USER MOD reduce.3.24.130724 H: found=0, std=0, add=345, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 338 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 33 CYS SG : rot -70:sc= -3.11! USER MOD Set 1.2: A 35 HIS : no HD1:sc= -2.32! C(o=-10!,f=-11!) USER MOD Set 1.3: A 37 CYS SG : rot -100:sc= -2.22 USER MOD Set 1.4: A 49 CYS SG : rot 11:sc= -0.372 USER MOD Set 1.5: A 51 MET CE :methyl -176:sc= -0.778 (180deg=-0.809) USER MOD Set 1.6: A 52 CYS SG : rot -62:sc= -1.27 USER MOD Set 2.1: A 18 CYS SG : rot 164:sc= -0.315 USER MOD Set 2.2: A 21 CYS SG : rot -53:sc= 1.1 USER MOD Set 2.3: A 39 CYS SG : rot 136:sc= -0.781 USER MOD Set 2.4: A 42 CYS SG : rot 115:sc= 0.185 USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=-0.0064) USER MOD Single : A 23 ASN : amide:sc= -0.0987 K(o=-0.099,f=-2!) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -2.55 X(o=-2.6,f=-2.5) USER MOD Single : A 36 THR OG1 : rot 54:sc= 0.174 USER MOD Single : A 44 LYS NZ :NH3+ 162:sc= 0.886 (180deg=0.455) USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 47 GLN : amide:sc= -0.256 X(o=-0.26,f=-0.012) USER MOD Single : A 48 GLN : amide:sc= -0.125 K(o=-0.12,f=-4.8!) USER MOD Single : A 54 GLN : amide:sc= -1.55 K(o=-1.5,f=-0.31) USER MOD Single : A 57 GLN : amide:sc= -0.539 X(o=-0.54,f=-0.32) USER MOD Single : A 59 SER OG : rot -118:sc= -1.37 USER MOD ----------------------------------------------------------------- ATOM 211 N CYS A 18 -4.168 -5.719 5.135 1.00 0.00 N ATOM 212 CA CYS A 18 -3.801 -4.394 5.620 1.00 0.00 C ATOM 213 C CYS A 18 -3.770 -4.362 7.146 1.00 0.00 C ATOM 214 O CYS A 18 -4.724 -4.776 7.805 1.00 0.00 O ATOM 215 CB CYS A 18 -4.785 -3.346 5.097 1.00 0.00 C ATOM 216 SG CYS A 18 -4.441 -1.651 5.671 1.00 0.00 S ATOM 0 HA CYS A 18 -2.803 -4.163 5.249 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.768 -3.359 4.007 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.793 -3.625 5.404 1.00 0.00 H new ATOM 0 HG CYS A 18 -5.092 -0.802 4.932 1.00 0.00 H new ATOM 221 N VAL A 19 -2.668 -3.868 7.700 1.00 0.00 N ATOM 222 CA VAL A 19 -2.512 -3.780 9.147 1.00 0.00 C ATOM 223 C VAL A 19 -2.904 -2.399 9.659 1.00 0.00 C ATOM 224 O VAL A 19 -2.395 -1.937 10.680 1.00 0.00 O ATOM 225 CB VAL A 19 -1.065 -4.084 9.575 1.00 0.00 C ATOM 226 CG1 VAL A 19 -0.598 -5.405 8.985 1.00 0.00 C ATOM 227 CG2 VAL A 19 -0.139 -2.950 9.162 1.00 0.00 C ATOM 0 H VAL A 19 -1.869 -3.522 7.168 1.00 0.00 H new ATOM 0 HA VAL A 19 -3.175 -4.527 9.583 1.00 0.00 H new ATOM 0 HB VAL A 19 -1.037 -4.170 10.661 1.00 0.00 H new ATOM 0 HG11 VAL A 19 0.427 -5.602 9.299 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -1.245 -6.209 9.335 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -0.640 -5.353 7.897 1.00 0.00 H new ATOM 0 HG21 VAL A 19 0.880 -3.181 9.472 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -0.170 -2.831 8.079 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -0.462 -2.024 9.638 1.00 0.00 H new ATOM 237 N VAL A 20 -3.812 -1.743 8.943 1.00 0.00 N ATOM 238 CA VAL A 20 -4.274 -0.415 9.326 1.00 0.00 C ATOM 239 C VAL A 20 -5.791 -0.376 9.458 1.00 0.00 C ATOM 240 O VAL A 20 -6.328 0.131 10.444 1.00 0.00 O ATOM 241 CB VAL A 20 -3.831 0.649 8.303 1.00 0.00 C ATOM 242 CG1 VAL A 20 -4.469 1.994 8.621 1.00 0.00 C ATOM 243 CG2 VAL A 20 -2.314 0.763 8.276 1.00 0.00 C ATOM 0 H VAL A 20 -4.242 -2.110 8.094 1.00 0.00 H new ATOM 0 HA VAL A 20 -3.823 -0.190 10.293 1.00 0.00 H new ATOM 0 HB VAL A 20 -4.167 0.339 7.314 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -4.145 2.733 7.888 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -5.554 1.899 8.585 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -4.165 2.314 9.618 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -2.019 1.519 7.548 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -1.953 1.050 9.264 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -1.882 -0.198 7.997 1.00 0.00 H new ATOM 253 N CYS A 21 -6.480 -0.916 8.458 1.00 0.00 N ATOM 254 CA CYS A 21 -7.938 -0.945 8.460 1.00 0.00 C ATOM 255 C CYS A 21 -8.454 -2.381 8.503 1.00 0.00 C ATOM 256 O CYS A 21 -9.517 -2.652 9.059 1.00 0.00 O ATOM 257 CB CYS A 21 -8.486 -0.233 7.222 1.00 0.00 C ATOM 258 SG CYS A 21 -8.163 -1.107 5.657 1.00 0.00 S ATOM 0 H CYS A 21 -6.051 -1.340 7.635 1.00 0.00 H new ATOM 0 HA CYS A 21 -8.284 -0.425 9.353 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -9.562 -0.103 7.338 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -8.049 0.764 7.166 1.00 0.00 H new ATOM 0 HG CYS A 21 -6.893 -1.369 5.560 1.00 0.00 H new ATOM 263 N GLN A 22 -7.691 -3.295 7.913 1.00 0.00 N ATOM 264 CA GLN A 22 -8.071 -4.703 7.884 1.00 0.00 C ATOM 265 C GLN A 22 -9.438 -4.885 7.232 1.00 0.00 C ATOM 266 O GLN A 22 -10.272 -5.646 7.718 1.00 0.00 O ATOM 267 CB GLN A 22 -8.089 -5.278 9.301 1.00 0.00 C ATOM 268 CG GLN A 22 -6.743 -5.822 9.753 1.00 0.00 C ATOM 269 CD GLN A 22 -6.820 -6.525 11.095 1.00 0.00 C ATOM 270 OE1 GLN A 22 -7.589 -7.470 11.269 1.00 0.00 O ATOM 271 NE2 GLN A 22 -6.019 -6.068 12.050 1.00 0.00 N ATOM 0 H GLN A 22 -6.807 -3.087 7.449 