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 -137:sc= 0.437 USER MOD Set 1.2: A 26 CYS SG : rot 159:sc= 0.536 USER MOD Set 1.3: A 47 CYS SG : rot 52:sc= 0.567 USER MOD Set 1.4: A 58 CYS SG : rot -23:sc= 0.684 USER MOD Set 2.1: A 46 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 49 GLN : amide:sc= -0.965 K(o=-0.96,f=-3.2!) USER MOD Set 3.1: A 33 CYS SG : rot 180:sc= 0 USER MOD Set 3.2: A 35 ASN : amide:sc= -0.265 X(o=-0.26,f=-0.13) USER MOD Single : A 20 GLN : amide:sc= -0.0162 K(o=-0.016,f=-0.91) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.204 X(o=-0.2,f=-0.1) USER MOD Single : A 28 LYS NZ :NH3+ 170:sc=-0.00509 (180deg=-0.147) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 44 ASN : amide:sc= -0.819 K(o=-0.82,f=-2.9!) USER MOD Single : A 50 ASN :FLIP amide:sc= -0.103 F(o=-0.89,f=-0.1) USER MOD Single : A 51 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 GLN : amide:sc= -0.0804 K(o=-0.08,f=-1.1) USER MOD Single : A 55 TYR OH : rot 180:sc= -0.409 USER MOD Single : A 56 ASN : amide:sc= -0.647 X(o=-0.65,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 192 N VAL A 17 2.490 4.119 -2.968 1.00 0.00 N ATOM 193 CA VAL A 17 1.230 4.335 -3.669 1.00 0.00 C ATOM 194 C VAL A 17 0.098 3.546 -3.020 1.00 0.00 C ATOM 195 O VAL A 17 0.329 2.520 -2.382 1.00 0.00 O ATOM 196 CB VAL A 17 1.336 3.933 -5.152 1.00 0.00 C ATOM 197 CG1 VAL A 17 2.173 4.945 -5.920 1.00 0.00 C ATOM 198 CG2 VAL A 17 1.921 2.535 -5.284 1.00 0.00 C ATOM 0 HA VAL A 17 1.011 5.401 -3.604 1.00 0.00 H new ATOM 0 HB VAL A 17 0.334 3.925 -5.582 1.00 0.00 H new ATOM 0 HG11 VAL A 17 2.237 4.645 -6.966 1.00 0.00 H new ATOM 0 HG12 VAL A 17 1.707 5.928 -5.852 1.00 0.00 H new ATOM 0 HG13 VAL A 17 3.175 4.988 -5.493 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.989 2.267 -6.338 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.916 2.513 -4.839 1.00 0.00 H new ATOM 0 HG23 VAL A 17 1.278 1.821 -4.769 1.00 0.00 H new ATOM 208 N TRP A 18 -1.127 4.032 -3.189 1.00 0.00 N ATOM 209 CA TRP A 18 -2.296 3.372 -2.620 1.00 0.00 C ATOM 210 C TRP A 18 -3.394 3.213 -3.666 1.00 0.00 C ATOM 211 O TRP A 18 -3.639 4.117 -4.465 1.00 0.00 O ATOM 212 CB TRP A 18 -2.824 4.166 -1.424 1.00 0.00 C ATOM 213 CG TRP A 18 -1.834 4.283 -0.305 1.00 0.00 C ATOM 214 CD1 TRP A 18 -0.700 5.044 -0.291 1.00 0.00 C ATOM 215 CD2 TRP A 18 -1.889 3.618 0.961 1.00 0.00 C ATOM 216 NE1 TRP A 18 -0.047 4.892 0.908 1.00 0.00 N ATOM 217 CE2 TRP A 18 -0.756 4.023 1.694 1.00 0.00 C ATOM 218 CE3 TRP A 18 -2.786 2.722 1.549 1.00 0.00 C ATOM 219 CZ2 TRP A 18 -0.499 3.560 2.982 1.00 0.00 C ATOM 220 CZ3 TRP A 18 -2.529 2.263 2.827 1.00 0.00 C ATOM 221 CH2 TRP A 18 -1.393 2.683 3.532 1.00 0.00 C ATOM 0 H TRP A 18 -1.336 4.880 -3.715 1.00 0.00 H new ATOM 0 HA TRP A 18 -1.995 2.380 -2.283 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -3.106 5.165 -1.756 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -3.729 3.687 -1.050 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -0.366 5.673 -1.103 1.00 0.00 H new ATOM 0 HE1 TRP A 18 0.825 5.352 1.170 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -3.665 2.394 1.014 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 0.376 3.882 3.528 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -3.215 1.569 3.290 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -1.220 2.307 4.529 1.00 0.00 H new ATOM 232 N VAL A 19 -4.054 2.059 -3.654 1.00 0.00 N ATOM 233 CA VAL A 19 -5.128 1.783 -4.601 1.00 0.00 C ATOM 234 C VAL A 19 -6.429 1.457 -3.877 1.00 0.00 C ATOM 235 O VAL A 19 -6.455 0.622 -2.974 1.00 0.00 O ATOM 236 CB VAL A 19 -4.766 0.613 -5.535 1.00 0.00 C ATOM 237 CG1 VAL A 19 -3.736 1.052 -6.566 1.00 0.00 C ATOM 238 CG2 VAL A 19 -4.255 -0.572 -4.730 1.00 0.00 C ATOM 0 H VAL A 19 -3.864 1.300 -2.999 1.00 0.00 H new ATOM 0 HA VAL A 19 -5.264 2.685 -5.197 1.00 0.00 H new ATOM 0 HB VAL A 19 -5.666 0.302 -6.065 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -3.492 0.213 -7.217 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -4.144 1.868 -7.163 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -2.833 1.390 -6.057 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -4.004 -1.390 -5.406 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -3.367 -0.277 -4.172 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -5.028 -0.900 -4.035 1.00 0.00 H new ATOM 248 N GLN A 20 -7.507 2.121 -4.281 1.00 0.00 N ATOM 249 CA GLN A 20 -8.813 1.902 -3.669 1.00 0.00 C ATOM 250 C GLN A 20 -9.580 0.806 -4.403 1.00 0.00 C ATOM 251 O GLN A 20 -9.649 0.799 -5.632 1.00 0.00 O ATOM 252 CB GLN A 20 -9.625 3.198 -3.670 1.00 0.00 C ATOM 253 CG GLN A 20 -10.817 3.170 -2.728 1.00 0.00 C ATOM 254 CD GLN A 20 -11.773 4.322 -2.962 1.00 0.00 C ATOM 255 OE1 GLN A 20 -11.959 4.770 -4.094 1.00 0.00 O ATOM 256 NE2 GLN A 20 -12.388 4.810 -1.890 1.00 0.00 N ATOM 0 H GLN A 20 -7.502 2.815 -5.029 1.00 0.00 H new ATOM 0 HA GLN A 20 -8.655 1.583 -2.639 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -8.973 4.026 -3.392 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -9.977 3.395 -4.682 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -11.352 2.228 -2.853 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -10.462 3.201 -1.698 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -12.205 4.409 -0.970 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -13.043 5.586 -1.987 1.00 0.00 H new ATOM 265 N CYS A 21 -10.155 -0.118 -3.641 1.00 0.00 N ATOM 266 CA CYS A 