USER MOD reduce.3.24.130724 H: found=0, std=0, add=277, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 269 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 52 SER OG : rot -153:sc= 0.715 USER MOD Set 1.2: A 54 GLN : amide:sc= 0.629 K(o=1.3,f=0.027) USER MOD Set 2.1: A 14 CYS SG : rot 145:sc= 0.945 USER MOD Set 2.2: A 17 CYS SG : rot -138:sc= 0.00661 USER MOD Set 2.3: A 38 CYS SG : rot -52:sc= 1.21 USER MOD Set 2.4: A 41 CYS SG : rot 142:sc= 0.298 USER MOD Set 2.5: A 46 HIS : no HE2:sc= -3.03! K(o=-0.58!,f=0.66) USER MOD Set 3.1: A 29 CYS SG : rot -155:sc= -2.27! USER MOD Set 3.2: A 32 CYS SG : rot 54:sc= 0.886 USER MOD Set 3.3: A 35 TYR OH : rot 0:sc= -0.973 USER MOD Set 3.4: A 51 HIS : no HE2:sc= -9.49! K(o=-13!,f=-9.8) USER MOD Set 3.5: A 55 HIS : no HE2:sc= -0.818 K(o=-13,f=-9.8) USER MOD Single : A 15 SER OG : rot -120:sc= 1.15 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -0.923 K(o=-0.92,f=-2.1!) USER MOD Single : A 31 GLN : amide:sc= -0.0307 X(o=-0.031,f=-0.031) USER MOD Single : A 33 HIS : no HD1:sc=-0.00973 X(o=-0.0097,f=-0.0097) USER MOD Single : A 34 ASN : amide:sc= -0.751 X(o=-0.75,f=-0.71) USER MOD Single : A 36 GLN : amide:sc= -1.61 K(o=-1.6,f=-2.4!) USER MOD Single : A 39 GLN : amide:sc= 0 X(o=0,f=-0.22) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 53 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 56 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 57 MET CE :methyl -128:sc= -2.52 (180deg=-5.34!) USER MOD Single : A 58 LYS NZ :NH3+ 152:sc= -0.134 (180deg=-0.625) USER MOD ----------------------------------------------------------------- ATOM 164 N CYS A 14 -9.790 -1.483 1.699 1.00 0.00 N ATOM 165 CA CYS A 14 -9.412 -2.819 2.145 1.00 0.00 C ATOM 166 C CYS A 14 -10.445 -3.852 1.704 1.00 0.00 C ATOM 167 O CYS A 14 -11.390 -3.531 0.983 1.00 0.00 O ATOM 168 CB CYS A 14 -9.263 -2.849 3.667 1.00 0.00 C ATOM 169 SG CYS A 14 -8.027 -4.044 4.270 1.00 0.00 S ATOM 0 HA CYS A 14 -8.455 -3.070 1.688 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -8.989 -1.853 4.014 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -10.229 -3.087 4.111 1.00 0.00 H new ATOM 0 HG CYS A 14 -7.430 -3.559 5.318 1.00 0.00 H new ATOM 174 N SER A 15 -10.257 -5.093 2.142 1.00 0.00 N ATOM 175 CA SER A 15 -11.170 -6.174 1.790 1.00 0.00 C ATOM 176 C SER A 15 -12.223 -6.371 2.876 1.00 0.00 C ATOM 177 O SER A 15 -13.394 -6.619 2.584 1.00 0.00 O ATOM 178 CB SER A 15 -10.395 -7.475 1.574 1.00 0.00 C ATOM 179 OG SER A 15 -10.051 -8.075 2.811 1.00 0.00 O ATOM 0 H SER A 15 -9.481 -5.375 2.741 1.00 0.00 H new ATOM 0 HA SER A 15 -11.675 -5.902 0.863 1.00 0.00 H new ATOM 0 HB2 SER A 15 -10.997 -8.167 0.985 1.00 0.00 H new ATOM 0 HB3 SER A 15 -9.490 -7.272 1.001 1.00 0.00 H new ATOM 0 HG SER A 15 -9.076 -8.145 2.881 1.00 0.00 H new ATOM 185 N TYR A 16 -11.799 -6.259 4.130 1.00 0.00 N