1.00 0.00 H new ATOM 0 HA GLN A 22 -7.331 -5.240 7.291 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -8.410 -4.501 9.995 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -8.830 -6.076 9.351 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -6.366 -6.518 9.003 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -6.027 -5.003 9.816 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -5.397 -5.282 11.861 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -6.025 -6.503 12.972 1.00 0.00 H new ATOM 280 N ASN A 23 -9.660 -4.179 6.127 1.00 0.00 N ATOM 281 CA ASN A 23 -10.926 -4.261 5.410 1.00 0.00 C ATOM 282 C ASN A 23 -10.692 -4.449 3.914 1.00 0.00 C ATOM 283 O ASN A 23 -11.473 -5.109 3.231 1.00 0.00 O ATOM 284 CB ASN A 23 -11.757 -3.000 5.652 1.00 0.00 C ATOM 285 CG ASN A 23 -13.245 -3.248 5.494 1.00 0.00 C ATOM 286 OD1 ASN A 23 -13.690 -4.394 5.423 1.00 0.00 O ATOM 287 ND2 ASN A 23 -14.022 -2.172 5.437 1.00 0.00 N ATOM 0 H ASN A 23 -8.979 -3.544 5.710 1.00 0.00 H new ATOM 0 HA ASN A 23 -11.472 -5.126 5.787 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -11.559 -2.625 6.656 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -11.445 -2.223 4.954 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -15.031 -2.277 5.330 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -13.610 -1.241 5.500 1.00 0.00 H new ATOM 294 N GLY A 24 -9.609 -3.863 3.411 1.00 0.00 N ATOM 295 CA GLY A 24 -9.291 -3.978 2.000 1.00 0.00 C ATOM 296 C GLY A 24 -8.023 -4.771 1.755 1.00 0.00 C ATOM 297 O GLY A 24 -7.173 -4.889 2.639 1.00 0.00 O ATOM 0 H GLY A 24 -8.947 -3.311 3.956 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -10.121 -4.457 1.481 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -9.181 -2.981 1.573 1.00 0.00 H new ATOM 301 N THR A 25 -7.893 -5.320 0.551 1.00 0.00 N ATOM 302 CA THR A 25 -6.721 -6.108 0.192 1.00 0.00 C ATOM 303 C THR A 25 -5.575 -5.214 -0.264 1.00 0.00 C ATOM 304 O THR A 25 -5.715 -4.447 -1.217 1.00 0.00 O ATOM 305 CB THR A 25 -7.045 -7.120 -0.924 1.00 0.00 C ATOM 306 OG1 THR A 25 -8.040 -8.046 -0.474 1.00 0.00 O ATOM 307 CG2 THR A 25 -5.795 -7.875 -1.348 1.00 0.00 C ATOM 0 H THR A 25 -8.586 -5.233 -0.192 1.00 0.00 H new ATOM 0 HA THR A 25 -6.419 -6.651 1.088 1.00 0.00 H new ATOM 0 HB THR A 25 -7.427 -6.569 -1.784 1.00 0.00 H new ATOM 0 HG1 THR A 25 -8.241 -8.684 -1.190 1.00 0.00 H new ATOM 0 HG21 THR A 25 -6.048 -8.584 -2.137 1.00 0.00 H new ATOM 0 HG22 THR A 25 -5.052 -7.169 -1.719 1.00 0.00 H new ATOM 0 HG23 THR A 25 -5.388 -8.414 -0.493 1.00 0.00 H new ATOM 315 N VAL A 26 -4.440 -5.318 0.421 1.00 0.00 N ATOM 316 CA VAL A 26 -3.269 -4.518 0.085 1.00 0.00 C ATOM 317 C VAL A 26 -2.768 -4.841 -1.320 1.00 0.00 C ATOM 318 O VAL A 26 -2.268 -5.935 -1.574 1.00 0.00 O ATOM 319 CB VAL A 26 -2.125 -4.748 1.090 1.00 0.00 C ATOM 320 CG1 VAL A 26 -2.333 -3.902 2.337 1.00 0.00 C ATOM 321 CG2 VAL A 26 -2.019 -6.223 1.448 1.00 0.00 C ATOM 0 H VAL A 26 -4.307 -5.949 1.212 1.00 0.00 H new ATOM 0 HA VAL A 26 -3.576 -3.473 0.128 1.00 0.00 H new ATOM 0 HB VAL A 26 -1.188 -4.443 0.624 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -1.515 -4.077 3.036 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -2.355 -2.848 2.062 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -3.278 -4.174 2.808 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -1.206 -6.367 2.159 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -2.955 -6.557 1.895 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -1.820 -6.803 0.547 1.00 0.00 H new ATOM 331 N ASN A 27 -2.906 -3.879 -2.227 1.00 0.00 N ATOM 332 CA ASN A 27 -2.468 -4.060 -3.606 1.00 0.00 C ATOM 333 C ASN A 27 -1.423 -3.015 -3.987 1.00 0.00 C ATOM 334 O ASN A 27 -1.388 -2.545 -5.123 1.00 0.00 O ATOM 335 CB ASN A 27 -3.662 -3.974 -4.558 1.00 0.00 C ATOM 336 CG ASN A 27 -3.277 -4.257 -5.997 1.00 0.00 C ATOM 337 OD1 ASN A 27 -2.892 -5.375 -6.339 1.00 0.00 O ATOM 338 ND2 ASN A 27 -3.376 -3.242 -6.847 1.00 0.00 N ATOM 0 H ASN A 27 -3.318 -2.966 -2.032 1.00 0.00 H new ATOM 0 HA ASN A 27 -2.015 -5.048 -3.690 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -4.426 -4.685 -4.243 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -4.105 -2.980 -4.492 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -3.128 -3.372 -7.828 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -3.700 -2.332 -6.519 1.00 0.00 H new ATOM 345 N TRP A 28 -0.576 -2.658 -3.028 1.00 0.00 N ATOM 346 CA TRP A 28 0.469 -1.668 -3.264 1.00 0.00 C ATOM 347 C TRP A 28 1.714 -1.986 -2.442 1.00 0.00 C ATOM 348 O TRP A 28 1.621 -2.322 -1.261 1.00 0.00 O ATOM 349 CB TRP A 28 -0.039 -0.266 -2.921 1.00 0.00 C ATOM 350 CG TRP A 28 -0.990 0.285 -3.940 1.00 0.00 C ATOM 351 CD1 TRP A 28 -2.324 0.012 -4.050 1.00 0.00 C ATOM 352 CD2 TRP A 28 -0.679 1.205 -4.992 1.00 0.00 C ATOM 353 NE1 TRP A 28 -2.860 0.706 -5.107 1.00 0.00 N ATOM 354 CE2 TRP A 28 -1.872 1.445 -5.701 1.00 0.00 C ATOM 355 CE3 TRP A 28 0.491 1.849 -5.404 1.00 0.00 C ATOM 356 CZ2 TRP A 28 -1.926 2.301 -6.798 1.00 0.00 C ATOM 357 CZ3 TRP A 28 0.435 2.699 -6.492 1.00 0.00 C ATOM 