21 -10.917 -1.219 -4.217 1.00 0.00 C ATOM 267 C CYS A 21 -11.980 -0.699 -5.181 1.00 0.00 C ATOM 268 O CYS A 21 -12.391 0.458 -5.102 1.00 0.00 O ATOM 269 CB CYS A 21 -11.576 -2.045 -3.111 1.00 0.00 C ATOM 270 SG CYS A 21 -12.125 -3.698 -3.644 1.00 0.00 S ATOM 0 H CYS A 21 -10.108 -0.126 -2.622 1.00 0.00 H new ATOM 0 HA CYS A 21 -10.227 -1.854 -4.773 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -10.872 -2.156 -2.287 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -12.435 -1.496 -2.725 1.00 0.00 H new ATOM 0 HG CYS A 21 -13.303 -3.944 -3.151 1.00 0.00 H new ATOM 275 N SER A 22 -12.420 -1.564 -6.090 1.00 0.00 N ATOM 276 CA SER A 22 -13.432 -1.192 -7.071 1.00 0.00 C ATOM 277 C SER A 22 -14.835 -1.366 -6.498 1.00 0.00 C ATOM 278 O SER A 22 -15.781 -0.706 -6.928 1.00 0.00 O ATOM 279 CB SER A 22 -13.278 -2.035 -8.338 1.00 0.00 C ATOM 280 OG SER A 22 -14.466 -2.015 -9.112 1.00 0.00 O ATOM 0 H SER A 22 -12.091 -2.527 -6.167 1.00 0.00 H new ATOM 0 HA SER A 22 -13.289 -0.141 -7.323 1.00 0.00 H new ATOM 0 HB2 SER A 22 -12.447 -1.656 -8.932 1.00 0.00 H new ATOM 0 HB3 SER A 22 -13.034 -3.062 -8.068 1.00 0.00 H new ATOM 0 HG SER A 22 -14.341 -2.560 -9.917 1.00 0.00 H new ATOM 286 N PHE A 23 -14.962 -2.260 -5.523 1.00 0.00 N ATOM 287 CA PHE A 23 -16.249 -2.523 -4.889 1.00 0.00 C ATOM 288 C PHE A 23 -16.605 -1.417 -3.901 1.00 0.00 C ATOM 289 O PHE A 23 -15.743 -0.849 -3.228 1.00 0.00 O ATOM 290 CB PHE A 23 -16.221 -3.874 -4.172 1.00 0.00 C ATOM 291 CG PHE A 23 -15.998 -5.038 -5.095 1.00 0.00 C ATOM 292 CD1 PHE A 23 -16.924 -5.347 -6.078 1.00 0.00 C ATOM 293 CD2 PHE A 23 -14.862 -5.823 -4.979 1.00 0.00 C ATOM 294 CE1 PHE A 23 -16.722 -6.418 -6.927 1.00 0.00 C ATOM 295 CE2 PHE A 23 -14.654 -6.895 -5.826 1.00 0.00 C ATOM 296 CZ PHE A 23 -15.585 -7.193 -6.802 1.00 0.00 C ATOM 0 H PHE A 23 -14.189 -2.815 -5.155 1.00 0.00 H new ATOM 0 HA PHE A 23 -17.011 -2.548 -5.668 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -15.432 -3.861 -3.420 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -17.164 -4.015 -3.643 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -17.814 -4.744 -6.182 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -14.131 -5.594 -4.218 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -17.453 -6.649 -7.688 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -13.764 -7.499 -5.725 1.00 0.00 H new ATOM 0 HZ PHE A 23 -15.425 -8.030 -7.466 1.00 0.00 H new ATOM 306 N PRO A 24 -17.905 -1.102 -3.809 1.00 0.00 N ATOM 307 CA PRO A 24 -18.406 -0.062 -2.906 1.00 0.00 C ATOM 308 C PRO A 24 -18.300 -0.467 -1.439 1.00 0.00 C ATOM 309 O PRO A 24 -17.810 0.296 -0.609 1.00 0.00 O ATOM 310 CB PRO A 24 -19.874 0.087 -3.315 1.00 0.00 C ATOM 311 CG PRO A 24 -20.235 -1.229 -3.913 1.00 0.00 C ATOM 312 CD PRO A 24 -18.987 -1.737 -4.580 1.00 0.00 C ATOM 0 HA PRO A 24 -17.831 0.860 -2.988 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -20.503 0.317 -2.455 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -20.005 0.897 -4.032 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -20.579 -1.924 -3.147 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -21.046 -1.121 -4.633 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -18.924 -2.824 -4.540 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -18.950 -1.454 -5.632 1.00 0.00 H new ATOM 320 N ASN A 25 -18.764 -1.673 -1.129 1.00 0.00 N ATOM 321 CA ASN A 25 -18.721 -2.180 0.238 1.00 0.00 C ATOM 322 C ASN A 25 -17.294 -2.171 0.777 1.00 0.00 C ATOM 323 O ASN A 25 -17.076 -2.119 1.988 1.00 0.00 O ATOM 324 CB ASN A 25 -19.292 -3.598 0.297 1.00 0.00 C ATOM 325 CG ASN A 25 -18.428 -4.600 -0.446 1.00 0.00 C ATOM 326 OD1 ASN A 25 -17.520 -5.200 0.130 1.00 0.00 O ATOM 327 ND2 ASN A 25 -18.708 -4.785 -1.730 1.00 0.00 N ATOM 0 H ASN A 25 -19.174 -2.317 -1.805 1.00 0.00 H new ATOM 0 HA ASN A 25 -19.330 -1.525 0.861 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -19.387 -3.906 1.338 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -20.295 -3.601 -0.129 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -18.161 -5.447 -2.281 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -19.470 -4.266 -2.166 1.00 0.00 H new ATOM 334 N CYS A 26 -16.324 -2.223 -0.130 1.00 0.00 N ATOM 335 CA CYS A 26 -14.917 -2.221 0.252 1.00 0.00 C ATOM 336 C CYS A 26 -14.395 -0.794 0.398 1.00 0.00 C ATOM 337 O CYS A 26 -14.214 -0.299 1.509 1.00 0.00 O ATOM 338 CB CYS A 26 -14.084 -2.977 -0.784 1.00 0.00 C ATOM 339 SG CYS A 26 -13.476 -4.596 -0.212 1.00 0.00 S ATOM 0 H CYS A 26 -16.487 -2.267 -1.136 1.00 0.00 H new ATOM 0 HA CYS A 26 -14.827 -2.722 1.216 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -14.685 -3.123 -1.681 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -13.231 -2.361 -1.069 1.00 0.00 H new ATOM 0 HG CYS A 26 -13.184 -5.337 -1.239 1.00 0.00 H new ATOM 344 N GLY A 27 -14.155 -0.139 -0.734 1.00 0.00 N ATOM 345 CA GLY A 27 -13.657 1.223 -0.711 1.00 0.00 C ATOM 346 C GLY A 27 -12.434 1.379 0.171 1.00 0.00 C ATOM 347 O GLY A 27 -12.184 2.455 0.715 1.00 0.00 O ATOM 0 H GLY A 27 -14.297 -0.528 -1.666 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -13.411 1.534 -1.726 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -14.444 1.888 -0.356 1.00 0.00 H new ATOM 351 N LYS A 28 -11.670 0.301 0.316 1.00 0.00 N ATOM 352 CA LYS A 28 -10.467 0.321 1.139 1.00 0.00 C ATOM 353 C LYS A 28 -9.235 0.631 0.295 1.00 0.00 C ATOM 354 O LYS A 28 -9.150 0.230 -0.866 1.00 0.00 O ATOM 355 CB LYS A 