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 -60:sc= -1.32 USER MOD Set 1.2: A 35 HIS : no HD1:sc= -1.18 K(o=-3.9,f=-5.3) USER MOD Set 1.3: A 37 CYS SG : rot -45:sc= -0.118 USER MOD Set 1.4: A 49 CYS SG : rot 28:sc= 0.519 USER MOD Set 1.5: A 51 MET CE :methyl 173:sc= -1.25 (180deg=-1.09) USER MOD Set 1.6: A 52 CYS SG : rot -64:sc= -0.55 USER MOD Set 2.1: A 18 CYS SG : rot 172:sc= -0.449 USER MOD Set 2.2: A 21 CYS SG : rot -111:sc= 1.08 USER MOD Set 2.3: A 39 CYS SG : rot 142:sc= -1.07 USER MOD Set 2.4: A 42 CYS SG : rot 122:sc= 0.613 USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 ASN : amide:sc= -0.082 K(o=-0.082,f=-1.8!) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -2.08 K(o=-2.1,f=-4.4!) USER MOD Single : A 36 THR OG1 : rot 55:sc= 0.215 USER MOD Single : A 44 LYS NZ :NH3+ 162:sc= -0.0253 (180deg=-0.463) USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 47 GLN : amide:sc= -0.223 X(o=-0.22,f=-0.04) USER MOD Single : A 48 GLN : amide:sc= 0.303 X(o=0.3,f=0) USER MOD Single : A 54 GLN : amide:sc= -0.0754 K(o=-0.075,f=-0.75) USER MOD Single : A 57 GLN : amide:sc= -1.37 X(o=-1.4,f=-1) USER MOD Single : A 59 SER OG : rot -150:sc= -0.452 USER MOD ----------------------------------------------------------------- ATOM 211 N CYS A 18 -4.180 -5.949 4.958 1.00 0.00 N ATOM 212 CA CYS A 18 -3.718 -4.661 5.462 1.00 0.00 C ATOM 213 C CYS A 18 -3.639 -4.669 6.986 1.00 0.00 C ATOM 214 O CYS A 18 -4.508 -5.224 7.660 1.00 0.00 O ATOM 215 CB CYS A 18 -4.651 -3.542 4.995 1.00 0.00 C ATOM 216 SG CYS A 18 -4.214 -1.893 5.633 1.00 0.00 S ATOM 0 HA CYS A 18 -2.719 -4.482 5.065 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.646 -3.511 3.905 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.669 -3.781 5.303 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.948 -0.993 5.049 1.00 0.00 H new ATOM 221 N VAL A 19 -2.593 -4.050 7.522 1.00 0.00 N ATOM 222 CA VAL A 19 -2.401 -3.983 8.966 1.00 0.00 C ATOM 223 C VAL A 19 -2.746 -2.600 9.503 1.00 0.00 C ATOM 224 O VAL A 19 -2.165 -2.141 10.488 1.00 0.00 O ATOM 225 CB VAL A 19 -0.951 -4.327 9.356 1.00 0.00 C ATOM 226 CG1 VAL A 19 -0.544 -5.670 8.769 1.00 0.00 C ATOM 227 CG2 VAL A 19 -0.003 -3.227 8.901 1.00 0.00 C ATOM 0 H VAL A 19 -1.865 -3.587 6.978 1.00 0.00 H new ATOM 0 HA VAL A 19 -3.073 -4.719 9.409 1.00 0.00 H new ATOM 0 HB VAL A 19 -0.892 -4.400 10.442 1.00 0.00 H new ATOM 0 HG11 VAL A 19 0.483 -5.896 9.055 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -1.206 -6.448 9.148 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -0.617 -5.629 7.682 1.00 0.00 H new ATOM 0 HG21 VAL A 19 1.017 -3.486 9.184 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -0.063 -3.120 7.818 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -0.284 -2.286 9.374 1.00 0.00 H new ATOM 237 N VAL A 20 -3.696 -1.937 8.851 1.00 0.00 N ATOM 238 CA VAL A 20 -4.120 -0.604 9.265 1.00 0.00 C ATOM 239 C VAL A 20 -5.630 -0.548 9.470 1.00 0.00 C ATOM 240 O VAL A 20 -6.111 -0.045 10.487 1.00 0.00 O ATOM 241 CB VAL A 20 -3.715 0.460 8.228 1.00 0.00 C ATOM 242 CG1 VAL A 20 -4.214 1.834 8.650 1.00 0.00 C ATOM 243 CG2 VAL A 20 -2.206 0.468 8.037 1.00 0.00 C ATOM 0 H VAL A 20 -4.187 -2.301 8.034 1.00 0.00 H new ATOM 0 HA VAL A 20 -3.619 -0.390 10.209 1.00 0.00 H new ATOM 0 HB VAL A 20 -4.179 0.209 7.274 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -3.918 2.573 7.905 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -5.301 1.817 8.733 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -3.781 2.098 9.615 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -1.936 1.225 7.301 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -1.720 0.695 8.986 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -1.878 -0.511 7.687 1.00 0.00 H new ATOM 253 N CYS A 21 -6.374 -1.068 8.500 1.00 0.00 N ATOM 254 CA CYS A 21 -7.830 -1.078 8.574 1.00 0.00 C ATOM 255 C CYS A 21 -8.364 -2.507 8.602 1.00 0.00 C ATOM 256 O CYS A 21 -9.404 -2.779 9.200 1.00 0.00 O ATOM 257 CB CYS A 21 -8.427 -0.322 7.384 1.00 0.00 C ATOM 258 SG CYS A 21 -8.033 -1.056 5.764 1.00 0.00 S ATOM 0 H CYS A 21 -5.992 -1.488 7.653 1.00 0.00 H new ATOM 0 HA CYS A 21 -8.125 -0.581 9.498 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -9.510 -0.282 7.499 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -8.066 0.706 7.402 1.00 0.00 H new ATOM 0 HG CYS A 21 -7.228 -0.268 5.115 1.00 0.00 H new ATOM 263 N GLN A 22 -7.644 -3.414 7.951 1.00 0.00 N ATOM 264 CA GLN A 22 -8.046 -4.815 7.901 1.00 0.00 C ATOM 265 C GLN A 22 -9.428 -4.963 7.276 1.00 0.00 C ATOM 266 O GLN A 22 -10.257 -5.736 7.754 1.00 0.00 O ATOM 267 CB GLN A 22 -8.040 -5.419 9.307 1.00 0.00 C ATOM 268 CG GLN A 22 -6.648 -5.595 9.889 1.00 0.00 C ATOM 269 CD GLN A 22 -6.628 -6.525 11.085 1.00 0.00 C ATOM 270 OE1 GLN A 22 -6.323 -7.711 10.959 1.00 0.00 O ATOM 271 NE2 GLN A 22 -6.953 -5.991 12.257 1.00 0.00 N ATOM 0 H GLN A 22 -6.780 -3.205 7.451 1.00 0.00 H new ATOM 0 HA GLN A 22 -7.328 -5.351 7.280 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -8.623 -4.780 9.970 