358 CH2 TRP A 28 -0.766 2.920 -7.178 1.00 0.00 C ATOM 0 H TRP A 28 -0.592 -3.038 -2.082 1.00 0.00 H new ATOM 0 HA TRP A 28 0.734 -1.701 -4.321 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -0.533 -0.294 -1.950 1.00 0.00 H new ATOM 0 HB3 TRP A 28 0.812 0.408 -2.826 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -2.876 -0.652 -3.401 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -3.836 0.676 -5.402 1.00 0.00 H new ATOM 0 HE3 TRP A 28 1.422 1.685 -4.882 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -2.850 2.470 -7.330 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 1.333 3.202 -6.819 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -0.777 3.592 -8.023 1.00 0.00 H new ATOM 369 N VAL A 29 2.879 -1.878 -3.074 1.00 0.00 N ATOM 370 CA VAL A 29 4.142 -2.152 -2.400 1.00 0.00 C ATOM 371 C VAL A 29 4.848 -0.859 -2.009 1.00 0.00 C ATOM 372 O VAL A 29 4.863 0.109 -2.770 1.00 0.00 O ATOM 373 CB VAL A 29 5.081 -2.989 -3.288 1.00 0.00 C ATOM 374 CG1 VAL A 29 4.489 -4.366 -3.544 1.00 0.00 C ATOM 375 CG2 VAL A 29 5.358 -2.266 -4.598 1.00 0.00 C ATOM 0 H VAL A 29 2.974 -1.603 -4.052 1.00 0.00 H new ATOM 0 HA VAL A 29 3.904 -2.719 -1.500 1.00 0.00 H new ATOM 0 HB VAL A 29 6.028 -3.120 -2.764 1.00 0.00 H new ATOM 0 HG11 VAL A 29 5.167 -4.942 -4.173 1.00 0.00 H new ATOM 0 HG12 VAL A 29 4.347 -4.883 -2.595 1.00 0.00 H new ATOM 0 HG13 VAL A 29 3.528 -4.261 -4.047 1.00 0.00 H new ATOM 0 HG21 VAL A 29 6.023 -2.871 -5.214 1.00 0.00 H new ATOM 0 HG22 VAL A 29 4.420 -2.103 -5.129 1.00 0.00 H new ATOM 0 HG23 VAL A 29 5.829 -1.305 -4.391 1.00 0.00 H new ATOM 385 N LEU A 30 5.434 -0.849 -0.816 1.00 0.00 N ATOM 386 CA LEU A 30 6.144 0.326 -0.322 1.00 0.00 C ATOM 387 C LEU A 30 7.648 0.181 -0.531 1.00 0.00 C ATOM 388 O LEU A 30 8.393 -0.090 0.411 1.00 0.00 O ATOM 389 CB LEU A 30 5.842 0.542 1.161 1.00 0.00 C ATOM 390 CG LEU A 30 4.365 0.681 1.533 1.00 0.00 C ATOM 391 CD1 LEU A 30 4.201 0.770 3.042 1.00 0.00 C ATOM 392 CD2 LEU A 30 3.757 1.899 0.856 1.00 0.00 C ATOM 0 H LEU A 30 5.431 -1.641 -0.173 1.00 0.00 H new ATOM 0 HA LEU A 30 5.799 1.193 -0.886 1.00 0.00 H new ATOM 0 HB2 LEU A 30 6.260 -0.294 1.722 1.00 0.00 H new ATOM 0 HB3 LEU A 30 6.365 1.440 1.491 1.00 0.00 H new ATOM 0 HG LEU A 30 3.837 -0.206 1.182 1.00 0.00 H new ATOM 0 HD11 LEU A 30 3.144 0.869 3.288 1.00 0.00 H new ATOM 0 HD12 LEU A 30 4.599 -0.133 3.505 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.743 1.638 3.416 1.00 0.00 H new ATOM 0 HD21 LEU A 30 2.706 1.982 1.132 1.00 0.00 H new ATOM 0 HD22 LEU A 30 4.288 2.796 1.175 1.00 0.00 H new ATOM 0 HD23 LEU A 30 3.841 1.794 -0.226 1.00 0.00 H new ATOM 404 N LEU A 31 8.089 0.365 -1.771 1.00 0.00 N ATOM 405 CA LEU A 31 9.504 0.258 -2.104 1.00 0.00 C ATOM 406 C LEU A 31 10.327 1.275 -1.320 1.00 0.00 C ATOM 407 O LEU A 31 9.820 2.300 -0.862 1.00 0.00 O ATOM 408 CB LEU A 31 9.712 0.464 -3.605 1.00 0.00 C ATOM 409 CG LEU A 31 9.348 -0.719 -4.503 1.00 0.00 C ATOM 410 CD1 LEU A 31 8.816 -0.230 -5.840 1.00 0.00 C ATOM 411 CD2 LEU A 31 10.553 -1.627 -4.704 1.00 0.00 C ATOM 0 H LEU A 31 7.486 0.589 -2.562 1.00 0.00 H new ATOM 0 HA LEU A 31 9.841 -0.742 -1.831 1.00 0.00 H new ATOM 0 HB2 LEU A 31 9.123 1.326 -3.918 1.00 0.00 H new ATOM 0 HB3 LEU A 31 10.759 0.714 -3.775 1.00 0.00 H new ATOM 0 HG LEU A 31 8.563 -1.295 -4.013 1.00 0.00 H new ATOM 0 HD11 LEU A 31 8.562 -1.086 -6.466 1.00 0.00 H new ATOM 0 HD12 LEU A 31 7.926 0.377 -5.677 1.00 0.00 H new ATOM 0 HD13 LEU A 31 9.578 0.370 -6.337 1.00 0.00 H new ATOM 0 HD21 LEU A 31 10.275 -2.463 -5.346 1.00 0.00 H new ATOM 0 HD22 LEU A 31 11.360 -1.063 -5.172 1.00 0.00 H new ATOM 0 HD23 LEU A 31 10.888 -2.006 -3.738 1.00 0.00 H new ATOM 423 N PRO A 32 11.628 0.989 -1.162 1.00 0.00 N ATOM 424 CA PRO A 32 12.242 -0.227 -1.703 1.00 0.00 C ATOM 425 C PRO A 32 11.778 -1.483 -0.975 1.00 0.00 C ATOM 426 O PRO A 32 11.447 -2.491 -1.602 1.00 0.00 O ATOM 427 CB PRO A 32 13.739 0.000 -1.475 1.00 0.00 C ATOM 428 CG PRO A 32 13.808 0.945 -0.326 1.00 0.00 C ATOM 429 CD PRO A 32 12.600 1.832 -0.445 1.00 0.00 C ATOM 0 HA PRO A 32 11.975 -0.388 -2.747 1.00 0.00 H new ATOM 0 HB2 PRO A 32 14.251 -0.935 -1.250 1.00 0.00 H new ATOM 0 HB3 PRO A 32 14.215 0.419 -2.361 1.00 0.00 H new ATOM 0 HG2 PRO A 32 13.805 0.407 0.622 1.00 0.00 H new ATOM 0 HG3 PRO A 32 14.727 1.531 -0.357 1.00 0.00 H new ATOM 0 HD2 PRO A 32 12.225 2.134 0.533 1.00 0.00 H new ATOM 0 HD3 PRO A 32 12.824 2.745 -0.997 1.00 0.00 H new ATOM 437 N CYS A 33 11.754 -1.419 0.352 1.00 0.00 N ATOM 438 CA CYS A 33 11.330 -2.551 1.167 1.00 0.00 C ATOM 439 C CYS A 33 10.325 -3.416 0.414 1.00 0.00 C ATOM 440 O CYS A 33 10.397 -4.644 0.451 1.00 0.00 O ATOM 441 CB CYS A 33 10.715 -2.060 2.479 1.00 0.00 C ATOM 442 SG CYS A 33 8.902 -1.896 2.435 1.00 0.00 S ATOM 0 H CYS A 33 12.024 -0.593 0.887 1.00 0.00 H new ATOM 0 HA CYS A 33 12.209 -3.156 1.390 1.00 0.00 H new ATOM 0 HB2 CYS A 33 10.987 -2.751 3.277 1.00 0.00 H new ATOM 0 HB3 CYS A 33 11.150 -1.093 2.733 1.00 0.00 H new ATOM 0 HG CYS A 33 8.575 -0.894 1.674 1.00 0.00 H new ATOM 447 N ARG A 34 9.388 -2.766 -0.270 1.00 0.00 N ATOM 448 CA ARG A 34 8.367 -3.476 -1.032 1.00 0.00 C ATOM 449 C ARG A 34 7.449 -4.267 -0.104 1.00 0.00 C ATOM 450 O ARG A 34 7.279 -5.477 -0.265 1.00 0.00 O ATOM 451 CB ARG A 34 9.020 -4.417 -2.046 1.00 0.00 C ATOM 452 CG ARG A 34 8.033 -5.037 -3.023 1.00 0.00 C ATOM 453 CD ARG A 34 8.746 -5.856 -4.088 1.00 0.00 C ATOM 454 NE ARG A 34 7.892 -6.910 -4.630 1.00 0.00 N ATOM 455 CZ ARG A 34 8.359 -7.988 -5.250 1.00 0.00 C ATOM 456 NH1 ARG A 34 9.664 -8.155 -5.405 1.00 0.00 N ATOM 457 NH2 ARG A 34 7.518 -8.902 -5.716 1.00 0.00 N ATOM 0 H ARG A 34 9.315 -1.749 -0.312 1.00 0.00 H new ATOM 0 HA ARG A 34 7.768 -2.738 -1.565 1.00 0.00 H new ATOM 0 HB2 ARG A 34 9.776 -3.866 -2.606 1.00 0.00 H new ATOM 0 HB3 ARG A 34 9.537 -5.213 -1.510 1.00 0.00 H new ATOM 0 HG2 ARG A 34 7.333 -5.673 -2.481 1.00 0.00 H new ATOM 0 HG3 ARG A 34 7.447 -4.251 -3.498 1.00 0.00 H new ATOM 0 HD2 ARG A 34 9.068 -5.199 -4.896 1.00 0.00 H new ATOM 0 HD3 ARG A 34 9.645 -6.301 -3.662 1.00 0.00 H new ATOM 0 HE ARG A 34 6.882 -6.813 -4.527 1.00 0.00 H new ATOM 0 HH11 ARG A 34 10.314 -7.455 -5.048 1.00 0.00 H new ATOM 0 HH12 ARG A 34 10.019 -8.984 -5.882 1.00 0.00 H new ATOM 0 HH21 ARG A 34 6.513 -8.777 -5.598 1.00 0.00 H new ATOM 0 HH22 ARG A 34 7.877 -9.730 -6.192 1.00 0.00 H new ATOM 471 N HIS A 35 6.860 -3.577 0.866 1.00 0.00 N ATOM 472 CA HIS A 35 5.958 -4.214 1.820 1.00 0.00 C ATOM 473 C HIS A 35 4.510 -3.822 1.545 1.00 0.00 C ATOM 474 O HIS A 35 4.175 -2.638 1.498 1.00 0.00 O ATOM 475 CB HIS A 35 6.340 -3.832 3.250 1.00 0.00 C ATOM 476 CG HIS A 35 7.657 -4.396 3.690 1.00 0.00 C ATOM 477 ND1 HIS A 35 8.264 -4.050 4.879 1.00 0.00 N ATOM 478 CD2 HIS A 35 8.481 -5.288 3.094 1.00 0.00 C ATOM 479 CE1 HIS A 35 9.406 -4.703 4.993 1.00 0.00 C ATOM 480 NE2 HIS A 35 9.561 -5.462 3.923 1.00 0.00 N ATOM 0 H HIS A 35 6.991 -2.576 1.013 1.00 0.00 H new ATOM 0 HA HIS A 35 6.051 -5.294 1.704 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.375 -2.745 3.330 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.561 -4.177 3.930 1.00 0.00 H new ATOM 0 HD2 HIS A 35 8.319 -5.773 2.143 1.00 0.00 H new ATOM 0 HE1 HIS A 35 10.096 -4.629 5.820 1.00 0.00 H new ATOM 0 HE2 HIS A 35 10.354 -6.077 3.742 1.00 0.00 H new ATOM 488 N THR A 36 3.654 -4.823 1.363 1.00 0.00 N ATOM 489 CA THR A 36 2.243 -4.583 1.090 1.00 0.00 C ATOM 490 C THR A 36 1.430 -4.564 2.380 1.00 0.00 C ATOM 491 O THR A 36 0.862 -5.581 2.781 1.00 0.00 O ATOM 492 CB THR A 36 1.663 -5.652 0.146 1.00 0.00 C ATOM 493 OG1 THR A 36 2.061 -6.957 0.581 1.00 0.00 O ATOM 494 CG2 THR A 36 2.131 -5.424 -1.283 1.00 0.00 C ATOM 0 H THR A 36 3.914 -5.809 1.400 1.00 0.00 H new ATOM 0 HA THR A 36 2.176 -3.608 0.606 1.00 0.00 H new ATOM 0 HB THR A 36 0.576 -5.576 0.172 1.00 0.00 H new ATOM 0 HG1 THR A 36 1.817 -7.077 1.523 1.00 0.00 H new ATOM 0 HG21 THR A 36 1.708 -6.192 -1.931 1.00 0.00 H new ATOM 0 HG22 THR A 36 1.802 -4.442 -1.621 1.00 0.00 H new ATOM 0 HG23 THR A 36 3.219 -5.475 -1.322 1.00 0.00 H new ATOM 502 N CYS A 37 1.377 -3.404 3.024 1.00 0.00 N ATOM 503 CA CYS A 37 0.633 -3.254 4.269 1.00 0.00 C ATOM 504 C CYS A 37 -0.228 -1.996 4.239 1.00 0.00 C ATOM 505 O CYS A 37 -0.479 -1.377 5.275 1.00 0.00 O ATOM 506 CB CYS A 37 1.593 -3.202 5.458 1.00 0.00 C ATOM 507 SG CYS A 37 2.901 -1.965 5.297 1.00 0.00 S ATOM 0 H CYS A 37 1.840 -2.553 2.705 1.00 0.00 H new ATOM 0 HA CYS A 37 -0.022 -4.118 4.379 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.022 -2.996 6.363 1.00 0.00 H new ATOM 0 HB3 CYS A 37 2.050 -4.183 5.586 1.00 0.00 H new ATOM 0 HG CYS A 37 4.001 -2.543 4.915 1.00 0.00 H new ATOM 513 N LEU A 38 -0.677 -1.620 3.047 1.00 0.00 N ATOM 514 CA LEU A 38 -1.509 -0.433 2.881 1.00 0.00 C ATOM 515 C LEU A 38 -2.392 -0.556 1.642 1.00 0.00 C ATOM 516 O LEU A 38 -1.898 -0.589 0.516 1.00 0.00 O ATOM 517 CB LEU A 38 -0.633 0.817 2.775 1.00 0.00 C ATOM 518 CG LEU A 38 0.114 1.222 4.046 1.00 0.00 C ATOM 519 CD1 LEU A 38 1.002 2.428 3.781 1.00 0.00 C ATOM 520 CD2 LEU A 38 -0.867 1.515 5.172 1.00 0.00 C ATOM 0 H LEU A 38 -0.479 -2.120 2.180 1.00 0.00 H new ATOM 0 HA LEU A 38 -2.153 -0.345 3.756 1.00 0.00 H new ATOM 0 HB2 LEU A 38 0.098 0.658 1.983 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -1.262 1.652 2.465 1.00 0.00 H new ATOM 0 HG LEU A 38 0.748 0.390 4.353 1.00 0.00 H new ATOM 0 HD11 LEU A 38 1.526 2.702 4.697 1.00 0.00 H new ATOM 0 HD12 LEU A 38 1.729 2.182 3.007 1.00 0.00 H new ATOM 0 HD13 LEU A 38 0.389 3.266 3.449 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -0.317 1.802 6.068 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -1.528 2.330 4.876 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -1.460 0.624 5.379 1.00 0.00 H new ATOM 532 N CYS A 39 -3.701 -0.621 1.861 1.00 0.00 N ATOM 533 CA CYS A 39 -4.654 -0.738 0.764 1.00 0.00 C ATOM 534 C CYS A 39 -4.445 0.374 -0.260 1.00 0.00 C ATOM 535 O CYS A 39 -3.651 1.289 -0.044 1.00 0.00 O ATOM 536 CB CYS A 39 -6.087 -0.692 1.297 1.00 0.00 C ATOM 537 SG CYS A 39 -6.415 -1.869 2.649 1.00 0.00 S ATOM 0 H CYS A 39 -4.126 -0.595 2.788 1.00 0.00 H new ATOM 0 HA CYS A 