USER MOD reduce.3.24.130724 H: found=0, std=0, add=345, rem=0, adj=15 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 -71:sc= -2.12! USER MOD Set 1.2: A 35 HIS : no HD1:sc= -1.25 K(o=-5,f=-6.4) USER MOD Set 1.3: A 37 CYS SG : rot -40:sc= -0.249 USER MOD Set 1.4: A 49 CYS SG : rot 16:sc= 0.293 USER MOD Set 1.5: A 51 MET CE :methyl -137:sc= -0.385 (180deg=-1.04) USER MOD Set 1.6: A 52 CYS SG : rot -70:sc= -1.24 USER MOD Set 2.1: A 18 CYS SG : rot 161:sc= 0.19 USER MOD Set 2.2: A 21 CYS SG : rot -49:sc= 0.755 USER MOD Set 2.3: A 39 CYS SG : rot 141:sc= -0.557 USER MOD Set 2.4: A 42 CYS SG : rot 126:sc= 0.377 USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 ASN : amide:sc= -0.14 K(o=-0.14,f=-1.1!) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 ASN :FLIP amide:sc= -0.229 F(o=-1,f=-0.23) USER MOD Single : A 36 THR OG1 : rot 53:sc= 0.146 USER MOD Single : A 44 LYS NZ :NH3+ 170:sc= -0.133 (180deg=-0.158) USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 47 GLN : amide:sc= 0 X(o=0,f=-0.0075) USER MOD Single : A 48 GLN : amide:sc= -0.15 X(o=-0.15,f=0) USER MOD Single : A 54 GLN : amide:sc= 0 K(o=0,f=-0.55) USER MOD Single : A 57 GLN : amide:sc= -0.0883 X(o=-0.088,f=0.17) USER MOD Single : A 59 SER OG : rot 18:sc= 0.39 USER MOD ----------------------------------------------------------------- ATOM 211 N CYS A 18 -4.160 -5.735 5.015 1.00 0.00 N ATOM 212 CA CYS A 18 -3.752 -4.431 5.524 1.00 0.00 C ATOM 213 C CYS A 18 -3.647 -4.450 7.046 1.00 0.00 C ATOM 214 O CYS A 18 -4.507 -5.005 7.732 1.00 0.00 O ATOM 215 CB CYS A 18 -4.745 -3.355 5.084 1.00 0.00 C ATOM 216 SG CYS A 18 -4.409 -1.704 5.777 1.00 0.00 S ATOM 0 HA CYS A 18 -2.770 -4.199 5.112 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.735 -3.289 3.996 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.750 -3.662 5.375 1.00 0.00 H new ATOM 0 HG CYS A 18 -5.018 -0.803 5.065 1.00 0.00 H new ATOM 221 N VAL A 19 -2.587 -3.841 7.569 1.00 0.00 N ATOM 222 CA VAL A 19 -2.370 -3.787 9.009 1.00 0.00 C ATOM 223 C VAL A 19 -2.716 -2.410 9.566 1.00 0.00 C ATOM 224 O VAL A 19 -2.089 -1.935 10.513 1.00 0.00 O ATOM 225 CB VAL A 19 -0.911 -4.122 9.370 1.00 0.00 C ATOM 226 CG1 VAL A 19 -0.496 -5.444 8.742 1.00 0.00 C ATOM 227 CG2 VAL A 19 0.017 -2.999 8.931 1.00 0.00 C ATOM 0 H VAL A 19 -1.865 -3.378 7.016 1.00 0.00 H new ATOM 0 HA VAL A 19 -3.028 -4.533 9.456 1.00 0.00 H new ATOM 0 HB VAL A 19 -0.836 -4.222 10.453 1.00 0.00 H new ATOM 0 HG11 VAL A 19 0.538 -5.664 9.008 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -1.143 -6.240 9.110 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -0.585 -5.376 7.658 1.00 0.00 H new ATOM 0 HG21 VAL A 19 1.044 -3.252 9.194 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -0.059 -2.865 7.852 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -0.268 -2.074 9.432 1.00 0.00 H new ATOM 237 N VAL A 20 -3.719 -1.772 8.970 1.00 0.00 N ATOM 238 CA VAL A 20 -4.150 -0.450 9.407 1.00 0.00 C ATOM 239 C VAL A 20 -5.661 -0.401 9.603 1.00 0.00 C ATOM 240 O VAL A 20 -6.151 0.096 10.617 1.00 0.00 O ATOM 241 CB VAL A 20 -3.739 0.637 8.395 1.00 0.00 C ATOM 242 CG1 VAL A 20 -4.298 1.990 8.809 1.00 0.00 C ATOM 243 CG2 VAL A 20 -2.225 0.694 8.261 1.00 0.00 C ATOM 0 H VAL A 20 -4.248 -2.150 8.184 1.00 0.00 H new ATOM 0 HA VAL A 20 -3.657 -0.255 10.359 1.00 0.00 H new ATOM 0 HB VAL A 20 -4.157 0.381 7.422 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -3.998 2.745 8.083 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -5.386 1.937 8.849 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -3.911 2.258 9.792 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -1.952 1.467 7.542 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -1.783 0.927 9.230 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -1.854 -0.271 7.915 1.00 0.00 H new ATOM 253 N CYS A 21 -6.396 -0.921 8.624 1.00 0.00 N ATOM 254 CA CYS A 21 -7.853 -0.938 8.688 1.00 0.00 C ATOM 255 C CYS A 21 -8.377 -2.368 8.770 1.00 0.00 C ATOM 256 O CYS A 21 -9.357 -2.641 9.461 1.00 0.00 O ATOM 257 CB CYS A 21 -8.445 -0.234 7.466 1.00 0.00 C ATOM 258 SG CYS A 21 -8.068 -1.053 5.882 1.00 0.00 S ATOM 0 H CYS A 21 -6.006 -1.336 7.778 1.00 0.00 H new ATOM 0 HA CYS A 21 -8.159 -0.406 9.589 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -9.527 -0.174 7.583 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -8.070 0.789 7.432 1.00 0.00 H new ATOM 0 HG CYS A 21 -6.796 -1.314 5.820 1.00 0.00 H new ATOM 263 N GLN A 22 -7.716 -3.276 8.058 1.00 0.00 N ATOM 264 CA GLN A 22 -8.116 -4.678 8.050 1.00 0.00 C ATOM 265 C GLN A 22 -9.503 -4.845 7.439 1.00 0.00 C ATOM 266 O GLN A 22 -10.339 -5.580 7.963 1.00 0.00 O ATOM 267 CB GLN A 22 -8.101 -5.243 9.471 1.00 0.00 C ATOM 268 CG GLN A 22 -6.729 -5.200 10.127 1.00 0.00 C ATOM 269 CD GLN A 22 -6.777 -5.558 11.600 1.00 0.00 C ATOM 270 OE1 GLN A 22 -6.971 -4.695 12.456 1.00 0.00 O ATOM 271 NE2 GLN A 22 -6.598 -6.839 11.903 1.00 0.00 N ATOM 0 H GLN A 22 -6.902 -3.066 7.480 1.00 0.00 H new ATOM 0 HA GLN A 22 -7.401 -5.230 7.440 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -8.806 -4.681 10.084 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -8.451 -6.275 9.447 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -6.061 -5.890 9.611 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -6.307 -4.202 10.013 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -6.440 -7.521 11.161 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -6.618 -7.140 12.877 1.00 0.00 H new ATOM 280 N ASN A 23 -9.742 -4.157 6.327 1.00 0.00 N ATOM 281 CA ASN A 23 -11.029 -4.228 5.645 1.00 0.00 C ATOM 282 C ASN A 23 -10.840 -4.406 4.142 1.00 0.00 C ATOM 283 O ASN A 23 -11.632 -5.074 3.480 1.00 0.00 O ATOM 284 CB ASN A 23 -11.846 -2.964 5.922 1.00 0.00 C ATOM 285 CG ASN A 23 -12.723 -3.100 7.152 1.00 0.00 C ATOM 286 OD1 ASN A 23 -13.257 -4.173 7.432 1.00 0.00 O ATOM 287 ND2 ASN A 23 -12.876 -2.009 7.892 1.00 0.00 N ATOM 0 H ASN A 23 -9.061 -3.544 5.879 1.00 0.00 H new ATOM 0 HA ASN A 23 -11.569 -5.093 6.029 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -11.170 -2.119 6.053 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -12.470 -2.741 5.057 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -13.455 -2.039 8.731 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -12.414 -1.141 7.622 1.00 0.00 H new ATOM 294 N GLY A 24 -9.780 -3.804 3.609 1.00 0.00 N ATOM 295 CA GLY A 24 -9.505 -3.908 2.189 1.00 0.00 C ATOM 296 C GLY A 24 -8.213 -4.647 1.901 1.00 0.00 C ATOM 297 O GLY A 24 -7.324 -4.715 2.752 1.00 0.00 O ATOM 0 H GLY A 24 -9.108 -3.247 4.136 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -10.331 -4.423 1.699 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -9.452 -2.908 1.758 1.00 0.00 H new ATOM 301 N THR A 25 -8.106 -5.204 0.699 1.00 0.00 N ATOM 302 CA THR A 25 -6.914 -5.944 0.302 1.00 0.00 C ATOM 303 C THR A 25 -5.802 -5.000 -0.141 1.00 0.00 C ATOM 304 O THR A 25 -6.046 -4.035 -0.866 1.00 0.00 O ATOM 305 CB THR A 25 -7.221 -6.931 -0.840 1.00 0.00 C ATOM 306 OG1 THR A 25 -6.064 -7.727 -1.123 1.00 0.00 O ATOM 307 CG2 THR A 25 -7.651 -6.189 -2.096 1.00 0.00 C ATOM 0 H THR A 25 -8.831 -5.157 -0.017 1.00 0.00 H new ATOM 0 HA THR A 25 -6.583 -6.504 1.177 1.00 0.00 H new ATOM 0 HB THR A 25 -8.039 -7.578 -0.522 1.00 0.00 H new ATOM 0 HG1 THR A 25 -6.267 -8.353 -1.849 1.00 0.00 H new ATOM 0 HG21 THR A 25 -7.862 -6.907 -2.888 1.00 0.00 H new ATOM 0 HG22 THR A 25 -8.548 -5.607 -1.885 1.00 0.00 H new ATOM 0 HG23 THR A 25 -6.851 -5.521 -2.416 1.00 0.00 H new ATOM 315 N VAL A 26 -4.581 -5.284 0.298 1.00 0.00 N ATOM 316 CA VAL A 26 -3.430 -4.460 -0.055 1.00 0.00 C ATOM 317 C VAL A 26 -2.904 -4.818 -1.440 1.00 0.00 C ATOM 318 O VAL A 26 -2.534 -5.962 -1.698 1.00 0.00 O ATOM 319 CB VAL A 26 -2.292 -4.617 0.972 1.00 0.00 C ATOM 320 CG1 VAL A 26 -2.647 -3.916 2.274 1.00 0.00 C ATOM 321 CG2 VAL A 26 -1.992 -6.089 1.214 1.00 0.00 C ATOM 0 H VAL A 26 -4.362 -6.079 0.899 1.00 0.00 H new ATOM 0 HA VAL A 26 -3.769 -3.424 -0.055 1.00 0.00 H new ATOM 0 HB VAL A 26 -1.395 -4.148 0.568 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -1.832 -4.038 2.987 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -2.807 -2.855 2.084 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -3.557 -4.352 2.686 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -1.186 -6.181 1.942 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -2.885 -6.584 1.596 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -1.690 -6.558 0.277 1.00 0.00 H new ATOM 331 N ASN A 27 -2.873 -3.829 -2.328 1.00 0.00 N ATOM 332 CA ASN A 27 -2.391 -4.039 -3.689 1.00 0.00 C ATOM 333 C ASN A 27 -1.347 -2.991 -4.063 1.00 0.00 C ATOM 334 O ASN A 27 -1.311 -2.514 -5.197 1.00 0.00 O ATOM 335 CB ASN A 27 -3.557 -3.990 -4.677 1.00 0.00 C ATOM 336 CG ASN A 27 -3.230 -4.671 -5.992 1.00 0.00 C ATOM 337 OD1 ASN A 27 -3.021 -3.876 -7.034 1.00 0.00 O flip ATOM 338 ND2 ASN A 27 -3.165 -5.898 -6.068 1.00 0.00 N flip ATOM 0 H ASN A 27 -3.176 -2.875 -2.130 1.00 0.00 H new ATOM 0 HA ASN A 27 -1.925 -5.023 -3.736 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -4.429 -4.468 -4.230 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -3.826 -2.951 -4.866 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -3.333 -6.470 -5.240 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -2.943 -6.343 -6.959 1.00 0.00 H new ATOM 345 N TRP A 28 -0.500 -2.639 -3.104 1.00 0.00 N ATOM 346 CA TRP A 28 0.545 -1.649 -3.333 1.00 0.00 C ATOM 347 C TRP A 28 1.800 -1.986 -2.534 1.00 0.00 C ATOM 348 O TRP A 28 1.721 -2.367 -1.366 1.00 0.00 O ATOM 349 CB TRP A 28 0.047 -0.254 -2.956 1.00 0.00 C ATOM 350 CG TRP A 28 -0.924 0.318 -3.945 1.00 0.00 C ATOM 351 CD1 TRP A 28 -2.269 0.091 -3.998 1.00 0.00 C ATOM 352 CD2 TRP A 28 -0.622 1.208 -5.026 1.00 0.00 C ATOM 353 NE1 TRP A 28 -2.823 0.788 -5.046 1.00 0.00 N ATOM 354 CE2 TRP A 28 -1.833 1.481 -5.692 1.00 0.00 C ATOM 355 CE3 TRP A 28 0.553 1.803 -5.494 1.00 0.00 C ATOM 356 CZ2 TRP A 28 -1.901 2.320 -6.799 1.00 0.00 C ATOM 357 CZ3 TRP A 28 0.484 2.636 -6.595 1.00 0.00 C ATOM 358 CH2 TRP A 28 -0.735 2.890 -7.237 1.00 0.00 C ATOM 0 H