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -8.538 -6.388 9.279 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -5.983 -5.986 9.119 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -6.256 -4.622 10.184 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -7.199 -5.003 12.317 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -6.956 -6.569 13.097 1.00 0.00 H new ATOM 280 N ASN A 23 -9.671 -4.216 6.204 1.00 0.00 N ATOM 281 CA ASN A 23 -10.954 -4.263 5.513 1.00 0.00 C ATOM 282 C ASN A 23 -10.757 -4.384 4.005 1.00 0.00 C ATOM 283 O ASN A 23 -11.555 -5.014 3.313 1.00 0.00 O ATOM 284 CB ASN A 23 -11.775 -3.012 5.834 1.00 0.00 C ATOM 285 CG ASN A 23 -13.269 -3.272 5.777 1.00 0.00 C ATOM 286 OD1 ASN A 23 -13.706 -4.380 5.469 1.00 0.00 O ATOM 287 ND2 ASN A 23 -14.058 -2.246 6.074 1.00 0.00 N ATOM 0 H ASN A 23 -8.996 -3.570 5.795 1.00 0.00 H new ATOM 0 HA ASN A 23 -11.494 -5.143 5.861 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -11.509 -2.651 6.828 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -11.519 -2.221 5.129 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -15.071 -2.359 6.052 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -13.651 -1.345 6.324 1.00 0.00 H new ATOM 294 N GLY A 24 -9.686 -3.776 3.504 1.00 0.00 N ATOM 295 CA GLY A 24 -9.402 -3.827 2.082 1.00 0.00 C ATOM 296 C GLY A 24 -8.152 -4.624 1.768 1.00 0.00 C ATOM 297 O GLY A 24 -7.254 -4.739 2.603 1.00 0.00 O ATOM 0 H GLY A 24 -9.010 -3.249 4.057 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -10.251 -4.269 1.561 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -9.287 -2.812 1.701 1.00 0.00 H new ATOM 301 N THR A 25 -8.091 -5.178 0.561 1.00 0.00 N ATOM 302 CA THR A 25 -6.943 -5.971 0.140 1.00 0.00 C ATOM 303 C THR A 25 -5.778 -5.076 -0.268 1.00 0.00 C ATOM 304 O THR A 25 -5.926 -4.194 -1.113 1.00 0.00 O ATOM 305 CB THR A 25 -7.301 -6.898 -1.036 1.00 0.00 C ATOM 306 OG1 THR A 25 -8.292 -7.846 -0.628 1.00 0.00 O ATOM 307 CG2 THR A 25 -6.067 -7.631 -1.542 1.00 0.00 C ATOM 0 H THR A 25 -8.824 -5.092 -0.143 1.00 0.00 H new ATOM 0 HA THR A 25 -6.648 -6.580 0.995 1.00 0.00 H new ATOM 0 HB THR A 25 -7.697 -6.285 -1.846 1.00 0.00 H new ATOM 0 HG1 THR A 25 -8.515 -8.431 -1.382 1.00 0.00 H new ATOM 0 HG21 THR A 25 -6.344 -8.280 -2.373 1.00 0.00 H new ATOM 0 HG22 THR A 25 -5.326 -6.906 -1.879 1.00 0.00 H new ATOM 0 HG23 THR A 25 -5.645 -8.233 -0.737 1.00 0.00 H new ATOM 315 N VAL A 26 -4.618 -5.311 0.337 1.00 0.00 N ATOM 316 CA VAL A 26 -3.425 -4.527 0.035 1.00 0.00 C ATOM 317 C VAL A 26 -2.968 -4.755 -1.401 1.00 0.00 C ATOM 318 O VAL A 26 -2.484 -5.833 -1.745 1.00 0.00 O ATOM 319 CB VAL A 26 -2.269 -4.873 0.992 1.00 0.00 C ATOM 320 CG1 VAL A 26 -2.463 -4.187 2.335 1.00 0.00 C ATOM 321 CG2 VAL A 26 -2.154 -6.380 1.166 1.00 0.00 C ATOM 0 H VAL A 26 -4.478 -6.038 1.039 1.00 0.00 H new ATOM 0 HA VAL A 26 -3.693 -3.479 0.166 1.00 0.00 H new ATOM 0 HB VAL A 26 -1.339 -4.508 0.556 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -1.636 -4.444 2.997 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -2.491 -3.107 2.191 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -3.401 -4.518 2.781 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -1.332 -6.606 1.845 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -3.084 -6.771 1.579 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -1.963 -6.844 0.199 1.00 0.00 H new ATOM 331 N ASN A 27 -3.123 -3.732 -2.235 1.00 0.00 N ATOM 332 CA ASN A 27 -2.726 -3.822 -3.636 1.00 0.00 C ATOM 333 C ASN A 27 -1.678 -2.764 -3.972 1.00 0.00 C ATOM 334 O ASN A 27 -1.730 -2.140 -5.032 1.00 0.00 O ATOM 335 CB ASN A 27 -3.945 -3.655 -4.545 1.00 0.00 C ATOM 336 CG ASN A 27 -3.595 -3.804 -6.014 1.00 0.00 C ATOM 337 OD1 ASN A 27 -2.759 -4.627 -6.384 1.00 0.00 O ATOM 338 ND2 ASN A 27 -4.238 -3.005 -6.858 1.00 0.00 N ATOM 0 H ASN A 27 -3.520 -2.832 -1.966 1.00 0.00 H new ATOM 0 HA ASN A 27 -2.290 -4.807 -3.802 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -4.699 -4.395 -4.277 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -4.388 -2.673 -4.377 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -4.046 -3.059 -7.858 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -4.924 -2.337 -6.506 1.00 0.00 H new ATOM 345 N TRP A 28 -0.730 -2.570 -3.063 1.00 0.00 N ATOM 346 CA TRP A 28 0.331 -1.589 -3.264 1.00 0.00 C ATOM 347 C TRP A 28 1.596 -1.993 -2.515 1.00 0.00 C ATOM 348 O TRP A 28 1.529 -2.617 -1.455 1.00 0.00 O ATOM 349 CB TRP A 28 -0.131 -0.207 -2.800 1.00 0.00 C ATOM 350 CG TRP A 28 -1.188 0.392 -3.678 1.00 0.00 C ATOM 351 CD1 TRP A 28 -2.516 0.073 -3.695 1.00 0.00 C ATOM 352 CD2 TRP A 28 -1.005 1.411 -4.666 1.00 0.00 C ATOM 353 NE1 TRP A 28 -3.170 0.834 -4.635 1.00 0.00 N ATOM 354 CE2 TRP A 28 -2.265 1.663 -5.243 1.00 0.00 C ATOM 355 CE3 TRP A 28 0.099 2.138 -5.118 1.00 0.00 C ATOM 356 CZ2 TRP A 28 -2.448 2.608 -6.250 1.00 0.00 C ATOM 357 CZ3 TRP A 28 -0.084 3.076 -6.117 1.00 0.00 C ATOM 358 CH2 TRP A 28 -1.349 3.305 -6.672 1.00 0.00 C ATOM 0 H TRP A 28 -0.674 -3.078 -2.180 1.00 0.00 H new ATOM 0 HA