39 -4.487 -1.697 0.273 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -6.300 0.317 1.648 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -6.775 -0.896 0.477 1.00 0.00 H new ATOM 0 HG CYS A 39 -7.090 -1.275 3.588 1.00 0.00 H new ATOM 542 N ASP A 40 -5.163 0.288 -1.375 1.00 0.00 N ATOM 543 CA ASP A 40 -5.058 1.287 -2.431 1.00 0.00 C ATOM 544 C ASP A 40 -5.288 2.690 -1.877 1.00 0.00 C ATOM 545 O ASP A 40 -4.939 3.684 -2.513 1.00 0.00 O ATOM 546 CB ASP A 40 -6.065 0.993 -3.544 1.00 0.00 C ATOM 547 CG ASP A 40 -7.489 0.915 -3.028 1.00 0.00 C ATOM 548 OD1 ASP A 40 -7.727 0.179 -2.049 1.00 0.00 O ATOM 549 OD2 ASP A 40 -8.365 1.592 -3.606 1.00 0.00 O ATOM 0 H ASP A 40 -5.824 -0.464 -1.570 1.00 0.00 H new ATOM 0 HA ASP A 40 -4.050 1.239 -2.843 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -5.999 1.771 -4.305 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -5.804 0.051 -4.027 1.00 0.00 H new ATOM 554 N GLY A 41 -5.880 2.762 -0.689 1.00 0.00 N ATOM 555 CA GLY A 41 -6.148 4.046 -0.070 1.00 0.00 C ATOM 556 C GLY A 41 -5.222 4.334 1.095 1.00 0.00 C ATOM 557 O GLY A 41 -4.723 5.450 1.240 1.00 0.00 O ATOM 0 H GLY A 41 -6.179 1.953 -0.144 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -6.044 4.834 -0.816 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -7.181 4.070 0.277 1.00 0.00 H new ATOM 561 N CYS A 42 -4.993 3.326 1.929 1.00 0.00 N ATOM 562 CA CYS A 42 -4.123 3.474 3.089 1.00 0.00 C ATOM 563 C CYS A 42 -2.686 3.753 2.659 1.00 0.00 C ATOM 564 O CYS A 42 -1.869 4.226 3.449 1.00 0.00 O ATOM 565 CB CYS A 42 -4.173 2.215 3.956 1.00 0.00 C ATOM 566 SG CYS A 42 -5.858 1.658 4.362 1.00 0.00 S ATOM 0 H CYS A 42 -5.399 2.396 1.823 1.00 0.00 H new ATOM 0 HA CYS A 42 -4.480 4.322 3.673 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -3.651 1.410 3.439 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -3.631 2.403 4.883 1.00 0.00 H new ATOM 0 HG CYS A 42 -6.077 0.501 3.812 1.00 0.00 H new ATOM 571 N VAL A 43 -2.383 3.455 1.399 1.00 0.00 N ATOM 572 CA VAL A 43 -1.045 3.673 0.862 1.00 0.00 C ATOM 573 C VAL A 43 -0.649 5.142 0.954 1.00 0.00 C ATOM 574 O VAL A 43 0.526 5.471 1.118 1.00 0.00 O ATOM 575 CB VAL A 43 -0.949 3.218 -0.607 1.00 0.00 C ATOM 576 CG1 VAL A 43 -1.920 4.002 -1.474 1.00 0.00 C ATOM 577 CG2 VAL A 43 0.476 3.368 -1.118 1.00 0.00 C ATOM 0 H VAL A 43 -3.046 3.062 0.731 1.00 0.00 H new ATOM 0 HA VAL A 43 -0.361 3.076 1.465 1.00 0.00 H new ATOM 0 HB VAL A 43 -1.222 2.164 -0.661 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -1.837 3.666 -2.508 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -2.938 3.839 -1.120 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -1.682 5.064 -1.417 1.00 0.00 H new ATOM 0 HG21 VAL A 43 0.526 3.042 -2.157 1.00 0.00 H new ATOM 0 HG22 VAL A 43 0.779 4.413 -1.050 1.00 0.00 H new ATOM 0 HG23 VAL A 43 1.146 2.756 -0.513 1.00 0.00 H new ATOM 587 N LYS A 44 -1.638 6.024 0.847 1.00 0.00 N ATOM 588 CA LYS A 44 -1.395 7.460 0.920 1.00 0.00 C ATOM 589 C LYS A 44 -1.504 7.958 2.357 1.00 0.00 C ATOM 590 O LYS A 44 -0.945 8.997 2.709 1.00 0.00 O ATOM 591 CB LYS A 44 -2.389 8.211 0.031 1.00 0.00 C ATOM 592 CG LYS A 44 -3.757 8.392 0.666 1.00 0.00 C ATOM 593 CD LYS A 44 -3.855 9.712 1.412 1.00 0.00 C ATOM 594 CE LYS A 44 -5.292 10.209 1.478 1.00 0.00 C ATOM 595 NZ LYS A 44 -6.221 9.155 1.974 1.00 0.00 N ATOM 0 H LYS A 44 -2.616 5.769 0.709 1.00 0.00 H new ATOM 0 HA LYS A 44 -0.382 7.651 0.565 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -1.978 9.191 -0.212 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -2.503 7.671 -0.909 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -4.526 8.351 -0.106 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -3.952 7.569 1.354 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -3.464 9.590 2.422 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -3.233 10.458 0.917 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -5.346 11.078 2.133 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -5.609 10.536 0.488 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -7.107 9.596 2.293 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -6.425 8.483 1.207 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -5.780 8.650 2.769 1.00 0.00 H new ATOM 609 N TYR A 45 -2.226 7.209 3.184 1.00 0.00 N ATOM 610 CA TYR A 45 -2.409 7.576 4.584 1.00 0.00 C ATOM 611 C TYR A 45 -1.064 7.725 5.289 1.00 0.00 C ATOM 612 O TYR A 45 -0.855 8.658 6.063 1.00 0.00 O ATOM 613 CB TYR A 45 -3.260 6.527 5.300 1.00 0.00 C ATOM 614 CG TYR A 45 -4.737 6.850 5.311 1.00 0.00 C ATOM 615 CD1 TYR A 45 -5.455 6.952 4.125 1.00 0.00 C ATOM 616 CD2 TYR A 45 -5.416 7.054 6.506 1.00 0.00 C ATOM 617 CE1 TYR A 45 -6.804 7.247 4.130 1.00 0.00 C ATOM 618 CE2 TYR A 45 -6.766 7.348 6.521 1.00 0.00 C ATOM 619 CZ TYR A 45 -7.455 7.443 5.329 1.00 0.00 C ATOM 620 OH TYR A 45 -8.800 7.738 5.339 1.00 0.00 O ATOM 0 H TYR A 45 -2.694 6.345 2.910 1.00 0.00 H new ATOM 0 HA TYR A 45 -2.924 8.536 4.617 1.00 0.00 H new ATOM 0 HB2 TYR A 45 -3.112 5.561 4.818 1.00 0.00 H new ATOM 0 HB3 TYR A 45 -2.911 