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 -63:sc= -3.04 USER MOD Set 1.2: A 35 HIS : no HE2:sc= -1.8 K(o=-6,f=-9.3) USER MOD Set 1.3: A 37 CYS SG : rot 5:sc= 0 USER MOD Set 1.4: A 49 CYS SG : rot -30:sc= -0.893 USER MOD Set 1.5: A 51 MET CE :methyl -143:sc= -0.0593 (180deg=-0.304) USER MOD Set 1.6: A 52 CYS SG : rot -57:sc= -0.188 USER MOD Set 2.1: A 18 CYS SG : rot 170:sc= -0.455 USER MOD Set 2.2: A 21 CYS SG : rot -50:sc= 1.05 USER MOD Set 2.3: A 39 CYS SG : rot 142:sc= -0.546 USER MOD Set 2.4: A 42 CYS SG : rot 116:sc= 0.209 USER MOD Single : A 22 GLN : amide:sc= -0.0311 X(o=-0.031,f=0) USER MOD Single : A 23 ASN : amide:sc= -0.139 K(o=-0.14,f=-1.9!) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -0.54 K(o=-0.54,f=-1.1) USER MOD Single : A 36 THR OG1 : rot 55:sc= 0.644 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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) USER MOD Single : A 48 GLN : amide:sc= -0.417 X(o=-0.42,f=0) USER MOD Single : A 54 GLN : amide:sc= 0 K(o=0,f=-1.9!) USER MOD Single : A 57 GLN : amide:sc= 0 X(o=0,f=-0.084) USER MOD Single : A 59 SER OG : rot -140:sc= -0.361 USER MOD ----------------------------------------------------------------- ATOM 211 N CYS A 18 -4.070 -5.688 5.019 1.00 0.00 N ATOM 212 CA CYS A 18 -3.702 -4.377 5.538 1.00 0.00 C ATOM 213 C CYS A 18 -3.660 -4.389 7.064 1.00 0.00 C ATOM 214 O CYS A 18 -4.602 -4.835 7.718 1.00 0.00 O ATOM 215 CB CYS A 18 -4.691 -3.316 5.053 1.00 0.00 C ATOM 216 SG CYS A 18 -4.310 -1.627 5.620 1.00 0.00 S ATOM 0 HA CYS A 18 -2.707 -4.133 5.166 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.712 -3.326 3.963 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.691 -3.585 5.393 1.00 0.00 H new ATOM 0 HG CYS A 18 -5.067 -0.777 4.991 1.00 0.00 H new ATOM 221 N VAL A 19 -2.560 -3.893 7.624 1.00 0.00 N ATOM 222 CA VAL A 19 -2.396 -3.845 9.071 1.00 0.00 C ATOM 223 C VAL A 19 -2.841 -2.498 9.631 1.00 0.00 C ATOM 224 O VAL A 19 -2.415 -2.091 10.712 1.00 0.00 O ATOM 225 CB VAL A 19 -0.932 -4.099 9.479 1.00 0.00 C ATOM 226 CG1 VAL A 19 -0.391 -5.336 8.780 1.00 0.00 C ATOM 227 CG2 VAL A 19 -0.074 -2.882 9.167 1.00 0.00 C ATOM 0 H VAL A 19 -1.771 -3.519 7.097 1.00 0.00 H new ATOM 0 HA VAL A 19 -3.024 -4.633 9.486 1.00 0.00 H new ATOM 0 HB VAL A 19 -0.897 -4.274 10.554 1.00 0.00 H new ATOM 0 HG11 VAL A 19 0.644 -5.500 9.080 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -0.991 -6.203 9.058 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -0.438 -5.193 7.700 1.00 0.00 H new ATOM 0 HG21 VAL A 19 0.957 -3.078 9.461 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -0.113 -2.674 8.098 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -0.451 -2.020 9.718 1.00 0.00 H new ATOM 237 N VAL A 20 -3.700 -1.809 8.887 1.00 0.00 N ATOM 238 CA VAL A 20 -4.205 -0.509 9.309 1.00 0.00 C ATOM 239 C VAL A 20 -5.721 -0.534 9.477 1.00 0.00 C ATOM 240 O VAL A 20 -6.247 -0.157 10.524 1.00 0.00 O ATOM 241 CB VAL A 20 -3.830 0.593 8.301 1.00 0.00 C ATOM 242 CG1 VAL A 20 -4.389 1.937 8.744 1.00 0.00 C ATOM 243 CG2 VAL A 20 -2.320 0.666 8.129 1.00 0.00 C ATOM 0 H VAL A 20 -4.061 -2.130 7.989 1.00 0.00 H new ATOM 0 HA VAL A 20 -3.740 -0.287 10.270 1.00 0.00 H new ATOM 0 HB VAL A 20 -4.272 0.343 7.336 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -4.113 2.703 8.019 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -5.475 1.875 8.811 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -3.980 2.198 9.720 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -2.073 1.450 7.413 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -1.855 0.891 9.089 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -1.949 -0.291 7.762 1.00 0.00 H new ATOM 253 N CYS A 21 -6.417 -0.981 8.438 1.00 0.00 N ATOM 254 CA CYS A 21 -7.872 -1.058 8.467 1.00 0.00 C ATOM 255 C CYS A 21 -8.344 -2.506 8.370 1.00 0.00 C ATOM 256 O CYS A 21 -9.502 -2.812 8.653 1.00 0.00 O ATOM 257 CB CYS A 21 -8.470 -0.237 7.323 1.00 0.00 C ATOM 258 SG CYS A 21 -8.210 -0.963 5.673 1.00 0.00 S ATOM 0 H CYS A 21 -5.996 -1.296 7.564 1.00 0.00 H new ATOM 0 HA CYS A 21 -8.213 -0.647 9.417 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -9.540 -0.122 7.493 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -8.035 0.762 7.341 1.00 0.00 H new ATOM 0 HG CYS A 21 -6.952 -1.255 5.521 1.00 0.00 H new ATOM 263 N GLN A 22 -7.437 -3.391 7.968 1.00 0.00 N ATOM 264 CA GLN A 22 -7.761 -4.807 7.834 1.00 0.00 C ATOM 265 C GLN A 22 -9.160 -4.993 7.256 1.00 0.00 C ATOM 266 O GLN A 22 -9.889 -5.901 7.653 1.00 0.00 O ATOM 267 CB GLN A 22 -7.658 -5.506 9.191 1.00 0.00 C ATOM 268 CG GLN A 22 -8.739 -5.086 10.175 1.00 0.00 C ATOM 269 CD GLN A 22 -9.063 -6.171 11.182 1.00 0.00 C ATOM 270 OE1 GLN A 22 -8.814 -6.018 12.379 1.00 0.00 O ATOM 271 NE2 GLN A 22 -9.624 -7.275 10.704 1.00 0.00 N ATOM 0 H GLN A 22 -6.474 -3.153 7.730 1.00 0.00 H new ATOM 0 HA GLN A 22 -7.043 -5.255 7.148 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -7.714 -6.584 9.040 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -6.681 -5.296 9.626 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -8.415 -4.189 10.704 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -9.643 -4.823 9.626 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -9.813 -7.360 9.705 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -9.866 -8.038 11.335 1.00 0.00 H new ATOM 280 N ASN A 23 -9.528 -4.126 6.319 1.00 0.00 N ATOM 281 CA ASN A 23 -10.842 -4.195 5.688 1.00 0.00 C ATOM 282 C ASN A 23 -10.711 -4.418 4.184 1.00 0.00 C ATOM 283 O ASN A 23 -11.522 -5.115 3.577 1.00 0.00 O ATOM 284 CB ASN A 23 -11.628 -2.910 5.958 1.00 0.00 C ATOM 285 CG ASN A 23 -12.425 -2.979 7.246 1.00 0.00 C ATOM 286 OD1 ASN A 23 -12.394 -3.986 7.954 1.00 0.00 O ATOM 287 ND2 ASN A 23 -13.143 -1.907 7.555 1.00 0.00 N ATOM 0 H ASN A 23 -8.936 -3.368 5.980 1.00 0.00 H new ATOM 0 HA ASN A 23 -11.381 -5.040 6.117 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -10.937 -2.068 6.006 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -12.305 -2.720 5.125 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -13.700 -1.895 8.410 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -13.138 -1.095 6.938 1.00 0.00 H new ATOM 294 N GLY A 24 -9.682 -3.821 3.590 1.00 0.00 N ATOM 295 CA GLY A 24 -9.463 -3.967 2.162 1.00 0.00 C ATOM 296 C GLY A 24 -8.201 -4.743 1.846 1.00 0.00 C ATOM 297 O GLY A 24 -7.320 -4.886 2.695 1.00 0.00 O ATOM 0 H GLY A 24 -8.996 -3.239 4.072 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -10.319 -4.474 1.716 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -9.403 -2.980 1.704 1.00 0.00 H new ATOM 301 N THR A 25 -8.111 -5.251 0.620 1.00 0.00 N ATOM 302 CA THR A 25 -6.948 -6.019 0.194 1.00 0.00 C ATOM 303 C THR A 25 -5.827 -5.102 -0.280 1.00 0.00 C ATOM 304 O THR A 25 -6.015 -4.291 -1.187 1.00 0.00 O ATOM 305 CB THR A 25 -7.308 -6.999 -0.939 1.00 0.00 C ATOM 306 OG1 THR A 25 -6.144 -7.731 -1.341 1.00 0.00 O ATOM 307 CG2 THR A 25 -7.885 -6.257 -2.134 1.00 0.00 C ATOM 0 H THR A 25 -8.830 -5.144 -0.095 1.00 0.00 H new ATOM 0 HA THR A 25 -6.608 -6.585 1.061 1.00 0.00 H new ATOM 0 HB THR A 25 -8.061 -7.692 -0.565 1.00 0.00 H new ATOM 0 HG1 THR A 25 -6.381 -8.353 -2.060 1.00 0.00 H new ATOM 0 HG21 THR A 25 -8.131 -6.970 -2.921 1.00 0.00 H new ATOM 0 HG22 THR A 25 -8.787 -5.725 -1.831 1.00 0.00 H new ATOM 0 HG23 THR A 25 -7.151 -5.543 -2.508 1.00 0.00 H new ATOM 315 N VAL A 26 -4.658 -5.235 0.340 1.00 0.00 N ATOM 316 CA VAL A 26 -3.504 -4.419 -0.020 1.00 0.00 C ATOM 317 C VAL A 26 -2.990 -4.778 -1.410 1.00 0.00 C ATOM 318 O VAL A 26 -2.635 -5.925 -1.675 1.00 0.00 O ATOM 319 CB VAL A 26 -2.360 -4.587 0.997 1.00 0.00 C ATOM 320 CG1 VAL A 26 -2.675 -3.837 2.283 1.00 0.00 C ATOM 321 CG2 VAL A 26 -2.106 -6.059 1.278 1.00 0.00 C ATOM 0 H VAL A 26 -4.485 -5.900 1.094 1.00 0.00 H new ATOM 0 HA VAL A 26 -3.836 -3.381 -0.015 1.00 0.00 H new ATOM 0 HB VAL A 26 -1.452 -4.162 0.568 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -1.856 -3.967 2.990 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -2.801 -2.777 2.064 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -3.595 -4.229 2.717 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -1.294 -6.157 1.999 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -3.010 -6.513 1.685 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -1.832 -6.564 0.352 1.00 0.00 H new ATOM 331 N ASN A 27 -2.952 -3.787 -2.295 1.00 0.00 N ATOM 332 CA ASN A 27 -2.482 -3.997 -3.658 1.00 0.00 C ATOM 333 C ASN A 27 -1.434 -2.955 -4.039 1.00 0.00 C ATOM 334 O ASN A 27 -1.421 -2.455 -5.163 1.00 0.00 O ATOM 335 CB ASN A 27 -3.655 -3.938 -4.640 1.00 0.00 C ATOM 336 CG ASN A 27 -3.287 -4.470 -6.012 1.00 0.00 C ATOM 337 OD1 ASN A 27 -2.730 -5.561 -6.139 1.00 0.00 O ATOM 338 ND2 ASN A 27 -3.598 -3.700 -7.047 1.00 0.00 N ATOM 0 H ASN A 27 -3.241 -2.830 -2.092 1.00 0.00 H new ATOM 0 HA ASN A 27 -2.023 -4.984 -3.709 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -4.489 -4.515 -4.241 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -3.997 -2.907 -4.733 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -3.376 -4.005 -7.995 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -4.059 -2.803 -6.895 1.00 0.00 H new ATOM 345 N TRP A 28 -0.557 -2.635 -3.095 1.00 0.00 N ATOM 346 CA TRP A 28 0.496 -1.654 -3.330 1.00 0.00 C ATOM 347 C TRP A 28 1.728 -1.963 -2.488 1.00 0.00 C ATOM 348 O TRP A 28 1.620 -2.240 -1.292 1.00 0.00 O ATOM 349 CB TRP A 28 -0.011 -0.245 -3.017 1.00 0.00 C ATOM 350 CG TRP A 28 -0.951 0.292 -4.054 1.00 0.00 C ATOM 351 CD1 TRP A 28 -2.298 0.078 -4.130 1.00 0.00 C ATOM 352 CD2 TRP A 28 -0.614 1.132 -5.164 1.00 0.00 C ATOM 353 NE1 TRP A 28 -2.818 0.733 -5.220 1.00 0.00 N ATOM 354 CE2 TRP A 28 -1.805 1.388 -5.870 1.00 0.00 C ATOM 355 CE3 TRP A 28 0.579 1.693 -5.628 1.00 0.00 C ATOM 356 CZ2 TRP A 28 -1.836 2.179 -7.016 1.00 0.00 C ATOM 357 CZ3 TRP A 28 0.546 2.478 -6.766 1.00 0.00 C ATOM 358 CH2 TRP A 28 -0.654 2.716 -7.448 1.00 0.00 C ATOM 0 H TRP A 28 -0.554 -3.041 -2.159 1.00 0.00 H new ATOM 0 HA TRP A 28 0.777 -1.706 -4.382 