TRP A 28 0.559 -1.551 -4.329 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -0.514 -0.283 -1.782 1.00 0.00 H new ATOM 0 HB3 TRP A 28 0.728 0.464 -2.768 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -2.983 -0.668 -3.063 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -4.167 0.789 -4.845 1.00 0.00 H new ATOM 0 HE3 TRP A 28 1.078 1.970 -4.694 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -3.422 2.784 -6.682 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 0.763 3.642 -6.475 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -1.459 4.047 -7.449 1.00 0.00 H new ATOM 369 N VAL A 29 2.749 -1.636 -3.073 1.00 0.00 N ATOM 370 CA VAL A 29 4.029 -1.961 -2.456 1.00 0.00 C ATOM 371 C VAL A 29 4.756 -0.701 -2.002 1.00 0.00 C ATOM 372 O VAL A 29 4.674 0.344 -2.649 1.00 0.00 O ATOM 373 CB VAL A 29 4.936 -2.743 -3.426 1.00 0.00 C ATOM 374 CG1 VAL A 29 4.236 -4.002 -3.914 1.00 0.00 C ATOM 375 CG2 VAL A 29 5.347 -1.862 -4.596 1.00 0.00 C ATOM 0 H VAL A 29 2.822 -1.122 -3.951 1.00 0.00 H new ATOM 0 HA VAL A 29 3.813 -2.585 -1.588 1.00 0.00 H new ATOM 0 HB VAL A 29 5.838 -3.043 -2.892 1.00 0.00 H new ATOM 0 HG11 VAL A 29 4.892 -4.541 -4.598 1.00 0.00 H new ATOM 0 HG12 VAL A 29 3.997 -4.639 -3.062 1.00 0.00 H new ATOM 0 HG13 VAL A 29 3.317 -3.729 -4.432 1.00 0.00 H new ATOM 0 HG21 VAL A 29 5.987 -2.429 -5.271 1.00 0.00 H new ATOM 0 HG22 VAL A 29 4.458 -1.531 -5.132 1.00 0.00 H new ATOM 0 HG23 VAL A 29 5.891 -0.994 -4.224 1.00 0.00 H new ATOM 385 N LEU A 30 5.467 -0.805 -0.884 1.00 0.00 N ATOM 386 CA LEU A 30 6.211 0.327 -0.343 1.00 0.00 C ATOM 387 C LEU A 30 7.713 0.130 -0.525 1.00 0.00 C ATOM 388 O LEU A 30 8.433 -0.162 0.431 1.00 0.00 O ATOM 389 CB LEU A 30 5.887 0.511 1.141 1.00 0.00 C ATOM 390 CG LEU A 30 4.408 0.692 1.487 1.00 0.00 C ATOM 391 CD1 LEU A 30 4.218 0.763 2.995 1.00 0.00 C ATOM 392 CD2 LEU A 30 3.852 1.940 0.818 1.00 0.00 C ATOM 0 H LEU A 30 5.544 -1.661 -0.335 1.00 0.00 H new ATOM 0 HA LEU A 30 5.912 1.221 -0.890 1.00 0.00 H new ATOM 0 HB2 LEU A 30 6.264 -0.355 1.685 1.00 0.00 H new ATOM 0 HB3 LEU A 30 6.434 1.380 1.507 1.00 0.00 H new ATOM 0 HG LEU A 30 3.858 -0.171 1.112 1.00 0.00 H new ATOM 0 HD11 LEU A 30 3.160 0.892 3.223 1.00 0.00 H new ATOM 0 HD12 LEU A 30 4.578 -0.159 3.451 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.780 1.608 3.393 1.00 0.00 H new ATOM 0 HD21 LEU A 30 2.799 2.052 1.076 1.00 0.00 H new ATOM 0 HD22 LEU A 30 4.405 2.814 1.162 1.00 0.00 H new ATOM 0 HD23 LEU A 30 3.953 1.849 -0.263 1.00 0.00 H new ATOM 404 N LEU A 31 8.180 0.295 -1.759 1.00 0.00 N ATOM 405 CA LEU A 31 9.596 0.138 -2.067 1.00 0.00 C ATOM 406 C LEU A 31 10.434 1.177 -1.327 1.00 0.00 C ATOM 407 O LEU A 31 9.943 2.232 -0.923 1.00 0.00 O ATOM 408 CB LEU A 31 9.827 0.261 -3.575 1.00 0.00 C ATOM 409 CG LEU A 31 9.422 -0.950 -4.417 1.00 0.00 C ATOM 410 CD1 LEU A 31 8.984 -0.512 -5.805 1.00 0.00 C ATOM 411 CD2 LEU A 31 10.571 -1.944 -4.506 1.00 0.00 C ATOM 0 H LEU A 31 7.598 0.537 -2.561 1.00 0.00 H new ATOM 0 HA LEU A 31 9.906 -0.854 -1.737 1.00 0.00 H new ATOM 0 HB2 LEU A 31 9.278 1.130 -3.937 1.00 0.00 H new ATOM 0 HB3 LEU A 31 10.885 0.459 -3.745 1.00 0.00 H new ATOM 0 HG LEU A 31 8.579 -1.442 -3.932 1.00 0.00 H new ATOM 0 HD11 LEU A 31 8.700 -1.387 -6.390 1.00 0.00 H new ATOM 0 HD12 LEU A 31 8.131 0.162 -5.722 1.00 0.00 H new ATOM 0 HD13 LEU A 31 9.807 0.004 -6.300 1.00 0.00 H new ATOM 0 HD21 LEU A 31 10.266 -2.800 -5.109 1.00 0.00 H new ATOM 0 HD22 LEU A 31 11.433 -1.463 -4.969 1.00 0.00 H new ATOM 0 HD23 LEU A 31 10.838 -2.282 -3.505 1.00 0.00 H new ATOM 423 N PRO A 32 11.727 0.874 -1.145 1.00 0.00 N ATOM 424 CA PRO A 32 12.322 -0.379 -1.621 1.00 0.00 C ATOM 425 C PRO A 32 11.828 -1.589 -0.837 1.00 0.00 C ATOM 426 O PRO A 32 11.468 -2.613 -1.417 1.00 0.00 O ATOM 427 CB PRO A 32 13.820 -0.169 -1.393 1.00 0.00 C ATOM 428 CG PRO A 32 13.900 0.828 -0.290 1.00 0.00 C ATOM 429 CD PRO A 32 12.710 1.731 -0.461 1.00 0.00 C ATOM 0 HA PRO A 32 12.060 -0.587 -2.658 1.00 0.00 H new ATOM 0 HB2 PRO A 32 14.313 -1.102 -1.120 1.00 0.00 H new ATOM 0 HB3 PRO A 32 14.310 0.198 -2.295 1.00 0.00 H new ATOM 0 HG2 PRO A 32 13.880 0.336 0.683 1.00 0.00 H new ATOM 0 HG3 PRO A 32 14.830 1.394 -0.342 1.00 0.00 H new ATOM 0 HD2 PRO A 32 12.334 2.087 0.498 1.00 0.00 H new ATOM 0 HD3 PRO A 32 12.956 2.612 -1.053 1.00 0.00 H new ATOM 437 N CYS A 33 11.811 -1.465 0.486 1.00 0.00 N ATOM 438 CA CYS A 33 11.362 -2.550 1.351 1.00 0.00 C ATOM 439 C CYS A 33 10.305 -3.400 0.652 1.00 0.00 C ATOM 440 O CYS A 33 10.291 -4.624 0.786 1.00 0.00 O ATOM 441 CB CYS A 33 10.796 -1.986 2.657 1.00 0.00 C ATOM 442 SG CYS A 33 8.992 -1.732 2.637 1.00 0.00 S ATOM 0 H CYS A 33 12.103 -0.623 0.983 1.00 0.00 H new ATOM 0 HA CYS A 33 12.221 -3.182 1.577 1.00 0.00 H new ATOM 0 HB2 CYS A 33 11.048 -2.664 3.472 1.00 0.00 H new ATOM 0 HB3 CYS A 33 11.284 -1.035 2.871 1.00 0.00 H new ATOM 0 HG CYS A 33 8.682 -0.894 1.693 1.00 0.00 H new ATOM 447 N ARG A 34 9.423 -2.744 -0.094 1.00 0.00 N ATOM 448 CA ARG A 34 8.363 -3.439 -0.813 1.00 0.00 C ATOM 449 C ARG A 34 7.509 -4.266 0.142 1.00 0.00 C ATOM 450 O ARG A 34 7.339 -5.471 -0.045 1.00 0.00 O ATOM 451 CB ARG A 34 8.959 -4.343 -1.894 1.00 0.00 C ATOM 452 CG ARG A 34 8.074 -4.492 -3.121 1.00 0.00 C ATOM 453 CD ARG A 34 8.447 -5.723 -3.931 1.00 0.00 C ATOM 454 NE ARG A 34 9.827 -5.667 -4.408 1.00 0.00 N ATOM 455 CZ ARG A 34 10.442 -6.684 -5.000 1.00 0.00 C ATOM 456 NH1 ARG A 34 9.803 -7.831 -5.188 1.00 0.00 N ATOM 457 NH2 ARG A 34 11.698 -6.556 -5.407 1.00 0.00 N ATOM 0 H ARG A 34 9.422 -1.731 -0.216 1.00 0.00 H new ATOM 0 HA ARG A 34 7.727 -2.690 -1.285 1.00 0.00 H new ATOM 0 HB2 ARG A 34 9.925 -3.941 -2.200 1.00 0.00 H new ATOM 0 HB3 ARG A 34 9.145 -5.329 -1.469 1.00 0.00 H new ATOM 0 HG2 ARG A 34 7.031 -4.561 -2.812 1.00 0.00 H new ATOM 0 HG3 ARG A 34 8.164 -3.603 -3.746 1.00 0.00 H new ATOM 0 HD2 ARG A 34 8.311 -6.615 -3.319 1.00 0.00 H new ATOM 0 HD3 ARG A 34 7.773 -5.815 -4.782 1.00 0.00 H new ATOM 0 HE ARG A 34 10.347 -4.799 -4.279 1.00 0.00 H new ATOM 0 HH11 ARG A 34 8.837 -7.933 -4.878 1.00 0.00 H new ATOM 0 HH12 ARG A 34 10.278 -8.611 -5.643 1.00 0.00 H new ATOM 0 HH21 ARG A 34 12.193 -5.675 -5.265 1.00 0.00 H new ATOM 0 HH22 ARG A 34 12.169 -7.338 -5.862 1.00 0.00 H new ATOM 471 N HIS A 35 6.975 -3.610 1.168 1.00 0.00 N ATOM 472 CA HIS A 35 6.138 -4.286 2.154 1.00 0.00 C ATOM 473 C HIS A 35 4.664 -3.971 1.921 1.00 0.00 C ATOM 474 O HIS A 35 4.187 -2.886 2.259 1.00 0.00 O ATOM 475 CB HIS A 35 6.543 -3.869 3.569 1.00 0.00 C ATOM 476 CG HIS A 35 7.878 -4.402 3.991 1.00 0.00 C ATOM 477 ND1 HIS A 35 8.568 -3.922 5.083 1.00 0.00 N ATOM 478 CD2 HIS A 35 8.649 -5.380 3.459 1.00 0.00 C ATOM 479 CE1 HIS A 35 9.706 -4.581 5.206 1.00 0.00 C ATOM 480 NE2 HIS A 35 9.779 -5.472 4.233 1.00 0.00 N ATOM 0 H HIS A 35 7.107 -2.613 1.338 1.00 0.00 H new ATOM 0 HA HIS A 35 6.284 -5.361 2.044 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.560 -2.781 3.627 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.785 -4.214 4.272 1.00 0.00 H new ATOM 0 HD2 HIS A 35 8.418 -5.976 2.589 1.00 0.00 H new ATOM 0 HE1 HIS A 35 10.450 -4.419 5.972 1.00 0.00 H new ATOM 0 HE2 HIS A 35 10.550 -6.123 4.082 1.00 0.00 H new ATOM 488 N THR A 36 3.943 -4.926 1.342 1.00 0.00 N ATOM 489 CA THR A 36 2.523 -4.751 1.062 1.00 0.00 C ATOM 490 C THR A 36 1.706 -4.745 2.349 1.00 0.00 C ATOM 491 O THR A 36 1.152 -5.769 2.748 1.00 0.00 O ATOM 492 CB THR A 36 1.992 -5.861 0.135 1.00 0.00 C ATOM 493 OG1 THR A 36 2.413 -7.143 0.616 1.00 0.00 O ATOM 494 CG2 THR A 36 2.488 -5.660 -1.289 1.00 0.00 C ATOM 0 H THR A 36 4.320 -5.830 1.057 1.00 0.00 H new ATOM 0 HA THR A 36 2.416 -3.788 0.562 1.00 0.00 H new ATOM 0 HB THR A 36 0.903 -5.813 0.133 1.00 0.00 H new ATOM 0 HG1 THR A 36 2.139 -7.248 1.551 1.00 0.00 H new ATOM 0 HG21 THR A 36 2.100 -6.456 -1.925 1.00 0.00 H new ATOM 0 HG22 THR A 36 2.142 -4.696 -1.662 1.00 0.00 H new ATOM 0 HG23 THR A 36 3.578 -5.684 -1.302 1.00 0.00 H new ATOM 502 N CYS A 37 1.635 -3.586 2.993 1.00 0.00 N ATOM 503 CA CYS A 37 0.885 -3.447 4.236 1.00 0.00 C ATOM 504 C CYS A 37 0.031 -2.184 4.217 1.00 0.00 C ATOM 505 O CYS A 37 -0.101 -1.495 5.230 1.00 0.00 O ATOM 506 CB CYS A 37 1.839 -3.414 5.431 1.00 0.00 C ATOM 507 SG CYS A 37 3.231 -2.277 5.232 1.00 0.00 S ATOM 0 H CYS A 37 2.088 -2.729 2.675 1.00 0.00 H new ATOM 0 HA CYS A 37 0.225 -4.309 4.331 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.278 -3.133 6.322 1.00 0.00 H new ATOM 0 HB3 CYS A 37 2.226 -4.419 5.602 1.00 0.00 H new ATOM 0 HG CYS A 37 3.737 -2.414 4.042 1.00 0.00 H new ATOM 513 N LEU A 38 -0.547 -1.884 3.059 1.00 0.00 N ATOM 514 CA LEU A 38 -1.388 -0.702 2.907 1.00 0.00 C ATOM 515 C LEU A 38 -2.313 -0.843 1.702 1.00 0.00 C ATOM 516 O LEU A 38 -1.866 -1.152 0.596 1.00 0.00 O ATOM 517 CB LEU A 38 -0.521 0.549 2.755 1.00 0.00 C ATOM 518 CG LEU A 38 0.186 1.033 4.022 1.00 0.00 C ATOM 519 CD1 LEU A 38 0.988 2.294 3.737 1.00 0.00 C ATOM 520 CD2 LEU A 38 -0.823 1.280 5.134 1.00 0.00 C ATOM 0 H LEU A 38 -0.449 -2.443 2.212 1.00 0.00 H new ATOM 0 HA LEU A 38 -2.001 -0.605 3.803 1.00 0.00 H new ATOM 0 HB2 LEU A 38 0.234 0.353 1.994 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -1.148 1.358 2.381 1.00 0.00 H new ATOM 0 HG LEU A 38 0.875 0.255 4.350 1.00 0.00 H new ATOM 0 HD11 LEU A 38 1.484 2.624 4.650 1.00 0.00 H new ATOM 0 HD12 LEU A 38 1.736 2.084 2.973 1.00 0.00 H new ATOM 0 HD13 LEU A 38 0.319 3.079 3.384 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -0.302 1.624 6.028 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -1.537 2.039 4.815 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -1.353 0.354 5.357 1.00 0.00 H new ATOM 532 N CYS A 39 -3.602 -0.612 1.921 1.00 0.00 N ATOM 533 CA CYS A 39 -4.590 -0.711 0.853 1.00 0.00 C ATOM 534 C CYS A 39 -4.407 0.412 -0.163 1.00 0.00 C ATOM 535 O CYS A 39 -3.518 1.252 -0.022 1.00 0.00 O ATOM 536 CB CYS A 39 -6.005 -0.664 1.433 1.00 0.00 C ATOM 537 SG CYS A 39 -6.305 -1.874 2.761 1.00 0.00 S ATOM 0 H CYS A 39 -3.988 -0.355 2.829 1.00 0.00 H new ATOM 0 HA CYS A 39 -4.445 -1.664 0.344 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -6.195 