 -7.022 -1.110 1.00 0.00 C ATOM 860 CD2 TRP A 54 2.338 -6.734 0.586 1.00 0.00 C ATOM 861 NE1 TRP A 54 0.376 -6.073 -0.269 1.00 0.00 N ATOM 862 CE2 TRP A 54 1.235 -5.879 0.779 1.00 0.00 C ATOM 863 CE3 TRP A 54 3.369 -6.728 1.530 1.00 0.00 C ATOM 864 CZ2 TRP A 54 1.137 -5.028 1.876 1.00 0.00 C ATOM 865 CZ3 TRP A 54 3.270 -5.882 2.618 1.00 0.00 C ATOM 866 CH2 TRP A 54 2.161 -5.042 2.785 1.00 0.00 C ATOM 0 H TRP A 54 4.335 -9.847 -2.822 1.00 0.00 H new ATOM 0 HA TRP A 54 3.630 -7.205 -2.857 1.00 0.00 H new ATOM 0 HB2 TRP A 54 2.405 -9.175 -1.837 1.00 0.00 H new ATOM 0 HB3 TRP A 54 3.477 -9.067 -0.455 1.00 0.00 H new ATOM 0 HD1 TRP A 54 0.439 -7.372 -2.019 1.00 0.00 H new ATOM 0 HE1 TRP A 54 -0.513 -5.591 -0.404 1.00 0.00 H new ATOM 0 HE3 TRP A 54 4.227 -7.373 1.411 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 0.283 -4.379 2.006 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 4.061 -5.868 3.353 1.00 0.00 H new ATOM 0 HH2 TRP A 54 2.113 -4.393 3.647 1.00 0.00 H new ATOM 877 N PHE A 55 5.754 -7.765 -0.373 1.00 0.00 N ATOM 878 CA PHE A 55 6.724 -7.118 0.502 1.00 0.00 C ATOM 879 C PHE A 55 7.708 -6.276 -0.305 1.00 0.00 C ATOM 880 O PHE A 55 7.852 -5.076 -0.069 1.00 0.00 O ATOM 881 CB PHE A 55 7.482 -8.164 1.321 1.00 0.00 C ATOM 882 CG PHE A 55 6.716 -8.666 2.511 1.00 0.00 C ATOM 883 CD1 PHE A 55 5.592 -9.459 2.344 1.00 0.00 C ATOM 884 CD2 PHE A 55 7.118 -8.343 3.797 1.00 0.00 C ATOM 885 CE1 PHE A 55 4.884 -9.923 3.437 1.00 0.00 C ATOM 886 CE2 PHE A 55 6.414 -8.804 4.894 1.00 0.00 C ATOM 887 CZ PHE A 55 5.296 -9.593 4.713 1.00 0.00 C ATOM 0 H PHE A 55 5.649 -8.768 -0.218 1.00 0.00 H new ATOM 0 HA PHE A 55 6.181 -6.460 1.180 1.00 0.00 H new ATOM 0 HB2 PHE A 55 7.730 -9.008 0.677 1.00 0.00 H new ATOM 0 HB3 PHE A 55 8.424 -7.734 1.661 1.00 0.00 H new ATOM 0 HD1 PHE A 55 5.265 -9.718 1.348 1.00 0.00 H new ATOM 0 HD2 PHE A 55 7.991 -7.724 3.944 1.00 0.00 H new ATOM 0 HE1 PHE A 55 4.011 -10.542 3.293 1.00 0.00 H new ATOM 0 HE2 PHE A 55 6.739 -8.547 5.892 1.00 0.00 H new ATOM 0 HZ PHE A 55 4.744 -9.952 5.569 1.00 0.00 H new