6.428 6.328 1.00 0.00 H new ATOM 0 HD1 TYR A 45 -4.949 6.798 3.183 1.00 0.00 H new ATOM 0 HD2 TYR A 45 -4.879 6.981 7.440 1.00 0.00 H new ATOM 0 HE1 TYR A 45 -7.346 7.324 3.199 1.00 0.00 H new ATOM 0 HE2 TYR A 45 -7.278 7.502 7.459 1.00 0.00 H new ATOM 0 HH TYR A 45 -9.105 7.845 6.264 1.00 0.00 H new ATOM 630 N PHE A 46 -0.154 6.795 5.015 1.00 0.00 N ATOM 631 CA PHE A 46 1.171 6.821 5.621 1.00 0.00 C ATOM 632 C PHE A 46 2.254 6.967 4.556 1.00 0.00 C ATOM 633 O PHE A 46 2.350 6.154 3.638 1.00 0.00 O ATOM 634 CB PHE A 46 1.408 5.545 6.433 1.00 0.00 C ATOM 635 CG PHE A 46 0.200 5.090 7.200 1.00 0.00 C ATOM 636 CD1 PHE A 46 -0.815 4.389 6.570 1.00 0.00 C ATOM 637 CD2 PHE A 46 0.079 5.364 8.553 1.00 0.00 C ATOM 638 CE1 PHE A 46 -1.928 3.969 7.274 1.00 0.00 C ATOM 639 CE2 PHE A 46 -1.031 4.946 9.263 1.00 0.00 C ATOM 640 CZ PHE A 46 -2.035 4.247 8.622 1.00 0.00 C ATOM 0 H PHE A 46 -0.311 6.015 4.377 1.00 0.00 H new ATOM 0 HA PHE A 46 1.222 7.683 6.286 1.00 0.00 H new ATOM 0 HB2 PHE A 46 1.722 4.748 5.759 1.00 0.00 H new ATOM 0 HB3 PHE A 46 2.229 5.715 7.130 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -0.736 4.168 5.516 1.00 0.00 H new ATOM 0 HD2 PHE A 46 0.861 5.911 9.059 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -2.713 3.424 6.770 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -1.113 5.166 10.317 1.00 0.00 H new ATOM 0 HZ PHE A 46 -2.903 3.918 9.175 1.00 0.00 H new ATOM 650 N GLN A 47 3.066 8.012 4.687 1.00 0.00 N ATOM 651 CA GLN A 47 4.141 8.267 3.736 1.00 0.00 C ATOM 652 C GLN A 47 5.251 7.232 3.879 1.00 0.00 C ATOM 653 O GLN A 47 6.047 7.031 2.961 1.00 0.00 O ATOM 654 CB GLN A 47 4.708 9.673 3.940 1.00 0.00 C ATOM 655 CG GLN A 47 5.453 10.211 2.729 1.00 0.00 C ATOM 656 CD GLN A 47 4.519 10.707 1.643 1.00 0.00 C ATOM 657 OE1 GLN A 47 4.627 10.307 0.483 1.00 0.00 O ATOM 658 NE2 GLN A 47 3.592 11.583 2.012 1.00 0.00 N ATOM 0 H GLN A 47 2.999 8.695 5.442 1.00 0.00 H new ATOM 0 HA GLN A 47 3.728 8.192 2.730 1.00 0.00 H new ATOM 0 HB2 GLN A 47 3.892 10.353 4.185 1.00 0.00 H new ATOM 0 HB3 GLN A 47 5.383 9.663 4.796 1.00 0.00 H new ATOM 0 HG2 GLN A 47 6.106 11.026 3.041 1.00 0.00 H new ATOM 0 HG3 GLN A 47 6.093 9.427 2.323 1.00 0.00 H new ATOM 0 HE21 GLN A 47 3.537 11.888 2.984 1.00 0.00 H new ATOM 0 HE22 GLN A 47 2.935 11.951 1.324 1.00 0.00 H new ATOM 667 N GLN A 48 5.300 6.579 5.035 1.00 0.00 N ATOM 668 CA GLN A 48 6.314 5.565 5.299 1.00 0.00 C ATOM 669 C GLN A 48 5.672 4.206 5.556 1.00 0.00 C ATOM 670 O GLN A 48 4.448 4.088 5.621 1.00 0.00 O ATOM 671 CB GLN A 48 7.173 5.972 6.497 1.00 0.00 C ATOM 672 CG GLN A 48 8.129 7.116 6.201 1.00 0.00 C ATOM 673 CD GLN A 48 9.402 7.040 7.019 1.00 0.00 C ATOM 674 OE1 GLN A 48 10.506 7.050 6.474 1.00 0.00 O ATOM 675 NE2 GLN A 48 9.256 6.963 8.337 1.00 0.00 N ATOM 0 H GLN A 48 4.649 6.734 5.805 1.00 0.00 H new ATOM 0 HA GLN A 48 6.949 5.485 4.417 1.00 0.00 H new ATOM 0 HB2 GLN A 48 6.520 6.260 7.321 1.00 0.00 H new ATOM 0 HB3 GLN A 48 7.747 5.108 6.832 1.00 0.00 H new ATOM 0 HG2 GLN A 48 8.382 7.108 5.141 1.00 0.00 H new ATOM 0 HG3 GLN A 48 7.629 8.063 6.402 1.00 0.00 H new ATOM 0 HE21 GLN A 48 8.322 6.958 8.747 1.00 0.00 H new ATOM 0 HE22 GLN A 48 10.078 6.909 8.939 1.00 0.00 H new ATOM 684 N CYS A 49 6.505 3.181 5.700 1.00 0.00 N ATOM 685 CA CYS A 49 6.020 1.830 5.950 1.00 0.00 C ATOM 686 C CYS A 49 5.691 1.632 7.426 1.00 0.00 C ATOM 687 O CYS A 49 6.543 1.782 8.302 1.00 0.00 O ATOM 688 CB CYS A 49 7.062 0.801 5.507 1.00 0.00 C ATOM 689 SG CYS A 49 6.415 -0.896 5.356 1.00 0.00 S ATOM 0 H CYS A 49 7.521 3.261 5.648 1.00 0.00 H new ATOM 0 HA CYS A 49 5.108 1.687 5.371 1.00 0.00 H new ATOM 0 HB2 CYS A 49 7.474 1.108 4.546 1.00 0.00 H new ATOM 0 HB3 CYS A 49 7.885 0.802 6.222 1.00 0.00 H new ATOM 0 HG CYS A 49 5.118 -0.875 5.439 1.00 0.00 H new ATOM 694 N PRO A 50 4.426 1.290 7.711 1.00 0.00 N ATOM 695 CA PRO A 50 3.955 1.064 9.080 1.00 0.00 C ATOM 696 C PRO A 50 4.540 -0.203 9.693 1.00 0.00 C ATOM 697 O PRO A 50 4.132 -0.627 10.774 1.00 0.00 O ATOM 698 CB PRO A 50 2.440 0.929 8.917 1.00 0.00 C ATOM 699 CG PRO A 50 2.249 0.465 7.514 1.00 0.00 C ATOM 700 CD PRO A 50 3.358 1.095 6.716 1.00 0.00 C ATOM 0 HA PRO A 50 4.255 1.869 9.751 1.00 0.00 H new ATOM 0 HB2 PRO A 50 2.027 0.215 9.630 1.00 0.00 H new ATOM 0 HB3 PRO A 50 1.937 1.880 9.091 1.00 0.00 H new ATOM 0 HG2 PRO A 50 2.293 -0.622 7.453 1.00 0.00 H new ATOM 0 HG3 PRO A 50 1.273 0.766 7.132 1.00 0.00 H new ATOM 0 HD2 PRO A 50 3.682 0.450 5.900 1.00 0.00 H new ATOM 0 HD3 PRO A 50 3.046 2.040 6.271 1.00 0.00 H new ATOM 708 N MET A 51 5.498 -0.805 8.995 1.00 0.00 N ATOM 709 CA MET A 51 6.140 -2.023 9.473 1.00 0.00 C ATOM 710 C MET A 51 7.633 -1.802 9.692 1.00 0.00 C ATOM 711 O MET A 51 8.139 -1.961 10.804 1.00 0.00 O ATOM 712 CB MET A 51 5.923 -3.164 8.477 1.00 0.00 C ATOM 713 CG MET A 51 4.519 -3.746 8.517 1.00 0.00 C ATOM 714 SD MET A 51 4.457 -5.450 7.930 1.00 0.00 S ATOM 715 CE MET A 51 4.985 -5.242 6.231 1.00 0.00 C ATOM 0 H MET A 51 5.846 -0.469 8.097 1.00 0.00 H new ATOM 0 HA MET A 51 5.687 -2.291 10.427 1.00 0.00 H new ATOM 0 HB2 MET