0.338 1.819 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -6.721 -0.837 0.630 1.00 0.00 H new ATOM 0 HG CYS A 39 -7.060 -1.338 3.674 1.00 0.00 H new ATOM 542 N ASP A 40 -5.255 0.420 -1.187 1.00 0.00 N ATOM 543 CA ASP A 40 -5.188 1.440 -2.226 1.00 0.00 C ATOM 544 C ASP A 40 -5.294 2.838 -1.623 1.00 0.00 C ATOM 545 O ASP A 40 -4.801 3.810 -2.194 1.00 0.00 O ATOM 546 CB ASP A 40 -6.303 1.228 -3.251 1.00 0.00 C ATOM 547 CG ASP A 40 -7.684 1.403 -2.649 1.00 0.00 C ATOM 548 OD1 ASP A 40 -8.156 0.469 -1.967 1.00 0.00 O ATOM 549 OD2 ASP A 40 -8.292 2.472 -2.860 1.00 0.00 O ATOM 0 H ASP A 40 -5.996 -0.268 -1.319 1.00 0.00 H new ATOM 0 HA ASP A 40 -4.223 1.351 -2.726 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -6.176 1.933 -4.073 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -6.218 0.227 -3.674 1.00 0.00 H new ATOM 554 N GLY A 41 -5.940 2.931 -0.465 1.00 0.00 N ATOM 555 CA GLY A 41 -6.100 4.213 0.194 1.00 0.00 C ATOM 556 C GLY A 41 -5.111 4.410 1.327 1.00 0.00 C ATOM 557 O GLY A 41 -4.539 5.489 1.481 1.00 0.00 O ATOM 0 H GLY A 41 -6.355 2.141 0.028 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -5.974 5.012 -0.537 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -7.115 4.294 0.583 1.00 0.00 H new ATOM 561 N CYS A 42 -4.911 3.364 2.123 1.00 0.00 N ATOM 562 CA CYS A 42 -3.986 3.426 3.249 1.00 0.00 C ATOM 563 C CYS A 42 -2.565 3.706 2.770 1.00 0.00 C ATOM 564 O CYS A 42 -1.772 4.330 3.476 1.00 0.00 O ATOM 565 CB CYS A 42 -4.023 2.116 4.038 1.00 0.00 C ATOM 566 SG CYS A 42 -5.702 1.486 4.355 1.00 0.00 S ATOM 0 H CYS A 42 -5.377 2.464 2.009 1.00 0.00 H new ATOM 0 HA CYS A 42 -4.298 4.243 3.900 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -3.460 1.359 3.492 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -3.516 2.264 4.992 1.00 0.00 H new ATOM 0 HG CYS A 42 -5.820 0.293 3.852 1.00 0.00 H new ATOM 571 N VAL A 43 -2.248 3.239 1.566 1.00 0.00 N ATOM 572 CA VAL A 43 -0.924 3.438 0.993 1.00 0.00 C ATOM 573 C VAL A 43 -0.556 4.918 0.959 1.00 0.00 C ATOM 574 O VAL A 43 0.610 5.283 1.107 1.00 0.00 O ATOM 575 CB VAL A 43 -0.838 2.868 -0.436 1.00 0.00 C ATOM 576 CG1 VAL A 43 -1.871 3.528 -1.337 1.00 0.00 C ATOM 577 CG2 VAL A 43 0.564 3.047 -0.998 1.00 0.00 C ATOM 0 H VAL A 43 -2.892 2.720 0.969 1.00 0.00 H new ATOM 0 HA VAL A 43 -0.220 2.905 1.632 1.00 0.00 H new ATOM 0 HB VAL A 43 -1.055 1.800 -0.396 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -1.795 3.113 -2.342 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -2.870 3.343 -0.942 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -1.689 4.602 -1.373 1.00 0.00 H new ATOM 0 HG21 VAL A 43 0.606 2.639 -2.008 1.00 0.00 H new ATOM 0 HG22 VAL A 43 0.812 4.108 -1.025 1.00 0.00 H new ATOM 0 HG23 VAL A 43 1.280 2.523 -0.365 1.00 0.00 H new ATOM 587 N LYS A 44 -1.560 5.767 0.765 1.00 0.00 N ATOM 588 CA LYS A 44 -1.345 7.208 0.714 1.00 0.00 C ATOM 589 C LYS A 44 -1.560 7.839 2.086 1.00 0.00 C ATOM 590 O LYS A 44 -1.126 8.963 2.338 1.00 0.00 O ATOM 591 CB LYS A 44 -2.288 7.849 -0.307 1.00 0.00 C ATOM 592 CG LYS A 44 -3.750 7.798 0.099 1.00 0.00 C ATOM 593 CD LYS A 44 -4.516 9.001 -0.424 1.00 0.00 C ATOM 594 CE LYS A 44 -4.502 10.148 0.574 1.00 0.00 C ATOM 595 NZ LYS A 44 -3.330 11.044 0.372 1.00 0.00 N ATOM 0 H LYS A 44 -2.531 5.481 0.640 1.00 0.00 H new ATOM 0 HA LYS A 44 -0.314 7.386 0.409 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -1.997 8.889 -0.455 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -2.168 7.345 -1.266 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -4.203 6.883 -0.283 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -3.826 7.762 1.186 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -4.078 9.331 -1.366 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -5.546 8.714 -0.635 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -5.422 10.725 0.477 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -4.483 9.747 1.588 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -3.504 11.955 0.843 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -2.481 10.601 0.777 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -3.186 11.203 -0.646 1.00 0.00 H new ATOM 609 N TYR A 45 -2.231 7.108 2.970 1.00 0.00 N ATOM 610 CA TYR A 45 -2.503 7.597 4.316 1.00 0.00 C ATOM 611 C TYR A 45 -1.207 7.924 5.050 1.00 0.00 C ATOM 612 O TYR A 45 -1.134 8.895 5.804 1.00 0.00 O ATOM 613 CB TYR A 45 -3.303 6.559 5.106 1.00 0.00 C ATOM 614 CG TYR A 45 -4.800 6.732 4.991 1.00 0.00 C ATOM 615 CD1 TYR A 45 -5.378 7.186 3.812 1.00 0.00 C ATOM 616 CD2 TYR A 45 -5.637 6.442 6.062 1.00 0.00 C ATOM 617 CE1 TYR A 45 -6.746 7.347 3.702 1.00 0.00 C ATOM 618 CE2 TYR A 45 -7.005 6.598 5.960 1.00 0.00 C ATOM 619 CZ TYR A 45 -7.555 7.050 4.779 1.00 0.00 C ATOM 620 OH TYR A 45 -8.918 7.208 4.675 1.00 0.00 O ATOM 0 H TYR A 45 -2.596 6.175 2.778 1.00 0.00 H new ATOM 0 HA TYR A 45 -3.090 8.511 4.231 1.00 0.00 H new ATOM 0 HB2 TYR A 45 -3.033 5.562 4.757 1.00 0.00 H new ATOM 0 HB3 TYR A 45 -3.019 6.617 6.157 1.00 0.00 H new ATOM 0 HD1 TYR A 45 -4.747 