USER MOD reduce.3.24.130724 H: found=0, std=0, add=346, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 343 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 21 CYS SG : rot -139:sc= 0.319 USER MOD Set 1.2: A 26 CYS SG : rot 159:sc= 0.495 USER MOD Set 1.3: A 47 CYS SG : rot 52:sc= 0.563 USER MOD Set 1.4: A 58 CYS SG : rot -23:sc= 0.69 USER MOD Set 2.1: A 33 CYS SG : rot 180:sc= 0.524 USER MOD Set 2.2: A 51 THR OG1 : rot 160:sc= 0.592 USER MOD Set 3.1: A 46 SER OG : rot 180:sc= 0 USER MOD Set 3.2: A 49 GLN : amide:sc= -0.747 K(o=-0.75,f=-1.8) USER MOD Set 4.1: A 22 SER OG : rot 171:sc= -0.085 USER MOD Set 4.2: A 44 ASN :FLIP amide:sc= 0.899 F(o=-0.26,f=0.81) USER MOD Single : A 20 GLN : amide:sc= -0.0419 K(o=-0.042,f=-1.5!) USER MOD Single : A 25 ASN : amide:sc= -0.64 K(o=-0.64,f=-3.8!) USER MOD Single : A 28 LYS NZ :NH3+ 166:sc= -0.0687 (180deg=-0.387) USER MOD Single : A 35 ASN : amide:sc= -0.526 X(o=-0.53,f=-0.1) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 50 ASN : amide:sc= -0.697 X(o=-0.7,f=-0.7) USER MOD Single : A 54 GLN : amide:sc= -0.113 K(o=-0.11,f=-1.6!) USER MOD Single : A 55 TYR OH : rot 180:sc= 0 USER MOD Single : A 56 ASN : amide:sc= -0.685 X(o=-0.69,f=-1) USER MOD ----------------------------------------------------------------- ATOM 192 N VAL A 17 2.415 3.980 -3.118 1.00 0.00 N ATOM 193 CA VAL A 17 1.204 4.176 -3.907 1.00 0.00 C ATOM 194 C VAL A 17 0.034 3.394 -3.321 1.00 0.00 C ATOM 195 O VAL A 17 0.181 2.235 -2.935 1.00 0.00 O ATOM 196 CB VAL A 17 1.413 3.748 -5.371 1.00 0.00 C ATOM 197 CG1 VAL A 17 2.459 4.625 -6.041 1.00 0.00 C ATOM 198 CG2 VAL A 17 1.809 2.281 -5.446 1.00 0.00 C ATOM 0 HA VAL A 17 0.975 5.241 -3.878 1.00 0.00 H new ATOM 0 HB VAL A 17 0.471 3.875 -5.905 1.00 0.00 H new ATOM 0 HG11 VAL A 17 2.592 4.307 -7.075 1.00 0.00 H new ATOM 0 HG12 VAL A 17 2.130 5.664 -6.021 1.00 0.00 H new ATOM 0 HG13 VAL A 17 3.406 4.534 -5.508 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.953 1.996 -6.488 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.737 2.126 -4.896 1.00 0.00 H new ATOM 0 HG23 VAL A 17 1.021 1.669 -5.007 1.00 0.00 H new ATOM 208 N TRP A 18 -1.127 4.036 -3.260 1.00 0.00 N ATOM 209 CA TRP A 18 -2.324 3.400 -2.721 1.00 0.00 C ATOM 210 C TRP A 18 -3.376 3.212 -3.808 1.00 0.00 C ATOM 211 O TRP A 18 -3.452 3.996 -4.755 1.00 0.00 O ATOM 212 CB TRP A 18 -2.899 4.235 -1.576 1.00 0.00 C ATOM 213 CG TRP A 18 -1.986 4.327 -0.391 1.00 0.00 C ATOM 214 CD1 TRP A 18 -1.050 5.292 -0.151 1.00 0.00 C ATOM 215 CD2 TRP A 18 -1.921 3.419 0.713 1.00 0.00 C ATOM 216 NE1 TRP A 18 -0.407 5.038 1.036 1.00 0.00 N ATOM 217 CE2 TRP A 18 -0.924 3.895 1.587 1.00 0.00 C ATOM 218 CE3 TRP A 18 -2.610 2.251 1.051 1.00 0.00 C ATOM 219 CZ2 TRP A 18 -0.599 3.242 2.773 1.00 0.00 C ATOM 220 CZ3 TRP A 18 -2.287 1.604 2.229 1.00 0.00 C ATOM 221 CH2 TRP A 18 -1.289 2.101 3.078 1.00 0.00 C ATOM 0 H TRP A 18 -1.265 4.996 -3.577 1.00 0.00 H new ATOM 0 HA TRP A 18 -2.043 2.418 -2.339 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -3.112 5.240 -1.940 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -3.848 3.802 -1.261 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -0.845 6.131 -0.799 1.00 0.00 H new ATOM 0 HE1 TRP A 18 0.335 5.608 1.442 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -3.381 1.861 0.403 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 0.170 3.623 3.429 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -2.813 0.700 2.500 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -1.060 1.572 3.992 1.00 0.00 H new ATOM 232 N VAL A 19 -4.187 2.168 -3.667 1.00 0.00 N ATOM 233 CA VAL A 19 -5.236 1.879 -4.637 1.00 0.00 C ATOM 234 C VAL A 19 -6.557 1.567 -3.942 1.00 0.00 C ATOM 235 O VAL A 19 -6.613 0.728 -3.044 1.00 0.00 O ATOM 236 CB VAL A 19 -4.853 0.693 -5.542 1.00 0.00 C ATOM 237 CG1 VAL A 19 -3.787 1.108 -6.544 1.00 0.00 C ATOM 238 CG2 VAL A 19 -4.378 -0.485 -4.704 1.00 0.00 C ATOM 0 H VAL A 19 -4.137 1.509 -2.890 1.00 0.00 H new ATOM 0 HA VAL A 19 -5.353 2.772 -5.251 1.00 0.00 H new ATOM 0 HB VAL A 19 -5.738 0.382 -6.097 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -3.529 0.257 -7.175 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -4.168 1.918 -7.166 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -2.899 1.447 -6.011 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -4.112 -1.314 -5.360 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -3.506 -0.189 -4.121 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -5.176 -0.797 -4.030 1.00 0.00 H new ATOM 248 N GLN A 20 -7.617 2.248 -4.364 1.00 0.00 N ATOM 249 CA GLN A 20 -8.938 2.044 -3.781 1.00 0.00 C ATOM 250 C GLN A 20 -9.683 0.925 -4.501 1.00 0.00 C ATOM 251 O GLN A 20 -9.800 0.931 -5.727 1.00 0.00 O ATOM 252 CB GLN A 20 -9.752 3.337 -3.843 1.00 0.00 C ATOM 253 CG GLN A 20 -10.902 3.381 -2.849 1.00 0.00 C ATOM 254 CD GLN A 20 -11.903 4.474 -3.163 1.00 0.00 C ATOM 255 OE1 GLN A 20 -12.063 4.873 -4.318 1.00 0.00 O ATOM 256 NE2 GLN A 20 -12.585 4.966 -2.135 1.00 0.00 N ATOM 0 H GLN A 20 -7.587 2.946 -5.107 1.00 0.00 H new ATOM 0 HA GLN A 20 -8.807 1.756 -2.738 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -9.090 4.183 -3.657 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -10.149 3.458 -4.851 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -11.411 2.417 -2.846 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -10.504 3.535 -1.846 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -12.421 4.606 -1.195 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -13.273 5.704 -2.286 1.00 0.00 H new ATOM 265 N CYS A 21 -10.186 -0.035 -3.732 1.00 0.00 N ATOM 266 CA CYS A 21 -10.920 -1.161 -4.296 1.00 0.00 C ATOM 267 C CYS A 21 -12.028 -0.677 -5.228 1.00 0.00 C ATOM 268 O CYS A 21 -12.512 0.447 -5.102 1.00 0.00 O ATOM 269 CB CYS A 21 -11.517 -2.019 -3.178 1.00 0.00 C ATOM 270 SG CYS A 21 -12.111 -3.651 -3.729 1.00 0.00 S ATOM 0 H CYS A 21 -10.098 -0.055 -2.716 1.00 0.00 H new ATOM 0 HA CYS A 21 -10.221 -1.765 -4.875 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -10.764 -2.161 -2.402 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -12.346 -1.477 -2.722 1.00 0.00 H new ATOM 0 HG CYS A 21 -13.237 -3.924 -3.140 1.00 0.00 H new ATOM 275 N SER A 22 -12.424 -1.536 -6.162 1.00 0.00 N ATOM 276 CA SER A 22 -13.472 -1.195 -7.117 1.00 0.00 C ATOM 277 C SER A 22 -14.853 -1.345 -6.486 1.00 0.00 C ATOM 278 O SER A 22 -15.783 -0.609 -6.817 1.00 0.00 O ATOM 279 CB SER A 22 -13.368 -2.083 -8.359 1.00 0.00 C ATOM 280 OG SER A 22 -14.643 -2.557 -8.756 1.00 0.00 O ATOM 0 H SER A 22 -12.035 -2.472 -6.278 1.00 0.00 H new ATOM 0 HA SER A 22 -13.337 -0.154 -7.410 1.00 0.00 H new ATOM 0 HB2 SER A 22 -12.916 -1.520 -9.175 1.00 0.00 H new ATOM 0 HB3 SER A 22 -12.711 -2.928 -8.152 1.00 0.00 H new ATOM 0 HG SER A 22 -14.571 -2.999 -9.628 1.00 0.00 H new ATOM 286 N PHE A 23 -14.979 -2.303 -5.574 1.00 0.00 N ATOM 287 CA PHE A 23 -16.245 -2.551 -4.895 1.00 0.00 C ATOM 288 C PHE A 23 -16.579 -1.414 -3.934 1.00 0.00 C ATOM 289 O PHE A 23 -15.705 -0.840 -3.284 1.00 0.00 O ATOM 290 CB PHE A 23 -16.190 -3.878 -4.135 1.00 0.00 C ATOM 291 CG PHE A 23 -16.011 -5.073 -5.027 1.00 0.00 C ATOM 292 CD1 PHE A 23 -17.000 -5.435 -5.928 1.00 0.00 C ATOM 293 CD2 PHE A 23 -14.856 -5.835 -4.964 1.00 0.00 C ATOM 294 CE1 PHE A 23 -16.839 -6.534 -6.751 1.00 0.00 C ATOM 295 CE2 PHE A 23 -14.689 -6.934 -5.784 1.00 0.00 C ATOM 296 CZ PHE A 23 -15.682 -7.285 -6.678 1.00 0.00 C ATOM 0 H PHE A 23 -14.219 -2.921 -5.288 1.00 0.00 H new ATOM 0 HA PHE A 23 -17.029 -2.606 -5.651 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -15.369 -3.843 -3.419 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -17.109 -3.997 -3.561 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -17.907 -4.852 -5.988 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -14.077 -5.567 -4.266 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -17.617 -6.805 -7.450 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -13.783 -7.519 -5.726 1.00 0.00 H new ATOM 0 HZ PHE A 23 -15.554 -8.145 -7.319 1.00 0.00 H new ATOM 306 N PRO A 24 -17.875 -1.080 -3.840 1.00 0.00 N ATOM 307 CA PRO A 24 -18.355 -0.010 -2.961 1.00 0.00 C ATOM 308 C PRO A 24 -18.242 -0.378 -1.486 1.00 0.00 C ATOM 309 O PRO A 24 -17.736 0.401 -0.679 1.00 0.00 O ATOM 310 CB PRO A 24 -19.823 0.147 -3.363 1.00 0.00 C ATOM 311 CG PRO A 24 -20.207 -1.179 -3.923 1.00 0.00 C ATOM 312 CD PRO A 24 -18.971 -1.722 -4.585 1.00 0.00 C ATOM 0 HA PRO A 24 -17.769 0.903 -3.071 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -20.442 0.409 -2.505 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -19.949 0.940 -4.101 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -20.555 -1.849 -3.137 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -21.022 -1.079 -4.640 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -18.922 -2.809 -4.515 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -18.939 -1.469 -5.645 1.00 0.00 H new ATOM 320 N ASN A 25 -18.718 -1.570 -1.140 1.00 0.00 N ATOM 321 CA ASN A 25 -18.670 -2.040 0.240 1.00 0.00 C ATOM 322 C ASN A 25 -17.240 -2.028 0.770 1.00 0.00 C ATOM 323 O ASN A 25 -17.014 -1.944 1.978 1.00 0.00 O ATOM 324 CB ASN A 25 -19.250 -3.453 0.339 1.00 0.00 C ATOM 325 CG ASN A 25 -18.593 -4.417 -0.630 1.00 0.00 C ATOM 326 OD1 ASN A 25 -17.375 -4.594 -0.617 1.00 0.00 O ATOM 327 ND2 ASN A 25 -19.400 -5.045 -1.477 1.00 0.00 N ATOM 0 H ASN A 25 -19.141 -2.227 -1.795 1.00 0.00 H new ATOM 0 HA ASN A 25 -19.270 -1.364 0.849 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -19.125 -3.823 1.356 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -20.321 -3.418 0.142 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -19.016 -5.705 -2.153 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -20.404 -4.867 -1.452 1.00 0.00 H new ATOM 334 N CYS A 26 -16.276 -2.110 -0.141 1.00 0.00 N ATOM 335 CA CYS A 26 -14.867 -2.108 0.233 1.00 0.00 C ATOM 336 C CYS A 26 -14.341 -0.681 0.363 1.00 0.00 C ATOM 337 O CYS A 26 -14.154 -0.175 1.469 1.00 0.00 O ATOM 338 CB CYS A 26 -14.042 -2.875 -0.802 1.00 0.00 C ATOM 339 SG CYS A 26 -13.441 -4.494 -0.222 1.00 0.00 S ATOM 0 H CYS A 26 -16.445 -2.179 -1.144 1.00 0.00 H new ATOM 0 HA CYS A 26 -14.773 -2.601 1.201 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -14.648 -3.023 -1.696 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -13.187 -2.265 -1.094 1.00 0.00 H new ATOM 0 HG CYS A 26 -13.155 -5.243 -1.245 1.00 0.00 H new ATOM 344 N GLY A 27 -14.105 -0.037 -0.776 1.00 0.00 N ATOM 345 CA GLY A 27 -13.603 1.325 -0.768 1.00 0.00 C ATOM 346 C GLY A 27 -12.376 1.485 0.108 1.00 0.00 C ATOM 347 O GLY A 27 -12.123 2.565 0.644 1.00 0.00 O ATOM 0 H GLY A 27 -14.252 -0.434 -1.704 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -13.360 1.625 -1.787 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -14.387 1.996 -0.416 1.00 0.00 H new ATOM 351 N LYS A 28 -11.612 0.409 0.256 1.00 0.00 N ATOM 352 CA LYS