28 -10.287 -1.023 1.848 1.00 0.00 C ATOM 356 CG LYS A 28 -11.423 -1.367 2.797 1.00 0.00 C ATOM 357 CD LYS A 28 -11.182 -2.694 3.498 1.00 0.00 C ATOM 358 CE LYS A 28 -12.256 -2.980 4.535 1.00 0.00 C ATOM 359 NZ LYS A 28 -13.617 -3.007 3.931 1.00 0.00 N ATOM 0 H LYS A 28 -11.863 -0.598 -0.126 1.00 0.00 H new ATOM 0 HA LYS A 28 -10.581 1.107 1.886 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -10.199 -1.810 1.099 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -9.351 -1.008 2.406 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -11.530 -0.576 3.540 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -12.360 -1.412 2.243 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -11.163 -3.497 2.762 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -10.204 -2.680 3.980 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -12.052 -3.938 5.014 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -12.220 -2.219 5.315 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -14.299 -3.369 4.628 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -13.890 -2.044 3.647 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -13.614 -3.627 3.096 1.00 0.00 H new ATOM 373 N TRP A 29 -8.284 1.345 0.886 1.00 0.00 N ATOM 374 CA TRP A 29 -7.055 1.707 0.187 1.00 0.00 C ATOM 375 C TRP A 29 -5.944 0.707 0.486 1.00 0.00 C ATOM 376 O TRP A 29 -5.316 0.761 1.544 1.00 0.00 O ATOM 377 CB TRP A 29 -6.613 3.115 0.588 1.00 0.00 C ATOM 378 CG TRP A 29 -7.439 4.198 -0.038 1.00 0.00 C ATOM 379 CD1 TRP A 29 -8.502 4.846 0.523 1.00 0.00 C ATOM 380 CD2 TRP A 29 -7.270 4.757 -1.346 1.00 0.00 C ATOM 381 NE1 TRP A 29 -9.004 5.774 -0.357 1.00 0.00 N ATOM 382 CE2 TRP A 29 -8.266 5.739 -1.510 1.00 0.00 C ATOM 383 CE3 TRP A 29 -6.374 4.524 -2.392 1.00 0.00 C ATOM 384 CZ2 TRP A 29 -8.388 6.486 -2.679 1.00 0.00 C ATOM 385 CZ3 TRP A 29 -6.497 5.266 -3.552 1.00 0.00 C ATOM 386 CH2 TRP A 29 -7.498 6.237 -3.687 1.00 0.00 C ATOM 0 H TRP A 29 -8.339 1.685 1.846 1.00 0.00 H new ATOM 0 HA TRP A 29 -7.256 1.688 -0.884 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -6.665 3.209 1.673 1.00 0.00 H new ATOM 0 HB3 TRP A 29 -5.570 3.255 0.306 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -8.891 4.657 1.513 1.00 0.00 H new ATOM 0 HE1 TRP A 29 -9.798 6.389 -0.180 1.00 0.00 H new ATOM 0 HE3 TRP A 29 -5.599 3.778 -2.296 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 -9.158 7.235 -2.786 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 -5.810 5.094 -4.368 1.00 0.00 H new ATOM 0 HH2 TRP A 29 -7.568 6.800 -4.606 1.00 0.00 H new ATOM 397 N ARG A 30 -5.706 -0.205 -0.451 1.00 0.00 N ATOM 398 CA ARG A 30 -4.670 -1.218 -0.286 1.00 0.00 C ATOM 399 C ARG A 30 -3.297 -0.655 -0.641 1.00 0.00 C ATOM 400 O ARG A 30 -3.188 0.300 -1.411 1.00 0.00 O ATOM 401 CB ARG A 30 -4.975 -2.436 -1.159 1.00 0.00 C ATOM 402 CG ARG A 30 -6.341 -3.048 -0.895 1.00 0.00 C ATOM 403 CD ARG A 30 -6.336 -3.901 0.364 1.00 0.00 C ATOM 404 NE ARG A 30 -6.853 -3.172 1.520 1.00 0.00 N ATOM 405 CZ ARG A 30 -7.321 -3.765 2.613 1.00 0.00 C ATOM 406 NH1 ARG A 30 -7.337 -5.088 2.698 1.00 0.00 N ATOM 407 NH2 ARG A 30 -7.774 -3.034 3.623 1.00 0.00 N ATOM 0 H ARG A 30 -6.216 -0.263 -1.332 1.00 0.00 H new ATOM 0 HA ARG A 30 -4.659 -1.523 0.760 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -4.913 -2.145 -2.208 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -4.209 -3.193 -0.992 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -7.083 -2.256 -0.796 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -6.638 -3.658 -1.748 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -6.939 -4.794 0.199 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -5.320 -4.236 0.571 1.00 0.00 H new ATOM 0 HE ARG A 30 -6.855 -2.153 1.486 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -6.989 -5.653 1.923 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -7.697 -5.541 3.538 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -7.763 -2.016 3.561 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -8.133 -3.490 4.462 1.00 0.00 H new ATOM 421 N ARG A 31 -2.254 -1.252 -0.075 1.00 0.00 N ATOM 422 CA ARG A 31 -0.889 -0.809 -0.331 1.00 0.00 C ATOM 423 C ARG A 31 -0.267 -1.598 -1.479 1.00 0.00 C ATOM 424 O ARG A 31 -0.668 -2.729 -1.759 1.00 0.00 O ATOM 425 CB ARG A 31 -0.035 -0.963 0.929 1.00 0.00 C ATOM 426 CG ARG A 31 -0.489 -0.086 2.084 1.00 0.00 C ATOM 427 CD ARG A 31 0.118 -0.541 3.402 1.00 0.00 C ATOM 428 NE ARG A 31 1.564 -0.340 3.437 1.00 0.00 N ATOM 429 CZ ARG A 31 2.333 -0.714 4.453 1.00 0.00 C ATOM 430 NH1 ARG A 31 1.798 -1.306 5.512 1.00 0.00 N ATOM 431 NH2 ARG A 31 3.642 -0.497 4.411 1.00 0.00 N ATOM 0 H ARG A 31 -2.328 -2.044 0.564 1.00 0.00 H new ATOM 0 HA ARG A 31 -0.923 0.243 -0.613 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -0.055 -2.006 1.246 1.00 0.00 H new ATOM 0 HB3 ARG A 31 1.000 -0.723 0.687 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -0.206 0.948 1.890 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -1.576 -0.111 2.155 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -0.344 0.008 4.223 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -0.105 -1.596 3.559 1.00 0.00 H new ATOM 0 HE ARG A 31 2.007 0.112 2.638 1.00 0.00 H new ATOM 0 HH11 ARG A 31 0.793 -1.475 5.548 1.00 0.00 H new ATOM 0 HH12 ARG A 31 2.392 -1.592 6.291 1.00 0.00 H new ATOM 0 HH21 ARG A 31 4.058 -0.043 3.598 1.00 0.00 H new ATOM 0 HH22 ARG A 31 4.232 -0.785 5.192 1.00 0.00 H new ATOM 445 N LEU