7.417 2.967 1.00 0.00 H new ATOM 0 HD2 TYR A 45 -5.210 6.089 6.989 1.00 0.00 H new ATOM 0 HE1 TYR A 45 -7.179 7.703 2.779 1.00 0.00 H new ATOM 0 HE2 TYR A 45 -7.642 6.367 6.801 1.00 0.00 H new ATOM 0 HH TYR A 45 -9.342 6.954 5.521 1.00 0.00 H new ATOM 630 N PHE A 46 -0.184 7.106 4.824 1.00 0.00 N ATOM 631 CA PHE A 46 1.111 7.306 5.463 1.00 0.00 C ATOM 632 C PHE A 46 2.233 7.311 4.429 1.00 0.00 C ATOM 633 O PHE A 46 2.301 6.433 3.568 1.00 0.00 O ATOM 634 CB PHE A 46 1.365 6.213 6.503 1.00 0.00 C ATOM 635 CG PHE A 46 0.113 5.716 7.167 1.00 0.00 C ATOM 636 CD1 PHE A 46 -0.418 6.380 8.260 1.00 0.00 C ATOM 637 CD2 PHE A 46 -0.532 4.582 6.698 1.00 0.00 C ATOM 638 CE1 PHE A 46 -1.570 5.925 8.874 1.00 0.00 C ATOM 639 CE2 PHE A 46 -1.685 4.122 7.307 1.00 0.00 C ATOM 640 CZ PHE A 46 -2.204 4.794 8.396 1.00 0.00 C ATOM 0 H PHE A 46 -0.227 6.298 4.203 1.00 0.00 H new ATOM 0 HA PHE A 46 1.096 8.275 5.961 1.00 0.00 H new ATOM 0 HB2 PHE A 46 1.869 5.375 6.022 1.00 0.00 H new ATOM 0 HB3 PHE A 46 2.043 6.598 7.265 1.00 0.00 H new ATOM 0 HD1 PHE A 46 0.074 7.264 8.637 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -0.129 4.052 5.847 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -1.974 6.452 9.726 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -2.179 3.238 6.931 1.00 0.00 H new ATOM 0 HZ PHE A 46 -3.104 4.436 8.873 1.00 0.00 H new ATOM 650 N GLN A 47 3.111 8.304 4.520 1.00 0.00 N ATOM 651 CA GLN A 47 4.229 8.423 3.593 1.00 0.00 C ATOM 652 C GLN A 47 5.395 7.542 4.029 1.00 0.00 C ATOM 653 O GLN A 47 6.537 7.764 3.627 1.00 0.00 O ATOM 654 CB GLN A 47 4.685 9.880 3.496 1.00 0.00 C ATOM 655 CG GLN A 47 3.911 10.693 2.470 1.00 0.00 C ATOM 656 CD GLN A 47 2.420 10.714 2.748 1.00 0.00 C ATOM 657 OE1 GLN A 47 1.623 10.211 1.956 1.00 0.00 O ATOM 658 NE2 GLN A 47 2.036 11.297 3.877 1.00 0.00 N ATOM 0 H GLN A 47 3.069 9.038 5.227 1.00 0.00 H new ATOM 0 HA GLN A 47 3.892 8.088 2.612 1.00 0.00 H new ATOM 0 HB2 GLN A 47 4.581 10.350 4.474 1.00 0.00 H new ATOM 0 HB3 GLN A 47 5.745 9.904 3.242 1.00 0.00 H new ATOM 0 HG2 GLN A 47 4.290 11.715 2.461 1.00 0.00 H new ATOM 0 HG3 GLN A 47 4.086 10.279 1.477 1.00 0.00 H new ATOM 0 HE21 GLN A 47 2.731 11.701 4.504 1.00 0.00 H new ATOM 0 HE22 GLN A 47 1.046 11.341 4.117 1.00 0.00 H new ATOM 667 N GLN A 48 5.098 6.542 4.853 1.00 0.00 N ATOM 668 CA GLN A 48 6.122 5.627 5.343 1.00 0.00 C ATOM 669 C GLN A 48 5.527 4.257 5.651 1.00 0.00 C ATOM 670 O GLN A 48 4.328 4.132 5.901 1.00 0.00 O ATOM 671 CB GLN A 48 6.790 6.200 6.594 1.00 0.00 C ATOM 672 CG GLN A 48 7.982 7.093 6.293 1.00 0.00 C ATOM 673 CD GLN A 48 8.692 7.563 7.548 1.00 0.00 C ATOM 674 OE1 GLN A 48 8.385 8.627 8.087 1.00 0.00 O ATOM 675 NE2 GLN A 48 9.646 6.770 8.021 1.00 0.00 N ATOM 0 H GLN A 48 4.157 6.345 5.195 1.00 0.00 H new ATOM 0 HA GLN A 48 6.872 5.508 4.561 1.00 0.00 H new ATOM 0 HB2 GLN A 48 6.053 6.770 7.160 1.00 0.00 H new ATOM 0 HB3 GLN A 48 7.115 5.377 7.231 1.00 0.00 H new ATOM 0 HG2 GLN A 48 8.687 6.551 5.663 1.00 0.00 H new ATOM 0 HG3 GLN A 48 7.647 7.960 5.724 1.00 0.00 H new ATOM 0 HE21 GLN A 48 9.868 5.897 7.542 1.00 0.00 H new ATOM 0 HE22 GLN A 48 10.157 7.034 8.863 1.00 0.00 H new ATOM 684 N CYS A 49 6.372 3.232 5.632 1.00 0.00 N ATOM 685 CA CYS A 49 5.930 1.870 5.909 1.00 0.00 C ATOM 686 C CYS A 49 5.530 1.716 7.374 1.00 0.00 C ATOM 687 O CYS A 49 6.315 1.971 8.288 1.00 0.00 O ATOM 688 CB CYS A 49 7.037 0.872 5.563 1.00 0.00 C ATOM 689 SG CYS A 49 6.504 -0.869 5.594 1.00 0.00 S ATOM 0 H CYS A 49 7.368 3.318 5.428 1.00 0.00 H new ATOM 0 HA CYS A 49 5.058 1.664 5.289 1.00 0.00 H new ATOM 0 HB2 CYS A 49 7.424 1.105 4.571 1.00 0.00 H new ATOM 0 HB3 CYS A 49 7.861 1.001 6.265 1.00 0.00 H new ATOM 0 HG CYS A 49 5.235 -0.939 5.319 1.00 0.00 H new ATOM 694 N PRO A 50 4.279 1.288 7.603 1.00 0.00 N ATOM 695 CA PRO A 50 3.747 1.087 8.954 1.00 0.00 C ATOM 696 C PRO A 50 4.390 -0.101 9.661 1.00 0.00 C ATOM 697 O PRO A 50 3.960 -0.497 10.745 1.00 0.00 O ATOM 698 CB PRO A 50 2.259 0.826 8.714 1.00 0.00 C ATOM 699 CG PRO A 50 2.189 0.285 7.327 1.00 0.00 C ATOM 700 CD PRO A 50 3.291 0.964 6.562 1.00 0.00 C ATOM 0 HA PRO A 50 3.945 1.942 9.601 1.00 0.00 H new ATOM 0 HB2 PRO A 50 1.860 0.115 9.437 1.00 0.00 H new ATOM 0 HB3 PRO A 50 1.675 1.741 8.812 1.00 0.00 H new ATOM 0 HG2 PRO A 50 2.320 -0.797 7.323 1.00 0.00 H new ATOM 0 HG3 PRO A 50 1.218 0.490 6.877 1.00 0.00 H new ATOM 0 HD2 PRO A 50 3.712 0.310 5.798 1.00 0.00 H new ATOM 0 HD3 PRO A 50 2.934 1.860 6.054 1.00 0.00 H new ATOM 708 N MET A 51 5.421 -0.665 9.041 1.00 0.00 N ATOM 709 CA MET A 51 6.123 -1.809 9.613 1.00 0.00 C ATOM 710 C MET A 51 7.595 -1.484 9.840 1.00 0.00 C ATOM 711 O MET A 51 8.063 -1.434 10.979 1.00 0.00 O ATOM 712 CB MET A 51 5.993 -3.025 8.694 1.00 0.00 C ATOM 713 CG MET A 51 4.644 -3.718 8.790 1.00 0.00 C ATOM 714 SD MET A 51 4.707 -5.439 8.255 1.00 0.00 S ATOM 715 CE MET A 51 5.294 -5.248 6.573 1.00 0.00 C ATOM 0 H MET A 51 5.789 -0.349 8.144 1.00 0.00 H new ATOM 0 HA MET A 51 5.667 -2.040 10.576 1.00 0.00 H new ATOM 0 HB2 MET A 51 6.158 -2.711 7.663 1.00 0.00 H