A 28 -10.405 0.433 1.074 1.00 0.00 C ATOM 353 C LYS A 28 -9.173 0.710 0.218 1.00 0.00 C ATOM 354 O LYS A 28 -9.117 0.322 -0.949 1.00 0.00 O ATOM 355 CB LYS A 28 -10.237 -0.897 1.812 1.00 0.00 C ATOM 356 CG LYS A 28 -11.373 -1.208 2.771 1.00 0.00 C ATOM 357 CD LYS A 28 -11.127 -2.504 3.525 1.00 0.00 C ATOM 358 CE LYS A 28 -12.253 -2.802 4.504 1.00 0.00 C ATOM 359 NZ LYS A 28 -13.585 -2.788 3.838 1.00 0.00 N ATOM 0 H LYS A 28 -11.807 -0.492 -0.180 1.00 0.00 H new ATOM 0 HA LYS A 28 -10.507 1.236 1.804 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -10.160 -1.701 1.081 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -9.299 -0.879 2.367 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -11.486 -0.389 3.481 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -12.309 -1.280 2.217 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -11.033 -3.326 2.816 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -10.182 -2.439 4.065 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -12.087 -3.777 4.963 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -12.241 -2.065 5.307 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -14.292 -3.221 4.466 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -13.860 -1.806 3.632 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -13.535 -3.327 2.950 1.00 0.00 H new ATOM 373 N TRP A 29 -8.190 1.382 0.805 1.00 0.00 N ATOM 374 CA TRP A 29 -6.958 1.710 0.095 1.00 0.00 C ATOM 375 C TRP A 29 -5.863 0.696 0.409 1.00 0.00 C ATOM 376 O TRP A 29 -5.212 0.775 1.451 1.00 0.00 O ATOM 377 CB TRP A 29 -6.489 3.117 0.467 1.00 0.00 C ATOM 378 CG TRP A 29 -7.368 4.200 -0.081 1.00 0.00 C ATOM 379 CD1 TRP A 29 -8.418 4.803 0.551 1.00 0.00 C ATOM 380 CD2 TRP A 29 -7.274 4.807 -1.375 1.00 0.00 C ATOM 381 NE1 TRP A 29 -8.982 5.748 -0.271 1.00 0.00 N ATOM 382 CE2 TRP A 29 -8.298 5.771 -1.458 1.00 0.00 C ATOM 383 CE3 TRP A 29 -6.424 4.632 -2.470 1.00 0.00 C ATOM 384 CZ2 TRP A 29 -8.493 6.553 -2.593 1.00 0.00 C ATOM 385 CZ3 TRP A 29 -6.619 5.409 -3.596 1.00 0.00 C ATOM 386 CH2 TRP A 29 -7.646 6.360 -3.650 1.00 0.00 C ATOM 0 H TRP A 29 -8.221 1.711 1.770 1.00 0.00 H new ATOM 0 HA TRP A 29 -7.164 1.675 -0.975 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -6.451 3.204 1.553 1.00 0.00 H new ATOM 0 HB3 TRP A 29 -5.473 3.263 0.100 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -8.755 4.571 1.550 1.00 0.00 H new ATOM 0 HE1 TRP A 29 -9.781 6.337 -0.036 1.00 0.00 H new ATOM 0 HE3 TRP A 29 -5.629 3.902 -2.437 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 -9.285 7.286 -2.638 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 -5.969 5.281 -4.449 1.00 0.00 H new ATOM 0 HH2 TRP A 29 -7.772 6.953 -4.544 1.00 0.00 H new ATOM 397 N ARG A 30 -5.665 -0.255 -0.499 1.00 0.00 N ATOM 398 CA ARG A 30 -4.649 -1.284 -0.317 1.00 0.00 C ATOM 399 C ARG A 30 -3.260 -0.740 -0.638 1.00 0.00 C ATOM 400 O ARG A 30 -3.094 0.061 -1.559 1.00 0.00 O ATOM 401 CB ARG A 30 -4.952 -2.492 -1.205 1.00 0.00 C ATOM 402 CG ARG A 30 -6.340 -3.074 -0.988 1.00 0.00 C ATOM 403 CD ARG A 30 -6.407 -3.893 0.291 1.00 0.00 C ATOM 404 NE ARG A 30 -6.875 -3.099 1.425 1.00 0.00 N ATOM 405 CZ ARG A 30 -7.399 -3.628 2.525 1.00 0.00 C ATOM 406 NH1 ARG A 30 -7.520 -4.943 2.640 1.00 0.00 N ATOM 407 NH2 ARG A 30 -7.802 -2.840 3.514 1.00 0.00 N ATOM 0 H ARG A 30 -6.195 -0.334 -1.367 1.00 0.00 H new ATOM 0 HA ARG A 30 -4.666 -1.595 0.728 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -4.849 -2.199 -2.250 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -4.209 -3.267 -1.016 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -7.071 -2.267 -0.943 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -6.610 -3.701 -1.838 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -7.074 -4.742 0.143 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -5.420 -4.298 0.515 1.00 0.00 H new ATOM 0 HE ARG A 30 -6.795 -2.084 1.369 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -7.210 -5.552 1.883 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -7.923 -5.346 3.486 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -7.709 -1.828 3.430 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -8.204 -3.247 4.358 1.00 0.00 H new ATOM 421 N ARG A 31 -2.266 -1.178 0.127 1.00 0.00 N ATOM 422 CA ARG A 31 -0.892 -0.734 -0.074 1.00 0.00 C ATOM 423 C ARG A 31 -0.234 -1.504 -1.215 1.00 0.00 C ATOM 424 O ARG A 31 -0.434 -2.710 -1.361 1.00 0.00 O ATOM 425 CB ARG A 31 -0.082 -0.913 1.211 1.00 0.00 C ATOM 426 CG ARG A 31 1.375 -0.503 1.074 1.00 0.00 C ATOM 427 CD ARG A 31 2.112 -0.613 2.399 1.00 0.00 C ATOM 428 NE ARG A 31 2.620 -1.962 2.633 1.00 0.00 N ATOM 429 CZ ARG A 31 3.284 -2.319 3.727 1.00 0.00 C ATOM 430 NH1 ARG A 31 3.519 -1.430 4.682 1.00 0.00 N ATOM 431 NH2 ARG A 31 3.715 -3.566 3.866 1.00 0.00 N ATOM 0 H ARG A 31 -2.387 -1.841 0.893 1.00 0.00 H new ATOM 0 HA ARG A 31 -0.913 0.324 -0.337 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -0.543 -0.326 2.006 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -0.129 -1.958 1.518 1.00 0.00 H new ATOM 0 HG2 ARG A 31 1.863 -1.134 0.331 1.00 0.00 H new ATOM 0 HG3 ARG A 31 1.433 0.522 0.708 1.00 0.00 H new ATOM 0 HD2 ARG A 31 2.942 0.094 2.412 1.00 0.00 H new ATOM 0 HD3 ARG A 31 1.441 -0.332 3.211 1.00 0.00 H new ATOM 0 HE ARG A 31 2.456 -2.669 1.917 1.00 0.00 H new ATOM 0 HH11 ARG A 31 3.190 -0.470 4.578 1.00 0.00 H new ATOM 0 HH12 ARG A 31 4.029 -1.706 5.521 1.00 0.00 H new ATOM 0 HH21 ARG A 31 3.537 -4.252 