A 32 0.714 -0.995 -2.142 1.00 0.00 N ATOM 446 CA LEU A 32 1.391 -1.641 -3.261 1.00 0.00 C ATOM 447 C LEU A 32 2.906 -1.536 -3.114 1.00 0.00 C ATOM 448 O LEU A 32 3.407 -0.922 -2.172 1.00 0.00 O ATOM 449 CB LEU A 32 0.951 -1.009 -4.583 1.00 0.00 C ATOM 450 CG LEU A 32 -0.488 -1.292 -5.016 1.00 0.00 C ATOM 451 CD1 LEU A 32 -0.862 -0.440 -6.219 1.00 0.00 C ATOM 452 CD2 LEU A 32 -0.669 -2.770 -5.330 1.00 0.00 C ATOM 0 H LEU A 32 1.058 -0.060 -1.924 1.00 0.00 H new ATOM 0 HA LEU A 32 1.116 -2.696 -3.260 1.00 0.00 H new ATOM 0 HB2 LEU A 32 1.081 0.071 -4.508 1.00 0.00 H new ATOM 0 HB3 LEU A 32 1.621 -1.356 -5.370 1.00 0.00 H new ATOM 0 HG LEU A 32 -1.153 -1.031 -4.192 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -1.889 -0.656 -6.512 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -0.772 0.615 -5.960 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -0.193 -0.668 -7.048 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -1.699 -2.953 -5.636 1.00 0.00 H new ATOM 0 HD22 LEU A 32 0.006 -3.056 -6.137 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -0.444 -3.361 -4.442 1.00 0.00 H new ATOM 464 N CYS A 33 3.628 -2.138 -4.053 1.00 0.00 N ATOM 465 CA CYS A 33 5.087 -2.111 -4.029 1.00 0.00 C ATOM 466 C CYS A 33 5.603 -0.681 -3.906 1.00 0.00 C ATOM 467 O CYS A 33 6.193 -0.308 -2.894 1.00 0.00 O ATOM 468 CB CYS A 33 5.650 -2.763 -5.292 1.00 0.00 C ATOM 469 SG CYS A 33 7.394 -3.226 -5.169 1.00 0.00 S ATOM 0 H CYS A 33 3.228 -2.650 -4.839 1.00 0.00 H new ATOM 0 HA CYS A 33 5.422 -2.674 -3.158 1.00 0.00 H new ATOM 0 HB2 CYS A 33 5.064 -3.653 -5.521 1.00 0.00 H new ATOM 0 HB3 CYS A 33 5.526 -2.076 -6.129 1.00 0.00 H new ATOM 0 HG CYS A 33 7.778 -3.771 -6.285 1.00 0.00 H new ATOM 475 N GLY A 34 5.377 0.115 -4.947 1.00 0.00 N ATOM 476 CA GLY A 34 5.827 1.494 -4.937 1.00 0.00 C ATOM 477 C GLY A 34 5.990 2.062 -6.333 1.00 0.00 C ATOM 478 O GLY A 34 5.802 3.258 -6.550 1.00 0.00 O ATOM 0 H GLY A 34 4.890 -0.171 -5.797 1.00 0.00 H new ATOM 0 HA2 GLY A 34 5.112 2.102 -4.382 1.00 0.00 H new ATOM 0 HA3 GLY A 34 6.778 1.559 -4.409 1.00 0.00 H new ATOM 482 N ASN A 35 6.342 1.201 -7.283 1.00 0.00 N ATOM 483 CA ASN A 35 6.531 1.623 -8.666 1.00 0.00 C ATOM 484 C ASN A 35 5.277 1.358 -9.493 1.00 0.00 C ATOM 485 O ASN A 35 5.349 1.186 -10.710 1.00 0.00 O ATOM 486 CB ASN A 35 7.727 0.896 -9.284 1.00 0.00 C ATOM 487 CG ASN A 35 7.581 -0.613 -9.221 1.00 0.00 C ATOM 488 OD1 ASN A 35 6.989 -1.227 -10.108 1.00 0.00 O ATOM 489 ND2 ASN A 35 8.123 -1.216 -8.169 1.00 0.00 N ATOM 0 H ASN A 35 6.502 0.207 -7.120 1.00 0.00 H new ATOM 0 HA ASN A 35 6.725 2.696 -8.669 1.00 0.00 H new ATOM 0 HB2 ASN A 35 7.839 1.205 -10.323 1.00 0.00 H new ATOM 0 HB3 ASN A 35 8.638 1.192 -8.764 1.00 0.00 H new ATOM 0 HD21 ASN A 35 8.058 -2.229 -8.072 1.00 0.00 H new ATOM 0 HD22 ASN A 35 8.605 -0.666 -7.458 1.00 0.00 H new ATOM 496 N ILE A 36 4.130 1.327 -8.824 1.00 0.00 N ATOM 497 CA ILE A 36 2.860 1.084 -9.498 1.00 0.00 C ATOM 498 C ILE A 36 2.029 2.360 -9.580 1.00 0.00 C ATOM 499 O ILE A 36 1.949 3.124 -8.618 1.00 0.00 O ATOM 500 CB ILE A 36 2.040 -0.003 -8.778 1.00 0.00 C ATOM 501 CG1 ILE A 36 2.857 -1.290 -8.653 1.00 0.00 C ATOM 502 CG2 ILE A 36 0.740 -0.265 -9.523 1.00 0.00 C ATOM 503 CD1 ILE A 36 2.168 -2.368 -7.847 1.00 0.00 C ATOM 0 H ILE A 36 4.053 1.467 -7.817 1.00 0.00 H new ATOM 0 HA ILE A 36 3.097 0.742 -10.505 1.00 0.00 H new ATOM 0 HB ILE A 36 1.797 0.350 -7.776 1.00 0.00 H new ATOM 0 HG12 ILE A 36 3.070 -1.674 -9.651 1.00 0.00 H new ATOM 0 HG13 ILE A 36 3.816 -1.058 -8.190 1.00 0.00 H new ATOM 0 HG21 ILE A 36 0.171 -1.035 -9.002 1.00 0.00 H new ATOM 0 HG22 ILE A 36 0.154 0.653 -9.565 1.00 0.00 H new ATOM 0 HG23 ILE A 36 0.962 -0.600 -10.536 1.00 0.00 H new ATOM 0 HD11 ILE A 36 2.805 -3.251 -7.801 1.00 0.00 H new ATOM 0 HD12 ILE A 36 1.979 -2.003 -6.837 1.00 0.00 H new ATOM 0 HD13 ILE A 36 1.222 -2.628 -8.321 1.00 0.00 H new ATOM 515 N ASP A 37 1.412 2.584 -10.735 1.00 0.00 N ATOM 516 CA ASP A 37 0.584 3.766 -10.944 1.00 0.00 C ATOM 517 C ASP A 37 -0.856 3.373 -11.256 1.00 0.00 C ATOM 518 O ASP A 37 -1.127 2.316 -11.828 1.00 0.00 O ATOM 519 CB ASP A 37 1.151 4.618 -12.080 1.00 0.00 C ATOM 520 CG ASP A 37 1.547 6.008 -11.620 1.00 0.00 C ATOM 521 OD1 ASP A 37 2.098 6.129 -10.507 1.00 0.00 O ATOM 522 OD2 ASP A 37 1.304 6.974 -12.374 1.00 0.00 O ATOM 0 H ASP A 37 1.470 1.962 -11.541 1.00 0.00 H new ATOM 0 HA ASP A 37 0.590 4.351 -10.024 1.00 0.00 H new ATOM 0 HB2 ASP A 37 2.021 4.118 -12.506 1.00 0.00 H new ATOM 0 HB3 ASP A 37 0.409 4.699 -12.875 1.00 0.00 H new ATOM 527 N PRO A 38 -1.804 4.241 -10.872 1.00 0.00 N ATOM 528 CA PRO A 38 -3.232 4.006 -11.101 1.00 0.00 C ATOM 529 C PRO A 38 -3.607 4.099 -12.576 1.00 0.00 C ATOM 530 O PRO A 38 -4.572 3.479 -13.022 1.00 0.00 O ATOM 531 CB PRO A 38 -3.908 5.126 -10.306 1.00 0.00 C ATOM 532 CG PRO A 38 -2.888 6.210 -10.237 1.00 0.00 C ATOM 533 CD PRO A 38 -1.553 5.519 -10.186 1.00 0.00 C ATOM 0 HA PRO A 38 -3.534 3.004 -10.794 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -4.817 5.469 -10.800 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -4.194 4.788 -9.310 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -2.955 6.865 -11.105 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -3.039 6.833 -9.355 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -0.780 6.100 -10.689 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -1.219 5.365 -9.160 1.00 0.00 H new ATOM 541 N SER A 39 -2.836 4.877 -13.329 1.00 