new ATOM 0 HB3 MET A 51 6.778 -3.741 8.939 1.00 0.00 H new ATOM 0 HG2 MET A 51 4.290 -3.675 9.820 1.00 0.00 H new ATOM 0 HG3 MET A 51 3.919 -3.179 8.181 1.00 0.00 H new ATOM 0 HE1 MET A 51 5.504 -6.229 6.147 1.00 0.00 H new ATOM 0 HE2 MET A 51 4.531 -4.749 5.976 1.00 0.00 H new ATOM 0 HE3 MET A 51 6.205 -4.650 6.571 1.00 0.00 H new ATOM 725 N CYS A 52 8.323 -1.263 8.751 1.00 0.00 N ATOM 726 CA CYS A 52 9.743 -0.943 8.831 1.00 0.00 C ATOM 727 C CYS A 52 9.956 0.563 8.955 1.00 0.00 C ATOM 728 O CYS A 52 11.012 1.017 9.395 1.00 0.00 O ATOM 729 CB CYS A 52 10.478 -1.474 7.597 1.00 0.00 C ATOM 730 SG CYS A 52 10.025 -0.634 6.046 1.00 0.00 S ATOM 0 H CYS A 52 7.952 -1.300 7.801 1.00 0.00 H new ATOM 0 HA CYS A 52 10.148 -1.424 9.722 1.00 0.00 H new ATOM 0 HB2 CYS A 52 11.552 -1.371 7.754 1.00 0.00 H new ATOM 0 HB3 CYS A 52 10.272 -2.539 7.495 1.00 0.00 H new ATOM 0 HG CYS A 52 8.772 -0.858 5.781 1.00 0.00 H new ATOM 735 N ARG A 53 8.945 1.331 8.564 1.00 0.00 N ATOM 736 CA ARG A 53 9.021 2.786 8.629 1.00 0.00 C ATOM 737 C ARG A 53 10.124 3.315 7.719 1.00 0.00 C ATOM 738 O ARG A 53 10.899 4.188 8.110 1.00 0.00 O ATOM 739 CB ARG A 53 9.271 3.240 10.070 1.00 0.00 C ATOM 740 CG ARG A 53 8.175 2.827 11.037 1.00 0.00 C ATOM 741 CD ARG A 53 6.921 3.667 10.851 1.00 0.00 C ATOM 742 NE ARG A 53 7.090 5.024 11.367 1.00 0.00 N ATOM 743 CZ ARG A 53 7.197 5.310 12.659 1.00 0.00 C ATOM 744 NH1 ARG A 53 7.154 4.342 13.562 1.00 0.00 N ATOM 745 NH2 ARG A 53 7.348 6.569 13.050 1.00 0.00 N ATOM 0 H ARG A 53 8.063 0.971 8.199 1.00 0.00 H new ATOM 0 HA ARG A 53 8.068 3.190 8.287 1.00 0.00 H new ATOM 0 HB2 ARG A 53 10.220 2.828 10.412 1.00 0.00 H new ATOM 0 HB3 ARG A 53 9.370 4.325 10.088 1.00 0.00 H new ATOM 0 HG2 ARG A 53 7.934 1.774 10.888 1.00 0.00 H new ATOM 0 HG3 ARG A 53 8.534 2.930 12.061 1.00 0.00 H new ATOM 0 HD2 ARG A 53 6.668 3.711 9.792 1.00 0.00 H new ATOM 0 HD3 ARG A 53 6.085 3.187 11.359 1.00 0.00 H new ATOM 0 HE ARG A 53 7.128 5.793 10.698 1.00 0.00 H new ATOM 0 HH11 ARG A 53 7.038 3.373 13.266 1.00 0.00 H new ATOM 0 HH12 ARG A 53 7.237 4.566 14.554 1.00 0.00 H new ATOM 0 HH21 ARG A 53 7.382 7.317 12.358 1.00 0.00 H new ATOM 0 HH22 ARG A 53 7.430 6.788 14.043 1.00 0.00 H new ATOM 759 N GLN A 54 10.191 2.777 6.505 1.00 0.00 N ATOM 760 CA GLN A 54 11.200 3.195 5.540 1.00 0.00 C ATOM 761 C GLN A 54 10.637 4.235 4.577 1.00 0.00 C ATOM 762 O GLN A 54 9.601 4.017 3.948 1.00 0.00 O ATOM 763 CB GLN A 54 11.719 1.987 4.757 1.00 0.00 C ATOM 764 CG GLN A 54 12.616 2.358 3.587 1.00 0.00 C ATOM 765 CD GLN A 54 14.076 2.467 3.982 1.00 0.00 C ATOM 766 OE1 GLN A 54 14.588 1.642 4.739 1.00 0.00 O ATOM 767 NE2 GLN A 54 14.753 3.488 3.471 1.00 0.00 N ATOM 0 H GLN A 54 9.559 2.051 6.167 1.00 0.00 H new ATOM 0 HA GLN A 54 12.026 3.646 6.090 1.00 0.00 H new ATOM 0 HB2 GLN A 54 12.271 1.336 5.435 1.00 0.00 H new ATOM 0 HB3 GLN A 54 10.870 1.414 4.385 1.00 0.00 H new ATOM 0 HG2 GLN A 54 12.511 1.609 2.802 1.00 0.00 H new ATOM 0 HG3 GLN A 54 12.285 3.308 3.168 1.00 0.00 H new ATOM 0 HE21 GLN A 54 14.288 4.148 2.848 1.00 0.00 H new ATOM 0 HE22 GLN A 54 15.739 3.613 3.702 1.00 0.00 H new ATOM 776 N PHE A 55 11.325 5.367 4.467 1.00 0.00 N ATOM 777 CA PHE A 55 10.891 6.442 3.582 1.00 0.00 C ATOM 778 C PHE A 55 10.493 5.894 2.216 1.00 0.00 C ATOM 779 O PHE A 55 11.345 5.512 1.414 1.00 0.00 O ATOM 780 CB PHE A 55 12.004 7.480 3.423 1.00 0.00 C ATOM 781 CG PHE A 55 11.884 8.300 2.171 1.00 0.00 C ATOM 782 CD1 PHE A 55 10.920 9.290 2.065 1.00 0.00 C ATOM 783 CD2 PHE A 55 12.736 8.082 1.099 1.00 0.00 C ATOM 784 CE1 PHE A 55 10.808 10.046 0.913 1.00 0.00 C ATOM 785 CE2 PHE A 55 12.628 8.835 -0.054 1.00 0.00 C ATOM 786 CZ PHE A 55 11.664 9.819 -0.147 1.00 0.00 C ATOM 0 H PHE A 55 12.185 5.564 4.979 1.00 0.00 H new ATOM 0 HA PHE A 55 10.020 6.919 4.030 1.00 0.00 H new ATOM 0 HB2 PHE A 55 11.995 8.146 4.286 1.00 0.00 H new ATOM 0 HB3 PHE A 55 12.968 6.971 3.423 1.00 0.00 H new ATOM 0 HD1 PHE A 55 10.249 9.473 2.891 1.00 0.00 H new ATOM 0 HD2 PHE A 55 13.493 7.315 1.166 1.00 0.00 H new ATOM 0 HE1 PHE A 55 10.052 10.814 0.842 1.00 0.00 H new ATOM 0 HE2 PHE A 55 13.297 8.654 -0.882 1.00 0.00 H new ATOM 0 HZ PHE A 55 11.579 10.410 -1.047 1.00 0.00 H new ATOM 796 N VAL A 56 9.190 5.858 1.956 1.00 0.00 N ATOM 797 CA VAL A 56 8.676 5.358 0.687 1.00 0.00 C ATOM 798 C VAL A 56 9.133 6.233 -0.474 1.00 0.00 C ATOM 799 O VAL A 56 8.664 7.360 -0.636 1.00 0.00 O ATOM 800 CB VAL A 56 7.138 5.290 0.691 1.00 0.00 C ATOM 801 CG1 VAL A 56 6.618 4.855 -0.671 1.00 0.00 C ATOM 802 CG2 VAL A 56 6.648 4.350 1.782 1.00 0.00 C ATOM 0 H VAL A 56 8.471 6.170 2.608 1.00 0.00 H new ATOM 0 HA VAL A 56 9.075 4.352 0.559 1.00 0.00 H new ATOM 0 HB VAL A 56 6.749 6.287 0.900 1.00 0.00 H new ATOM 0 HG11 VAL A 56 5.529 4.813 -0.648 1.00 0.00 H new ATOM 0 HG12 VAL A 56 6.938 5.571 -1.428 1.00 0.00 H new ATOM 0 HG13 VAL A 56 7.014 3.869 -0.914 1.00 0.00 H new ATOM 0 HG21 VAL A 56 5.559 4.315 1.770 1.00 0.00 H new ATOM 0 HG22 VAL A 56 7.045 3.350 1.607 1.00 0.00 H new ATOM 0 HG23 VAL A 56 6.988 4.710 2.753 1.00 0.00 H