3.132 1.00 0.00 H new ATOM 0 HH22 ARG A 31 4.225 -3.839 4.706 1.00 0.00 H new ATOM 445 N LEU A 32 0.552 -0.799 -2.022 1.00 0.00 N ATOM 446 CA LEU A 32 1.240 -1.416 -3.151 1.00 0.00 C ATOM 447 C LEU A 32 2.748 -1.208 -3.048 1.00 0.00 C ATOM 448 O LEU A 32 3.229 -0.508 -2.157 1.00 0.00 O ATOM 449 CB LEU A 32 0.722 -0.835 -4.468 1.00 0.00 C ATOM 450 CG LEU A 32 -0.622 -1.376 -4.957 1.00 0.00 C ATOM 451 CD1 LEU A 32 -1.035 -0.690 -6.250 1.00 0.00 C ATOM 452 CD2 LEU A 32 -0.552 -2.884 -5.150 1.00 0.00 C ATOM 0 H LEU A 32 0.729 0.200 -1.915 1.00 0.00 H new ATOM 0 HA LEU A 32 1.037 -2.487 -3.129 1.00 0.00 H new ATOM 0 HB2 LEU A 32 0.637 0.246 -4.357 1.00 0.00 H new ATOM 0 HB3 LEU A 32 1.468 -1.018 -5.241 1.00 0.00 H new ATOM 0 HG LEU A 32 -1.375 -1.162 -4.199 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -1.994 -1.088 -6.583 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -1.127 0.383 -6.080 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -0.281 -0.873 -7.016 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -1.517 -3.251 -5.498 1.00 0.00 H new ATOM 0 HD22 LEU A 32 0.214 -3.121 -5.888 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -0.303 -3.361 -4.202 1.00 0.00 H new ATOM 464 N CYS A 33 3.487 -1.819 -3.967 1.00 0.00 N ATOM 465 CA CYS A 33 4.941 -1.701 -3.981 1.00 0.00 C ATOM 466 C CYS A 33 5.370 -0.349 -4.543 1.00 0.00 C ATOM 467 O CYS A 33 4.538 0.516 -4.812 1.00 0.00 O ATOM 468 CB CYS A 33 5.557 -2.830 -4.809 1.00 0.00 C ATOM 469 SG CYS A 33 5.222 -4.485 -4.165 1.00 0.00 S ATOM 0 H CYS A 33 3.104 -2.401 -4.712 1.00 0.00 H new ATOM 0 HA CYS A 33 5.298 -1.778 -2.954 1.00 0.00 H new ATOM 0 HB2 CYS A 33 5.179 -2.766 -5.829 1.00 0.00 H new ATOM 0 HB3 CYS A 33 6.636 -2.683 -4.859 1.00 0.00 H new ATOM 0 HG CYS A 33 5.782 -5.371 -4.934 1.00 0.00 H new ATOM 475 N GLY A 34 6.677 -0.174 -4.716 1.00 0.00 N ATOM 476 CA GLY A 34 7.195 1.075 -5.242 1.00 0.00 C ATOM 477 C GLY A 34 7.328 1.057 -6.752 1.00 0.00 C ATOM 478 O GLY A 34 7.415 2.107 -7.386 1.00 0.00 O ATOM 0 H GLY A 34 7.386 -0.875 -4.501 1.00 0.00 H new ATOM 0 HA2 GLY A 34 6.535 1.891 -4.948 1.00 0.00 H new ATOM 0 HA3 GLY A 34 8.169 1.277 -4.797 1.00 0.00 H new ATOM 482 N ASN A 35 7.348 -0.140 -7.328 1.00 0.00 N ATOM 483 CA ASN A 35 7.474 -0.291 -8.773 1.00 0.00 C ATOM 484 C ASN A 35 6.104 -0.453 -9.425 1.00 0.00 C ATOM 485 O ASN A 35 5.951 -1.197 -10.395 1.00 0.00 O ATOM 486 CB ASN A 35 8.356 -1.496 -9.106 1.00 0.00 C ATOM 487 CG ASN A 35 7.870 -2.769 -8.442 1.00 0.00 C ATOM 488 OD1 ASN A 35 7.081 -3.521 -9.016 1.00 0.00 O ATOM 489 ND2 ASN A 35 8.339 -3.017 -7.224 1.00 0.00 N ATOM 0 H ASN A 35 7.279 -1.020 -6.816 1.00 0.00 H new ATOM 0 HA ASN A 35 7.940 0.612 -9.168 1.00 0.00 H new ATOM 0 HB2 ASN A 35 8.379 -1.639 -10.186 1.00 0.00 H new ATOM 0 HB3 ASN A 35 9.379 -1.292 -8.790 1.00 0.00 H new ATOM 0 HD21 ASN A 35 8.047 -3.858 -6.727 1.00 0.00 H new ATOM 0 HD22 ASN A 35 8.991 -2.366 -6.786 1.00 0.00 H new ATOM 496 N ILE A 36 5.112 0.248 -8.887 1.00 0.00 N ATOM 497 CA ILE A 36 3.756 0.183 -9.417 1.00 0.00 C ATOM 498 C ILE A 36 3.124 1.569 -9.482 1.00 0.00 C ATOM 499 O ILE A 36 3.344 2.404 -8.605 1.00 0.00 O ATOM 500 CB ILE A 36 2.862 -0.737 -8.566 1.00 0.00 C ATOM 501 CG1 ILE A 36 3.468 -2.140 -8.484 1.00 0.00 C ATOM 502 CG2 ILE A 36 1.456 -0.795 -9.145 1.00 0.00 C ATOM 503 CD1 ILE A 36 2.762 -3.046 -7.499 1.00 0.00 C ATOM 0 H ILE A 36 5.222 0.868 -8.084 1.00 0.00 H new ATOM 0 HA ILE A 36 3.831 -0.227 -10.424 1.00 0.00 H new ATOM 0 HB ILE A 36 2.802 -0.328 -7.558 1.00 0.00 H new ATOM 0 HG12 ILE A 36 3.438 -2.598 -9.473 1.00 0.00 H new ATOM 0 HG13 ILE A 36 4.518 -2.058 -8.202 1.00 0.00 H new ATOM 0 HG21 ILE A 36 0.837 -1.450 -8.532 1.00 0.00 H new ATOM 0 HG22 ILE A 36 1.025 0.206 -9.156 1.00 0.00 H new ATOM 0 HG23 ILE A 36 1.497 -1.183 -10.163 1.00 0.00 H new ATOM 0 HD11 ILE A 36 3.245 -4.023 -7.493 1.00 0.00 H new ATOM 0 HD12 ILE A 36 2.814 -2.610 -6.501 1.00 0.00 H new ATOM 0 HD13 ILE A 36 1.718 -3.159 -7.792 1.00 0.00 H new ATOM 515 N ASP A 37 2.337 1.806 -10.526 1.00 0.00 N ATOM 516 CA ASP A 37 1.669 3.090 -10.704 1.00 0.00 C ATOM 517 C ASP A 37 0.194 2.894 -11.037 1.00 0.00 C ATOM 518 O ASP A 37 -0.202 1.908 -11.658 1.00 0.00 O ATOM 519 CB ASP A 37 2.352 3.895 -11.811 1.00 0.00 C ATOM 520 CG ASP A 37 2.797 5.265 -11.341 1.00 0.00 C ATOM 521 OD1 ASP A 37 1.955 6.188 -11.319 1.00 0.00 O ATOM 522 OD2 ASP A 37 3.987 5.416 -10.993 1.00 0.00 O ATOM 0 H ASP A 37 2.146 1.126 -11.262 1.00 0.00 H new ATOM 0 HA ASP A 37 1.741 3.642 -9.767 1.00 0.00 H new ATOM 0 HB2 ASP A 37 3.216 3.342 -12.178 1.00 0.00 H new ATOM 0 HB3 ASP A 37 1.666 4.007 -12.650 1.00 0.00 H new ATOM 527 N PRO A 38 -0.642 3.855 -10.613 1.00 0.00 N ATOM 528 CA PRO A 38 -2.087 3.810 -10.854 1.00 0.00 C ATOM 529 C PRO A 38 -2.436 4.018 -12.324 1.00 0.00 C ATOM 530 O PRO A 38 -3.505 3.614 -12.781 1.00 0.00 O ATOM 531 CB PRO A 38 -2.624 4.967 -10.008 1.00 0.00 C ATOM 532 CG PRO A 38 -1.478 5.911 -9.887 1.00 0.00 C ATOM 533 CD PRO A 38 -0.239 5.058 -9.867 1.00 0.00 C ATOM 0 HA PRO A 38 -2.514 2.841 -10.595 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -3.480 5.443 -10.486 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -2.957 4.621 -9.029 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -1.458 6.609 -10.724 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -1.557 6.506 -8.977 1.00 0.00 H new ATOM 0 HD2 PRO A 38 0.603 5.562 -10.341 1.00 0.00 H new ATOM 0 HD3 PRO A 38 0.066 4.816 -8.849 1.00 0.00 H