0.00 N ATOM 542 CA SER A 39 -3.089 5.054 -14.755 1.00 0.00 C ATOM 543 C SER A 39 -2.914 3.737 -15.505 1.00 0.00 C ATOM 544 O SER A 39 -3.687 3.416 -16.407 1.00 0.00 O ATOM 545 CB SER A 39 -2.148 6.113 -15.334 1.00 0.00 C ATOM 546 OG SER A 39 -2.276 6.193 -16.743 1.00 0.00 O ATOM 0 H SER A 39 -2.031 5.395 -12.976 1.00 0.00 H new ATOM 0 HA SER A 39 -4.119 5.388 -14.878 1.00 0.00 H new ATOM 0 HB2 SER A 39 -2.370 7.083 -14.890 1.00 0.00 H new ATOM 0 HB3 SER A 39 -1.118 5.871 -15.072 1.00 0.00 H new ATOM 0 HG SER A 39 -1.666 6.878 -17.089 1.00 0.00 H new ATOM 552 N VAL A 40 -1.890 2.978 -15.125 1.00 0.00 N ATOM 553 CA VAL A 40 -1.613 1.696 -15.760 1.00 0.00 C ATOM 554 C VAL A 40 -2.458 0.585 -15.148 1.00 0.00 C ATOM 555 O VAL A 40 -2.659 -0.466 -15.758 1.00 0.00 O ATOM 556 CB VAL A 40 -0.124 1.320 -15.638 1.00 0.00 C ATOM 557 CG1 VAL A 40 0.736 2.274 -16.452 1.00 0.00 C ATOM 558 CG2 VAL A 40 0.306 1.314 -14.179 1.00 0.00 C ATOM 0 H VAL A 40 -1.239 3.230 -14.381 1.00 0.00 H new ATOM 0 HA VAL A 40 -1.868 1.803 -16.814 1.00 0.00 H new ATOM 0 HB VAL A 40 0.013 0.315 -16.037 1.00 0.00 H new ATOM 0 HG11 VAL A 40 1.784 1.993 -16.354 1.00 0.00 H new ATOM 0 HG12 VAL A 40 0.443 2.223 -17.501 1.00 0.00 H new ATOM 0 HG13 VAL A 40 0.597 3.291 -16.086 1.00 0.00 H new ATOM 0 HG21 VAL A 40 1.360 1.046 -14.112 1.00 0.00 H new ATOM 0 HG22 VAL A 40 0.155 2.305 -13.751 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -0.289 0.586 -13.627 1.00 0.00 H new ATOM 568 N LEU A 41 -2.952 0.824 -13.938 1.00 0.00 N ATOM 569 CA LEU A 41 -3.778 -0.157 -13.241 1.00 0.00 C ATOM 570 C LEU A 41 -5.182 -0.207 -13.835 1.00 0.00 C ATOM 571 O LEU A 41 -5.674 0.764 -14.410 1.00 0.00 O ATOM 572 CB LEU A 41 -3.854 0.178 -11.751 1.00 0.00 C ATOM 573 CG LEU A 41 -2.606 -0.141 -10.926 1.00 0.00 C ATOM 574 CD1 LEU A 41 -2.581 0.689 -9.652 1.00 0.00 C ATOM 575 CD2 LEU A 41 -2.549 -1.626 -10.598 1.00 0.00 C ATOM 0 H LEU A 41 -2.795 1.688 -13.419 1.00 0.00 H new ATOM 0 HA LEU A 41 -3.317 -1.137 -13.364 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -4.070 1.241 -11.649 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -4.697 -0.362 -11.320 1.00 0.00 H new ATOM 0 HG LEU A 41 -1.727 0.114 -11.519 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -1.686 0.448 -9.078 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -2.574 1.748 -9.908 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -3.465 0.466 -9.055 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -1.655 -1.835 -10.011 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -3.433 -1.906 -10.025 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -2.518 -2.202 -11.523 1.00 0.00 H new ATOM 587 N PRO A 42 -5.843 -1.365 -13.693 1.00 0.00 N ATOM 588 CA PRO A 42 -7.201 -1.569 -14.207 1.00 0.00 C ATOM 589 C PRO A 42 -8.241 -0.767 -13.431 1.00 0.00 C ATOM 590 O PRO A 42 -8.079 -0.512 -12.238 1.00 0.00 O ATOM 591 CB PRO A 42 -7.432 -3.070 -14.014 1.00 0.00 C ATOM 592 CG PRO A 42 -6.525 -3.452 -12.896 1.00 0.00 C ATOM 593 CD PRO A 42 -5.317 -2.564 -13.020 1.00 0.00 C ATOM 0 HA PRO A 42 -7.299 -1.238 -15.241 1.00 0.00 H new ATOM 0 HB2 PRO A 42 -8.473 -3.282 -13.770 1.00 0.00 H new ATOM 0 HB3 PRO A 42 -7.198 -3.627 -14.922 1.00 0.00 H new ATOM 0 HG2 PRO A 42 -7.014 -3.313 -11.932 1.00 0.00 H new ATOM 0 HG3 PRO A 42 -6.245 -4.503 -12.963 1.00 0.00 H new ATOM 0 HD2 PRO A 42 -4.893 -2.324 -12.045 1.00 0.00 H new ATOM 0 HD3 PRO A 42 -4.528 -3.038 -13.603 1.00 0.00 H new ATOM 601 N ASP A 43 -9.308 -0.372 -14.117 1.00 0.00 N ATOM 602 CA ASP A 43 -10.375 0.401 -13.492 1.00 0.00 C ATOM 603 C ASP A 43 -11.183 -0.467 -12.532 1.00 0.00 C ATOM 604 O ASP A 43 -11.776 0.034 -11.577 1.00 0.00 O ATOM 605 CB ASP A 43 -11.295 0.996 -14.559 1.00 0.00 C ATOM 606 CG ASP A 43 -10.612 2.073 -15.377 1.00 0.00 C ATOM 607 OD1 ASP A 43 -9.758 2.793 -14.817 1.00 0.00 O ATOM 608 OD2 ASP A 43 -10.930 2.197 -16.578 1.00 0.00 O ATOM 0 H ASP A 43 -9.457 -0.574 -15.106 1.00 0.00 H new ATOM 0 HA ASP A 43 -9.919 1.212 -12.924 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -11.638 0.202 -15.223 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -12.180 1.414 -14.079 1.00 0.00 H new ATOM 613 N ASN A 44 -11.203 -1.770 -12.793 1.00 0.00 N ATOM 614 CA ASN A 44 -11.940 -2.707 -11.953 1.00 0.00 C ATOM 615 C ASN A 44 -11.005 -3.411 -10.975 1.00 0.00 C ATOM 616 O ASN A 44 -11.196 -4.584 -10.653 1.00 0.00 O ATOM 617 CB ASN A 44 -12.662 -3.741 -12.819 1.00 0.00 C ATOM 618 CG ASN A 44 -11.714 -4.496 -13.730 1.00 0.00 C ATOM 619 OD1 ASN A 44 -10.625 -4.894 -13.318 1.00 0.00 O ATOM 620 ND2 ASN A 44 -12.126 -4.696 -14.977 1.00 0.00 N ATOM 0 H ASN A 44 -10.717 -2.201 -13.580 1.00 0.00 H new ATOM 0 HA ASN A 44 -12.677 -2.143 -11.382 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -13.184 -4.449 -12.175 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -13.419 -3.240 -13.422 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -11.531 -5.198 -15.636 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -13.037 -4.348 -15.275 1.00 0.00 H new ATOM 627 N TRP A 45 -9.995 -2.687 -10.505 1.00 0.00 N ATOM 628 CA TRP A 45 -9.030 -3.243 -9.563 1.00 0.00 C ATOM 629 C TRP A 45 -9.675 -3.483 -8.202 1.00 0.00 C ATOM 630 O TRP A 45 -10.521 -2.706 -7.760 1.00 0.00 O ATOM 631 CB TRP A 45 -7.832 -2.304 -9.415 1.00 0.00 C ATOM 632 CG TRP A 45 -6.724 -2.881 -8.588 1.00 0.00 C ATOM 633 CD1 TRP A 45 -5.576 -3.461 -9.046 1.00 0.00 C ATOM 634 CD2 TRP A 45 -6.659 -2.934 -7.158 