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -0.515 -0.254 -2.050 1.00 0.00 H new ATOM 0 HB3 TRP A 28 0.841 0.428 -2.926 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -2.870 -0.519 -3.435 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -3.799 0.732 -5.500 1.00 0.00 H new ATOM 0 HE3 TRP A 28 1.509 1.517 -5.108 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -2.760 2.362 -7.545 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 1.462 2.915 -7.135 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -0.646 3.336 -8.332 1.00 0.00 H new ATOM 369 N VAL A 29 2.898 -1.911 -3.115 1.00 0.00 N ATOM 370 CA VAL A 29 4.151 -2.185 -2.421 1.00 0.00 C ATOM 371 C VAL A 29 4.840 -0.892 -2.003 1.00 0.00 C ATOM 372 O VAL A 29 4.827 0.097 -2.736 1.00 0.00 O ATOM 373 CB VAL A 29 5.113 -3.006 -3.301 1.00 0.00 C ATOM 374 CG1 VAL A 29 4.489 -4.343 -3.672 1.00 0.00 C ATOM 375 CG2 VAL A 29 5.493 -2.221 -4.548 1.00 0.00 C ATOM 0 H VAL A 29 3.005 -1.682 -4.103 1.00 0.00 H new ATOM 0 HA VAL A 29 3.901 -2.764 -1.532 1.00 0.00 H new ATOM 0 HB VAL A 29 6.021 -3.203 -2.731 1.00 0.00 H new ATOM 0 HG11 VAL A 29 5.183 -4.909 -4.294 1.00 0.00 H new ATOM 0 HG12 VAL A 29 4.272 -4.907 -2.765 1.00 0.00 H new ATOM 0 HG13 VAL A 29 3.564 -4.172 -4.224 1.00 0.00 H new ATOM 0 HG21 VAL A 29 6.173 -2.815 -5.159 1.00 0.00 H new ATOM 0 HG22 VAL A 29 4.595 -1.993 -5.122 1.00 0.00 H new ATOM 0 HG23 VAL A 29 5.984 -1.292 -4.258 1.00 0.00 H new ATOM 385 N LEU A 30 5.444 -0.907 -0.819 1.00 0.00 N ATOM 386 CA LEU A 30 6.141 0.266 -0.302 1.00 0.00 C ATOM 387 C LEU A 30 7.650 0.121 -0.471 1.00 0.00 C ATOM 388 O LEU A 30 8.364 -0.206 0.479 1.00 0.00 O ATOM 389 CB LEU A 30 5.800 0.476 1.175 1.00 0.00 C ATOM 390 CG LEU A 30 4.311 0.514 1.521 1.00 0.00 C ATOM 391 CD1 LEU A 30 4.113 0.511 3.028 1.00 0.00 C ATOM 392 CD2 LEU A 30 3.649 1.735 0.898 1.00 0.00 C ATOM 0 H LEU A 30 5.465 -1.717 -0.200 1.00 0.00 H new ATOM 0 HA LEU A 30 5.812 1.135 -0.872 1.00 0.00 H new ATOM 0 HB2 LEU A 30 6.266 -0.323 1.752 1.00 0.00 H new ATOM 0 HB3 LEU A 30 6.253 1.412 1.502 1.00 0.00 H new ATOM 0 HG LEU A 30 3.840 -0.379 1.111 1.00 0.00 H new ATOM 0 HD11 LEU A 30 3.047 0.538 3.255 1.00 0.00 H new ATOM 0 HD12 LEU A 30 4.551 -0.393 3.451 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.599 1.386 3.461 1.00 0.00 H new ATOM 0 HD21 LEU A 30 2.590 1.745 1.155 1.00 0.00 H new ATOM 0 HD22 LEU A 30 4.123 2.640 1.278 1.00 0.00 H new ATOM 0 HD23 LEU A 30 3.759 1.695 -0.186 1.00 0.00 H new ATOM 404 N LEU A 31 8.130 0.368 -1.685 1.00 0.00 N ATOM 405 CA LEU A 31 9.556 0.268 -1.979 1.00 0.00 C ATOM 406 C LEU A 31 10.356 1.261 -1.143 1.00 0.00 C ATOM 407 O LEU A 31 9.835 2.273 -0.671 1.00 0.00 O ATOM 408 CB LEU A 31 9.809 0.515 -3.467 1.00 0.00 C ATOM 409 CG LEU A 31 9.502 -0.654 -4.403 1.00 0.00 C ATOM 410 CD1 LEU A 31 9.122 -0.146 -5.785 1.00 0.00 C ATOM 411 CD2 LEU A 31 10.697 -1.595 -4.490 1.00 0.00 C ATOM 0 H LEU A 31 7.553 0.639 -2.481 1.00 0.00 H new ATOM 0 HA LEU A 31 9.884 -0.740 -1.724 1.00 0.00 H new ATOM 0 HB2 LEU A 31 9.211 1.371 -3.779 1.00 0.00 H new ATOM 0 HB3 LEU A 31 10.855 0.793 -3.596 1.00 0.00 H new ATOM 0 HG LEU A 31 8.656 -1.208 -3.996 1.00 0.00 H new ATOM 0 HD11 LEU A 31 8.907 -0.992 -6.437 1.00 0.00 H new ATOM 0 HD12 LEU A 31 8.238 0.488 -5.709 1.00 0.00 H new ATOM 0 HD13 LEU A 31 9.948 0.431 -6.200 1.00 0.00 H new ATOM 0 HD21 LEU A 31 10.461 -2.422 -5.160 1.00 0.00 H new ATOM 0 HD22 LEU A 31 11.561 -1.052 -4.873 1.00 0.00 H new ATOM 0 HD23 LEU A 31 10.925 -1.986 -3.498 1.00 0.00 H new ATOM 423 N PRO A 32 11.651 0.970 -0.956 1.00 0.00 N ATOM 424 CA PRO A 32 12.281 -0.232 -1.511 1.00 0.00 C ATOM 425 C PRO A 32 11.794 -1.507 -0.833 1.00 0.00 C ATOM 426 O PRO A 32 11.441 -2.481 -1.498 1.00 0.00 O ATOM 427 CB PRO A 32 13.770 -0.013 -1.234 1.00 0.00 C ATOM 428 CG PRO A 32 13.806 0.900 -0.057 1.00 0.00 C ATOM 429 CD PRO A 32 12.602 1.791 -0.186 1.00 0.00 C ATOM 0 HA PRO A 32 12.046 -0.365 -2.567 1.00 0.00 H new ATOM 0 HB2 PRO A 32 14.276 -0.955 -1.020 1.00 0.00 H new ATOM 0 HB3 PRO A 32 14.272 0.430 -2.094 1.00 0.00 H new ATOM 0 HG2 PRO A 32 13.776 0.336 0.875 1.00 0.00 H new ATOM 0 HG3 PRO A 32 14.725 1.486 -0.046 1.00 0.00 H new ATOM 0 HD2 PRO A 32 12.199 2.065 0.789 1.00 0.00 H new ATOM 0 HD3 PRO A 32 12.843 2.719 -0.704 1.00 0.00 H new ATOM 437 N CYS A 33 11.779 -1.496 0.496 1.00 0.00 N ATOM 438 CA CYS A 33 11.336 -2.652 1.266 1.00 0.00 C ATOM 439 C CYS A 33 10.309 -3.465 0.484 1.00 0.00 C ATOM 440 O CYS A 33 10.343 -4.697 0.489 1.00 0.00 O ATOM 441 CB CYS A 33 10.737 -2.204 2.601 1.00 0.00 C ATOM 442 SG CYS A 33 8.934 -1.947 2.559 1.00 0.00 S ATOM 0 H CYS A 33 12.069 -0.699 1.062 1.00 0.00 H new ATOM 0 HA CYS A 33 12.204 -3.283 1.458 1.00 0.00 H new ATOM 0 HB2 CYS A 33 10.969 -2.951 3.360 1.00 0.00 H new ATOM 0 HB3 CYS A 33 11.218 -1.276 2.910 1.00 0.00 H new ATOM 0 HG CYS A 33 8.653 -0.978 1.739 1.00 0.00 H new ATOM 447 N ARG A 34 9.398 -2.769 -0.188 1.00 0.00 N ATOM 448 CA ARG A 34 8.361 -3.426 -0.974 1.00 0.00 C ATOM 449 C ARG A 34 7.389 -4.181 -0.071 1.00 0.00 