new ATOM 541 N SER A 39 -1.527 4.650 -13.060 1.00 0.00 N ATOM 542 CA SER A 39 -1.741 4.915 -14.478 1.00 0.00 C ATOM 543 C SER A 39 -1.689 3.622 -15.285 1.00 0.00 C ATOM 544 O SER A 39 -2.313 3.509 -16.341 1.00 0.00 O ATOM 545 CB SER A 39 -0.691 5.898 -14.999 1.00 0.00 C ATOM 546 OG SER A 39 -0.597 5.842 -16.411 1.00 0.00 O ATOM 0 H SER A 39 -0.635 4.988 -12.698 1.00 0.00 H new ATOM 0 HA SER A 39 -2.731 5.357 -14.595 1.00 0.00 H new ATOM 0 HB2 SER A 39 -0.950 6.910 -14.688 1.00 0.00 H new ATOM 0 HB3 SER A 39 0.278 5.667 -14.557 1.00 0.00 H new ATOM 0 HG SER A 39 0.080 6.480 -16.719 1.00 0.00 H new ATOM 552 N VAL A 40 -0.938 2.647 -14.782 1.00 0.00 N ATOM 553 CA VAL A 40 -0.804 1.360 -15.455 1.00 0.00 C ATOM 554 C VAL A 40 -1.632 0.286 -14.757 1.00 0.00 C ATOM 555 O VAL A 40 -1.313 -0.901 -14.827 1.00 0.00 O ATOM 556 CB VAL A 40 0.667 0.906 -15.508 1.00 0.00 C ATOM 557 CG1 VAL A 40 1.506 1.903 -16.292 1.00 0.00 C ATOM 558 CG2 VAL A 40 1.218 0.721 -14.102 1.00 0.00 C ATOM 0 H VAL A 40 -0.413 2.724 -13.911 1.00 0.00 H new ATOM 0 HA VAL A 40 -1.172 1.494 -16.472 1.00 0.00 H new ATOM 0 HB VAL A 40 0.715 -0.054 -16.021 1.00 0.00 H new ATOM 0 HG11 VAL A 40 2.542 1.565 -16.319 1.00 0.00 H new ATOM 0 HG12 VAL A 40 1.123 1.980 -17.310 1.00 0.00 H new ATOM 0 HG13 VAL A 40 1.455 2.880 -15.811 1.00 0.00 H new ATOM 0 HG21 VAL A 40 2.258 0.400 -14.158 1.00 0.00 H new ATOM 0 HG22 VAL A 40 1.158 1.665 -13.561 1.00 0.00 H new ATOM 0 HG23 VAL A 40 0.633 -0.035 -13.578 1.00 0.00 H new ATOM 568 N LEU A 41 -2.696 0.711 -14.086 1.00 0.00 N ATOM 569 CA LEU A 41 -3.572 -0.215 -13.376 1.00 0.00 C ATOM 570 C LEU A 41 -4.985 -0.177 -13.949 1.00 0.00 C ATOM 571 O LEU A 41 -5.426 0.826 -14.511 1.00 0.00 O ATOM 572 CB LEU A 41 -3.605 0.126 -11.885 1.00 0.00 C ATOM 573 CG LEU A 41 -2.483 -0.472 -11.035 1.00 0.00 C ATOM 574 CD1 LEU A 41 -2.267 0.355 -9.777 1.00 0.00 C ATOM 575 CD2 LEU A 41 -2.797 -1.917 -10.677 1.00 0.00 C ATOM 0 H LEU A 41 -2.973 1.690 -14.018 1.00 0.00 H new ATOM 0 HA LEU A 41 -3.175 -1.222 -13.504 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -3.575 1.211 -11.780 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -4.559 -0.207 -11.477 1.00 0.00 H new ATOM 0 HG LEU A 41 -1.563 -0.455 -11.619 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -1.465 -0.086 -9.185 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -1.996 1.374 -10.053 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -3.185 0.370 -9.190 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -1.988 -2.326 -10.072 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -3.728 -1.958 -10.112 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -2.900 -2.504 -11.590 1.00 0.00 H new ATOM 587 N PRO A 42 -5.714 -1.293 -13.802 1.00 0.00 N ATOM 588 CA PRO A 42 -7.089 -1.411 -14.296 1.00 0.00 C ATOM 589 C PRO A 42 -8.066 -0.551 -13.502 1.00 0.00 C ATOM 590 O PRO A 42 -7.752 -0.090 -12.405 1.00 0.00 O ATOM 591 CB PRO A 42 -7.407 -2.896 -14.107 1.00 0.00 C ATOM 592 CG PRO A 42 -6.509 -3.339 -13.004 1.00 0.00 C ATOM 593 CD PRO A 42 -5.252 -2.526 -13.142 1.00 0.00 C ATOM 0 HA PRO A 42 -7.183 -1.069 -15.327 1.00 0.00 H new ATOM 0 HB2 PRO A 42 -8.455 -3.046 -13.849 1.00 0.00 H new ATOM 0 HB3 PRO A 42 -7.220 -3.460 -15.021 1.00 0.00 H new ATOM 0 HG2 PRO A 42 -6.975 -3.176 -12.032 1.00 0.00 H new ATOM 0 HG3 PRO A 42 -6.295 -4.405 -13.080 1.00 0.00 H new ATOM 0 HD2 PRO A 42 -4.800 -2.318 -12.172 1.00 0.00 H new ATOM 0 HD3 PRO A 42 -4.502 -3.044 -13.739 1.00 0.00 H new ATOM 601 N ASP A 43 -9.252 -0.341 -14.062 1.00 0.00 N ATOM 602 CA ASP A 43 -10.276 0.462 -13.405 1.00 0.00 C ATOM 603 C ASP A 43 -11.100 -0.388 -12.443 1.00 0.00 C ATOM 604 O ASP A 43 -11.652 0.119 -11.468 1.00 0.00 O ATOM 605 CB ASP A 43 -11.192 1.110 -14.445 1.00 0.00 C ATOM 606 CG ASP A 43 -10.522 2.260 -15.170 1.00 0.00 C ATOM 607 OD1 ASP A 43 -9.659 2.924 -14.559 1.00 0.00 O ATOM 608 OD2 ASP A 43 -10.862 2.498 -16.348 1.00 0.00 O ATOM 0 H ASP A 43 -9.528 -0.716 -14.970 1.00 0.00 H new ATOM 0 HA ASP A 43 -9.777 1.245 -12.834 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -11.502 0.358 -15.171 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -12.096 1.471 -13.954 1.00 0.00 H new ATOM 613 N ASN A 44 -11.178 -1.685 -12.726 1.00 0.00 N ATOM 614 CA ASN A 44 -11.936 -2.606 -11.887 1.00 0.00 C ATOM 615 C ASN A 44 -11.020 -3.316 -10.894 1.00 0.00 C ATOM 616 O ASN A 44 -11.296 -4.439 -10.474 1.00 0.00 O ATOM 617 CB ASN A 44 -12.664 -3.636 -12.753 1.00 0.00 C ATOM 618 CG ASN A 44 -13.913 -4.175 -12.082 1.00 0.00 C ATOM 619 OD1 ASN A 44 -15.071 -3.878 -12.660 1.00 0.00 O flip ATOM 620 ND2 ASN A 44 -13.837 -4.852 -11.056 1.00 0.00 N flip ATOM 0 H ASN A 44 -10.726 -2.121 -13.529 1.00 0.00 H new ATOM 0 HA ASN A 44 -12.671 -2.028 -11.327 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -12.934 -3.180 -13.705 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -11.989 -4.462 -12.975 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -12.926 -5.056 -10.646 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -14.685 -5.209 -10.616 1.00 0.00 H new ATOM 627 N TRP A 45 -9.931 -2.652 -10.524 1.00 0.00 N ATOM 628 CA TRP A 45 -8.975 -3.220 -9.580 1.00 0.00 C ATOM 629 C TRP A 45 -9.629 -3.469 -8.226 1.00 0.00 C ATOM 630 O TRP A 45 -10.477 -2.694 -7.783 1.00 0.00 O ATOM 631 CB TRP A 45 -7.774 -2.287 -9.415 1.00 0.00 C ATOM 632 CG TRP A 45 -6.663 -2.885 -8.608 1.00 0.00 C ATOM 633 CD1 TRP A 45 -5.526 -3.473 -9.086 1.00 0.00 C ATOM 634 