A 51 6.128 -2.801 7.470 1.00 0.00 H new ATOM 0 HB3 MET A 51 6.642 -3.957 8.683 1.00 0.00 H new ATOM 0 HG2 MET A 51 4.141 -3.704 9.539 1.00 0.00 H new ATOM 0 HG3 MET A 51 3.857 -3.131 7.907 1.00 0.00 H new ATOM 0 HE1 MET A 51 4.930 -6.200 5.713 1.00 0.00 H new ATOM 0 HE2 MET A 51 4.335 -4.522 5.733 1.00 0.00 H new ATOM 0 HE3 MET A 51 6.012 -4.877 6.211 1.00 0.00 H new ATOM 725 N CYS A 52 8.335 -1.434 8.625 1.00 0.00 N ATOM 726 CA CYS A 52 9.771 -1.192 8.700 1.00 0.00 C ATOM 727 C CYS A 52 10.063 0.297 8.859 1.00 0.00 C ATOM 728 O CYS A 52 11.168 0.686 9.237 1.00 0.00 O ATOM 729 CB CYS A 52 10.465 -1.728 7.446 1.00 0.00 C ATOM 730 SG CYS A 52 9.931 -0.927 5.900 1.00 0.00 S ATOM 0 H CYS A 52 7.932 -1.297 7.698 1.00 0.00 H new ATOM 0 HA CYS A 52 10.158 -1.716 9.574 1.00 0.00 H new ATOM 0 HB2 CYS A 52 11.542 -1.599 7.556 1.00 0.00 H new ATOM 0 HB3 CYS A 52 10.279 -2.799 7.371 1.00 0.00 H new ATOM 0 HG CYS A 52 8.662 -1.143 5.715 1.00 0.00 H new ATOM 735 N ARG A 53 9.065 1.125 8.567 1.00 0.00 N ATOM 736 CA ARG A 53 9.214 2.571 8.678 1.00 0.00 C ATOM 737 C ARG A 53 10.308 3.077 7.740 1.00 0.00 C ATOM 738 O ARG A 53 11.183 3.840 8.148 1.00 0.00 O ATOM 739 CB ARG A 53 9.542 2.963 10.119 1.00 0.00 C ATOM 740 CG ARG A 53 8.538 2.443 11.135 1.00 0.00 C ATOM 741 CD ARG A 53 7.244 3.239 11.098 1.00 0.00 C ATOM 742 NE ARG A 53 6.594 3.291 12.405 1.00 0.00 N ATOM 743 CZ ARG A 53 6.897 4.184 13.341 1.00 0.00 C ATOM 744 NH1 ARG A 53 7.834 5.094 13.114 1.00 0.00 N ATOM 745 NH2 ARG A 53 6.263 4.167 14.505 1.00 0.00 N ATOM 0 H ARG A 53 8.144 0.819 8.252 1.00 0.00 H new ATOM 0 HA ARG A 53 8.269 3.032 8.390 1.00 0.00 H new ATOM 0 HB2 ARG A 53 10.532 2.585 10.373 1.00 0.00 H new ATOM 0 HB3 ARG A 53 9.588 4.050 10.190 1.00 0.00 H new ATOM 0 HG2 ARG A 53 8.326 1.393 10.934 1.00 0.00 H new ATOM 0 HG3 ARG A 53 8.970 2.495 12.134 1.00 0.00 H new ATOM 0 HD2 ARG A 53 7.452 4.253 10.756 1.00 0.00 H new ATOM 0 HD3 ARG A 53 6.564 2.792 10.373 1.00 0.00 H new ATOM 0 HE ARG A 53 5.868 2.605 12.610 1.00 0.00 H new ATOM 0 HH11 ARG A 53 8.324 5.109 12.219 1.00 0.00 H new ATOM 0 HH12 ARG A 53 8.065 5.779 13.834 1.00 0.00 H new ATOM 0 HH21 ARG A 53 5.542 3.468 14.683 1.00 0.00 H new ATOM 0 HH22 ARG A 53 6.496 4.853 15.223 1.00 0.00 H new ATOM 759 N GLN A 54 10.249 2.647 6.484 1.00 0.00 N ATOM 760 CA GLN A 54 11.235 3.055 5.490 1.00 0.00 C ATOM 761 C GLN A 54 10.644 4.080 4.529 1.00 0.00 C ATOM 762 O GLN A 54 9.615 3.836 3.899 1.00 0.00 O ATOM 763 CB GLN A 54 11.740 1.840 4.712 1.00 0.00 C ATOM 764 CG GLN A 54 13.182 1.970 4.249 1.00 0.00 C ATOM 765 CD GLN A 54 13.843 0.626 4.014 1.00 0.00 C ATOM 766 OE1 GLN A 54 14.700 0.199 4.787 1.00 0.00 O ATOM 767 NE2 GLN A 54 13.447 -0.050 2.940 1.00 0.00 N ATOM 0 H GLN A 54 9.529 2.017 6.130 1.00 0.00 H new ATOM 0 HA GLN A 54 12.073 3.515 6.013 1.00 0.00 H new ATOM 0 HB2 GLN A 54 11.647 0.953 5.339 1.00 0.00 H new ATOM 0 HB3 GLN A 54 11.101 1.684 3.843 1.00 0.00 H new ATOM 0 HG2 GLN A 54 13.213 2.552 3.328 1.00 0.00 H new ATOM 0 HG3 GLN A 54 13.751 2.525 4.995 1.00 0.00 H new ATOM 0 HE21 GLN A 54 12.733 0.341 2.326 1.00 0.00 H new ATOM 0 HE22 GLN A 54 13.857 -0.960 2.730 1.00 0.00 H new ATOM 776 N PHE A 55 11.302 5.230 4.419 1.00 0.00 N ATOM 777 CA PHE A 55 10.842 6.293 3.534 1.00 0.00 C ATOM 778 C PHE A 55 10.389 5.727 2.192 1.00 0.00 C ATOM 779 O PHE A 55 11.179 5.131 1.459 1.00 0.00 O ATOM 780 CB PHE A 55 11.953 7.323 3.317 1.00 0.00 C ATOM 781 CG PHE A 55 11.785 8.132 2.063 1.00 0.00 C ATOM 782 CD1 PHE A 55 10.755 9.053 1.950 1.00 0.00 C ATOM 783 CD2 PHE A 55 12.655 7.972 0.997 1.00 0.00 C ATOM 784 CE1 PHE A 55 10.598 9.798 0.797 1.00 0.00 C ATOM 785 CE2 PHE A 55 12.503 8.715 -0.158 1.00 0.00 C ATOM 786 CZ PHE A 55 11.473 9.630 -0.258 1.00 0.00 C ATOM 0 H PHE A 55 12.156 5.449 4.932 1.00 0.00 H new ATOM 0 HA PHE A 55 9.991 6.782 4.008 1.00 0.00 H new ATOM 0 HB2 PHE A 55 11.985 7.997 4.173 1.00 0.00 H new ATOM 0 HB3 PHE A 55 12.913 6.808 3.281 1.00 0.00 H new ATOM 0 HD1 PHE A 55 10.068 9.190 2.772 1.00 0.00 H new ATOM 0 HD2 PHE A 55 13.462 7.258 1.070 1.00 0.00 H new ATOM 0 HE1 PHE A 55 9.791 10.512 0.721 1.00 0.00 H new ATOM 0 HE2 PHE A 55 13.189 8.581 -0.982 1.00 0.00 H new ATOM 0 HZ PHE A 55 11.352 10.213 -1.159 1.00 0.00 H new ATOM 796 N VAL A 56 9.112 5.915 1.876 1.00 0.00 N ATOM 797 CA VAL A 56 8.553 5.424 0.622 1.00 0.00 C ATOM 798 C VAL A 56 8.927 6.335 -0.541 1.00 0.00 C ATOM 799 O VAL A 56 8.321 7.388 -0.736 1.00 0.00 O ATOM 800 CB VAL A 56 7.019 5.310 0.699 1.00 0.00 C ATOM 801 CG1 VAL A 56 6.460 4.743 -0.598 1.00 0.00 C ATOM 802 CG2 VAL A 56 6.606 4.453 1.886 1.00 0.00 C ATOM 0 H VAL A 56 8.444 6.404 2.472 1.00 0.00 H new ATOM 0 HA VAL A 56 8.976 4.434 0.453 1.00 0.00 H new ATOM 0 HB VAL A 56 6.605 6.308 0.840 1.00 0.00 H new ATOM 0 HG11 VAL A 56 5.375 4.670 -0.525 1.00 0.00 H new ATOM 0 HG12 VAL A 56 6.724 5.400 -1.426 1.00 0.00 H new ATOM 0 HG13 VAL A 56 6.880 3.752 -0.773 1.00 0.00 H new ATOM 0 HG21 VAL A 56 5.519 4.384 1.924 1.00 0.00 H new ATOM 0 HG22 VAL A 56 7.030 3.454 1.779 1.00 0.00 H new ATOM 0 HG23 VAL A 56 6.973 