C ATOM 450 O ARG A 34 7.151 -5.375 -0.258 1.00 0.00 O ATOM 451 CB ARG A 34 8.989 -4.389 -1.982 1.00 0.00 C ATOM 452 CG ARG A 34 8.205 -4.509 -3.280 1.00 0.00 C ATOM 453 CD ARG A 34 9.085 -4.997 -4.420 1.00 0.00 C ATOM 454 NE ARG A 34 9.551 -6.365 -4.205 1.00 0.00 N ATOM 455 CZ ARG A 34 8.889 -7.440 -4.618 1.00 0.00 C ATOM 456 NH1 ARG A 34 7.740 -7.307 -5.266 1.00 0.00 N ATOM 457 NH2 ARG A 34 9.378 -8.652 -4.385 1.00 0.00 N ATOM 0 H ARG A 34 9.357 -1.750 -0.204 1.00 0.00 H new ATOM 0 HA ARG A 34 7.807 -2.657 -1.512 1.00 0.00 H new ATOM 0 HB2 ARG A 34 10.002 -4.055 -2.209 1.00 0.00 H new ATOM 0 HB3 ARG A 34 9.073 -5.375 -1.526 1.00 0.00 H new ATOM 0 HG2 ARG A 34 7.372 -5.199 -3.141 1.00 0.00 H new ATOM 0 HG3 ARG A 34 7.777 -3.540 -3.538 1.00 0.00 H new ATOM 0 HD2 ARG A 34 8.528 -4.947 -5.355 1.00 0.00 H new ATOM 0 HD3 ARG A 34 9.944 -4.334 -4.525 1.00 0.00 H new ATOM 0 HE ARG A 34 10.433 -6.502 -3.711 1.00 0.00 H new ATOM 0 HH11 ARG A 34 7.362 -6.377 -5.449 1.00 0.00 H new ATOM 0 HH12 ARG A 34 7.234 -8.134 -5.582 1.00 0.00 H new ATOM 0 HH21 ARG A 34 10.263 -8.758 -3.888 1.00 0.00 H new ATOM 0 HH22 ARG A 34 8.869 -9.477 -4.702 1.00 0.00 H new ATOM 471 N HIS A 35 6.833 -3.477 0.910 1.00 0.00 N ATOM 472 CA HIS A 35 5.888 -4.081 1.843 1.00 0.00 C ATOM 473 C HIS A 35 4.454 -3.714 1.476 1.00 0.00 C ATOM 474 O HIS A 35 4.129 -2.541 1.290 1.00 0.00 O ATOM 475 CB HIS A 35 6.192 -3.631 3.273 1.00 0.00 C ATOM 476 CG HIS A 35 7.394 -4.298 3.867 1.00 0.00 C ATOM 477 ND1 HIS A 35 7.960 -3.904 5.062 1.00 0.00 N ATOM 478 CD2 HIS A 35 8.137 -5.341 3.426 1.00 0.00 C ATOM 479 CE1 HIS A 35 9.000 -4.673 5.329 1.00 0.00 C ATOM 480 NE2 HIS A 35 9.128 -5.553 4.352 1.00 0.00 N ATOM 0 H HIS A 35 7.020 -2.489 1.079 1.00 0.00 H new ATOM 0 HA HIS A 35 5.995 -5.164 1.781 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.344 -2.552 3.281 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.325 -3.835 3.902 1.00 0.00 H new ATOM 0 HD1 HIS A 35 7.627 -3.138 5.648 1.00 0.00 H new ATOM 0 HD2 HIS A 35 7.979 -5.901 2.516 1.00 0.00 H new ATOM 0 HE1 HIS A 35 9.637 -4.596 6.198 1.00 0.00 H new ATOM 488 N THR A 36 3.596 -4.725 1.373 1.00 0.00 N ATOM 489 CA THR A 36 2.197 -4.510 1.027 1.00 0.00 C ATOM 490 C THR A 36 1.311 -4.557 2.266 1.00 0.00 C ATOM 491 O THR A 36 0.674 -5.573 2.547 1.00 0.00 O ATOM 492 CB THR A 36 1.702 -5.559 0.014 1.00 0.00 C ATOM 493 OG1 THR A 36 1.883 -6.877 0.545 1.00 0.00 O ATOM 494 CG2 THR A 36 2.446 -5.432 -1.305 1.00 0.00 C ATOM 0 H THR A 36 3.847 -5.702 1.525 1.00 0.00 H new ATOM 0 HA THR A 36 2.131 -3.520 0.575 1.00 0.00 H new ATOM 0 HB THR A 36 0.642 -5.383 -0.168 1.00 0.00 H new ATOM 0 HG1 THR A 36 1.441 -6.942 1.417 1.00 0.00 H new ATOM 0 HG21 THR A 36 2.079 -6.184 -2.004 1.00 0.00 H new ATOM 0 HG22 THR A 36 2.281 -4.438 -1.721 1.00 0.00 H new ATOM 0 HG23 THR A 36 3.512 -5.583 -1.137 1.00 0.00 H new ATOM 502 N CYS A 37 1.273 -3.452 3.003 1.00 0.00 N ATOM 503 CA CYS A 37 0.464 -3.368 4.213 1.00 0.00 C ATOM 504 C CYS A 37 -0.375 -2.093 4.219 1.00 0.00 C ATOM 505 O CYS A 37 -0.720 -1.568 5.278 1.00 0.00 O ATOM 506 CB CYS A 37 1.357 -3.409 5.453 1.00 0.00 C ATOM 507 SG CYS A 37 2.224 -4.980 5.686 1.00 0.00 S ATOM 0 H CYS A 37 1.793 -2.602 2.783 1.00 0.00 H new ATOM 0 HA CYS A 37 -0.209 -4.225 4.230 1.00 0.00 H new ATOM 0 HB2 CYS A 37 2.092 -2.607 5.385 1.00 0.00 H new ATOM 0 HB3 CYS A 37 0.747 -3.209 6.334 1.00 0.00 H new ATOM 0 HG CYS A 37 1.993 -5.758 4.671 1.00 0.00 H new ATOM 513 N LEU A 38 -0.699 -1.599 3.029 1.00 0.00 N ATOM 514 CA LEU A 38 -1.495 -0.384 2.896 1.00 0.00 C ATOM 515 C LEU A 38 -2.401 -0.459 1.670 1.00 0.00 C ATOM 516 O LEU A 38 -1.928 -0.451 0.534 1.00 0.00 O ATOM 517 CB LEU A 38 -0.582 0.839 2.795 1.00 0.00 C ATOM 518 CG LEU A 38 0.127 1.254 4.084 1.00 0.00 C ATOM 519 CD1 LEU A 38 1.041 2.445 3.831 1.00 0.00 C ATOM 520 CD2 LEU A 38 -0.886 1.578 5.172 1.00 0.00 C ATOM 0 H LEU A 38 -0.423 -2.021 2.143 1.00 0.00 H new ATOM 0 HA LEU A 38 -2.121 -0.290 3.783 1.00 0.00 H new ATOM 0 HB2 LEU A 38 0.174 0.641 2.035 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -1.175 1.683 2.442 1.00 0.00 H new ATOM 0 HG LEU A 38 0.738 0.418 4.424 1.00 0.00 H new ATOM 0 HD11 LEU A 38 1.537 2.727 4.760 1.00 0.00 H new ATOM 0 HD12 LEU A 38 1.790 2.177 3.086 1.00 0.00 H new ATOM 0 HD13 LEU A 38 0.451 3.285 3.466 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -0.362 1.871 6.082 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -1.525 2.397 4.842 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -1.498 0.699 5.373 1.00 0.00 H new ATOM 532 N CYS A 39 -3.706 -0.530 1.909 1.00 0.00 N ATOM 533 CA CYS A 39 -4.679 -0.604 0.826 1.00 0.00 C ATOM 534 C CYS A 39 -4.484 0.543 -0.160 1.00 0.00 C ATOM 535 O CYS A 39 -3.829 1.538 0.151 1.00 0.00 O ATOM 536 CB CYS A 39 -6.103 -0.572 1.389 1.00 0.00 C ATOM 537 SG CYS A 39 -6.405 -1.782 2.715 1.00 0.00 S ATOM 0 H CYS A 39 -4.114 -0.538 2.844 1.00 0.00 H new ATOM 0 HA CYS A 39 -4.526 -1.544 0.296 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -6.309 0.428 1.771 