CD2 TRP A 45 -6.583 -2.956 -7.180 1.00 0.00 C ATOM 635 NE1 TRP A 45 -4.745 -3.905 -8.041 1.00 0.00 N ATOM 636 CE2 TRP A 45 -5.371 -3.599 -6.862 1.00 0.00 C ATOM 637 CE3 TRP A 45 -7.417 -2.538 -6.139 1.00 0.00 C ATOM 638 CZ2 TRP A 45 -4.975 -3.833 -5.547 1.00 0.00 C ATOM 639 CZ3 TRP A 45 -7.023 -2.771 -4.835 1.00 0.00 C ATOM 640 CH2 TRP A 45 -5.811 -3.413 -4.548 1.00 0.00 C ATOM 0 H TRP A 45 -9.688 -1.721 -10.863 1.00 0.00 H new ATOM 0 HA TRP A 45 -8.633 -4.175 -9.979 1.00 0.00 H new ATOM 0 HB2 TRP A 45 -7.394 -2.019 -10.401 1.00 0.00 H new ATOM 0 HB3 TRP A 45 -8.103 -1.364 -8.938 1.00 0.00 H new ATOM 0 HD1 TRP A 45 -5.278 -3.582 -10.131 1.00 0.00 H new ATOM 0 HE1 TRP A 45 -3.845 -4.377 -8.129 1.00 0.00 H new ATOM 0 HE3 TRP A 45 -8.353 -2.042 -6.350 1.00 0.00 H new ATOM 0 HZ2 TRP A 45 -4.042 -4.328 -5.324 1.00 0.00 H new ATOM 0 HZ3 TRP A 45 -7.660 -2.453 -4.023 1.00 0.00 H new ATOM 0 HH2 TRP A 45 -5.531 -3.580 -3.518 1.00 0.00 H new ATOM 651 N SER A 46 -9.230 -4.556 -7.571 1.00 0.00 N ATOM 652 CA SER A 46 -9.781 -4.908 -6.268 1.00 0.00 C ATOM 653 C SER A 46 -8.680 -5.371 -5.320 1.00 0.00 C ATOM 654 O SER A 46 -7.518 -5.491 -5.710 1.00 0.00 O ATOM 655 CB SER A 46 -10.836 -6.007 -6.417 1.00 0.00 C ATOM 656 OG SER A 46 -10.432 -6.976 -7.369 1.00 0.00 O ATOM 0 H SER A 46 -8.528 -5.207 -7.922 1.00 0.00 H new ATOM 0 HA SER A 46 -10.249 -4.018 -5.847 1.00 0.00 H new ATOM 0 HB2 SER A 46 -11.004 -6.487 -5.453 1.00 0.00 H new ATOM 0 HB3 SER A 46 -11.785 -5.566 -6.723 1.00 0.00 H new ATOM 0 HG SER A 46 -11.122 -7.668 -7.445 1.00 0.00 H new ATOM 662 N CYS A 47 -9.053 -5.630 -4.071 1.00 0.00 N ATOM 663 CA CYS A 47 -8.099 -6.080 -3.065 1.00 0.00 C ATOM 664 C CYS A 47 -7.425 -7.379 -3.495 1.00 0.00 C ATOM 665 O CYS A 47 -6.278 -7.645 -3.135 1.00 0.00 O ATOM 666 CB CYS A 47 -8.800 -6.277 -1.719 1.00 0.00 C ATOM 667 SG CYS A 47 -9.768 -4.836 -1.166 1.00 0.00 S ATOM 0 H CYS A 47 -10.010 -5.536 -3.731 1.00 0.00 H new ATOM 0 HA CYS A 47 -7.332 -5.312 -2.959 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -9.462 -7.140 -1.789 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -8.051 -6.510 -0.962 1.00 0.00 H new ATOM 0 HG CYS A 47 -10.574 -4.465 -2.116 1.00 0.00 H new ATOM 672 N ASP A 48 -8.145 -8.184 -4.268 1.00 0.00 N ATOM 673 CA ASP A 48 -7.618 -9.456 -4.750 1.00 0.00 C ATOM 674 C ASP A 48 -6.443 -9.233 -5.697 1.00 0.00 C ATOM 675 O ASP A 48 -5.665 -10.149 -5.961 1.00 0.00 O ATOM 676 CB ASP A 48 -8.715 -10.252 -5.458 1.00 0.00 C ATOM 677 CG ASP A 48 -8.178 -11.492 -6.146 1.00 0.00 C ATOM 678 OD1 ASP A 48 -7.739 -12.420 -5.436 1.00 0.00 O ATOM 679 OD2 ASP A 48 -8.197 -11.533 -7.394 1.00 0.00 O ATOM 0 H ASP A 48 -9.096 -7.979 -4.575 1.00 0.00 H new ATOM 0 HA ASP A 48 -7.266 -10.024 -3.889 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -9.475 -10.543 -4.732 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -9.205 -9.615 -6.194 1.00 0.00 H new ATOM 684 N GLN A 49 -6.322 -8.010 -6.204 1.00 0.00 N ATOM 685 CA GLN A 49 -5.243 -7.668 -7.123 1.00 0.00 C ATOM 686 C GLN A 49 -4.104 -6.968 -6.389 1.00 0.00 C ATOM 687 O GLN A 49 -3.360 -6.186 -6.980 1.00 0.00 O ATOM 688 CB GLN A 49 -5.766 -6.775 -8.249 1.00 0.00 C ATOM 689 CG GLN A 49 -6.629 -7.512 -9.260 1.00 0.00 C ATOM 690 CD GLN A 49 -7.274 -6.580 -10.267 1.00 0.00 C ATOM 691 OE1 GLN A 49 -6.587 -5.857 -10.990 1.00 0.00 O ATOM 692 NE2 GLN A 49 -8.600 -6.592 -10.319 1.00 0.00 N ATOM 0 H GLN A 49 -6.957 -7.240 -5.994 1.00 0.00 H new ATOM 0 HA GLN A 49 -4.859 -8.593 -7.553 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -6.345 -5.960 -7.815 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -4.919 -6.324 -8.767 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -6.018 -8.244 -9.788 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -7.406 -8.066 -8.733 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -9.129 -7.207 -9.701 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -9.090 -5.986 -10.977 1.00 0.00 H new ATOM 701 N ASN A 50 -3.976 -7.252 -5.097 1.00 0.00 N ATOM 702 CA ASN A 50 -2.928 -6.648 -4.282 1.00 0.00 C ATOM 703 C ASN A 50 -1.689 -7.537 -4.243 1.00 0.00 C ATOM 704 O ASN A 50 -1.777 -8.753 -4.416 1.00 0.00 O ATOM 705 CB ASN A 50 -3.438 -6.402 -2.860 1.00 0.00 C ATOM 706 CG ASN A 50 -2.757 -5.219 -2.199 1.00 0.00 C ATOM 707 OD1 ASN A 50 -2.657 -4.140 -2.783 1.00 0.00 O ATOM 708 ND2 ASN A 50 -2.285 -5.418 -0.974 1.00 0.00 N ATOM 0 H ASN A 50 -4.585 -7.896 -4.592 1.00 0.00 H new ATOM 0 HA ASN A 50 -2.655 -5.694 -4.734 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -4.514 -6.230 -2.887 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -3.273 -7.296 -2.258 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -1.817 -4.659 -0.478 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -2.391 -6.330 -0.529 1.00 0.00 H new ATOM 715 N THR A 51 -0.533 -6.922 -4.014 1.00 0.00 N ATOM 716 CA THR A 51 0.725 -7.655 -3.952 1.00 0.00 C ATOM 717 C THR A 51 1.042 -8.085 -2.525 1.00 0.00 C ATOM 718 O THR A 51 1.791 -9.036 -2.304 1.00 0.00 O ATOM 719 CB THR A 51 1.894 -6.812 -4.494 1.00 0.00 C ATOM 720 OG1 THR A 51 2.084 -5.654 -3.674 1.00 0.00 O ATOM 721 CG2 THR A 51 1.634 -6.385 -5.931 1.00 0.00 C ATOM 0 H THR A 51 -0.442 -5.917 -3.868 1.00 0.00 H new ATOM 0 HA THR A 51 0.605 -8.540 -4.577 1.00 0.00 H new ATOM 0 HB THR A 51 2.795 -7.425 -4.472 1.00 0.00 H new ATOM 0 HG1 THR A 51 2.991 -5.306 -3.805 1.00 0.00 H new ATOM 0 HG21 THR A 51 2.474 -5.791 -6.292 1.00 0.00 H new ATOM 0 HG22 THR A 