TRP A 28 -0.516 -3.024 -2.160 1.00 0.00 H new ATOM 0 HA TRP A 28 0.797 -1.663 -4.393 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -0.428 -0.298 -1.976 1.00 0.00 H new ATOM 0 HB3 TRP A 28 0.901 0.417 -2.867 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -2.817 -0.543 -3.317 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -3.811 0.789 -5.301 1.00 0.00 H new ATOM 0 HE3 TRP A 28 1.497 1.615 -5.005 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -2.840 2.515 -7.296 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 1.386 3.099 -6.967 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -0.756 3.548 -8.093 1.00 0.00 H new ATOM 369 N VAL A 29 2.959 -1.845 -3.172 1.00 0.00 N ATOM 370 CA VAL A 29 4.230 -2.134 -2.519 1.00 0.00 C ATOM 371 C VAL A 29 4.924 -0.851 -2.075 1.00 0.00 C ATOM 372 O VAL A 29 5.043 0.102 -2.847 1.00 0.00 O ATOM 373 CB VAL A 29 5.173 -2.919 -3.451 1.00 0.00 C ATOM 374 CG1 VAL A 29 4.548 -4.248 -3.845 1.00 0.00 C ATOM 375 CG2 VAL A 29 5.513 -2.094 -4.681 1.00 0.00 C ATOM 0 H VAL A 29 3.043 -1.533 -4.139 1.00 0.00 H new ATOM 0 HA VAL A 29 4.005 -2.743 -1.644 1.00 0.00 H new ATOM 0 HB VAL A 29 6.099 -3.126 -2.914 1.00 0.00 H new ATOM 0 HG11 VAL A 29 5.228 -4.789 -4.503 1.00 0.00 H new ATOM 0 HG12 VAL A 29 4.361 -4.841 -2.950 1.00 0.00 H new ATOM 0 HG13 VAL A 29 3.607 -4.068 -4.364 1.00 0.00 H new ATOM 0 HG21 VAL A 29 6.180 -2.664 -5.328 1.00 0.00 H new ATOM 0 HG22 VAL A 29 4.598 -1.855 -5.223 1.00 0.00 H new ATOM 0 HG23 VAL A 29 6.005 -1.171 -4.375 1.00 0.00 H new ATOM 385 N LEU A 30 5.380 -0.832 -0.828 1.00 0.00 N ATOM 386 CA LEU A 30 6.063 0.334 -0.280 1.00 0.00 C ATOM 387 C LEU A 30 7.572 0.222 -0.473 1.00 0.00 C ATOM 388 O LEU A 30 8.318 0.012 0.484 1.00 0.00 O ATOM 389 CB LEU A 30 5.738 0.489 1.207 1.00 0.00 C ATOM 390 CG LEU A 30 4.253 0.567 1.565 1.00 0.00 C ATOM 391 CD1 LEU A 30 4.071 0.632 3.073 1.00 0.00 C ATOM 392 CD2 LEU A 30 3.607 1.771 0.894 1.00 0.00 C ATOM 0 H LEU A 30 5.289 -1.612 -0.177 1.00 0.00 H new ATOM 0 HA LEU A 30 5.711 1.215 -0.816 1.00 0.00 H new ATOM 0 HB2 LEU A 30 6.177 -0.352 1.744 1.00 0.00 H new ATOM 0 HB3 LEU A 30 6.227 1.391 1.573 1.00 0.00 H new ATOM 0 HG LEU A 30 3.761 -0.335 1.200 1.00 0.00 H new ATOM 0 HD11 LEU A 30 3.008 0.687 3.309 1.00 0.00 H new ATOM 0 HD12 LEU A 30 4.498 -0.261 3.530 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.576 1.516 3.463 1.00 0.00 H new ATOM 0 HD21 LEU A 30 2.550 1.812 1.159 1.00 0.00 H new ATOM 0 HD22 LEU A 30 4.101 2.683 1.230 1.00 0.00 H new ATOM 0 HD23 LEU A 30 3.706 1.682 -0.188 1.00 0.00 H new ATOM 404 N LEU A 31 8.016 0.366 -1.718 1.00 0.00 N ATOM 405 CA LEU A 31 9.437 0.284 -2.037 1.00 0.00 C ATOM 406 C LEU A 31 10.230 1.336 -1.269 1.00 0.00 C ATOM 407 O LEU A 31 9.692 2.350 -0.823 1.00 0.00 O ATOM 408 CB LEU A 31 9.653 0.463 -3.541 1.00 0.00 C ATOM 409 CG LEU A 31 9.314 -0.745 -4.415 1.00 0.00 C ATOM 410 CD1 LEU A 31 8.905 -0.296 -5.810 1.00 0.00 C ATOM 411 CD2 LEU A 31 10.496 -1.700 -4.487 1.00 0.00 C ATOM 0 H LEU A 31 7.413 0.540 -2.522 1.00 0.00 H new ATOM 0 HA LEU A 31 9.794 -0.702 -1.739 1.00 0.00 H new ATOM 0 HB2 LEU A 31 9.053 1.309 -3.876 1.00 0.00 H new ATOM 0 HB3 LEU A 31 10.697 0.727 -3.709 1.00 0.00 H new ATOM 0 HG LEU A 31 8.474 -1.272 -3.963 1.00 0.00 H new ATOM 0 HD11 LEU A 31 8.667 -1.169 -6.418 1.00 0.00 H new ATOM 0 HD12 LEU A 31 8.029 0.349 -5.742 1.00 0.00 H new ATOM 0 HD13 LEU A 31 9.726 0.254 -6.270 1.00 0.00 H new ATOM 0 HD21 LEU A 31 10.236 -2.554 -5.113 1.00 0.00 H new ATOM 0 HD22 LEU A 31 11.355 -1.184 -4.915 1.00 0.00 H new ATOM 0 HD23 LEU A 31 10.744 -2.048 -3.484 1.00 0.00 H new ATOM 423 N PRO A 32 11.540 1.093 -1.112 1.00 0.00 N ATOM 424 CA PRO A 32 12.189 -0.112 -1.639 1.00 0.00 C ATOM 425 C PRO A 32 11.766 -1.372 -0.893 1.00 0.00 C ATOM 426 O PRO A 32 11.442 -2.389 -1.507 1.00 0.00 O ATOM 427 CB PRO A 32 13.679 0.166 -1.420 1.00 0.00 C ATOM 428 CG PRO A 32 13.722 1.127 -0.283 1.00 0.00 C ATOM 429 CD PRO A 32 12.487 1.973 -0.409 1.00 0.00 C ATOM 0 HA PRO A 32 11.924 -0.297 -2.680 1.00 0.00 H new ATOM 0 HB2 PRO A 32 14.222 -0.749 -1.185 1.00 0.00 H new ATOM 0 HB3 PRO A 32 14.138 0.589 -2.313 1.00 0.00 H new ATOM 0 HG2 PRO A 32 13.739 0.601 0.672 1.00 0.00 H new ATOM 0 HG3 PRO A 32 14.622 1.741 -0.325 1.00 0.00 H new ATOM 0 HD2 PRO A 32 12.106 2.275 0.566 1.00 0.00 H new ATOM 0 HD3 PRO A 32 12.681 2.886 -0.972 1.00 0.00 H new ATOM 437 N CYS A 33 11.771 -1.299 0.433 1.00 0.00 N ATOM 438 CA CYS A 33 11.388 -2.435 1.264 1.00 0.00 C ATOM 439 C CYS A 33 10.419 -3.349 0.520 1.00 0.00 C ATOM 440 O CYS A 33 10.547 -4.573 0.564 1.00 0.00 O ATOM 441 CB CYS A 33 10.749 -1.948 2.566 1.00 0.00 C ATOM 442 SG CYS A 33 8.936 -1.783 2.489 1.00 0.00 S ATOM 0 H CYS A 33 12.036 -0.465 0.956 1.00 0.00 H new ATOM 0 HA CYS A 33 12.288 -3.003 1.499 1.00 0.00 H new ATOM 0 HB2 CYS A 33 11.006 -2.642 3.366 1.00 0.00 H new ATOM 0 HB3 CYS A 33 11.180 -0.982 2.831 1.00 0.00 H new ATOM 0 HG CYS A 33 8.624 -0.767 1.740 1.00 0.00 H new ATOM 447 N ARG A 34 9.449 -2.747 -0.162 1.00 0.00 N ATOM 448 CA ARG A 34 8.459 -3.507 -0.914 1.00 0.00 C ATOM 449 C ARG A 34 7.552 -4.298 0.025 1.00 0.00 C ATOM 450 O ARG A 34 7.419 -5.515 -0.103 1.00 0.00 O ATOM 451 CB ARG A 34 9.150 -4.458 -1.894 1.00 0.00 C ATOM 452 CG ARG A 34 8.265 -4.886 -3.053 1.00 0.00 C ATOM 453 CD ARG A 34 9.078 -5.524 -4.168 1.00 0.00 C ATOM 454 NE ARG A 34 9.274 -6.955 -3.954 1.00 0.00 N ATOM 455 CZ ARG A 34 9.579 -7.809 -4.925 1.00 0.00 C ATOM 456 NH1 ARG A 34 9.725 -7.377 -6.170 1.00 0.00 N ATOM 457 NH2 ARG A 34 9.740 -9.097 -4.651 1.00 0.00 N ATOM 0 H ARG A 34 9.328 -1.735 -0.209 1.00 0.00 H new ATOM 0 HA ARG A 34 7.846 -2.801 -1.475 1.00 0.00 H new ATOM 0 HB2 ARG A 34 10.043 -3.973 -2.289 1.00 0.00 H new ATOM 0 HB3 ARG A 34 9.481 -5.345 -1.354 1.00 0.00 H new ATOM 0 HG2 ARG A 34 7.515 -5.593 -2.698 1.00 0.00 H new ATOM 0 HG3 ARG A 34 7.729 -4.020 -3.442 1.00 0.00 H new ATOM 0 HD2 ARG A 34 8.573 -5.366 -5.121 1.00 0.00 H new ATOM 0 HD3 ARG A 34 10.048 -5.032 -4.236 1.00 0.00 H new ATOM 0 HE ARG A 34 9.171 -7.319 -3.007 1.00 0.00 H new ATOM 0 HH11 ARG A 34 9.603 -6.387 -6.384 1.00 0.00 H new ATOM 0 HH12 ARG A 34 9.959 -8.035 -6.914 1.00 0.00 H new ATOM 0 HH21 ARG A 34 9.630 -9.433 -3.694 1.00 0.00 H new ATOM 0 HH22 ARG A 34 9.974 -9.752 -5.397 1.00 0.00 H new ATOM 471 N HIS A 35 6.932 -3.597 0.970 1.00 0.00 N ATOM 472 CA HIS A 35 6.038 -4.234 1.930 1.00 0.00 C ATOM 473 C HIS A 35 4.588 -3.834 1.671 1.00 0.00 C ATOM 474 O HIS A 35 4.209 -2.677 1.857 1.00 0.00 O ATOM 475 CB HIS A 35 6.436 -3.856 3.357 1.00 0.00 C ATOM 476 CG HIS A 35 7.747 -4.439 3.787 1.00 0.00 C ATOM 477 ND1 HIS A 35 8.440 -3.996 4.894 1.00 0.00 N ATOM 478 CD2 HIS A 35 8.491 -5.435 3.253 1.00 0.00 C ATOM 479 CE1 HIS A 35 9.554 -4.695 5.022 1.00 0.00 C ATOM 480 NE2 HIS A 35 9.610 -5.575 4.038 1.00 0.00 N ATOM 0 H HIS A 35 7.032 -2.589 1.091 1.00 0.00 H new ATOM 0 HA HIS A 35 6.125 -5.314 1.810 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.487 -2.770 3.436 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.657 -4.189 4.043 1.00 0.00 H new ATOM 0 HD2 HIS A 35 8.250 -6.013 2.373 1.00 0.00 H new ATOM 0 HE1 HIS A 35 10.293 -4.568 5.799 1.00 0.00 H new ATOM 0 HE2 HIS A 35 10.361 -6.248 3.886 1.00 0.00 H new ATOM 488 N THR A 36 3.782 -4.799 1.240 1.00 0.00 N ATOM 489 CA THR A 36 2.375 -4.548 0.954 1.00 0.00 C ATOM 490 C THR A 36 1.541 -4.568 2.230 1.00 0.00 C ATOM 491 O THR A 36 0.952 -5.592 2.581 1.00 0.00 O ATOM 492 CB THR A 36 1.808 -5.586 -0.033 1.00 0.00 C ATOM 493 OG1 THR A 36 2.212 -6.903 0.356 1.00 0.00 O ATOM 494 CG2 THR A 36 2.283 -5.302 -1.450 1.00 0.00 C ATOM 0 H THR A 36 4.080 -5.762 1.081 1.00 0.00 H new ATOM 0 HA THR A 36 2.317 -3.558 0.502 1.00 0.00 H new ATOM 0 HB THR A 36 0.720 -5.519 -0.012 1.00 0.00 H new ATOM 0 HG1 THR A 36 1.968 -7.057 1.293 1.00 0.00 H new ATOM 0 HG21 THR A 36 1.870 -6.048 -2.129 1.00 0.00 H new ATOM 0 HG22 THR A 36 1.949 -4.310 -1.754 1.00 0.00 H new ATOM 0 HG23 THR A 36 3.372 -5.344 -1.484 1.00 0.00 H new ATOM 502 N CYS A 37 1.495 -3.434 2.919 1.00 0.00 N ATOM 503 CA CYS A 37 0.734 -3.323 4.158 1.00 0.00 C ATOM 504 C CYS A 37 -0.102 -2.047 4.170 1.00 0.00 C ATOM 505 O CYS A 37 -0.251 -1.398 5.206 1.00 0.00 O ATOM 506 CB CYS A 37 1.675 -3.342 5.364 1.00 0.00 C ATOM 507 SG CYS A 37 3.141 -2.302 5.172 1.00 0.00 S ATOM 0 H CYS A 37 1.976 -2.578 2.641 1.00 0.00 H new ATOM 0 HA CYS A 37 0.061 -4.178 4.219 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.124 -3.016 6.246 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.992 -4.368 5.548 1.00 0.00 H new ATOM 0 HG CYS A 37 3.587 -2.401 3.955 1.00 0.00 H new ATOM 513 N LEU A 38 -0.644 -1.690 3.011 1.00 0.00 N ATOM 514 CA LEU A 38 -1.464 -0.490 2.886 1.00 0.00 C ATOM 515 C LEU A 38 -2.377 -0.578 1.668 1.00 0.00 C ATOM 516 O LEU A 38 -1.908 -0.650 0.530 1.00 0.00 O ATOM 517 CB LEU A 38 -0.574 0.751 2.783 1.00 0.00 C ATOM 518 CG LEU A 38 0.110 1.195 4.076 1.00 0.00 C ATOM 519 CD1 LEU A 38 0.948 2.442 3.835 1.00 0.00 C ATOM 520 CD2 LEU A 38 -0.921 1.446 5.166 1.00 0.00 C ATOM 0 H LEU A 38 -0.530 -2.215 2.144 1.00 0.00 H new ATOM 0 HA LEU A 38 -2.086 -0.411 3.777 1.00 0.00 H new ATOM 0 HB2 LEU A 38 0.196 0.560 2.035 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -1.180 1.578 2.413 1.00 0.00 H new ATOM 0 HG LEU A 38 0.772 0.395 4.408 1.00 0.00 H new ATOM 0 HD11 LEU A 38 1.427 2.744 4.766 1.00 0.00 H new ATOM 0 HD12 LEU A 38 1.711 2.229 3.087 1.00 0.00 H new ATOM 0 HD13 LEU A 38 0.307 3.248 3.479 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -0.416 1.761 6.079 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -1.609 2.228 4.843 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -1.478 0.529 5.358 1.00 0.00 H new ATOM 532 N CYS A 39 -3.683 -0.568 1.911 1.00 0.00 N ATOM 533 CA CYS A 39 -4.663 -0.645 0.834 1.00 0.00 C ATOM 534 C CYS A 39 -4.445 0.474 -0.181 1.00 0.00 C ATOM 535 O CYS A 39 -3.718 1.431 0.084 1.00 0.00 O ATOM 536 CB CYS A 39 -6.081 -0.566 1.401 1.00 0.00 C ATOM 537 SG CYS A 39 -6.396 -1.713 2.781 1.00 0.00 S ATOM 0 H CYS A 39 -4.088 -0.507 2.845 1.00 0.00 H new ATOM 0 HA CYS A 39 -4.535 -1.601 0.327 