4.906 2.807 1.00 0.00 H new ATOM 812 N GLN A 57 9.930 5.921 -1.310 1.00 0.00 N ATOM 813 CA GLN A 57 10.385 6.701 -2.455 1.00 0.00 C ATOM 814 C GLN A 57 9.566 6.372 -3.698 1.00 0.00 C ATOM 815 O GLN A 57 9.353 7.228 -4.556 1.00 0.00 O ATOM 816 CB GLN A 57 11.868 6.436 -2.722 1.00 0.00 C ATOM 817 CG GLN A 57 12.124 5.177 -3.534 1.00 0.00 C ATOM 818 CD GLN A 57 13.601 4.911 -3.746 1.00 0.00 C ATOM 819 OE1 GLN A 57 14.324 5.748 -4.288 1.00 0.00 O ATOM 820 NE2 GLN A 57 14.059 3.740 -3.319 1.00 0.00 N ATOM 0 H GLN A 57 10.442 5.051 -1.161 1.00 0.00 H new ATOM 0 HA GLN A 57 10.248 7.757 -2.221 1.00 0.00 H new ATOM 0 HB2 GLN A 57 12.292 7.291 -3.249 1.00 0.00 H new ATOM 0 HB3 GLN A 57 12.392 6.357 -1.769 1.00 0.00 H new ATOM 0 HG2 GLN A 57 11.674 4.324 -3.026 1.00 0.00 H new ATOM 0 HG3 GLN A 57 11.632 5.267 -4.502 1.00 0.00 H new ATOM 0 HE21 GLN A 57 13.425 3.076 -2.875 1.00 0.00 H new ATOM 0 HE22 GLN A 57 15.045 3.505 -3.435 1.00 0.00 H new ATOM 829 N GLU A 58 9.110 5.127 -3.788 1.00 0.00 N ATOM 830 CA GLU A 58 8.315 4.686 -4.929 1.00 0.00 C ATOM 831 C GLU A 58 7.296 3.631 -4.505 1.00 0.00 C ATOM 832 O GLU A 58 7.557 2.823 -3.614 1.00 0.00 O ATOM 833 CB GLU A 58 9.222 4.123 -6.024 1.00 0.00 C ATOM 834 CG GLU A 58 10.345 3.247 -5.495 1.00 0.00 C ATOM 835 CD GLU A 58 11.576 3.278 -6.379 1.00 0.00 C ATOM 836 OE1 GLU A 58 12.330 4.272 -6.308 1.00 0.00 O ATOM 837 OE2 GLU A 58 11.787 2.311 -7.139 1.00 0.00 O ATOM 0 H GLU A 58 9.277 4.406 -3.086 1.00 0.00 H new ATOM 0 HA GLU A 58 7.778 5.550 -5.321 1.00 0.00 H new ATOM 0 HB2 GLU A 58 8.618 3.543 -6.721 1.00 0.00 H new ATOM 0 HB3 GLU A 58 9.653 4.950 -6.588 1.00 0.00 H new ATOM 0 HG2 GLU A 58 10.615 3.576 -4.491 1.00 0.00 H new ATOM 0 HG3 GLU A 58 9.990 2.220 -5.409 1.00 0.00 H new ATOM 844 N SER A 59 6.135 3.647 -5.152 1.00 0.00 N ATOM 845 CA SER A 59 5.074 2.695 -4.840 1.00 0.00 C ATOM 846 C SER A 59 4.263 2.359 -6.087 1.00 0.00 C ATOM 847 O SER A 59 3.740 3.247 -6.761 1.00 0.00 O ATOM 848 CB SER A 59 4.154 3.261 -3.757 1.00 0.00 C ATOM 849 OG SER A 59 4.897 3.678 -2.625 1.00 0.00 O ATOM 0 H SER A 59 5.905 4.307 -5.894 1.00 0.00 H new ATOM 0 HA SER A 59 5.537 1.780 -4.471 1.00 0.00 H new ATOM 0 HB2 SER A 59 3.591 4.104 -4.157 1.00 0.00 H new ATOM 0 HB3 SER A 59 3.427 2.505 -3.461 1.00 0.00 H new ATOM 0 HG SER A 59 4.624 3.154 -1.843 1.00 0.00 H new ATOM 855 N PHE A 60 4.162 1.068 -6.390 1.00 0.00 N ATOM 856 CA PHE A 60 3.416 0.613 -7.557 1.00 0.00 C ATOM 857 C PHE A 60 2.414 -0.472 -7.173 1.00 0.00 C ATOM 858 O PHE A 60 2.676 -1.289 -6.290 1.00 0.00 O ATOM 859 CB PHE A 60 4.373 0.083 -8.627 1.00 0.00 C ATOM 860 CG PHE A 60 5.033 -1.212 -8.252 1.00 0.00 C ATOM 861 CD1 PHE A 60 4.296 -2.384 -8.174 1.00 0.00 C ATOM 862 CD2 PHE A 60 6.390 -1.260 -7.977 1.00 0.00 C ATOM 863 CE1 PHE A 60 4.901 -3.577 -7.829 1.00 0.00 C ATOM 864 CE2 PHE A 60 7.000 -2.451 -7.632 1.00 0.00 C ATOM 865 CZ PHE A 60 6.255 -3.612 -7.558 1.00 0.00 C ATOM 0 H PHE A 60 4.588 0.319 -5.843 1.00 0.00 H new ATOM 0 HA PHE A 60 2.867 1.464 -7.960 1.00 0.00 H new ATOM 0 HB2 PHE A 60 3.824 -0.055 -9.558 1.00 0.00 H new ATOM 0 HB3 PHE A 60 5.142 0.831 -8.818 1.00 0.00 H new ATOM 0 HD1 PHE A 60 3.237 -2.364 -8.385 1.00 0.00 H new ATOM 0 HD2 PHE A 60 6.978 -0.356 -8.033 1.00 0.00 H new ATOM 0 HE1 PHE A 60 4.315 -4.482 -7.771 1.00 0.00 H new ATOM 0 HE2 PHE A 60 8.059 -2.474 -7.420 1.00 0.00 H new ATOM 0 HZ PHE A 60 6.730 -4.544 -7.289 1.00 0.00 H new ATOM 875 N ALA A 61 1.266 -0.473 -7.843 1.00 0.00 N ATOM 876 CA ALA A 61 0.226 -1.458 -7.573 1.00 0.00 C ATOM 877 C ALA A 61 0.633 -2.839 -8.075 1.00 0.00 C ATOM 878 O ALA A 61 1.013 -3.002 -9.236 1.00 0.00 O ATOM 879 CB ALA A 61 -1.086 -1.028 -8.211 1.00 0.00 C ATOM 0 H ALA A 61 1.033 0.197 -8.576 1.00 0.00 H new ATOM 0 HA ALA A 61 0.090 -1.519 -6.493 1.00 0.00 H new ATOM 0 HB1 ALA A 61 -1.854 -1.773 -8.001 1.00 0.00 H new ATOM 0 HB2 ALA A 61 -1.392 -0.066 -7.800 1.00 0.00 H new ATOM 0 HB3 ALA A 61 -0.954 -0.937 -9.289 1.00 0.00 H new ATOM 885 N LEU A 62 0.554 -3.831 -7.195 1.00 0.00 N ATOM 886 CA LEU A 62 0.915 -5.199 -7.550 1.00 0.00 C ATOM 887 C LEU A 62 0.363 -5.570 -8.923 1.00 0.00 C ATOM 888 O LEU A 62 1.070 -6.142 -9.752 1.00 0.00 O ATOM 889 CB LEU A 62 0.390 -6.176 -6.496 1.00 0.00 C ATOM 890 CG LEU A 62 0.915 -5.976 -5.074 1.00 0.00 C ATOM 891 CD1 LEU A 62 -0.072 -6.530 -4.058 1.00 0.00 C ATOM 892 CD2 LEU A 62 2.277 -6.632 -4.911 1.00 0.00 C ATOM 0 H LEU A 62 0.243 -3.714 -6.231 1.00 0.00 H new ATOM 0 HA LEU A 62 2.002 -5.263 -7.587 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -0.697 -6.105 -6.474 1.00 0.00 H new ATOM 0 HB3 LEU A 62 0.637 -7.189 -6.814 1.00 0.00 H new ATOM 0 HG LEU A 62 1.026 -4.907 -4.895 1.00 0.00 H new ATOM 0 HD11 LEU A 62 0.318 -6.379 -3.052 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -1.026 -6.013 -4.158 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -0.216 -7.596 -4.235 1.00 0.00 H new ATOM 0 HD21 LEU A 62 2.635 -6.479 -3.893 1.00 0.00 H new ATOM 0 HD22 LEU A 62 2.192 -7.700 -5.110 1.00 0.00 H new ATOM 0 HD23 LEU A 62 2.982 -6.187 -5.614 1.00 0.00 H new