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -6.807 -0.755 0.577 1.00 0.00 H new ATOM 0 HG CYS A 39 -7.171 -1.251 3.621 1.00 0.00 H new ATOM 542 N ASP A 40 -5.058 0.397 -1.349 1.00 0.00 N ATOM 543 CA ASP A 40 -4.948 1.422 -2.381 1.00 0.00 C ATOM 544 C ASP A 40 -5.131 2.815 -1.786 1.00 0.00 C ATOM 545 O ASP A 40 -4.665 3.806 -2.348 1.00 0.00 O ATOM 546 CB ASP A 40 -5.986 1.183 -3.479 1.00 0.00 C ATOM 547 CG ASP A 40 -5.672 -0.040 -4.317 1.00 0.00 C ATOM 548 OD1 ASP A 40 -5.530 -1.137 -3.736 1.00 0.00 O ATOM 549 OD2 ASP A 40 -5.567 0.098 -5.554 1.00 0.00 O ATOM 0 H ASP A 40 -5.604 -0.420 -1.622 1.00 0.00 H new ATOM 0 HA ASP A 40 -3.950 1.360 -2.815 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -6.970 1.066 -3.025 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -6.035 2.059 -4.125 1.00 0.00 H new ATOM 554 N GLY A 41 -5.811 2.881 -0.646 1.00 0.00 N ATOM 555 CA GLY A 41 -6.044 4.157 0.005 1.00 0.00 C ATOM 556 C GLY A 41 -5.095 4.398 1.163 1.00 0.00 C ATOM 557 O GLY A 41 -4.526 5.482 1.293 1.00 0.00 O ATOM 0 H GLY A 41 -6.205 2.074 -0.162 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -5.934 4.959 -0.725 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -7.071 4.195 0.367 1.00 0.00 H new ATOM 561 N CYS A 42 -4.925 3.387 2.008 1.00 0.00 N ATOM 562 CA CYS A 42 -4.041 3.494 3.161 1.00 0.00 C ATOM 563 C CYS A 42 -2.605 3.763 2.724 1.00 0.00 C ATOM 564 O CYS A 42 -1.764 4.165 3.527 1.00 0.00 O ATOM 565 CB CYS A 42 -4.100 2.212 3.996 1.00 0.00 C ATOM 566 SG CYS A 42 -5.787 1.699 4.453 1.00 0.00 S ATOM 0 H CYS A 42 -5.389 2.483 1.915 1.00 0.00 H new ATOM 0 HA CYS A 42 -4.379 4.333 3.769 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -3.625 1.405 3.438 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -3.517 2.356 4.905 1.00 0.00 H new ATOM 0 HG CYS A 42 -6.055 0.551 3.905 1.00 0.00 H new ATOM 571 N VAL A 43 -2.331 3.539 1.442 1.00 0.00 N ATOM 572 CA VAL A 43 -0.998 3.758 0.896 1.00 0.00 C ATOM 573 C VAL A 43 -0.586 5.221 1.019 1.00 0.00 C ATOM 574 O VAL A 43 0.591 5.535 1.193 1.00 0.00 O ATOM 575 CB VAL A 43 -0.920 3.339 -0.584 1.00 0.00 C ATOM 576 CG1 VAL A 43 -1.819 4.222 -1.437 1.00 0.00 C ATOM 577 CG2 VAL A 43 0.517 3.391 -1.079 1.00 0.00 C ATOM 0 H VAL A 43 -3.015 3.206 0.763 1.00 0.00 H new ATOM 0 HA VAL A 43 -0.314 3.140 1.478 1.00 0.00 H new ATOM 0 HB VAL A 43 -1.272 2.311 -0.671 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -1.751 3.911 -2.480 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -2.850 4.128 -1.097 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -1.501 5.261 -1.346 1.00 0.00 H new ATOM 0 HG21 VAL A 43 0.552 3.092 -2.127 1.00 0.00 H new ATOM 0 HG22 VAL A 43 0.900 4.407 -0.979 1.00 0.00 H new ATOM 0 HG23 VAL A 43 1.131 2.712 -0.487 1.00 0.00 H new ATOM 587 N LYS A 44 -1.566 6.114 0.930 1.00 0.00 N ATOM 588 CA LYS A 44 -1.309 7.546 1.033 1.00 0.00 C ATOM 589 C LYS A 44 -1.434 8.018 2.478 1.00 0.00 C ATOM 590 O LYS A 44 -0.901 9.064 2.848 1.00 0.00 O ATOM 591 CB LYS A 44 -2.281 8.326 0.145 1.00 0.00 C ATOM 592 CG LYS A 44 -3.657 8.510 0.764 1.00 0.00 C ATOM 593 CD LYS A 44 -4.741 8.581 -0.298 1.00 0.00 C ATOM 594 CE LYS A 44 -6.110 8.822 0.320 1.00 0.00 C ATOM 595 NZ LYS A 44 -7.207 8.320 -0.554 1.00 0.00 N ATOM 0 H LYS A 44 -2.546 5.871 0.787 1.00 0.00 H new ATOM 0 HA LYS A 44 -0.290 7.732 0.695 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -1.855 9.306 -0.072 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -2.387 7.806 -0.807 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -3.865 7.683 1.443 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -3.670 9.423 1.360 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -4.512 9.382 -1.001 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -4.756 7.652 -0.867 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -6.163 8.328 1.290 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -6.246 9.889 0.498 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -8.124 8.502 -0.099 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -7.172 8.810 -1.471 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -7.092 7.297 -0.703 1.00 0.00 H new ATOM 609 N TYR A 45 -2.141 7.240 3.291 1.00 0.00 N ATOM 610 CA TYR A 45 -2.336 7.580 4.695 1.00 0.00 C ATOM 611 C TYR A 45 -0.997 7.752 5.406 1.00 0.00 C ATOM 612 O TYR A 45 -0.801 8.702 6.163 1.00 0.00 O ATOM 613 CB TYR A 45 -3.160 6.497 5.394 1.00 0.00 C ATOM 614 CG TYR A 45 -4.651 6.745 5.344 1.00 0.00 C ATOM 615 CD1 TYR A 45 -5.313 6.879 4.130 1.00 0.00 C ATOM 616 CD2 TYR A 45 -5.397 6.845 6.512 1.00 0.00 C ATOM 617 CE1 TYR A 45 -6.674 7.106 4.081 1.00 0.00 C ATOM 618 CE2 TYR A 45 -6.759 7.071 6.473 1.00 0.00 C ATOM 619 CZ TYR A 45 -7.393 7.200 5.254 1.00 0.00 C ATOM 620 OH TYR A 45 -8.750 7.427 5.210 1.00 0.00 O ATOM 0 H TYR A 45 -2.588 6.370 3.001 1.00 0.00 H new ATOM 0 HA TYR A 45 -2.876 8.526 4.741 1.00 0.00 H new ATOM 0 HB2 TYR A 45 -2.945 5.533 4.932 1.00 0.00 H new ATOM 0 HB3 TYR A 45 -2.846 6.429 6.436 1.00 0.00 H new ATOM 0 HD1 TYR A 45 -4.754 6.804 3.209 1.00 