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -6.269 0.453 1.740 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -6.792 -0.773 0.601 1.00 0.00 H new ATOM 0 HG CYS A 39 -7.139 -1.126 3.672 1.00 0.00 H new ATOM 542 N ASP A 40 -5.079 0.344 -1.341 1.00 0.00 N ATOM 543 CA ASP A 40 -4.956 1.344 -2.395 1.00 0.00 C ATOM 544 C ASP A 40 -5.035 2.754 -1.818 1.00 0.00 C ATOM 545 O ASP A 40 -4.387 3.675 -2.313 1.00 0.00 O ATOM 546 CB ASP A 40 -6.052 1.146 -3.444 1.00 0.00 C ATOM 547 CG ASP A 40 -6.102 2.282 -4.449 1.00 0.00 C ATOM 548 OD1 ASP A 40 -6.747 3.308 -4.151 1.00 0.00 O ATOM 549 OD2 ASP A 40 -5.496 2.142 -5.531 1.00 0.00 O ATOM 0 H ASP A 40 -5.683 -0.444 -1.575 1.00 0.00 H new ATOM 0 HA ASP A 40 -3.983 1.220 -2.869 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -5.883 0.206 -3.970 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -7.018 1.063 -2.945 1.00 0.00 H new ATOM 554 N GLY A 41 -5.835 2.915 -0.768 1.00 0.00 N ATOM 555 CA GLY A 41 -5.985 4.216 -0.142 1.00 0.00 C ATOM 556 C GLY A 41 -5.030 4.414 1.019 1.00 0.00 C ATOM 557 O GLY A 41 -4.349 5.436 1.105 1.00 0.00 O ATOM 0 H GLY A 41 -6.382 2.168 -0.340 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -5.815 4.995 -0.885 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -7.010 4.330 0.211 1.00 0.00 H new ATOM 561 N CYS A 42 -4.980 3.435 1.915 1.00 0.00 N ATOM 562 CA CYS A 42 -4.103 3.506 3.079 1.00 0.00 C ATOM 563 C CYS A 42 -2.662 3.783 2.657 1.00 0.00 C ATOM 564 O CYS A 42 -1.856 4.274 3.448 1.00 0.00 O ATOM 565 CB CYS A 42 -4.171 2.202 3.876 1.00 0.00 C ATOM 566 SG CYS A 42 -5.866 1.649 4.252 1.00 0.00 S ATOM 0 H CYS A 42 -5.537 2.582 1.858 1.00 0.00 H new ATOM 0 HA CYS A 42 -4.443 4.327 3.710 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -3.661 1.419 3.315 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -3.626 2.331 4.811 1.00 0.00 H new ATOM 0 HG CYS A 42 -6.028 0.430 3.830 1.00 0.00 H new ATOM 571 N VAL A 43 -2.346 3.464 1.406 1.00 0.00 N ATOM 572 CA VAL A 43 -1.004 3.680 0.879 1.00 0.00 C ATOM 573 C VAL A 43 -0.596 5.144 0.993 1.00 0.00 C ATOM 574 O VAL A 43 0.571 5.460 1.220 1.00 0.00 O ATOM 575 CB VAL A 43 -0.903 3.242 -0.595 1.00 0.00 C ATOM 576 CG1 VAL A 43 -1.862 4.049 -1.457 1.00 0.00 C ATOM 577 CG2 VAL A 43 0.526 3.386 -1.096 1.00 0.00 C ATOM 0 H VAL A 43 -3.001 3.055 0.739 1.00 0.00 H new ATOM 0 HA VAL A 43 -0.327 3.071 1.479 1.00 0.00 H new ATOM 0 HB VAL A 43 -1.184 2.191 -0.665 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -1.778 3.727 -2.495 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -2.883 3.892 -1.110 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -1.613 5.108 -1.385 1.00 0.00 H new ATOM 0 HG21 VAL A 43 0.579 3.072 -2.139 1.00 0.00 H new ATOM 0 HG22 VAL A 43 0.837 4.427 -1.014 1.00 0.00 H new ATOM 0 HG23 VAL A 43 1.187 2.761 -0.495 1.00 0.00 H new ATOM 587 N LYS A 44 -1.568 6.036 0.833 1.00 0.00 N ATOM 588 CA LYS A 44 -1.313 7.469 0.919 1.00 0.00 C ATOM 589 C LYS A 44 -1.484 7.967 2.351 1.00 0.00 C ATOM 590 O LYS A 44 -0.956 9.016 2.721 1.00 0.00 O ATOM 591 CB LYS A 44 -2.257 8.233 -0.013 1.00 0.00 C ATOM 592 CG LYS A 44 -3.649 8.430 0.559 1.00 0.00 C ATOM 593 CD LYS A 44 -4.700 8.485 -0.537 1.00 0.00 C ATOM 594 CE LYS A 44 -6.086 8.753 0.031 1.00 0.00 C ATOM 595 NZ LYS A 44 -6.814 7.489 0.336 1.00 0.00 N ATOM 0 H LYS A 44 -2.540 5.791 0.643 1.00 0.00 H new ATOM 0 HA LYS A 44 -0.283 7.648 0.610 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -1.824 9.208 -0.236 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -2.334 7.695 -0.958 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -3.880 7.615 1.245 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -3.678 9.353 1.139 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -4.441 9.266 -1.251 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -4.706 7.542 -1.084 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -5.997 9.349 0.939 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -6.663 9.342 -0.682 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -7.677 7.707 0.874 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -7.070 7.013 -0.552 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -6.203 6.864 0.900 1.00 0.00 H new ATOM 609 N TYR A 45 -2.223 7.208 3.152 1.00 0.00 N ATOM 610 CA TYR A 45 -2.463 7.573 4.544 1.00 0.00 C ATOM 611 C TYR A 45 -1.148 7.772 5.290 1.00 0.00 C ATOM 612 O TYR A 45 -1.003 8.710 6.074 1.00 0.00 O ATOM 613 CB TYR A 45 -3.299 6.496 5.238 1.00 0.00 C ATOM 614 CG TYR A 45 -4.790 6.698 5.092 1.00 0.00 C ATOM 615 CD1 TYR A 45 -5.363 6.913 3.843 1.00 0.00 C ATOM 616 CD2 TYR A 45 -5.627 6.674 6.200 1.00 0.00 C ATOM 617 CE1 TYR A 45 -6.725 7.099 3.704 1.00 0.00 C ATOM 618 CE2 TYR A 45 -6.990 6.857 6.071 1.00 0.00 C ATOM 619 CZ TYR A 45 -7.534 7.069 4.821 1.00 0.00 C ATOM 620 OH TYR A 45 -8.891 7.253 4.688 1.00 0.00 O ATOM 0 H TYR A 45 -2.666 6.336 2.862 1.00 0.00 H new ATOM 0 HA TYR A 45 -3.012 8.514 4.557 1.00 0.00 H new ATOM 0 HB2 TYR A 45 -3.031 5.521 4.830 1.00 0.00 H new ATOM 0 HB3 TYR A 45 -3.045 6.478 6.298 1.00 