new ATOM 812 N GLN A 57 10.049 5.707 -1.281 1.00 0.00 N ATOM 813 CA GLN A 57 10.569 6.442 -2.428 1.00 0.00 C ATOM 814 C GLN A 57 9.741 6.157 -3.677 1.00 0.00 C ATOM 815 O GLN A 57 9.452 7.062 -4.460 1.00 0.00 O ATOM 816 CB GLN A 57 12.033 6.072 -2.677 1.00 0.00 C ATOM 817 CG GLN A 57 12.222 4.660 -3.208 1.00 0.00 C ATOM 818 CD GLN A 57 13.679 4.248 -3.262 1.00 0.00 C ATOM 819 OE1 GLN A 57 14.568 5.086 -3.411 1.00 0.00 O ATOM 820 NE2 GLN A 57 13.932 2.949 -3.143 1.00 0.00 N ATOM 0 H GLN A 57 10.446 4.775 -1.162 1.00 0.00 H new ATOM 0 HA GLN A 57 10.504 7.507 -2.205 1.00 0.00 H new ATOM 0 HB2 GLN A 57 12.462 6.779 -3.387 1.00 0.00 H new ATOM 0 HB3 GLN A 57 12.589 6.179 -1.746 1.00 0.00 H new ATOM 0 HG2 GLN A 57 11.674 3.962 -2.576 1.00 0.00 H new ATOM 0 HG3 GLN A 57 11.791 4.591 -4.207 1.00 0.00 H new ATOM 0 HE21 GLN A 57 13.164 2.289 -3.021 1.00 0.00 H new ATOM 0 HE22 GLN A 57 14.894 2.612 -3.174 1.00 0.00 H new ATOM 829 N GLU A 58 9.364 4.896 -3.857 1.00 0.00 N ATOM 830 CA GLU A 58 8.571 4.493 -5.013 1.00 0.00 C ATOM 831 C GLU A 58 7.503 3.478 -4.613 1.00 0.00 C ATOM 832 O GLU A 58 7.722 2.646 -3.733 1.00 0.00 O ATOM 833 CB GLU A 58 9.473 3.901 -6.097 1.00 0.00 C ATOM 834 CG GLU A 58 10.364 2.776 -5.600 1.00 0.00 C ATOM 835 CD GLU A 58 11.658 2.668 -6.384 1.00 0.00 C ATOM 836 OE1 GLU A 58 12.240 3.723 -6.715 1.00 0.00 O ATOM 837 OE2 GLU A 58 12.090 1.530 -6.664 1.00 0.00 O ATOM 0 H GLU A 58 9.595 4.135 -3.218 1.00 0.00 H new ATOM 0 HA GLU A 58 8.075 5.380 -5.408 1.00 0.00 H new ATOM 0 HB2 GLU A 58 8.852 3.528 -6.911 1.00 0.00 H new ATOM 0 HB3 GLU A 58 10.098 4.693 -6.510 1.00 0.00 H new ATOM 0 HG2 GLU A 58 10.594 2.938 -4.547 1.00 0.00 H new ATOM 0 HG3 GLU A 58 9.823 1.832 -5.667 1.00 0.00 H new ATOM 844 N SER A 59 6.348 3.555 -5.266 1.00 0.00 N ATOM 845 CA SER A 59 5.245 2.646 -4.976 1.00 0.00 C ATOM 846 C SER A 59 4.440 2.350 -6.238 1.00 0.00 C ATOM 847 O SER A 59 4.207 3.235 -7.062 1.00 0.00 O ATOM 848 CB SER A 59 4.333 3.243 -3.904 1.00 0.00 C ATOM 849 OG SER A 59 5.049 3.494 -2.706 1.00 0.00 O ATOM 0 H SER A 59 6.152 4.237 -5.999 1.00 0.00 H new ATOM 0 HA SER A 59 5.665 1.711 -4.606 1.00 0.00 H new ATOM 0 HB2 SER A 59 3.895 4.171 -4.271 1.00 0.00 H new ATOM 0 HB3 SER A 59 3.508 2.559 -3.702 1.00 0.00 H new ATOM 0 HG SER A 59 4.444 3.409 -1.940 1.00 0.00 H new ATOM 855 N PHE A 60 4.017 1.099 -6.382 1.00 0.00 N ATOM 856 CA PHE A 60 3.238 0.684 -7.544 1.00 0.00 C ATOM 857 C PHE A 60 2.167 -0.327 -7.147 1.00 0.00 C ATOM 858 O PHE A 60 2.271 -0.984 -6.112 1.00 0.00 O ATOM 859 CB PHE A 60 4.155 0.082 -8.610 1.00 0.00 C ATOM 860 CG PHE A 60 4.662 -1.288 -8.259 1.00 0.00 C ATOM 861 CD1 PHE A 60 3.812 -2.382 -8.278 1.00 0.00 C ATOM 862 CD2 PHE A 60 5.990 -1.481 -7.912 1.00 0.00 C ATOM 863 CE1 PHE A 60 4.276 -3.642 -7.956 1.00 0.00 C ATOM 864 CE2 PHE A 60 6.460 -2.740 -7.589 1.00 0.00 C ATOM 865 CZ PHE A 60 5.602 -3.822 -7.611 1.00 0.00 C ATOM 0 H PHE A 60 4.200 0.355 -5.709 1.00 0.00 H new ATOM 0 HA PHE A 60 2.746 1.565 -7.955 1.00 0.00 H new ATOM 0 HB2 PHE A 60 3.615 0.030 -9.555 1.00 0.00 H new ATOM 0 HB3 PHE A 60 5.005 0.747 -8.765 1.00 0.00 H new ATOM 0 HD1 PHE A 60 2.775 -2.248 -8.548 1.00 0.00 H new ATOM 0 HD2 PHE A 60 6.665 -0.638 -7.894 1.00 0.00 H new ATOM 0 HE1 PHE A 60 3.603 -4.486 -7.974 1.00 0.00 H new ATOM 0 HE2 PHE A 60 7.497 -2.877 -7.320 1.00 0.00 H new ATOM 0 HZ PHE A 60 5.967 -4.807 -7.359 1.00 0.00 H new ATOM 875 N ALA A 61 1.136 -0.445 -7.979 1.00 0.00 N ATOM 876 CA ALA A 61 0.046 -1.376 -7.716 1.00 0.00 C ATOM 877 C ALA A 61 0.395 -2.780 -8.201 1.00 0.00 C ATOM 878 O ALA A 61 0.782 -2.971 -9.355 1.00 0.00 O ATOM 879 CB ALA A 61 -1.235 -0.890 -8.379 1.00 0.00 C ATOM 0 H ALA A 61 1.034 0.092 -8.840 1.00 0.00 H new ATOM 0 HA ALA A 61 -0.110 -1.420 -6.638 1.00 0.00 H new ATOM 0 HB1 ALA A 61 -2.041 -1.595 -8.174 1.00 0.00 H new ATOM 0 HB2 ALA A 61 -1.501 0.090 -7.983 1.00 0.00 H new ATOM 0 HB3 ALA A 61 -1.082 -0.816 -9.456 1.00 0.00 H new ATOM 885 N LEU A 62 0.254 -3.758 -7.315 1.00 0.00 N ATOM 886 CA LEU A 62 0.556 -5.145 -7.652 1.00 0.00 C ATOM 887 C LEU A 62 -0.112 -5.543 -8.966 1.00 0.00 C ATOM 888 O LEU A 62 0.563 -5.847 -9.948 1.00 0.00 O ATOM 889 CB LEU A 62 0.093 -6.076 -6.529 1.00 0.00 C ATOM 890 CG LEU A 62 0.813 -5.920 -5.190 1.00 0.00 C ATOM 891 CD1 LEU A 62 -0.060 -6.429 -4.053 1.00 0.00 C ATOM 892 CD2 LEU A 62 2.145 -6.655 -5.212 1.00 0.00 C ATOM 0 H LEU A 62 -0.068 -3.617 -6.357 1.00 0.00 H new ATOM 0 HA LEU A 62 1.636 -5.238 -7.771 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -0.973 -5.915 -6.367 1.00 0.00 H new ATOM 0 HB3 LEU A 62 0.212 -7.106 -6.865 1.00 0.00 H new ATOM 0 HG LEU A 62 1.008 -4.860 -5.025 1.00 0.00 H new ATOM 0 HD11 LEU A 62 0.469 -6.310 -3.107 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -0.989 -5.859 -4.024 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -0.286 -7.483 -4.212 1.00 0.00 H new ATOM 0 HD21 LEU A 62 2.644 -6.533 -4.251 1.00 0.00 H new ATOM 0 HD22 LEU A 62 1.973 -7.715 -5.400 1.00 0.00 H new ATOM 0 HD23 LEU A 62 2.774 -6.244 -6.002 1.00 0.00 H new