1.00 0.00 C ATOM 635 NE1 TRP A 45 -4.802 -3.873 -7.988 1.00 0.00 N ATOM 636 CE2 TRP A 45 -5.444 -3.560 -6.819 1.00 0.00 C ATOM 637 CE3 TRP A 45 -7.509 -2.513 -6.132 1.00 0.00 C ATOM 638 CZ2 TRP A 45 -5.061 -3.774 -5.498 1.00 0.00 C ATOM 639 CZ3 TRP A 45 -7.128 -2.726 -4.821 1.00 0.00 C ATOM 640 CH2 TRP A 45 -5.912 -3.351 -4.513 1.00 0.00 C ATOM 0 H TRP A 45 -9.823 -1.715 -10.761 1.00 0.00 H new ATOM 0 HA TRP A 45 -8.686 -4.200 -9.955 1.00 0.00 H new ATOM 0 HB2 TRP A 45 -7.447 -2.059 -10.405 1.00 0.00 H new ATOM 0 HB3 TRP A 45 -8.165 -1.370 -8.962 1.00 0.00 H new ATOM 0 HD1 TRP A 45 -5.315 -3.579 -10.087 1.00 0.00 H new ATOM 0 HE1 TRP A 45 -3.896 -4.337 -8.061 1.00 0.00 H new ATOM 0 HE3 TRP A 45 -8.447 -2.030 -6.360 1.00 0.00 H new ATOM 0 HZ2 TRP A 45 -4.125 -4.257 -5.259 1.00 0.00 H new ATOM 0 HZ3 TRP A 45 -7.778 -2.406 -4.020 1.00 0.00 H new ATOM 0 HH2 TRP A 45 -5.641 -3.502 -3.478 1.00 0.00 H new ATOM 651 N SER A 46 -9.270 -4.563 -7.542 1.00 0.00 N ATOM 652 CA SER A 46 -9.811 -4.906 -6.232 1.00 0.00 C ATOM 653 C SER A 46 -8.706 -5.383 -5.295 1.00 0.00 C ATOM 654 O SER A 46 -7.544 -5.491 -5.690 1.00 0.00 O ATOM 655 CB SER A 46 -10.883 -5.990 -6.368 1.00 0.00 C ATOM 656 OG SER A 46 -10.502 -6.967 -7.322 1.00 0.00 O ATOM 0 H SER A 46 -8.569 -5.216 -7.893 1.00 0.00 H new ATOM 0 HA SER A 46 -10.262 -4.009 -5.807 1.00 0.00 H new ATOM 0 HB2 SER A 46 -11.048 -6.466 -5.401 1.00 0.00 H new ATOM 0 HB3 SER A 46 -11.828 -5.536 -6.665 1.00 0.00 H new ATOM 0 HG SER A 46 -11.202 -7.649 -7.389 1.00 0.00 H new ATOM 662 N CYS A 47 -9.075 -5.668 -4.051 1.00 0.00 N ATOM 663 CA CYS A 47 -8.117 -6.133 -3.056 1.00 0.00 C ATOM 664 C CYS A 47 -7.433 -7.417 -3.517 1.00 0.00 C ATOM 665 O CYS A 47 -6.278 -7.674 -3.178 1.00 0.00 O ATOM 666 CB CYS A 47 -8.816 -6.368 -1.715 1.00 0.00 C ATOM 667 SG CYS A 47 -9.781 -4.942 -1.120 1.00 0.00 S ATOM 0 H CYS A 47 -10.032 -5.585 -3.708 1.00 0.00 H new ATOM 0 HA CYS A 47 -7.357 -5.362 -2.932 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -9.479 -7.228 -1.809 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -8.066 -6.624 -0.966 1.00 0.00 H new ATOM 0 HG CYS A 47 -10.591 -4.545 -2.056 1.00 0.00 H new ATOM 672 N ASP A 48 -8.155 -8.219 -4.292 1.00 0.00 N ATOM 673 CA ASP A 48 -7.619 -9.476 -4.801 1.00 0.00 C ATOM 674 C ASP A 48 -6.449 -9.224 -5.748 1.00 0.00 C ATOM 675 O ASP A 48 -5.661 -10.126 -6.029 1.00 0.00 O ATOM 676 CB ASP A 48 -8.712 -10.267 -5.521 1.00 0.00 C ATOM 677 CG ASP A 48 -8.202 -11.580 -6.083 1.00 0.00 C ATOM 678 OD1 ASP A 48 -7.584 -11.561 -7.168 1.00 0.00 O ATOM 679 OD2 ASP A 48 -8.420 -12.626 -5.436 1.00 0.00 O ATOM 0 H ASP A 48 -9.113 -8.021 -4.581 1.00 0.00 H new ATOM 0 HA ASP A 48 -7.258 -10.058 -3.953 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -9.530 -10.465 -4.828 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -9.120 -9.663 -6.331 1.00 0.00 H new ATOM 684 N GLN A 49 -6.345 -7.992 -6.236 1.00 0.00 N ATOM 685 CA GLN A 49 -5.273 -7.622 -7.153 1.00 0.00 C ATOM 686 C GLN A 49 -4.157 -6.888 -6.417 1.00 0.00 C ATOM 687 O GLN A 49 -3.461 -6.056 -6.997 1.00 0.00 O ATOM 688 CB GLN A 49 -5.818 -6.746 -8.282 1.00 0.00 C ATOM 689 CG GLN A 49 -6.674 -7.506 -9.282 1.00 0.00 C ATOM 690 CD GLN A 49 -7.330 -6.594 -10.300 1.00 0.00 C ATOM 691 OE1 GLN A 49 -6.652 -5.872 -11.032 1.00 0.00 O ATOM 692 NE2 GLN A 49 -8.656 -6.621 -10.353 1.00 0.00 N ATOM 0 H GLN A 49 -6.989 -7.234 -6.012 1.00 0.00 H new ATOM 0 HA GLN A 49 -4.862 -8.537 -7.580 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -6.409 -5.938 -7.851 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -4.982 -6.284 -8.808 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -6.056 -8.238 -9.801 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -7.445 -8.061 -8.747 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -9.179 -7.234 -9.728 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -9.152 -6.028 -11.019 1.00 0.00 H new ATOM 701 N ASN A 50 -3.992 -7.203 -5.136 1.00 0.00 N ATOM 702 CA ASN A 50 -2.960 -6.572 -4.321 1.00 0.00 C ATOM 703 C ASN A 50 -1.697 -7.427 -4.285 1.00 0.00 C ATOM 704 O ASN A 50 -1.744 -8.635 -4.516 1.00 0.00 O ATOM 705 CB ASN A 50 -3.475 -6.343 -2.898 1.00 0.00 C ATOM 706 CG ASN A 50 -2.818 -5.150 -2.231 1.00 0.00 C ATOM 707 OD1 ASN A 50 -2.343 -5.344 -1.006 1.00 0.00 O flip ATOM 708 ND2 ASN A 50 -2.740 -4.067 -2.810 1.00 0.00 N flip ATOM 0 H ASN A 50 -4.559 -7.891 -4.640 1.00 0.00 H new ATOM 0 HA ASN A 50 -2.714 -5.610 -4.771 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -4.554 -6.192 -2.925 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -3.293 -7.236 -2.300 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -3.119 -3.964 -3.751 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -2.296 -3.273 -2.349 1.00 0.00 H new ATOM 715 N THR A 51 -0.567 -6.790 -3.994 1.00 0.00 N ATOM 716 CA THR A 51 0.710 -7.490 -3.929 1.00 0.00 C ATOM 717 C THR A 51 1.033 -7.911 -2.500 1.00 0.00 C ATOM 718 O THR A 51 1.820 -8.831 -2.277 1.00 0.00 O ATOM 719 CB THR A 51 1.859 -6.616 -4.467 1.00 0.00 C ATOM 720 OG1 THR A 51 2.169 -5.582 -3.526 1.00 0.00 O ATOM 721 CG2 THR A 51 1.485 -5.996 -5.805 1.00 0.00 C ATOM 0 H THR A 51 -0.510 -5.790 -3.800 1.00 0.00 H new ATOM 0 HA THR A 51 0.616 -8.378 -4.555 1.00 0.00 H new ATOM 0 HB THR A 51 2.734 -7.250 -4.610 1.00 0.00 H new ATOM 0 HG1 THR A 51 2.901 -5.032 -3.874 1.00 0.00 H new ATOM 0 HG21 THR A 51 2.311 -5.383 -6.166 1.00 0.00 H new ATOM 0 HG22 THR A 51 1.277 -6.786 -6.527 1.00 0.00 H new ATOM 0 HG23 THR A 51 0.598 -5.374 -5.683 1.00 0.00 H new ATOM 729 N ASP A 52 0.421 -7.233 -1.535 1.00 0.00 N ATOM 730 CA ASP A 52 0.643 -7.538 -0.127 1.00 0.00 C ATOM 731 C ASP A 52 -0.370 -8.563 0.373 1.00 0.00 C ATOM 732 O ASP A 52 -1.558 -8.267 0.501 1.00 0.00 O ATOM 733 CB ASP A 52 0.554 -6.263 0.713 1.00 0.00 C ATOM 734 CG ASP A 52 1.145 -6.440 2.098 1.00 0.00 C ATOM 735 OD1 ASP A 52 1.823 -7.464 2.329 1.00 0.00 O ATOM 736 OD2 ASP A 52 0.930 -5.555 2.952 1.00 0.00 O ATOM 0 H ASP A 52 -0.233 -6.468 -1.703 1.00 0.00 H new ATOM 0 HA ASP A 52 1.642 -7.962 -0.025 1.00 0.00 H new ATOM 0 HB2 ASP A 52 1.076 -5.456 0.199 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -0.490 -5.962 0.802 1.00 0.00 H new ATOM 741 N VAL A 53 0.108 -9.772 0.654 1.00 0.00 N ATOM 742 CA VAL A 53 -0.756 -10.841 1.140 1.00 0.00 C ATOM 743 C VAL A 53 -1.512 -10.411 2.391 1.00 0.00 C ATOM 744 O VAL A 53 -2.587 -10.932 2.688 1.00 0.00 O ATOM 745 CB VAL A 53 0.051 -12.115 1.454 1.00 0.00 C ATOM 746 CG1 VAL A 53 0.787 -12.600 0.214 1.00 0.00 C ATOM 747 CG2 VAL A 53 1.023 -11.862 2.596 1.00 0.00 C ATOM 0 H VAL A 53 1.088 -10.035 0.553 1.00 0.00 H new ATOM 0 HA VAL A 53 -1.469 -11.058 0.345 1.00 0.00 H new ATOM 0 HB VAL A 53 -0.643 -12.896 1.764 1.00 0.00 H new ATOM 0 HG11 VAL A 53 1.352 -13.501 0.455 1.00 0.00 H new ATOM 0 HG12 VAL A 53 0.066 -12.823 -0.573 1.00 0.00 H new ATOM 0 HG13 VAL A 53 1.471 -11.824 -0.130 1.00 0.00 H new ATOM 0 HG21 VAL A 53 1.585 -12.773 2.804 1.00 0.00 H new ATOM 0 HG22 VAL A 53 1.713 -11.066 2.317 1.00 0.00 H new ATOM 0 HG23 VAL A 53 0.469 -11.566 3.487 1.00 0.00 H new ATOM 757 N GLN A 54 -0.944 -9.457 3.121 1.00 0.00 N ATOM 758 CA GLN A 54 -1.565 -8.956 4.342 1.00 0.00 C ATOM 759 C GLN A 54 -2.856 -8.207 4.027 1.00 0.00 C ATOM 760 O GLN A 54 -3.731 -8.072 4.883 1.00 0.00 O ATOM 761 CB GLN A 54 -0.598 -8.039 5.092 1.00 0.00 C ATOM 762 CG GLN A 54 0.749 -8.681 5.381 1.00 0.00 C ATOM 763 CD GLN A 54 1.350 -8.212 6.691 1.00 0.00 C ATOM 764 OE1 GLN A 54 0.922 -7.207 7.260 1.00 0.00 O ATOM 765 NE2 GLN A 54 2.348 -8.940 7.179 1.00 0.00 N ATOM 0 H GLN A 54 -0.055 -9.015 2.888 1.00 0.00 H new ATOM 0 HA GLN A 54 -1.807 -9.810 4.974 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -0.441 -7.133 4.506 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -1.055 -7.735 6.033 1.00 0.00 H new ATOM 0 HG2 GLN A 54 0.633 -9.764 5.406 1.00 0.00 H new ATOM 0 HG3 GLN A 54 1.438 -8.453 4.567 1.00 0.00 H new ATOM 0 HE21 GLN A 54 2.671 -9.766 6.675 1.00 0.00 H new ATOM 0 HE22 GLN A 54 2.791 -8.674 8.058 1.00 0.00 H new ATOM 774 N TYR A 55 -2.967 -7.721 2.796 1.00 0.00 N ATOM 775 CA TYR A 55 -4.150 -6.982 2.370 1.00 0.00 C ATOM 776 C TYR A 55 -4.479 -7.277 0.910 1.00 0.00 C ATOM 777 O TYR A 55 -4.642 -6.364 0.102 1.00 0.00 O ATOM 778 CB TYR A 55 -3.935 -5.480 2.563 1.00 0.00 C ATOM 779 CG TYR A 55 -3.480 -5.107 3.956 1.00 0.00 C ATOM 780 CD1 TYR A 55 -2.142 -5.205 4.319 1.00 0.00 C ATOM 781 CD2 TYR A 55 -4.386 -4.659 4.908 1.00 0.00 C ATOM 782 CE1 TYR A 55 -1.721 -4.866 5.591 1.00 0.00 C ATOM 783 CE2 TYR A 55 -3.974 -4.316 6.181 1.00 0.00 C ATOM 784 CZ TYR A 55 -2.641 -4.422 6.518 1.00 0.00 C ATOM 785 OH TYR A 55 -2.226 -4.083 7.786 1.00 0.00 O ATOM 0 H TYR A 55 -2.253 -7.825 2.076 1.00 0.00 H new ATOM 0 HA TYR A 55 -4.990 -7.304 2.985 1.00 0.00 H new ATOM 0 HB2 TYR A 55 -3.195 -5.132 1.843 1.00 0.00 H new ATOM 0 HB3 TYR A 55 -4.865 -4.957 2.342 1.00 0.00 H new ATOM 0 HD1 TYR A 55 -1.419 -5.552 3.595 1.00 0.00 H new ATOM 0 HD2 TYR A 55 -5.431 -4.577 4.649 1.00 0.00 H new ATOM 0 HE1 TYR A 55 -0.678 -4.948 5.858 1.00 0.00 H new ATOM 0 HE2 TYR A 55 -4.692 -3.967 6.908 1.00 0.00 H new ATOM 0 HH TYR A 55 -2.997 -3.789 8.315 1.00 0.00 H new ATOM 795 N ASN A 56 -4.576 -8.561 0.579 1.00 0.00 N ATOM 796 CA ASN A 56 -4.886 -8.978 -0.783 1.00 0.00 C ATOM 797 C ASN A 56 -6.283 -9.587 -0.861 1.00 0.00 C ATOM 798 O ASN A 56 -6.590 -10.347 -1.780 1.00 0.00 O ATOM 799 CB ASN A 56 -3.849 -9.988 -1.278 1.00 0.00 C ATOM 800 CG ASN A 56 -4.176 -11.407 -0.856 1.00 0.00 C ATOM 801 OD1 ASN A 56 -4.741 -12.182 -1.628 1.00 0.00 O ATOM 802 ND2 ASN A 56 -3.822 -11.754 0.376 1.00 0.00 N ATOM 0 H ASN A 56 -4.444 -9.330 1.236 1.00 0.00 H new ATOM 0 HA ASN A 56 -4.857 -8.095 -1.422 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -3.789 -9.940 -2.365 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -2.867 -9.715 -0.893 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -4.017 -12.696 0.716 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -3.355 -11.079 0.982 1.00 0.00 H new ATOM 809 N ARG A 57 -7.126 -9.247 0.109 1.00 0.00 N ATOM 810 CA ARG A 57 -8.490 -9.761 0.151 1.00 0.00 C ATOM 811 C ARG A 57 -9.483 -8.642 0.452 1.00 0.00 C ATOM 812 O ARG A 57 -9.123 -7.618 1.034 1.00 0.00 O ATOM 813 CB ARG A 57 -8.611 -10.862 1.206 1.00 0.00 C ATOM 814 CG ARG A 57 -7.704 -12.054 0.949 1.00 0.00 C ATOM 815 CD ARG A 57 -8.500 -13.279 0.527 1.00 0.00 C ATOM 816 NE ARG A 57 -7.673 -14.482 0.485 1.00 0.00 N ATOM 817 CZ ARG A 57 -8.042 -15.607 -0.118 1.00 0.00 C ATOM 818 NH1 ARG A 57 -9.217 -15.682 -0.727 1.00 0.00 N ATOM 819 NH2 ARG A 57 -7.233 -16.659 -0.114 1.00 0.00 N ATOM 0 H ARG A 57 -6.888 -8.618 0.876 1.00 0.00 H new ATOM 0 HA ARG A 57 -8.725 -10.179 -0.828 1.00 0.00 H new ATOM 0 HB2 ARG A 57 -8.377 -10.443 2.185 1.00 0.00 H new ATOM 0 HB3 ARG A 57 -9.645 -11.205 1.244 1.00 0.00 H new ATOM 0 HG2 ARG A 57 -6.982 -11.802 0.172 1.00 0.00 H new ATOM 0 