ATOM 186 CA TYR A 16 -12.704 -6.427 5.261 1.00 0.00 C ATOM 187 C TYR A 16 -13.053 -5.078 5.884 1.00 0.00 C ATOM 188 O TYR A 16 -14.164 -4.574 5.718 1.00 0.00 O ATOM 189 CB TYR A 16 -12.073 -7.339 6.314 1.00 0.00 C ATOM 190 CG TYR A 16 -13.010 -7.696 7.446 1.00 0.00 C ATOM 191 CD1 TYR A 16 -13.488 -6.720 8.312 1.00 0.00 C ATOM 192 CD2 TYR A 16 -13.419 -9.008 7.648 1.00 0.00 C ATOM 193 CE1 TYR A 16 -14.343 -7.041 9.348 1.00 0.00 C ATOM 194 CE2 TYR A 16 -14.276 -9.338 8.681 1.00 0.00 C ATOM 195 CZ TYR A 16 -14.735 -8.352 9.528 1.00 0.00 C ATOM 196 OH TYR A 16 -15.588 -8.675 10.558 1.00 0.00 O ATOM 0 H TYR A 16 -10.834 -6.053 4.389 1.00 0.00 H new ATOM 0 HA TYR A 16 -13.622 -6.886 4.895 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -11.733 -8.256 5.832 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -11.190 -6.849 6.725 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -13.186 -5.693 8.172 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -13.061 -9.783 6.987 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -14.703 -6.270 10.014 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -14.584 -10.363 8.824 1.00 0.00 H new ATOM 0 HH TYR A 16 -15.766 -9.639 10.545 1.00 0.00 H new ATOM 206 N CYS A 17 -12.096 -4.499 6.601 1.00 0.00 N ATOM 207 CA CYS A 17 -12.300 -3.210 7.250 1.00 0.00 C ATOM 208 C CYS A 17 -12.715 -2.149 6.234 1.00 0.00 C ATOM 209 O CYS A 17 -13.269 -1.111 6.595 1.00 0.00 O ATOM 210 CB CYS A 17 -11.023 -2.770 7.969 1.00 0.00 C ATOM 211 SG CYS A 17 -9.785 -1.996 6.881 1.00 0.00 S ATOM 0 H CYS A 17 -11.171 -4.903 6.747 1.00 0.00 H new ATOM 0 HA CYS A 17 -13.101 -3.322 7.981 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -11.288 -2.066 8.758 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -10.574 -3.638 8.453 1.00 0.00 H new ATOM 0 HG CYS A 17 -8.600 -2.430 7.194 1.00 0.00 H new ATOM 331 N ARG A 26 -0.503 -2.867 2.059 1.00 0.00 N ATOM 332 CA ARG A 26 -1.139 -3.878 1.223 1.00 0.00 C ATOM 333 C ARG A 26 -0.552 -5.259 1.500 1.00 0.00 C ATOM 334 O ARG A 26 0.586 -5.548 1.128 1.00 0.00 O ATOM 335 CB ARG A 26 -0.969 -3.528 -0.257 1.00 0.00 C ATOM 336 CG ARG A 26 -1.432 -2.123 -0.607 1.00 0.00 C ATOM 337 CD ARG A 26 -2.894 -2.106 -1.025 1.00 0.00 C ATOM 338 NE ARG A 26 -3.327 -0.777 -1.449 1.00 0.00 N ATOM 339 CZ ARG A 26 -4.600 -0.406 -1.517 1.00 0.00 C ATOM 340 NH1 ARG A 26 -5.561 -1.259 -1.190 1.00 0.00 N ATOM 341 NH2 ARG A 26 -4.915 0.821 -1.911 1.00 0.00 N ATOM 0 HA ARG A 26 -2.202 -3.898 1.465 1.00 0.00 H new ATOM 0 HB2 ARG A 26 0.081 -3.634 -0.528 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -1.527 -4.246 -0.858 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -1.291 -1.468 0.252 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -0.817 -1.727 -1.415 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -3.046 -2.814 -1.840 