51 1.519 -7.269 -6.558 1.00 0.00 H new ATOM 0 HG23 THR A 51 0.723 -5.789 -5.974 1.00 0.00 H new ATOM 729 N ASP A 52 0.465 -7.379 -1.558 1.00 0.00 N ATOM 730 CA ASP A 52 0.685 -7.689 -0.150 1.00 0.00 C ATOM 731 C ASP A 52 -0.353 -8.686 0.356 1.00 0.00 C ATOM 732 O ASP A 52 -1.529 -8.352 0.502 1.00 0.00 O ATOM 733 CB ASP A 52 0.635 -6.411 0.689 1.00 0.00 C ATOM 734 CG ASP A 52 1.255 -6.595 2.061 1.00 0.00 C ATOM 735 OD1 ASP A 52 1.857 -7.662 2.302 1.00 0.00 O ATOM 736 OD2 ASP A 52 1.140 -5.670 2.892 1.00 0.00 O ATOM 0 H ASP A 52 -0.158 -6.589 -1.724 1.00 0.00 H new ATOM 0 HA ASP A 52 1.673 -8.140 -0.053 1.00 0.00 H new ATOM 0 HB2 ASP A 52 1.157 -5.613 0.162 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -0.402 -6.094 0.801 1.00 0.00 H new ATOM 741 N VAL A 53 0.089 -9.911 0.619 1.00 0.00 N ATOM 742 CA VAL A 53 -0.802 -10.957 1.108 1.00 0.00 C ATOM 743 C VAL A 53 -1.520 -10.517 2.379 1.00 0.00 C ATOM 744 O VAL A 53 -2.604 -11.008 2.692 1.00 0.00 O ATOM 745 CB VAL A 53 -0.034 -12.261 1.392 1.00 0.00 C ATOM 746 CG1 VAL A 53 0.652 -12.762 0.129 1.00 0.00 C ATOM 747 CG2 VAL A 53 0.977 -12.052 2.509 1.00 0.00 C ATOM 0 H VAL A 53 1.059 -10.204 0.502 1.00 0.00 H new ATOM 0 HA VAL A 53 -1.536 -11.140 0.323 1.00 0.00 H new ATOM 0 HB VAL A 53 -0.747 -13.019 1.716 1.00 0.00 H new ATOM 0 HG11 VAL A 53 1.190 -13.684 0.349 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -0.096 -12.953 -0.640 1.00 0.00 H new ATOM 0 HG13 VAL A 53 1.354 -12.008 -0.227 1.00 0.00 H new ATOM 0 HG21 VAL A 53 1.510 -12.984 2.696 1.00 0.00 H new ATOM 0 HG22 VAL A 53 1.688 -11.279 2.216 1.00 0.00 H new ATOM 0 HG23 VAL A 53 0.458 -11.743 3.416 1.00 0.00 H new ATOM 757 N GLN A 54 -0.909 -9.588 3.107 1.00 0.00 N ATOM 758 CA GLN A 54 -1.491 -9.082 4.344 1.00 0.00 C ATOM 759 C GLN A 54 -2.772 -8.303 4.064 1.00 0.00 C ATOM 760 O GLN A 54 -3.621 -8.150 4.942 1.00 0.00 O ATOM 761 CB GLN A 54 -0.487 -8.190 5.077 1.00 0.00 C ATOM 762 CG GLN A 54 0.881 -8.829 5.251 1.00 0.00 C ATOM 763 CD GLN A 54 1.575 -8.385 6.524 1.00 0.00 C ATOM 764 OE1 GLN A 54 1.108 -7.479 7.216 1.00 0.00 O ATOM 765 NE2 GLN A 54 2.696 -9.022 6.841 1.00 0.00 N ATOM 0 H GLN A 54 -0.011 -9.171 2.861 1.00 0.00 H new ATOM 0 HA GLN A 54 -1.737 -9.935 4.976 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -0.375 -7.255 4.527 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -0.888 -7.936 6.058 1.00 0.00 H new ATOM 0 HG2 GLN A 54 0.773 -9.914 5.260 1.00 0.00 H new ATOM 0 HG3 GLN A 54 1.507 -8.578 4.394 1.00 0.00 H new ATOM 0 HE21 GLN A 54 3.047 -9.767 6.239 1.00 0.00 H new ATOM 0 HE22 GLN A 54 3.206 -8.767 7.687 1.00 0.00 H new ATOM 774 N TYR A 55 -2.904 -7.812 2.837 1.00 0.00 N ATOM 775 CA TYR A 55 -4.080 -7.047 2.443 1.00 0.00 C ATOM 776 C TYR A 55 -4.442 -7.315 0.985 1.00 0.00 C ATOM 777 O TYR A 55 -4.579 -6.389 0.187 1.00 0.00 O ATOM 778 CB TYR A 55 -3.835 -5.551 2.652 1.00 0.00 C ATOM 779 CG TYR A 55 -3.529 -5.182 4.086 1.00 0.00 C ATOM 780 CD1 TYR A 55 -2.241 -5.296 4.593 1.00 0.00 C ATOM 781 CD2 TYR A 55 -4.529 -4.721 4.933 1.00 0.00 C ATOM 782 CE1 TYR A 55 -1.957 -4.960 5.903 1.00 0.00 C ATOM 783 CE2 TYR A 55 -4.254 -4.382 6.244 1.00 0.00 C ATOM 784 CZ TYR A 55 -2.966 -4.504 6.724 1.00 0.00 C ATOM 785 OH TYR A 55 -2.689 -4.169 8.029 1.00 0.00 O ATOM 0 H TYR A 55 -2.211 -7.930 2.098 1.00 0.00 H new ATOM 0 HA TYR A 55 -4.914 -7.363 3.070 1.00 0.00 H new ATOM 0 HB2 TYR A 55 -3.005 -5.235 2.020 1.00 0.00 H new ATOM 0 HB3 TYR A 55 -4.715 -4.998 2.323 1.00 0.00 H new ATOM 0 HD1 TYR A 55 -1.448 -5.653 3.953 1.00 0.00 H new ATOM 0 HD2 TYR A 55 -5.538 -4.626 4.561 1.00 0.00 H new ATOM 0 HE1 TYR A 55 -0.950 -5.054 6.282 1.00 0.00 H new ATOM 0 HE2 TYR A 55 -5.042 -4.024 6.889 1.00 0.00 H new ATOM 0 HH TYR A 55 -3.510 -3.865 8.470 1.00 0.00 H new ATOM 795 N ASN A 56 -4.595 -8.591 0.646 1.00 0.00 N ATOM 796 CA ASN A 56 -4.941 -8.984 -0.715 1.00 0.00 C ATOM 797 C ASN A 56 -6.352 -9.561 -0.773 1.00 0.00 C ATOM 798 O ASN A 56 -6.690 -10.310 -1.690 1.00 0.00 O ATOM 799 CB ASN A 56 -3.936 -10.010 -1.243 1.00 0.00 C ATOM 800 CG ASN A 56 -4.279 -11.426 -0.821 1.00 0.00 C ATOM 801 OD1 ASN A 56 -4.869 -12.188 -1.586 1.00 0.00 O ATOM 802 ND2 ASN A 56 -3.911 -11.783 0.404 1.00 0.00 N ATOM 0 H ASN A 56 -4.485 -9.370 1.295 1.00 0.00 H new ATOM 0 HA ASN A 56 -4.906 -8.094 -1.343 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -3.904 -9.956 -2.331 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -2.939 -9.757 -0.881 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -4.116 -12.722 0.745 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -3.423 -11.118 1.004 1.00 0.00 H new ATOM 809 N ARG A 57 -7.171 -9.206 0.211 1.00 0.00 N ATOM 810 CA ARG A 57 -8.546 -9.689 0.273 1.00 0.00 C ATOM 811 C ARG A 57 -9.516 -8.536 0.512 1.00 0.00 C ATOM 812 O ARG A 57 -9.137 -7.490 1.039 1.00 0.00 O ATOM 813 CB ARG A 57 -8.693 -10.732 1.382 1.00 0.00 C ATOM 814 CG ARG A 57 -7.781 -11.936 1.211 1.00 0.00 C ATOM 815 CD ARG A 57 -8.570 -13.185 0.850 1.00 0.00 C ATOM 816 NE ARG A 57 -7.723 -14.374 0.806 1.00 0.00 N ATOM 817 CZ ARG A 57 -8.067 -15.499 0.189 1.00 0.00 C ATOM 818 NH1 ARG A 57 -9.235 -15.588 -0.432 1.00 0.00 N ATOM 819 NH2 ARG A 57 -7.242 -16.538 0.193 1.00 0.00 N ATOM 0 H ARG A 57 -6.907 -8.586 0.976 1.00 0.00 H new ATOM 0 HA ARG A 57 -8.786 -10.151 -0.685 1.00 0.00 H new ATOM 0 HB2 ARG A 57 -8.483 -10.261 2.342 1.00 0.00 H new ATOM 0 HB3 ARG A 57 -9.728 -11.072 1.414 1.00 0.00 H new ATOM 0 HG2 ARG A 57 -7.047 -11.730 0.432 1.00 