HG3 ARG A 57 -7.135 -12.281 1.851 1.00 0.00 H new ATOM 0 HD2 ARG A 57 -9.326 -13.431 1.222 1.00 0.00 H new ATOM 0 HD3 ARG A 57 -8.938 -13.106 -0.456 1.00 0.00 H new ATOM 0 HE ARG A 57 -6.762 -14.457 0.944 1.00 0.00 H new ATOM 0 HH11 ARG A 57 -9.840 -14.875 -0.734 1.00 0.00 H new ATOM 0 HH12 ARG A 57 -9.498 -16.547 -1.189 1.00 0.00 H new ATOM 0 HH21 ARG A 57 -6.327 -16.604 0.352 1.00 0.00 H new ATOM 0 HH22 ARG A 57 -7.517 -17.522 -0.577 1.00 0.00 H new ATOM 833 N CYS A 58 -10.733 -8.844 0.051 1.00 0.00 N ATOM 834 CA CYS A 58 -11.779 -7.854 0.276 1.00 0.00 C ATOM 835 C CYS A 58 -12.363 -7.988 1.680 1.00 0.00 C ATOM 836 O CYS A 58 -13.260 -7.239 2.064 1.00 0.00 O ATOM 837 CB CYS A 58 -12.888 -8.006 -0.766 1.00 0.00 C ATOM 838 SG CYS A 58 -12.467 -7.330 -2.405 1.00 0.00 S ATOM 0 H CYS A 58 -11.047 -9.686 -0.432 1.00 0.00 H new ATOM 0 HA CYS A 58 -11.333 -6.864 0.180 1.00 0.00 H new ATOM 0 HB2 CYS A 58 -13.129 -9.064 -0.872 1.00 0.00 H new ATOM 0 HB3 CYS A 58 -13.786 -7.509 -0.400 1.00 0.00 H new ATOM 0 HG CYS A 58 -11.528 -6.440 -2.279 1.00 0.00 H new ATOM 843 N ASP A 59 -11.847 -8.948 2.439 1.00 0.00 N ATOM 844 CA ASP A 59 -12.315 -9.181 3.801 1.00 0.00 C ATOM 845 C ASP A 59 -11.356 -8.570 4.817 1.00 0.00 C ATOM 846 O ASP A 59 -11.743 -8.265 5.945 1.00 0.00 O ATOM 847 CB ASP A 59 -12.467 -10.680 4.061 1.00 0.00 C ATOM 848 CG ASP A 59 -13.533 -10.983 5.096 1.00 0.00 C ATOM 849 OD1 ASP A 59 -14.530 -10.234 5.157 1.00 0.00 O ATOM 850 OD2 ASP A 59 -13.370 -11.970 5.844 1.00 0.00 O ATOM 0 H ASP A 59 -11.105 -9.578 2.135 1.00 0.00 H new ATOM 0 HA ASP A 59 -13.287 -8.701 3.912 1.00 0.00 H new ATOM 0 HB2 ASP A 59 -12.717 -11.184 3.128 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -11.513 -11.086 4.397 1.00 0.00 H new ATOM 855 N ILE A 60 -10.103 -8.396 4.410 1.00 0.00 N ATOM 856 CA ILE A 60 -9.089 -7.821 5.286 1.00 0.00 C ATOM 857 C ILE A 60 -9.341 -6.335 5.518 1.00 0.00 C ATOM 858 O ILE A 60 -9.470 -5.548 4.581 1.00 0.00 O ATOM 859 CB ILE A 60 -7.674 -8.006 4.705 1.00 0.00 C ATOM 860 CG1 ILE A 60 -7.371 -9.492 4.506 1.00 0.00 C ATOM 861 CG2 ILE A 60 -6.639 -7.367 5.619 1.00 0.00 C ATOM 862 CD1 ILE A 60 -6.224 -9.753 3.555 1.00 0.00 C ATOM 0 H ILE A 60 -9.766 -8.645 3.480 1.00 0.00 H new ATOM 0 HA ILE A 60 -9.155 -8.351 6.236 1.00 0.00 H new ATOM 0 HB ILE A 60 -7.628 -7.512 3.734 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -7.140 -9.940 5.472 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -8.265 -9.989 4.130 1.00 0.00 H new ATOM 0 HG21 ILE A 60 -5.644 -7.506 5.195 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -6.847 -6.301 5.715 1.00 0.00 H new ATOM 0 HG23 ILE A 60 -6.683 -7.835 6.602 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -6.066 -10.827 3.462 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -6.460 -9.335 2.576 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -5.318 -9.285 3.940 1.00 0.00 H new ATOM 874 N PRO A 61 -9.410 -5.940 6.798 1.00 0.00 N ATOM 875 CA PRO A 61 -9.645 -4.546 7.184 1.00 0.00 C ATOM 876 C PRO A 61 -8.452 -3.649 6.870 1.00 0.00 C ATOM 877 O PRO A 61 -7.333 -4.129 6.695 1.00 0.00 O ATOM 878 CB PRO A 61 -9.867 -4.629 8.697 1.00 0.00 C ATOM 879 CG PRO A 61 -9.148 -5.864 9.118 1.00 0.00 C ATOM 880 CD PRO A 61 -9.265 -6.824 7.967 1.00 0.00 C ATOM 0 HA PRO A 61 -10.482 -4.108 6.640 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -9.472 -3.749 9.204 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -10.928 -4.687 8.939 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -8.103 -5.650 9.343 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -9.589 -6.283 10.022 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -8.384 -7.460 7.883 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -10.125 -7.484 8.080 1.00 0.00 H new ATOM 888 N GLU A 62 -8.700 -2.345 6.800 1.00 0.00 N ATOM 889 CA GLU A 62 -7.646 -1.382 6.506 1.00 0.00 C ATOM 890 C GLU A 62 -6.703 -1.227 7.696 1.00 0.00 C ATOM 891 O GLU A 62 -7.016 -1.651 8.808 1.00 0.00 O ATOM 892 CB GLU A 62 -8.251 -0.025 6.140 1.00 0.00 C ATOM 893 CG GLU A 62 -9.184 -0.077 4.942 1.00 0.00 C ATOM 894 CD GLU A 62 -10.086 1.138 4.852 1.00 0.00 C ATOM 895 OE1 GLU A 62 -11.059 1.214 5.632 1.00 0.00 O ATOM 896 OE2 GLU A 62 -9.820 2.012 4.001 1.00 0.00 O ATOM 0 H GLU A 62 -9.621 -1.932 6.943 1.00 0.00 H new ATOM 0 HA GLU A 62 -7.074 -1.757 5.657 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -8.798 0.363 6.999 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -7.445 0.678 5.932 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -8.593 -0.155 4.029 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -9.797 -0.976 5.002 1.00 0.00 H new ATOM 903 N GLU A 63 -5.548 -0.616 7.453 1.00 0.00 N ATOM 904 CA GLU A 63 -4.559 -0.406 8.504 1.00 0.00 C ATOM 905 C GLU A 63 -5.118 0.489 9.606 1.00 0.00 C ATOM 906 O GLU A 63 -6.073 1.237 9.390 1.00 0.00 O ATOM 907 CB GLU A 63 -3.288 0.216 7.923 1.00 0.00 C ATOM 908 CG GLU A 63 -2.352 -0.797 7.284 1.00 0.00 C ATOM 909 CD GLU A 63 -2.679 -1.054 5.826 1.00 0.00 C ATOM 910 OE1 GLU A 63 -3.660 -0.467 5.324 1.00 0.00 O ATOM 911 OE2 GLU A 63 -1.952 -1.843 5.186 1.00 0.00 O ATOM 0 H GLU A 63 -5.274 -0.258 6.538 1.00 0.00 H new ATOM 0 HA GLU A 63 -4.315 -1.376 8.936 1.00 0.00 H new ATOM 0 HB2 GLU A 63 -3.566 0.962 7.178 1.00 0.00 H new ATOM 0 HB3 GLU A 63 -2.755 0.741 8.716 1.00 0.00 H new ATOM 0 HG2 GLU A 63 -1.326 -0.439 7.365 1.00 0.00 H new ATOM 0 HG3 GLU A 63 -2.407 -1.735 7.836 1.00 0.00 H new