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -3.513 -2.440 -0.192 1.00 0.00 H new ATOM 0 HE ARG A 26 -2.612 -0.097 -1.707 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -5.323 -2.203 -0.885 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -6.538 -0.971 -1.243 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -4.179 1.481 -2.162 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -5.893 1.105 -1.963 1.00 0.00 H new ATOM 355 N TYR A 27 -1.336 -6.108 2.154 1.00 0.00 N ATOM 356 CA TYR A 27 -0.894 -7.458 2.484 1.00 0.00 C ATOM 357 C TYR A 27 -1.805 -8.501 1.845 1.00 0.00 C ATOM 358 O TYR A 27 -2.962 -8.655 2.237 1.00 0.00 O ATOM 359 CB TYR A 27 -0.864 -7.651 4.001 1.00 0.00 C ATOM 360 CG TYR A 27 0.209 -6.842 4.693 1.00 0.00 C ATOM 361 CD1 TYR A 27 -0.047 -5.553 5.144 1.00 0.00 C ATOM 362 CD2 TYR A 27 1.480 -7.367 4.897 1.00 0.00 C ATOM 363 CE1 TYR A 27 0.931 -4.810 5.777 1.00 0.00 C ATOM 364 CE2 TYR A 27 2.463 -6.632 5.530 1.00 0.00 C ATOM 365 CZ TYR A 27 2.185 -5.354 5.968 1.00 0.00 C ATOM 366 OH TYR A 27 3.161 -4.618 6.598 1.00 0.00 O ATOM 0 H TYR A 27 -2.281 -5.886 2.466 1.00 0.00 H new ATOM 0 HA TYR A 27 0.113 -7.590 2.088 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -1.836 -7.378 4.413 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -0.710 -8.707 4.221 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -1.027 -5.124 4.997 1.00 0.00 H new ATOM 0 HD2 TYR A 27 1.702 -8.367 4.555 1.00 0.00 H new ATOM 0 HE1 TYR A 27 0.715 -3.809 6.120 1.00 0.00 H new ATOM 0 HE2 TYR A 27 3.445 -7.056 5.681 1.00 0.00 H new ATOM 0 HH TYR A 27 3.984 -5.146 6.654 1.00 0.00 H new ATOM 376 N ARG A 28 -1.275 -9.217 0.859 1.00 0.00 N ATOM 377 CA ARG A 28 -2.039 -10.245 0.164 1.00 0.00 C ATOM 378 C ARG A 28 -1.697 -11.632 0.700 1.00 0.00 C ATOM 379 O ARG A 28 -0.529 -12.018 0.754 1.00 0.00 O ATOM 380 CB ARG A 28 -1.765 -10.186 -1.340 1.00 0.00 C ATOM 381 CG ARG A 28 -2.821 -10.886 -2.180 1.00 0.00 C ATOM 382 CD ARG A 28 -2.584 -12.387 -2.235 1.00 0.00 C ATOM 383 NE ARG A 28 -3.206 -12.997 -3.407 1.00 0.00 N ATOM 384 CZ ARG A 28 -2.624 -13.059 -4.600 1.00 0.00 C ATOM 385 NH1 ARG A 28 -1.412 -12.551 -4.777 1.00 0.00 N ATOM 386 NH2 ARG A 28 -3.254 -13.630 -5.618 1.00 0.00 N ATOM 0 H ARG A 28 -0.318 -9.104 0.523 1.00 0.00 H new ATOM 0 HA ARG A 28 -3.098 -10.057 0.341 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -1.701 -9.142 -1.648 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -0.794 -10.638 -1.542 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -3.809 -10.688 -1.764 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -2.813 -10.478 -3.191 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -1.512 -12.584 -2.250 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -2.981 -12.850 -1.332 1.00 0.00 H new ATOM 0 HE ARG A 28 -4.138 -13.397 -3.304 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -0.924 -12.111 -3.996 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -0.967 -12.600 -5.694 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -4.186 -14.022 -5.486 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -2.806 -13.677 -6.533 1.00 0.00 H new ATOM 400 N CYS A 29 -2.723 -12.378 1.096 1.00 0.00 N ATOM 401 CA CYS A 29 -2.532 -13.721 1.629 1.00 0.00 C ATOM 402 C CYS A 29 -1.644 -14.551 0.707 1.00 0.00 C ATOM 403 O CYS A 29 -1.451 -14.207 -0.459 1.00 0.00 O ATOM 404 CB CYS A 29 -3.883 -14.415 1.815 1.00 0.00 C ATOM 405 SG CYS A 29 -3.763 -16.208 2.115 1.00 0.00 S ATOM 0 H CYS A 29 -3.696 -12.074 1.058 1.00 0.00 H new ATOM 0 HA CYS A 29 -2.039 -13.634 2.597 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -4.405 -13.952 2.652 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -4.492 -14.246 0.927 1.00 0.00 H new ATOM 0 HG CYS A 29 -4.868 -16.785 1.746 1.00 0.00 H new ATOM 410 N GLN A 30 -1.108 -15.645 1.238 1.00 0.00 N ATOM 411 CA GLN A 30 -0.240 -16.524 0.462 1.00 0.00 C ATOM 412 C GLN A 30 -1.043 -17.308 -0.571 1.00 0.00 C ATOM 413 O GLN A 30 -0.984 -17.018 -1.765 1.00 0.00 O ATOM 414 CB GLN A 30 0.502 -17.489 1.388 1.00 0.00 C ATOM 415 CG GLN A 30 1.643 -16.840 2.155 1.00 0.00 C ATOM 416 CD GLN A 30 2.706 -17.836 2.575 1.00 0.00 C ATOM 417 OE1 GLN A 30 2.571 -18.511 3.596 1.00 0.00 O ATOM 418 NE2 GLN A 30 3.770 -17.933 1.788 1.00 0.00 N ATOM 0 H GLN A 30 -1.259 -15.944 2.201 1.00 0.00 H new ATOM 0 HA GLN A 30 0.487 -15.905 -0.064 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -0.207 -17.915 2.099 1.00 0.00 H new ATOM 0 HB3 GLN A 30 0.896 -18.316 0.797 1.00 0.00 H new ATOM 0 HG2 GLN A 30 2.099 -16.068 1.536 1.00 0.00 H new ATOM 0 HG3 GLN A 30 1.245 -16.345 3.040 1.00 0.00 H new ATOM 0 HE21 GLN A 30 3.840 -17.354 0.951 1.00 0.00 H new ATOM 0 HE22 GLN A 30 4.518 -18.587 2.020 1.00 0.00 H new ATOM 427 N GLN A 31 -1.791 -18.302 -0.102 1.00 0.00 N ATOM 428 CA GLN A 31 -2.604 -19.128 -0.986 1.00 0.00 C ATOM 429 C GLN A 31 -4.087 -18.825 -0.802 1.00 0.00 C ATOM 430 O GLN A 31 -4.697 -19.234 0.186 1.00 0.00 O ATOM 431 CB GLN A 31 -2.337 -20.611 -0.722 1.00 0.00 C ATOM 432 CG GLN A 31 -2.547 -21.494 -1.941 1.00 0.00 C ATOM 433 CD GLN A 31 -1.427 -21.363 -2.955 1.00 0.00 C ATOM 434 OE1 GLN A 31 -1.562 -20.662 -3.959 1.00 0.00 O ATOM 435 NE2 GLN A 31 -0.314 -22.039 -2.699 1.00 0.00 N ATOM 0 H GLN A 31 -1.851 -18.554 0.885 1.00 0.00 H new ATOM 0 HA GLN A 31 -2.329 -18.895 -2.015 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -1.312 -20.730 -0.370 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -2.991 -20.952 0.080 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -2.625 -22.534 -1.623 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -3.494 -21.234 -2.415 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -0.245 -22.608 -1.855 1.00 0.00 H new ATOM 