0.00 H new ATOM 0 HD1 TYR A 45 -4.732 6.935 2.967 1.00 0.00 H new ATOM 0 HD2 TYR A 45 -5.205 6.509 7.180 1.00 0.00 H new ATOM 0 HE1 TYR A 45 -7.154 7.267 2.727 1.00 0.00 H new ATOM 0 HE2 TYR A 45 -7.626 6.834 6.944 1.00 0.00 H new ATOM 0 HH TYR A 45 -9.316 7.202 5.570 1.00 0.00 H new ATOM 630 N PHE A 46 -0.193 6.885 5.038 1.00 0.00 N ATOM 631 CA PHE A 46 1.112 6.961 5.685 1.00 0.00 C ATOM 632 C PHE A 46 2.226 7.092 4.650 1.00 0.00 C ATOM 633 O PHE A 46 2.294 6.317 3.697 1.00 0.00 O ATOM 634 CB PHE A 46 1.349 5.722 6.552 1.00 0.00 C ATOM 635 CG PHE A 46 0.124 5.264 7.289 1.00 0.00 C ATOM 636 CD1 PHE A 46 -0.817 4.460 6.665 1.00 0.00 C ATOM 637 CD2 PHE A 46 -0.087 5.635 8.607 1.00 0.00 C ATOM 638 CE1 PHE A 46 -1.945 4.037 7.342 1.00 0.00 C ATOM 639 CE2 PHE A 46 -1.213 5.215 9.289 1.00 0.00 C ATOM 640 CZ PHE A 46 -2.143 4.415 8.656 1.00 0.00 C ATOM 0 H PHE A 46 -0.297 6.104 4.390 1.00 0.00 H new ATOM 0 HA PHE A 46 1.123 7.847 6.319 1.00 0.00 H new ATOM 0 HB2 PHE A 46 1.708 4.910 5.920 1.00 0.00 H new ATOM 0 HB3 PHE A 46 2.138 5.938 7.273 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -0.667 4.161 5.638 1.00 0.00 H new ATOM 0 HD2 PHE A 46 0.638 6.260 9.108 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -2.671 3.411 6.844 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -1.365 5.512 10.316 1.00 0.00 H new ATOM 0 HZ PHE A 46 -3.024 4.085 9.187 1.00 0.00 H new ATOM 650 N GLN A 47 3.095 8.079 4.847 1.00 0.00 N ATOM 651 CA GLN A 47 4.204 8.313 3.930 1.00 0.00 C ATOM 652 C GLN A 47 5.418 7.477 4.320 1.00 0.00 C ATOM 653 O GLN A 47 6.534 7.742 3.876 1.00 0.00 O ATOM 654 CB GLN A 47 4.576 9.796 3.914 1.00 0.00 C ATOM 655 CG GLN A 47 5.134 10.270 2.582 1.00 0.00 C ATOM 656 CD GLN A 47 5.570 11.722 2.615 1.00 0.00 C ATOM 657 OE1 GLN A 47 6.389 12.117 3.445 1.00 0.00 O ATOM 658 NE2 GLN A 47 5.025 12.525 1.708 1.00 0.00 N ATOM 0 H GLN A 47 3.052 8.728 5.632 1.00 0.00 H new ATOM 0 HA GLN A 47 3.885 8.015 2.931 1.00 0.00 H new ATOM 0 HB2 GLN A 47 3.693 10.386 4.159 1.00 0.00 H new ATOM 0 HB3 GLN A 47 5.312 9.986 4.695 1.00 0.00 H new ATOM 0 HG2 GLN A 47 5.984 9.646 2.306 1.00 0.00 H new ATOM 0 HG3 GLN A 47 4.377 10.139 1.808 1.00 0.00 H new ATOM 0 HE21 GLN A 47 4.350 12.155 1.039 1.00 0.00 H new ATOM 0 HE22 GLN A 47 5.281 13.512 1.681 1.00 0.00 H new ATOM 667 N GLN A 48 5.191 6.465 5.153 1.00 0.00 N ATOM 668 CA GLN A 48 6.267 5.591 5.603 1.00 0.00 C ATOM 669 C GLN A 48 5.721 4.233 6.033 1.00 0.00 C ATOM 670 O GLN A 48 4.735 4.153 6.766 1.00 0.00 O ATOM 671 CB GLN A 48 7.028 6.238 6.762 1.00 0.00 C ATOM 672 CG GLN A 48 8.001 7.320 6.322 1.00 0.00 C ATOM 673 CD GLN A 48 8.878 7.813 7.456 1.00 0.00 C ATOM 674 OE1 GLN A 48 8.923 9.009 7.745 1.00 0.00 O ATOM 675 NE2 GLN A 48 9.579 6.892 8.106 1.00 0.00 N ATOM 0 H GLN A 48 4.272 6.231 5.529 1.00 0.00 H new ATOM 0 HA GLN A 48 6.951 5.440 4.768 1.00 0.00 H new ATOM 0 HB2 GLN A 48 6.311 6.668 7.461 1.00 0.00 H new ATOM 0 HB3 GLN A 48 7.576 5.466 7.302 1.00 0.00 H new ATOM 0 HG2 GLN A 48 8.632 6.932 5.522 1.00 0.00 H new ATOM 0 HG3 GLN A 48 7.442 8.160 5.909 1.00 0.00 H new ATOM 0 HE21 GLN A 48 9.511 5.912 7.832 1.00 0.00 H new ATOM 0 HE22 GLN A 48 10.186 7.165 8.879 1.00 0.00 H new ATOM 684 N CYS A 49 6.369 3.168 5.573 1.00 0.00 N ATOM 685 CA CYS A 49 5.949 1.812 5.908 1.00 0.00 C ATOM 686 C CYS A 49 5.658 1.687 7.401 1.00 0.00 C ATOM 687 O CYS A 49 6.536 1.855 8.246 1.00 0.00 O ATOM 688 CB CYS A 49 7.028 0.807 5.502 1.00 0.00 C ATOM 689 SG CYS A 49 6.454 -0.922 5.459 1.00 0.00 S ATOM 0 H CYS A 49 7.188 3.218 4.967 1.00 0.00 H new ATOM 0 HA CYS A 49 5.034 1.595 5.357 1.00 0.00 H new ATOM 0 HB2 CYS A 49 7.409 1.077 4.517 1.00 0.00 H new ATOM 0 HB3 CYS A 49 7.863 0.885 6.199 1.00 0.00 H new ATOM 0 HG CYS A 49 5.154 -0.948 5.453 1.00 0.00 H new ATOM 694 N PRO A 50 4.393 1.386 7.733 1.00 0.00 N ATOM 695 CA PRO A 50 3.956 1.232 9.124 1.00 0.00 C ATOM 696 C PRO A 50 4.530 -0.022 9.775 1.00 0.00 C ATOM 697 O PRO A 50 4.152 -0.382 10.890 1.00 0.00 O ATOM 698 CB PRO A 50 2.434 1.125 9.008 1.00 0.00 C ATOM 699 CG PRO A 50 2.194 0.605 7.632 1.00 0.00 C ATOM 700 CD PRO A 50 3.294 1.173 6.777 1.00 0.00 C ATOM 0 HA PRO A 50 4.292 2.058 9.751 1.00 0.00 H new ATOM 0 HB2 PRO A 50 2.026 0.452 9.762 1.00 0.00 H new ATOM 0 HB3 PRO A 50 1.957 2.094 9.154 1.00 0.00 H new ATOM 0 HG2 PRO A 50 2.212 -0.485 7.618 1.00 0.00 H new ATOM 0 HG3 PRO A 50 1.215 0.912 7.264 1.00 0.00 H new ATOM 0 HD2 PRO A 50 3.581 0.485 5.982 1.00 0.00 H new ATOM 0 HD3 PRO A 50 2.991 2.104 6.299 1.00 0.00 H new ATOM 708 N MET A 51 5.444 -0.683 9.073 1.00 0.00 N ATOM 709 CA MET A 51 6.072 -1.895 9.585 1.00 0.00 C ATOM 710 C MET A 51 7.570 -1.691 9.785 1.00 0.00 C ATOM 711 O MET A 51 8.070 -1.744 10.909 1.00 0.00 O ATOM 712 CB MET A 51 5.828 -3.065 8.629 1.00 0.00 C ATOM 713 CG MET A 51 4.358 -3.419 8.465 1.00 0.00 C ATOM 714 SD MET A 51 4.106 -5.150 8.027 1.00 0.00 S ATOM 715 CE MET A 51 5.116 -5.278 6.554 1.00 0.00 C ATOM 0 H MET A 51 5.766 -0.400 8.148 1.00 0.00 H new ATOM 0 HA MET A 51 5.623 -2.125 10.551 1.00 0.00 H new ATOM 0 HB2 MET A 