0.00 H new ATOM 0 HG3 ARG A 57 -7.227 -12.108 2.134 1.00 0.00 H new ATOM 0 HD2 ARG A 57 -9.366 -13.334 1.579 1.00 0.00 H new ATOM 0 HD3 ARG A 57 -9.048 -13.044 -0.120 1.00 0.00 H new ATOM 0 HE ARG A 57 -6.818 -14.339 1.275 1.00 0.00 H new ATOM 0 HH11 ARG A 57 -9.872 -14.791 -0.437 1.00 0.00 H new ATOM 0 HH12 ARG A 57 -9.497 -16.453 -0.905 1.00 0.00 H new ATOM 0 HH21 ARG A 57 -6.343 -16.473 0.670 1.00 0.00 H new ATOM 0 HH22 ARG A 57 -7.507 -17.401 -0.281 1.00 0.00 H new ATOM 833 N CYS A 58 -10.770 -8.735 0.120 1.00 0.00 N ATOM 834 CA CYS A 58 -11.796 -7.713 0.289 1.00 0.00 C ATOM 835 C CYS A 58 -12.403 -7.778 1.688 1.00 0.00 C ATOM 836 O CYS A 58 -13.318 -7.022 2.015 1.00 0.00 O ATOM 837 CB CYS A 58 -12.894 -7.883 -0.763 1.00 0.00 C ATOM 838 SG CYS A 58 -12.450 -7.244 -2.410 1.00 0.00 S ATOM 0 H CYS A 58 -11.100 -9.595 -0.317 1.00 0.00 H new ATOM 0 HA CYS A 58 -11.326 -6.738 0.160 1.00 0.00 H new ATOM 0 HB2 CYS A 58 -13.139 -8.942 -0.850 1.00 0.00 H new ATOM 0 HB3 CYS A 58 -13.795 -7.375 -0.418 1.00 0.00 H new ATOM 0 HG CYS A 58 -11.509 -6.355 -2.291 1.00 0.00 H new ATOM 843 N ASP A 59 -11.887 -8.686 2.509 1.00 0.00 N ATOM 844 CA ASP A 59 -12.376 -8.850 3.873 1.00 0.00 C ATOM 845 C ASP A 59 -11.407 -8.230 4.875 1.00 0.00 C ATOM 846 O ASP A 59 -11.797 -7.863 5.984 1.00 0.00 O ATOM 847 CB ASP A 59 -12.579 -10.332 4.190 1.00 0.00 C ATOM 848 CG ASP A 59 -13.638 -10.557 5.251 1.00 0.00 C ATOM 849 OD1 ASP A 59 -14.504 -9.673 5.423 1.00 0.00 O ATOM 850 OD2 ASP A 59 -13.603 -11.618 5.909 1.00 0.00 O ATOM 0 H ASP A 59 -11.130 -9.320 2.254 1.00 0.00 H new ATOM 0 HA ASP A 59 -13.333 -8.335 3.954 1.00 0.00 H new ATOM 0 HB2 ASP A 59 -12.863 -10.860 3.280 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -11.635 -10.761 4.526 1.00 0.00 H new ATOM 855 N ILE A 60 -10.144 -8.119 4.479 1.00 0.00 N ATOM 856 CA ILE A 60 -9.120 -7.545 5.343 1.00 0.00 C ATOM 857 C ILE A 60 -9.369 -6.059 5.578 1.00 0.00 C ATOM 858 O ILE A 60 -9.617 -5.291 4.648 1.00 0.00 O ATOM 859 CB ILE A 60 -7.712 -7.730 4.747 1.00 0.00 C ATOM 860 CG1 ILE A 60 -7.399 -9.217 4.572 1.00 0.00 C ATOM 861 CG2 ILE A 60 -6.670 -7.064 5.633 1.00 0.00 C ATOM 862 CD1 ILE A 60 -6.308 -9.490 3.560 1.00 0.00 C ATOM 0 H ILE A 60 -9.805 -8.419 3.565 1.00 0.00 H new ATOM 0 HA ILE A 60 -9.176 -8.075 6.294 1.00 0.00 H new ATOM 0 HB ILE A 60 -7.684 -7.255 3.766 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -7.103 -9.633 5.535 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -8.306 -9.737 4.265 1.00 0.00 H new ATOM 0 HG21 ILE A 60 -5.680 -7.203 5.198 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -6.886 -5.998 5.710 1.00 0.00 H new ATOM 0 HG23 ILE A 60 -6.697 -7.512 6.626 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -6.139 -10.564 3.488 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -6.610 -9.104 2.586 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -5.388 -8.998 3.876 1.00 0.00 H new ATOM 874 N PRO A 61 -9.301 -5.642 6.851 1.00 0.00 N ATOM 875 CA PRO A 61 -9.514 -4.244 7.238 1.00 0.00 C ATOM 876 C PRO A 61 -8.380 -3.335 6.776 1.00 0.00 C ATOM 877 O PRO A 61 -7.301 -3.807 6.419 1.00 0.00 O ATOM 878 CB PRO A 61 -9.562 -4.304 8.767 1.00 0.00 C ATOM 879 CG PRO A 61 -8.779 -5.519 9.124 1.00 0.00 C ATOM 880 CD PRO A 61 -9.009 -6.502 8.010 1.00 0.00 C ATOM 0 HA PRO A 61 -10.414 -3.828 6.785 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -9.128 -3.409 9.212 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -10.588 -4.374 9.128 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -7.719 -5.285 9.225 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -9.107 -5.928 10.079 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -8.132 -7.126 7.837 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -9.839 -7.173 8.231 1.00 0.00 H new ATOM 888 N GLU A 62 -8.632 -2.030 6.786 1.00 0.00 N ATOM 889 CA GLU A 62 -7.631 -1.056 6.368 1.00 0.00 C ATOM 890 C GLU A 62 -6.564 -0.876 7.443 1.00 0.00 C ATOM 891 O GLU A 62 -6.810 -1.125 8.623 1.00 0.00 O ATOM 892 CB GLU A 62 -8.293 0.289 6.060 1.00 0.00 C ATOM 893 CG GLU A 62 -9.223 0.249 4.859 1.00 0.00 C ATOM 894 CD GLU A 62 -10.147 1.450 4.796 1.00 0.00 C ATOM 895 OE1 GLU A 62 -9.724 2.497 4.264 1.00 0.00 O ATOM 896 OE2 GLU A 62 -11.293 1.342 5.279 1.00 0.00 O ATOM 0 H GLU A 62 -9.520 -1.623 7.079 1.00 0.00 H new ATOM 0 HA GLU A 62 -7.151 -1.432 5.464 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -8.856 0.616 6.934 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -7.517 1.034 5.884 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -8.629 0.204 3.946 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -9.820 -0.662 4.897 1.00 0.00 H new ATOM 903 N GLU A 63 -5.379 -0.442 7.026 1.00 0.00 N ATOM 904 CA GLU A 63 -4.274 -0.230 7.953 1.00 0.00 C ATOM 905 C GLU A 63 -4.487 1.040 8.772 1.00 0.00 C ATOM 906 O GLU A 63 -5.061 2.016 8.289 1.00 0.00 O ATOM 907 CB GLU A 63 -2.949 -0.143 7.192 1.00 0.00 C ATOM 908 CG GLU A 63 -1.727 -0.334 8.074 1.00 0.00 C ATOM 909 CD GLU A 63 -0.454 0.174 7.425 1.00 0.00 C ATOM 910 OE1 GLU A 63 -0.388 0.185 6.178 1.00 0.00 O ATOM 911 OE2 GLU A 63 0.476 0.562 8.163 1.00 0.00 O ATOM 0 H GLU A 63 -5.160 -0.230 6.053 1.00 0.00 H new ATOM 0 HA GLU A 63 -4.238 -1.080 8.635 1.00 0.00 H new ATOM 0 HB2 GLU A 63 -2.941 -0.898 6.406 1.00 0.00 H new ATOM 0 HB3 GLU A 63 -2.884 0.828 6.702 1.00 0.00 H new ATOM 0 HG2 GLU A 63 -1.881 0.186 9.019 1.00 0.00 H new ATOM 0 HG3 GLU A 63 -1.614 -1.393 8.307 1.00 0.00 H new