0.00 H new ATOM 0 HD2 TYR A 45 -4.903 6.744 7.467 1.00 0.00 H new ATOM 0 HE1 TYR A 45 -7.173 7.209 3.129 1.00 0.00 H new ATOM 0 HE2 TYR A 45 -7.324 7.146 7.390 1.00 0.00 H new ATOM 0 HH TYR A 45 -9.105 7.465 6.123 1.00 0.00 H new ATOM 630 N PHE A 46 -0.077 6.827 5.154 1.00 0.00 N ATOM 631 CA PHE A 46 1.244 6.874 5.769 1.00 0.00 C ATOM 632 C PHE A 46 2.336 6.952 4.706 1.00 0.00 C ATOM 633 O PHE A 46 2.522 6.021 3.924 1.00 0.00 O ATOM 634 CB PHE A 46 1.464 5.644 6.652 1.00 0.00 C ATOM 635 CG PHE A 46 0.219 5.178 7.350 1.00 0.00 C ATOM 636 CD1 PHE A 46 -0.704 4.383 6.691 1.00 0.00 C ATOM 637 CD2 PHE A 46 -0.028 5.533 8.666 1.00 0.00 C ATOM 638 CE1 PHE A 46 -1.851 3.952 7.331 1.00 0.00 C ATOM 639 CE2 PHE A 46 -1.173 5.105 9.313 1.00 0.00 C ATOM 640 CZ PHE A 46 -2.085 4.313 8.644 1.00 0.00 C ATOM 0 H PHE A 46 -0.222 6.035 4.528 1.00 0.00 H new ATOM 0 HA PHE A 46 1.297 7.770 6.387 1.00 0.00 H new ATOM 0 HB2 PHE A 46 1.853 4.831 6.039 1.00 0.00 H new ATOM 0 HB3 PHE A 46 2.225 5.873 7.398 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -0.526 4.096 5.665 1.00 0.00 H new ATOM 0 HD2 PHE A 46 0.683 6.152 9.194 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -2.564 3.334 6.805 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -1.353 5.390 10.339 1.00 0.00 H new ATOM 0 HZ PHE A 46 -2.980 3.976 9.146 1.00 0.00 H new ATOM 650 N GLN A 47 3.053 8.072 4.684 1.00 0.00 N ATOM 651 CA GLN A 47 4.125 8.273 3.716 1.00 0.00 C ATOM 652 C GLN A 47 5.220 7.226 3.892 1.00 0.00 C ATOM 653 O GLN A 47 6.016 6.989 2.984 1.00 0.00 O ATOM 654 CB GLN A 47 4.717 9.675 3.863 1.00 0.00 C ATOM 655 CG GLN A 47 5.893 9.940 2.938 1.00 0.00 C ATOM 656 CD GLN A 47 6.363 11.380 2.987 1.00 0.00 C ATOM 657 OE1 GLN A 47 7.444 11.677 3.495 1.00 0.00 O ATOM 658 NE2 GLN A 47 5.549 12.285 2.455 1.00 0.00 N ATOM 0 H GLN A 47 2.911 8.853 5.325 1.00 0.00 H new ATOM 0 HA GLN A 47 3.703 8.167 2.717 1.00 0.00 H new ATOM 0 HB2 GLN A 47 3.938 10.411 3.666 1.00 0.00 H new ATOM 0 HB3 GLN A 47 5.038 9.818 4.895 1.00 0.00 H new ATOM 0 HG2 GLN A 47 6.719 9.283 3.210 1.00 0.00 H new ATOM 0 HG3 GLN A 47 5.610 9.689 1.916 1.00 0.00 H new ATOM 0 HE21 GLN A 47 4.662 11.994 2.044 1.00 0.00 H new ATOM 0 HE22 GLN A 47 5.811 13.271 2.457 1.00 0.00 H new ATOM 667 N GLN A 48 5.254 6.602 5.065 1.00 0.00 N ATOM 668 CA GLN A 48 6.252 5.581 5.359 1.00 0.00 C ATOM 669 C GLN A 48 5.596 4.217 5.547 1.00 0.00 C ATOM 670 O GLN A 48 4.372 4.094 5.507 1.00 0.00 O ATOM 671 CB GLN A 48 7.043 5.957 6.613 1.00 0.00 C ATOM 672 CG GLN A 48 8.165 6.948 6.350 1.00 0.00 C ATOM 673 CD GLN A 48 8.837 7.421 7.624 1.00 0.00 C ATOM 674 OE1 GLN A 48 8.864 8.616 7.919 1.00 0.00 O ATOM 675 NE2 GLN A 48 9.384 6.482 8.389 1.00 0.00 N ATOM 0 H GLN A 48 4.602 6.786 5.827 1.00 0.00 H new ATOM 0 HA GLN A 48 6.935 5.522 4.512 1.00 0.00 H new ATOM 0 HB2 GLN A 48 6.360 6.381 7.350 1.00 0.00 H new ATOM 0 HB3 GLN A 48 7.464 5.052 7.052 1.00 0.00 H new ATOM 0 HG2 GLN A 48 8.909 6.485 5.702 1.00 0.00 H new ATOM 0 HG3 GLN A 48 7.766 7.809 5.813 1.00 0.00 H new ATOM 0 HE21 GLN A 48 9.338 5.503 8.106 1.00 0.00 H new ATOM 0 HE22 GLN A 48 9.849 6.740 9.259 1.00 0.00 H new ATOM 684 N CYS A 49 6.419 3.194 5.752 1.00 0.00 N ATOM 685 CA CYS A 49 5.920 1.838 5.946 1.00 0.00 C ATOM 686 C CYS A 49 5.533 1.603 7.404 1.00 0.00 C ATOM 687 O CYS A 49 6.329 1.797 8.322 1.00 0.00 O ATOM 688 CB CYS A 49 6.977 0.817 5.517 1.00 0.00 C ATOM 689 SG CYS A 49 6.349 -0.886 5.371 1.00 0.00 S ATOM 0 H CYS A 49 7.435 3.279 5.788 1.00 0.00 H new ATOM 0 HA CYS A 49 5.031 1.713 5.328 1.00 0.00 H new ATOM 0 HB2 CYS A 49 7.394 1.123 4.557 1.00 0.00 H new ATOM 0 HB3 CYS A 49 7.794 0.831 6.238 1.00 0.00 H new ATOM 0 HG CYS A 49 5.374 -1.063 6.213 1.00 0.00 H new ATOM 694 N PRO A 50 4.281 1.175 7.621 1.00 0.00 N ATOM 695 CA PRO A 50 3.759 0.904 8.964 1.00 0.00 C ATOM 696 C PRO A 50 4.396 -0.330 9.595 1.00 0.00 C ATOM 697 O PRO A 50 3.959 -0.797 10.647 1.00 0.00 O ATOM 698 CB PRO A 50 2.266 0.671 8.724 1.00 0.00 C ATOM 699 CG PRO A 50 2.176 0.211 7.310 1.00 0.00 C ATOM 700 CD PRO A 50 3.279 0.921 6.573 1.00 0.00 C ATOM 0 HA PRO A 50 3.971 1.719 9.656 1.00 0.00 H new ATOM 0 HB2 PRO A 50 1.867 -0.077 9.410 1.00 0.00 H new ATOM 0 HB3 PRO A 50 1.693 1.585 8.880 1.00 0.00 H new ATOM 0 HG2 PRO A 50 2.295 -0.870 7.243 1.00 0.00 H new ATOM 0 HG3 PRO A 50 1.203 0.452 6.882 1.00 0.00 H new ATOM 0 HD2 PRO A 50 3.685 0.307 5.769 1.00 0.00 H new ATOM 0 HD3 PRO A 50 2.928 1.848 6.120 1.00 0.00 H new ATOM 708 N MET A 51 5.431 -0.854 8.946 1.00 0.00 N ATOM 709 CA MET A 51 6.128 -2.033 9.446 1.00 0.00 C ATOM 710 C MET A 51 7.608 -1.738 9.663 1.00 0.00 C ATOM 711 O MET A 51 8.112 -1.829 10.783 1.00 0.00 O ATOM 712 CB MET A 51 5.967 -3.200 8.468 1.00 0.00 C ATOM 713 CG MET A 51 4.720 -4.033 8.716 1.00 0.00 C ATOM 714 SD MET A 51 4.944 -5.766 8.274 1.00 0.00 S ATOM 715 CE MET A 51 5.603 -5.610 6.616 1.00 0.00 C ATOM 0 H MET A 51 5.805 -0.481 8.073 1.00 0.00 H new ATOM 0 HA MET A 51 5.686 -2.307 10.404 1.00 0.00 H new ATOM 0 HB2 MET A 51 5.937 -2.809 7.451 1.00 0.00 H new ATOM 