51 6.245 -2.819 7.653 1.00 0.00 H new ATOM 0 HB3 MET A 51 6.366 -3.940 8.994 1.00 0.00 H new ATOM 0 HG2 MET A 51 3.830 -3.203 9.394 1.00 0.00 H new ATOM 0 HG3 MET A 51 3.919 -2.785 7.694 1.00 0.00 H new ATOM 0 HE1 MET A 51 4.581 -5.848 5.795 1.00 0.00 H new ATOM 0 HE2 MET A 51 5.332 -4.280 6.173 1.00 0.00 H new ATOM 0 HE3 MET A 51 6.051 -5.784 6.796 1.00 0.00 H new ATOM 725 N CYS A 52 8.282 -1.457 8.687 1.00 0.00 N ATOM 726 CA CYS A 52 9.723 -1.245 8.740 1.00 0.00 C ATOM 727 C CYS A 52 10.049 0.237 8.899 1.00 0.00 C ATOM 728 O CYS A 52 11.151 0.600 9.311 1.00 0.00 O ATOM 729 CB CYS A 52 10.387 -1.791 7.475 1.00 0.00 C ATOM 730 SG CYS A 52 10.044 -0.818 5.975 1.00 0.00 S ATOM 0 H CYS A 52 7.883 -1.410 7.749 1.00 0.00 H new ATOM 0 HA CYS A 52 10.112 -1.780 9.606 1.00 0.00 H new ATOM 0 HB2 CYS A 52 11.465 -1.829 7.631 1.00 0.00 H new ATOM 0 HB3 CYS A 52 10.051 -2.816 7.315 1.00 0.00 H new ATOM 0 HG CYS A 52 8.801 -0.976 5.630 1.00 0.00 H new ATOM 735 N ARG A 53 9.083 1.089 8.570 1.00 0.00 N ATOM 736 CA ARG A 53 9.267 2.531 8.675 1.00 0.00 C ATOM 737 C ARG A 53 10.311 3.020 7.676 1.00 0.00 C ATOM 738 O ARG A 53 11.173 3.833 8.013 1.00 0.00 O ATOM 739 CB ARG A 53 9.688 2.911 10.096 1.00 0.00 C ATOM 740 CG ARG A 53 8.713 2.445 11.166 1.00 0.00 C ATOM 741 CD ARG A 53 7.500 3.357 11.248 1.00 0.00 C ATOM 742 NE ARG A 53 7.734 4.502 12.124 1.00 0.00 N ATOM 743 CZ ARG A 53 6.825 5.442 12.364 1.00 0.00 C ATOM 744 NH1 ARG A 53 5.629 5.371 11.797 1.00 0.00 N ATOM 745 NH2 ARG A 53 7.113 6.452 13.173 1.00 0.00 N ATOM 0 H ARG A 53 8.165 0.805 8.228 1.00 0.00 H new ATOM 0 HA ARG A 53 8.316 3.011 8.445 1.00 0.00 H new ATOM 0 HB2 ARG A 53 10.670 2.485 10.301 1.00 0.00 H new ATOM 0 HB3 ARG A 53 9.791 3.994 10.158 1.00 0.00 H new ATOM 0 HG2 ARG A 53 8.390 1.427 10.947 1.00 0.00 H new ATOM 0 HG3 ARG A 53 9.216 2.419 12.132 1.00 0.00 H new ATOM 0 HD2 ARG A 53 7.245 3.711 10.249 1.00 0.00 H new ATOM 0 HD3 ARG A 53 6.644 2.790 11.614 1.00 0.00 H new ATOM 0 HE ARG A 53 8.644 4.585 12.576 1.00 0.00 H new ATOM 0 HH11 ARG A 53 5.405 4.594 11.175 1.00 0.00 H new ATOM 0 HH12 ARG A 53 4.933 6.093 11.982 1.00 0.00 H new ATOM 0 HH21 ARG A 53 8.032 6.508 13.611 1.00 0.00 H new ATOM 0 HH22 ARG A 53 6.415 7.173 13.357 1.00 0.00 H new ATOM 759 N GLN A 54 10.228 2.519 6.448 1.00 0.00 N ATOM 760 CA GLN A 54 11.167 2.904 5.401 1.00 0.00 C ATOM 761 C GLN A 54 10.577 3.998 4.516 1.00 0.00 C ATOM 762 O GLN A 54 9.476 3.853 3.984 1.00 0.00 O ATOM 763 CB GLN A 54 11.542 1.689 4.551 1.00 0.00 C ATOM 764 CG GLN A 54 12.565 1.996 3.469 1.00 0.00 C ATOM 765 CD GLN A 54 13.983 2.045 4.004 1.00 0.00 C ATOM 766 OE1 GLN A 54 14.352 2.968 4.730 1.00 0.00 O ATOM 767 NE2 GLN A 54 14.785 1.050 3.648 1.00 0.00 N ATOM 0 H GLN A 54 9.520 1.846 6.154 1.00 0.00 H new ATOM 0 HA GLN A 54 12.065 3.295 5.879 1.00 0.00 H new ATOM 0 HB2 GLN A 54 11.937 0.909 5.202 1.00 0.00 H new ATOM 0 HB3 GLN A 54 10.641 1.290 4.085 1.00 0.00 H new ATOM 0 HG2 GLN A 54 12.501 1.238 2.688 1.00 0.00 H new ATOM 0 HG3 GLN A 54 12.322 2.952 3.005 1.00 0.00 H new ATOM 0 HE21 GLN A 54 14.437 0.305 3.044 1.00 0.00 H new ATOM 0 HE22 GLN A 54 15.750 1.030 3.978 1.00 0.00 H new ATOM 776 N PHE A 55 11.316 5.090 4.362 1.00 0.00 N ATOM 777 CA PHE A 55 10.866 6.209 3.542 1.00 0.00 C ATOM 778 C PHE A 55 10.369 5.722 2.185 1.00 0.00 C ATOM 779 O PHE A 55 11.157 5.307 1.334 1.00 0.00 O ATOM 780 CB PHE A 55 12.001 7.219 3.351 1.00 0.00 C ATOM 781 CG PHE A 55 11.879 8.025 2.089 1.00 0.00 C ATOM 782 CD1 PHE A 55 10.809 8.885 1.902 1.00 0.00 C ATOM 783 CD2 PHE A 55 12.835 7.922 1.092 1.00 0.00 C ATOM 784 CE1 PHE A 55 10.695 9.627 0.742 1.00 0.00 C ATOM 785 CE2 PHE A 55 12.727 8.663 -0.071 1.00 0.00 C ATOM 786 CZ PHE A 55 11.656 9.517 -0.245 1.00 0.00 C ATOM 0 H PHE A 55 12.230 5.225 4.794 1.00 0.00 H new ATOM 0 HA PHE A 55 10.039 6.697 4.059 1.00 0.00 H new ATOM 0 HB2 PHE A 55 12.022 7.896 4.205 1.00 0.00 H new ATOM 0 HB3 PHE A 55 12.952 6.687 3.343 1.00 0.00 H new ATOM 0 HD1 PHE A 55 10.056 8.976 2.671 1.00 0.00 H new ATOM 0 HD2 PHE A 55 13.674 7.255 1.224 1.00 0.00 H new ATOM 0 HE1 PHE A 55 9.855 10.293 0.607 1.00 0.00 H new ATOM 0 HE2 PHE A 55 13.479 8.574 -0.841 1.00 0.00 H new ATOM 0 HZ PHE A 55 11.569 10.098 -1.151 1.00 0.00 H new ATOM 796 N VAL A 56 9.055 5.777 1.988 1.00 0.00 N ATOM 797 CA VAL A 56 8.451 5.343 0.734 1.00 0.00 C ATOM 798 C VAL A 56 8.743 6.332 -0.388 1.00 0.00 C ATOM 799 O VAL A 56 8.179 7.426 -0.427 1.00 0.00 O ATOM 800 CB VAL A 56 6.927 5.176 0.873 1.00 0.00 C ATOM 801 CG1 VAL A 56 6.317 4.720 -0.444 1.00 0.00 C ATOM 802 CG2 VAL A 56 6.598 4.197 1.990 1.00 0.00 C ATOM 0 H VAL A 56 8.389 6.118 2.681 1.00 0.00 H new ATOM 0 HA VAL A 56 8.893 4.378 0.487 1.00 0.00 H new ATOM 0 HB VAL A 56 6.495 6.143 1.130 1.00 0.00 H new ATOM 0 HG11 VAL A 56 5.239 4.607 -0.326 1.00 0.00 H new ATOM 0 HG12 VAL A 56 6.522 5.462 -1.216 1.00 0.00 H new ATOM 0 HG13 VAL A 56 6.752 3.764 -0.735 1.00 0.00 H new ATOM 0 HG21 VAL A 56 5.516 4.091 2.074 1.00 0.00 H new ATOM 0 HG22 VAL A 56 7.041 3.227 1.766 1.00 0.00 H new ATOM 0 HG23 VAL A 56 