0 HB3 MET A 51 6.844 -3.844 8.536 1.00 0.00 H new ATOM 0 HG2 MET A 51 4.444 -3.963 9.768 1.00 0.00 H new ATOM 0 HG3 MET A 51 3.891 -3.620 8.141 1.00 0.00 H new ATOM 0 HE1 MET A 51 5.209 -6.411 5.991 1.00 0.00 H new ATOM 0 HE2 MET A 51 5.312 -4.646 6.198 1.00 0.00 H new ATOM 0 HE3 MET A 51 6.690 -5.677 6.649 1.00 0.00 H new ATOM 725 N CYS A 52 8.301 -1.384 8.586 1.00 0.00 N ATOM 726 CA CYS A 52 9.724 -1.076 8.658 1.00 0.00 C ATOM 727 C CYS A 52 9.949 0.427 8.806 1.00 0.00 C ATOM 728 O CYS A 52 11.034 0.868 9.183 1.00 0.00 O ATOM 729 CB CYS A 52 10.443 -1.590 7.410 1.00 0.00 C ATOM 730 SG CYS A 52 9.874 -0.827 5.857 1.00 0.00 S ATOM 0 H CYS A 52 7.899 -1.303 7.652 1.00 0.00 H new ATOM 0 HA CYS A 52 10.134 -1.575 9.536 1.00 0.00 H new ATOM 0 HB2 CYS A 52 11.512 -1.410 7.520 1.00 0.00 H new ATOM 0 HB3 CYS A 52 10.306 -2.669 7.344 1.00 0.00 H new ATOM 0 HG CYS A 52 8.595 -1.017 5.723 1.00 0.00 H new ATOM 735 N ARG A 53 8.915 1.206 8.505 1.00 0.00 N ATOM 736 CA ARG A 53 8.998 2.658 8.603 1.00 0.00 C ATOM 737 C ARG A 53 10.119 3.198 7.719 1.00 0.00 C ATOM 738 O ARG A 53 10.959 3.976 8.173 1.00 0.00 O ATOM 739 CB ARG A 53 9.231 3.080 10.055 1.00 0.00 C ATOM 740 CG ARG A 53 8.086 2.716 10.985 1.00 0.00 C ATOM 741 CD ARG A 53 6.870 3.597 10.744 1.00 0.00 C ATOM 742 NE ARG A 53 7.030 4.924 11.333 1.00 0.00 N ATOM 743 CZ ARG A 53 6.765 5.200 12.605 1.00 0.00 C ATOM 744 NH1 ARG A 53 6.331 4.246 13.418 1.00 0.00 N ATOM 745 NH2 ARG A 53 6.936 6.432 13.067 1.00 0.00 N ATOM 0 H ARG A 53 8.010 0.856 8.191 1.00 0.00 H new ATOM 0 HA ARG A 53 8.052 3.076 8.258 1.00 0.00 H new ATOM 0 HB2 ARG A 53 10.146 2.612 10.418 1.00 0.00 H new ATOM 0 HB3 ARG A 53 9.388 4.158 10.091 1.00 0.00 H new ATOM 0 HG2 ARG A 53 7.814 1.671 10.837 1.00 0.00 H new ATOM 0 HG3 ARG A 53 8.411 2.818 12.021 1.00 0.00 H new ATOM 0 HD2 ARG A 53 6.700 3.694 9.672 1.00 0.00 H new ATOM 0 HD3 ARG A 53 5.986 3.118 11.165 1.00 0.00 H new ATOM 0 HE ARG A 53 7.363 5.680 10.735 1.00 0.00 H new ATOM 0 HH11 ARG A 53 6.200 3.297 13.067 1.00 0.00 H new ATOM 0 HH12 ARG A 53 6.128 4.461 14.394 1.00 0.00 H new ATOM 0 HH21 ARG A 53 7.271 7.168 12.445 1.00 0.00 H new ATOM 0 HH22 ARG A 53 6.732 6.643 14.044 1.00 0.00 H new ATOM 759 N GLN A 54 10.125 2.780 6.458 1.00 0.00 N ATOM 760 CA GLN A 54 11.143 3.222 5.512 1.00 0.00 C ATOM 761 C GLN A 54 10.574 4.251 4.540 1.00 0.00 C ATOM 762 O GLN A 54 9.552 4.013 3.897 1.00 0.00 O ATOM 763 CB GLN A 54 11.702 2.027 4.738 1.00 0.00 C ATOM 764 CG GLN A 54 12.862 2.385 3.821 1.00 0.00 C ATOM 765 CD GLN A 54 14.202 2.331 4.528 1.00 0.00 C ATOM 766 OE1 GLN A 54 14.328 2.754 5.677 1.00 0.00 O ATOM 767 NE2 GLN A 54 15.212 1.809 3.842 1.00 0.00 N ATOM 0 H GLN A 54 9.437 2.136 6.067 1.00 0.00 H new ATOM 0 HA GLN A 54 11.949 3.690 6.077 1.00 0.00 H new ATOM 0 HB2 GLN A 54 12.031 1.267 5.447 1.00 0.00 H new ATOM 0 HB3 GLN A 54 10.903 1.584 4.144 1.00 0.00 H new ATOM 0 HG2 GLN A 54 12.875 1.700 2.973 1.00 0.00 H new ATOM 0 HG3 GLN A 54 12.707 3.386 3.419 1.00 0.00 H new ATOM 0 HE21 GLN A 54 15.062 1.470 2.892 1.00 0.00 H new ATOM 0 HE22 GLN A 54 16.138 1.747 4.265 1.00 0.00 H new ATOM 776 N PHE A 55 11.242 5.396 4.441 1.00 0.00 N ATOM 777 CA PHE A 55 10.802 6.462 3.548 1.00 0.00 C ATOM 778 C PHE A 55 10.386 5.900 2.193 1.00 0.00 C ATOM 779 O PHE A 55 11.220 5.426 1.421 1.00 0.00 O ATOM 780 CB PHE A 55 11.917 7.494 3.365 1.00 0.00 C ATOM 781 CG PHE A 55 11.726 8.375 2.164 1.00 0.00 C ATOM 782 CD1 PHE A 55 10.889 9.478 2.223 1.00 0.00 C ATOM 783 CD2 PHE A 55 12.384 8.101 0.975 1.00 0.00 C ATOM 784 CE1 PHE A 55 10.711 10.289 1.118 1.00 0.00 C ATOM 785 CE2 PHE A 55 12.210 8.908 -0.132 1.00 0.00 C ATOM 786 CZ PHE A 55 11.374 10.005 -0.060 1.00 0.00 C ATOM 0 H PHE A 55 12.089 5.609 4.968 1.00 0.00 H new ATOM 0 HA PHE A 55 9.937 6.947 4.000 1.00 0.00 H new ATOM 0 HB2 PHE A 55 11.975 8.117 4.257 1.00 0.00 H new ATOM 0 HB3 PHE A 55 12.871 6.975 3.277 1.00 0.00 H new ATOM 0 HD1 PHE A 55 10.370 9.706 3.142 1.00 0.00 H new ATOM 0 HD2 PHE A 55 13.041 7.246 0.914 1.00 0.00 H new ATOM 0 HE1 PHE A 55 10.054 11.144 1.176 1.00 0.00 H new ATOM 0 HE2 PHE A 55 12.727 8.682 -1.053 1.00 0.00 H new ATOM 0 HZ PHE A 55 11.239 10.640 -0.923 1.00 0.00 H new ATOM 796 N VAL A 56 9.088 5.956 1.909 1.00 0.00 N ATOM 797 CA VAL A 56 8.559 5.453 0.647 1.00 0.00 C ATOM 798 C VAL A 56 8.934 6.372 -0.511 1.00 0.00 C ATOM 799 O VAL A 56 8.387 7.466 -0.648 1.00 0.00 O ATOM 800 CB VAL A 56 7.027 5.308 0.698 1.00 0.00 C ATOM 801 CG1 VAL A 56 6.483 4.897 -0.662 1.00 0.00 C ATOM 802 CG2 VAL A 56 6.622 4.306 1.769 1.00 0.00 C ATOM 0 H VAL A 56 8.384 6.345 2.536 1.00 0.00 H new ATOM 0 HA VAL A 56 9.004 4.471 0.486 1.00 0.00 H new ATOM 0 HB VAL A 56 6.597 6.275 0.957 1.00 0.00 H new ATOM 0 HG11 VAL A 56 5.399 4.800 -0.606 1.00 0.00 H new ATOM 0 HG12 VAL A 56 6.741 5.655 -1.401 1.00 0.00 H new ATOM 0 HG13 VAL A 56 6.918 3.942 -0.954 1.00 0.00 H new ATOM 0 HG21 VAL A 56 5.536 4.216 1.791 1.00 0.00 H new ATOM 0 HG22 VAL A 56 7.062 3.335 1.543 1.00 0.00 H new ATOM 0 HG23 VAL A 56 6.977 4.649 2.741 1.00 