7.000 4.571 2.932 1.00 0.00 H new ATOM 812 N GLN A 57 9.627 5.941 -1.301 1.00 0.00 N ATOM 813 CA GLN A 57 9.993 6.795 -2.424 1.00 0.00 C ATOM 814 C GLN A 57 9.181 6.440 -3.665 1.00 0.00 C ATOM 815 O GLN A 57 8.851 7.310 -4.472 1.00 0.00 O ATOM 816 CB GLN A 57 11.488 6.664 -2.726 1.00 0.00 C ATOM 817 CG GLN A 57 11.845 5.405 -3.499 1.00 0.00 C ATOM 818 CD GLN A 57 13.329 5.299 -3.788 1.00 0.00 C ATOM 819 OE1 GLN A 57 13.738 5.127 -4.937 1.00 0.00 O ATOM 820 NE2 GLN A 57 14.145 5.404 -2.747 1.00 0.00 N ATOM 0 H GLN A 57 10.102 5.039 -1.285 1.00 0.00 H new ATOM 0 HA GLN A 57 9.773 7.827 -2.150 1.00 0.00 H new ATOM 0 HB2 GLN A 57 11.813 7.535 -3.296 1.00 0.00 H new ATOM 0 HB3 GLN A 57 12.042 6.673 -1.787 1.00 0.00 H new ATOM 0 HG2 GLN A 57 11.526 4.531 -2.930 1.00 0.00 H new ATOM 0 HG3 GLN A 57 11.294 5.392 -4.439 1.00 0.00 H new ATOM 0 HE21 GLN A 57 13.763 5.546 -1.812 1.00 0.00 H new ATOM 0 HE22 GLN A 57 15.154 5.343 -2.882 1.00 0.00 H new ATOM 829 N GLU A 58 8.861 5.158 -3.811 1.00 0.00 N ATOM 830 CA GLU A 58 8.087 4.691 -4.955 1.00 0.00 C ATOM 831 C GLU A 58 7.146 3.559 -4.550 1.00 0.00 C ATOM 832 O GLU A 58 7.461 2.762 -3.667 1.00 0.00 O ATOM 833 CB GLU A 58 9.020 4.216 -6.071 1.00 0.00 C ATOM 834 CG GLU A 58 10.083 3.238 -5.601 1.00 0.00 C ATOM 835 CD GLU A 58 11.192 3.047 -6.618 1.00 0.00 C ATOM 836 OE1 GLU A 58 11.731 4.063 -7.105 1.00 0.00 O ATOM 837 OE2 GLU A 58 11.519 1.882 -6.927 1.00 0.00 O ATOM 0 H GLU A 58 9.125 4.425 -3.152 1.00 0.00 H new ATOM 0 HA GLU A 58 7.489 5.526 -5.321 1.00 0.00 H new ATOM 0 HB2 GLU A 58 8.426 3.745 -6.854 1.00 0.00 H new ATOM 0 HB3 GLU A 58 9.508 5.082 -6.519 1.00 0.00 H new ATOM 0 HG2 GLU A 58 10.512 3.596 -4.665 1.00 0.00 H new ATOM 0 HG3 GLU A 58 9.618 2.275 -5.391 1.00 0.00 H new ATOM 844 N SER A 59 5.989 3.497 -5.201 1.00 0.00 N ATOM 845 CA SER A 59 5.000 2.469 -4.906 1.00 0.00 C ATOM 846 C SER A 59 4.202 2.107 -6.156 1.00 0.00 C ATOM 847 O SER A 59 3.599 2.973 -6.793 1.00 0.00 O ATOM 848 CB SER A 59 4.053 2.942 -3.802 1.00 0.00 C ATOM 849 OG SER A 59 3.203 3.976 -4.267 1.00 0.00 O ATOM 0 H SER A 59 5.714 4.148 -5.937 1.00 0.00 H new ATOM 0 HA SER A 59 5.529 1.580 -4.564 1.00 0.00 H new ATOM 0 HB2 SER A 59 3.452 2.103 -3.450 1.00 0.00 H new ATOM 0 HB3 SER A 59 4.632 3.299 -2.950 1.00 0.00 H new ATOM 0 HG SER A 59 3.201 3.982 -5.247 1.00 0.00 H new ATOM 855 N PHE A 60 4.201 0.824 -6.500 1.00 0.00 N ATOM 856 CA PHE A 60 3.478 0.348 -7.673 1.00 0.00 C ATOM 857 C PHE A 60 2.489 -0.751 -7.294 1.00 0.00 C ATOM 858 O PHE A 60 2.731 -1.527 -6.372 1.00 0.00 O ATOM 859 CB PHE A 60 4.460 -0.175 -8.725 1.00 0.00 C ATOM 860 CG PHE A 60 5.078 -1.496 -8.364 1.00 0.00 C ATOM 861 CD1 PHE A 60 4.321 -2.657 -8.374 1.00 0.00 C ATOM 862 CD2 PHE A 60 6.416 -1.576 -8.014 1.00 0.00 C ATOM 863 CE1 PHE A 60 4.887 -3.872 -8.042 1.00 0.00 C ATOM 864 CE2 PHE A 60 6.988 -2.790 -7.681 1.00 0.00 C ATOM 865 CZ PHE A 60 6.223 -3.940 -7.696 1.00 0.00 C ATOM 0 H PHE A 60 4.693 0.095 -5.983 1.00 0.00 H new ATOM 0 HA PHE A 60 2.920 1.186 -8.090 1.00 0.00 H new ATOM 0 HB2 PHE A 60 3.940 -0.274 -9.678 1.00 0.00 H new ATOM 0 HB3 PHE A 60 5.252 0.560 -8.869 1.00 0.00 H new ATOM 0 HD1 PHE A 60 3.276 -2.611 -8.645 1.00 0.00 H new ATOM 0 HD2 PHE A 60 7.019 -0.680 -8.001 1.00 0.00 H new ATOM 0 HE1 PHE A 60 4.286 -4.769 -8.053 1.00 0.00 H new ATOM 0 HE2 PHE A 60 8.032 -2.839 -7.409 1.00 0.00 H new ATOM 0 HZ PHE A 60 6.668 -4.890 -7.438 1.00 0.00 H new ATOM 875 N ALA A 61 1.373 -0.807 -8.013 1.00 0.00 N ATOM 876 CA ALA A 61 0.347 -1.809 -7.754 1.00 0.00 C ATOM 877 C ALA A 61 0.753 -3.168 -8.315 1.00 0.00 C ATOM 878 O ALA A 61 1.134 -3.281 -9.481 1.00 0.00 O ATOM 879 CB ALA A 61 -0.983 -1.368 -8.345 1.00 0.00 C ATOM 0 H ALA A 61 1.156 -0.170 -8.780 1.00 0.00 H new ATOM 0 HA ALA A 61 0.236 -1.909 -6.674 1.00 0.00 H new ATOM 0 HB1 ALA A 61 -1.740 -2.126 -8.144 1.00 0.00 H new ATOM 0 HB2 ALA A 61 -1.287 -0.424 -7.893 1.00 0.00 H new ATOM 0 HB3 ALA A 61 -0.877 -1.238 -9.422 1.00 0.00 H new ATOM 885 N LEU A 62 0.670 -4.197 -7.479 1.00 0.00 N ATOM 886 CA LEU A 62 1.029 -5.549 -7.891 1.00 0.00 C ATOM 887 C LEU A 62 0.381 -5.901 -9.227 1.00 0.00 C ATOM 888 O LEU A 62 1.070 -6.129 -10.222 1.00 0.00 O ATOM 889 CB LEU A 62 0.606 -6.558 -6.824 1.00 0.00 C ATOM 890 CG LEU A 62 1.052 -6.251 -5.394 1.00 0.00 C ATOM 891 CD1 LEU A 62 0.374 -7.190 -4.409 1.00 0.00 C ATOM 892 CD2 LEU A 62 2.566 -6.354 -5.275 1.00 0.00 C ATOM 0 H LEU A 62 0.357 -4.121 -6.511 1.00 0.00 H new ATOM 0 HA LEU A 62 2.112 -5.590 -8.011 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -0.481 -6.634 -6.835 1.00 0.00 H new ATOM 0 HB3 LEU A 62 0.997 -7.537 -7.103 1.00 0.00 H new ATOM 0 HG LEU A 62 0.756 -5.230 -5.153 1.00 0.00 H new ATOM 0 HD11 LEU A 62 0.704 -6.956 -3.397 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -0.707 -7.068 -4.475 1.00 0.00 H new ATOM 0 HD13 LEU A 62 0.638 -8.220 -4.648 1.00 0.00 H new ATOM 0 HD21 LEU A 62 2.866 -6.132 -4.251 1.00 0.00 H new ATOM 0 HD22 LEU A 62 2.884 -7.363 -5.536 1.00 0.00 H new ATOM 0 HD23 LEU A 62 3.034 -5.640 -5.953 1.00 0.00 H new