0.00 H new ATOM 812 N GLN A 57 9.869 5.920 -1.340 1.00 0.00 N ATOM 813 CA GLN A 57 10.316 6.702 -2.486 1.00 0.00 C ATOM 814 C GLN A 57 9.515 6.347 -3.734 1.00 0.00 C ATOM 815 O GLN A 57 9.265 7.199 -4.586 1.00 0.00 O ATOM 816 CB GLN A 57 11.807 6.470 -2.739 1.00 0.00 C ATOM 817 CG GLN A 57 12.103 5.180 -3.487 1.00 0.00 C ATOM 818 CD GLN A 57 13.587 4.893 -3.590 1.00 0.00 C ATOM 819 OE1 GLN A 57 14.385 5.785 -3.884 1.00 0.00 O ATOM 820 NE2 GLN A 57 13.967 3.643 -3.349 1.00 0.00 N ATOM 0 H GLN A 57 10.332 5.016 -1.239 1.00 0.00 H new ATOM 0 HA GLN A 57 10.153 7.756 -2.260 1.00 0.00 H new ATOM 0 HB2 GLN A 57 12.206 7.310 -3.308 1.00 0.00 H new ATOM 0 HB3 GLN A 57 12.331 6.455 -1.783 1.00 0.00 H new ATOM 0 HG2 GLN A 57 11.611 4.350 -2.981 1.00 0.00 H new ATOM 0 HG3 GLN A 57 11.678 5.240 -4.489 1.00 0.00 H new ATOM 0 HE21 GLN A 57 13.272 2.936 -3.109 1.00 0.00 H new ATOM 0 HE22 GLN A 57 14.954 3.390 -3.404 1.00 0.00 H new ATOM 829 N GLU A 58 9.117 5.083 -3.835 1.00 0.00 N ATOM 830 CA GLU A 58 8.345 4.614 -4.981 1.00 0.00 C ATOM 831 C GLU A 58 7.322 3.565 -4.556 1.00 0.00 C ATOM 832 O GLU A 58 7.555 2.798 -3.622 1.00 0.00 O ATOM 833 CB GLU A 58 9.275 4.032 -6.047 1.00 0.00 C ATOM 834 CG GLU A 58 10.342 3.107 -5.485 1.00 0.00 C ATOM 835 CD GLU A 58 11.616 3.120 -6.307 1.00 0.00 C ATOM 836 OE1 GLU A 58 12.239 4.196 -6.418 1.00 0.00 O ATOM 837 OE2 GLU A 58 11.990 2.054 -6.839 1.00 0.00 O ATOM 0 H GLU A 58 9.316 4.365 -3.138 1.00 0.00 H new ATOM 0 HA GLU A 58 7.812 5.467 -5.400 1.00 0.00 H new ATOM 0 HB2 GLU A 58 8.679 3.484 -6.777 1.00 0.00 H new ATOM 0 HB3 GLU A 58 9.759 4.850 -6.580 1.00 0.00 H new ATOM 0 HG2 GLU A 58 10.571 3.403 -4.461 1.00 0.00 H new ATOM 0 HG3 GLU A 58 9.951 2.090 -5.443 1.00 0.00 H new ATOM 844 N SER A 59 6.186 3.541 -5.247 1.00 0.00 N ATOM 845 CA SER A 59 5.125 2.591 -4.939 1.00 0.00 C ATOM 846 C SER A 59 4.364 2.198 -6.202 1.00 0.00 C ATOM 847 O SER A 59 3.991 3.053 -7.006 1.00 0.00 O ATOM 848 CB SER A 59 4.160 3.186 -3.913 1.00 0.00 C ATOM 849 OG SER A 59 4.857 3.673 -2.779 1.00 0.00 O ATOM 0 H SER A 59 5.978 4.169 -6.023 1.00 0.00 H new ATOM 0 HA SER A 59 5.584 1.696 -4.519 1.00 0.00 H new ATOM 0 HB2 SER A 59 3.592 3.996 -4.370 1.00 0.00 H new ATOM 0 HB3 SER A 59 3.441 2.428 -3.604 1.00 0.00 H new ATOM 0 HG SER A 59 4.353 3.457 -1.967 1.00 0.00 H new ATOM 855 N PHE A 60 4.136 0.900 -6.369 1.00 0.00 N ATOM 856 CA PHE A 60 3.420 0.393 -7.534 1.00 0.00 C ATOM 857 C PHE A 60 2.433 -0.699 -7.132 1.00 0.00 C ATOM 858 O PHE A 60 2.650 -1.420 -6.158 1.00 0.00 O ATOM 859 CB PHE A 60 4.406 -0.151 -8.568 1.00 0.00 C ATOM 860 CG PHE A 60 4.898 -1.537 -8.258 1.00 0.00 C ATOM 861 CD1 PHE A 60 4.146 -2.647 -8.607 1.00 0.00 C ATOM 862 CD2 PHE A 60 6.111 -1.728 -7.618 1.00 0.00 C ATOM 863 CE1 PHE A 60 4.596 -3.922 -8.321 1.00 0.00 C ATOM 864 CE2 PHE A 60 6.566 -3.002 -7.330 1.00 0.00 C ATOM 865 CZ PHE A 60 5.808 -4.100 -7.684 1.00 0.00 C ATOM 0 H PHE A 60 4.437 0.180 -5.712 1.00 0.00 H new ATOM 0 HA PHE A 60 2.862 1.219 -7.974 1.00 0.00 H new ATOM 0 HB2 PHE A 60 3.928 -0.155 -9.547 1.00 0.00 H new ATOM 0 HB3 PHE A 60 5.260 0.523 -8.633 1.00 0.00 H new ATOM 0 HD1 PHE A 60 3.198 -2.515 -9.108 1.00 0.00 H new ATOM 0 HD2 PHE A 60 6.709 -0.872 -7.341 1.00 0.00 H new ATOM 0 HE1 PHE A 60 3.999 -4.779 -8.596 1.00 0.00 H new ATOM 0 HE2 PHE A 60 7.513 -3.138 -6.829 1.00 0.00 H new ATOM 0 HZ PHE A 60 6.162 -5.096 -7.463 1.00 0.00 H new ATOM 875 N ALA A 61 1.347 -0.816 -7.890 1.00 0.00 N ATOM 876 CA ALA A 61 0.327 -1.820 -7.616 1.00 0.00 C ATOM 877 C ALA A 61 0.716 -3.173 -8.202 1.00 0.00 C ATOM 878 O ALA A 61 1.128 -3.263 -9.359 1.00 0.00 O ATOM 879 CB ALA A 61 -1.017 -1.370 -8.167 1.00 0.00 C ATOM 0 H ALA A 61 1.151 -0.227 -8.699 1.00 0.00 H new ATOM 0 HA ALA A 61 0.245 -1.933 -6.535 1.00 0.00 H new ATOM 0 HB1 ALA A 61 -1.770 -2.129 -7.955 1.00 0.00 H new ATOM 0 HB2 ALA A 61 -1.307 -0.431 -7.696 1.00 0.00 H new ATOM 0 HB3 ALA A 61 -0.939 -1.227 -9.245 1.00 0.00 H new ATOM 885 N LEU A 62 0.585 -4.221 -7.397 1.00 0.00 N ATOM 886 CA LEU A 62 0.924 -5.571 -7.837 1.00 0.00 C ATOM 887 C LEU A 62 0.204 -5.917 -9.136 1.00 0.00 C ATOM 888 O LEU A 62 0.838 -6.157 -10.163 1.00 0.00 O ATOM 889 CB LEU A 62 0.562 -6.587 -6.752 1.00 0.00 C ATOM 890 CG LEU A 62 1.079 -6.281 -5.346 1.00 0.00 C ATOM 891 CD1 LEU A 62 0.205 -6.953 -4.298 1.00 0.00 C ATOM 892 CD2 LEU A 62 2.526 -6.726 -5.201 1.00 0.00 C ATOM 0 H LEU A 62 0.247 -4.163 -6.436 1.00 0.00 H new ATOM 0 HA LEU A 62 1.998 -5.610 -8.018 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -0.524 -6.670 -6.708 1.00 0.00 H new ATOM 0 HB3 LEU A 62 0.944 -7.562 -7.054 1.00 0.00 H new ATOM 0 HG LEU A 62 1.034 -5.203 -5.190 1.00 0.00 H new ATOM 0 HD11 LEU A 62 0.588 -6.724 -3.304 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -0.817 -6.585 -4.387 1.00 0.00 H new ATOM 0 HD13 LEU A 62 0.217 -8.032 -4.452 1.00 0.00 H new ATOM 0 HD21 LEU A 62 2.877 -6.500 -4.194 1.00 0.00 H new ATOM 0 HD22 LEU A 62 2.596 -7.799 -5.378 1.00 0.00 H new ATOM 0 HD23 LEU A 62 3.144 -6.198 -5.927 1.00 0.00 H new