0 HE22 GLN A 31 0.473 -21.990 -3.346 1.00 0.00 H new ATOM 444 N CYS A 32 -4.663 -18.106 -1.761 1.00 0.00 N ATOM 445 CA CYS A 32 -6.074 -17.747 -1.705 1.00 0.00 C ATOM 446 C CYS A 32 -6.507 -17.040 -2.986 1.00 0.00 C ATOM 447 O CYS A 32 -5.686 -16.449 -3.689 1.00 0.00 O ATOM 448 CB CYS A 32 -6.347 -16.849 -0.497 1.00 0.00 C ATOM 449 SG CYS A 32 -6.858 -17.752 1.001 1.00 0.00 S ATOM 0 H CYS A 32 -4.173 -17.761 -2.586 1.00 0.00 H new ATOM 0 HA CYS A 32 -6.652 -18.665 -1.604 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -5.447 -16.276 -0.273 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -7.125 -16.132 -0.759 1.00 0.00 H new ATOM 0 HG CYS A 32 -5.982 -18.674 1.272 1.00 0.00 H new ATOM 454 N HIS A 33 -7.801 -17.104 -3.283 1.00 0.00 N ATOM 455 CA HIS A 33 -8.343 -16.469 -4.479 1.00 0.00 C ATOM 456 C HIS A 33 -8.244 -14.949 -4.380 1.00 0.00 C ATOM 457 O HIS A 33 -7.444 -14.324 -5.074 1.00 0.00 O ATOM 458 CB HIS A 33 -9.800 -16.883 -4.686 1.00 0.00 C ATOM 459 CG HIS A 33 -10.001 -18.367 -4.725 1.00 0.00 C ATOM 460 ND1 HIS A 33 -9.471 -19.172 -5.712 1.00 0.00 N ATOM 461 CD2 HIS A 33 -10.676 -19.191 -3.891 1.00 0.00 C ATOM 462 CE1 HIS A 33 -9.814 -20.427 -5.483 1.00 0.00 C ATOM 463 NE2 HIS A 33 -10.545 -20.466 -4.384 1.00 0.00 N ATOM 0 H HIS A 33 -8.493 -17.589 -2.712 1.00 0.00 H new ATOM 0 HA HIS A 33 -7.753 -16.799 -5.334 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -10.406 -16.463 -3.883 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -10.163 -16.451 -5.618 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -11.217 -18.900 -3.003 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -9.543 -21.277 -6.091 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -10.947 -21.306 -3.969 1.00 0.00 H new ATOM 471 N ASN A 34 -9.062 -14.363 -3.512 1.00 0.00 N ATOM 472 CA ASN A 34 -9.067 -12.917 -3.323 1.00 0.00 C ATOM 473 C ASN A 34 -9.069 -12.562 -1.839 1.00 0.00 C ATOM 474 O ASN A 34 -10.125 -12.348 -1.243 1.00 0.00 O ATOM 475 CB ASN A 34 -10.286 -12.296 -4.009 1.00 0.00 C ATOM 476 CG ASN A 34 -11.578 -12.994 -3.634 1.00 0.00 C ATOM 477 OD1 ASN A 34 -12.348 -12.499 -2.811 1.00 0.00 O ATOM 478 ND2 ASN A 34 -11.822 -14.152 -4.238 1.00 0.00 N ATOM 0 H ASN A 34 -9.730 -14.867 -2.929 1.00 0.00 H new ATOM 0 HA ASN A 34 -8.160 -12.514 -3.774 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -10.354 -11.242 -3.739 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -10.153 -12.340 -5.090 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -12.676 -14.668 -4.026 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -11.155 -14.525 -4.914 1.00 0.00 H new ATOM 485 N TYR A 35 -7.881 -12.501 -1.250 1.00 0.00 N ATOM 486 CA TYR A 35 -7.745 -12.174 0.165 1.00 0.00 C ATOM 487 C TYR A 35 -6.654 -11.129 0.380 1.00 0.00 C ATOM 488 O TYR A 35 -5.465 -11.444 0.358 1.00 0.00 O ATOM 489 CB TYR A 35 -7.427 -13.433 0.973 1.00 0.00 C ATOM 490 CG TYR A 35 -7.960 -13.396 2.387 1.00 0.00 C ATOM 491 CD1 TYR A 35 -9.295 -13.672 2.655 1.00 0.00 C ATOM 492 CD2 TYR A 35 -7.128 -13.085 3.456 1.00 0.00 C ATOM 493 CE1 TYR A 35 -9.787 -13.638 3.945 1.00 0.00 C ATOM 494 CE2 TYR A 35 -7.611 -13.051 4.750 1.00 0.00 C ATOM 495 CZ TYR A 35 -8.941 -13.327 4.989 1.00 0.00 C ATOM 496 OH TYR A 35 -9.426 -13.294 6.276 1.00 0.00 O ATOM 0 H TYR A 35 -6.998 -12.674 -1.730 1.00 0.00 H new ATOM 0 HA TYR A 35 -8.693 -11.760 0.509 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -7.844 -14.299 0.459 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -6.346 -13.571 1.005 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -9.960 -13.918 1.840 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -6.086 -12.866 3.272 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -10.828 -13.854 4.135 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -6.951 -12.810 5.570 1.00 0.00 H new ATOM 0 HH TYR A 35 -10.381 -13.514 6.271 1.00 0.00 H new ATOM 506 N GLN A 36 -7.070 -9.884 0.588 1.00 0.00 N ATOM 507 CA GLN A 36 -6.129 -8.791 0.808 1.00 0.00 C ATOM 508 C GLN A 36 -6.460 -8.037 2.091 1.00 0.00 C ATOM 509 O GLN A 36 -7.554 -7.489 2.237 1.00 0.00 O ATOM 510 CB GLN A 36 -6.146 -7.829 -0.382 1.00 0.00 C ATOM 511 CG GLN A 36 -5.307 -8.302 -1.558 1.00 0.00 C ATOM 512 CD GLN A 36 -6.111 -9.107 -2.561 1.00 0.00 C ATOM 513 OE1 GLN A 36 -7.337 -9.175 -2.479 1.00 0.00 O ATOM 514 NE2 GLN A 36 -5.422 -9.721 -3.516 1.00 0.00 N ATOM 0 H GLN A 36 -8.051 -9.607 0.609 1.00 0.00 H new ATOM 0 HA GLN A 36 -5.131 -9.218 0.907 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -7.175 -7.691 -0.713 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -5.783 -6.854 -0.056 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -4.869 -7.438 -2.058 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -4.480 -8.909 -1.189 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -4.406 -9.637 -3.546 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -5.909 -10.276 -4.220 1.00 0.00 H new ATOM 523 N LEU A 37 -5.510 -8.013 3.019 1.00 0.00 N ATOM 524 CA LEU A 37 -5.701 -7.326 4.292 1.00 0.00 C ATOM 525 C LEU A 37 -4.687 -6.199 4.459 1.00 0.00 C ATOM 526 O LEU A 37 -3.619 -6.214 3.847 1.00 0.00 O ATOM 527 CB LEU A 37 -5.576 -8.316 5.452 1.00 0.00 C ATOM 528 CG LEU A 37 -6.651 -9.402 5.526 1.00 0.00 C ATOM 529 CD1 LEU A 37 -6.384 -10.338 6.695 1.00 0.00 C ATOM 530 CD2 LEU A 37 -8.033 -8.777 5.646 1.00 0.00 C ATOM 0 H LEU A 37 -4.600 -8.461 2.914 1.00 0.00 H new ATOM 0 HA LEU A 37 -6.702 -6.894 4.298 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -4.602 -8.801 5.386 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -5.590 -7.754 6.386 1.00 0.00 H new ATOM 0 HG LEU A 37 -6.616 -9.984 4.605 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -7.159 -11.104 6.732 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -5.411 -10.812 6.567 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -6.391 -9.770 7.625 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -8.785 -9.564 5.697 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -8.081 -8.170 6.550 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -8.225 -8.148 4.776 1.00 0.00 H new ATOM 542 N CYS A 38 -5.028 -5.223 5.294 1.00 0.00 N ATOM 543 CA CYS A 38 -4.148 -4.088 5.545 1.00 0.00 C ATOM 544 C CYS A 38 -3.401 -4.260 6.865 1.00 0.00 C ATOM 545 O CYS A 38 -3.762 -5.100 7.688 1.00 0.00 O ATOM 546 CB CYS A 38 -4.953 -2.787 5.567 1.00 0.00 C ATOM 547 SG CYS A 38 -6.059 -2.621 7.005 1.00 0.00 S ATOM 0 H CYS A 38 -5.908 -5.196 5.809 1.00 0.00 H new ATOM 0 HA CYS A 38 -3.417 -4.041 4.738 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -4.262 -1.944 5.555 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -5.548 -2.725 4.656 1.00 0.00 H new ATOM 0 HG CYS A 38 -6.802 -3.683 7.106 1.00 0.00 H new ATOM 552 N GLN A 39 -2.360 -3.457 7.058 1.00 0.00 N ATOM 553 CA GLN A 39 -1.563 -3.520 8.277 1.00 0.00 C ATOM 554 C GLN A 39 -2.437 -3.846 9.483 1.00 0.00 C ATOM 555 O GLN A 39 -2.230 -4.854 10.158 1.00 0.00 O ATOM 556 CB GLN A 39 -0.833 -2.195 8.504 1.00 0.00 C ATOM 557 CG GLN A 39 -0.078 -2.134 9.822 1.00 0.00 C ATOM 558 CD GLN A 39 0.172 -0.713 10.286 1.00 0.00 C ATOM 559 OE1 GLN A 39 0.394 0.187 9.476 1.00 0.00 O ATOM 560 NE2 GLN A 39 0.136 -0.503 11.597 1.00 0.00 N ATOM 0 H GLN A 39 -2.049 -2.755 6.386 1.00 0.00 H new ATOM 0 HA GLN A 39 -0.828 -4.316 8.159 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -0.132 -2.031 7.685 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -1.557 -1.381 8.472 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -0.644 -2.667 10.586 1.00 0.00 H new ATOM 0 HG3 GLN A 39 0.876 -2.650 9.714 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -0.052 -1.278 12.233 1.00 0.00 H new ATOM 0 HE22 GLN A 39 0.296 0.434 11.968 1.00 0.00 H new ATOM 569 N ASP A 40 -3.415 -2.987 9.748 1.00 0.00 N ATOM 570 CA ASP A 40 -4.322 -3.183 10.872 1.00 0.00 C ATOM 571 C ASP A 40 -4.957 -4.569 10.822 1.00 0.00 C ATOM 572 O ASP A 40 -4.709 -5.410 11.687 1.00 0.00 O ATOM 573 CB ASP A 40 -5.411 -2.109 10.871 1.00 0.00 C ATOM 574 CG ASP A 40 -6.347 -2.232 12.058 1.00 0.00 C ATOM 575 OD1 ASP A 40 -5.878 -2.628 13.145 1.00 0.00 O ATOM 576 OD2 ASP A 40 -7.548 -1.931 11.899 1.00 0.00 O ATOM 0 H ASP A 40 -3.600 -2.147 9.199 1.00 0.00 H new ATOM 0 HA ASP A 40 -3.743 -3.101 11.792 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -4.945 -1.124 10.880 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -5.987 -2.181 9.949 1.00 0.00 H new ATOM 581 N CYS A 41 -5.780 -4.801 9.804 1.00 0.00 N ATOM 582 CA CYS A 41 -6.452 -6.084 9.641 1.00 0.00 C ATOM 583 C CYS A 41 -5.539 -7.234 10.055 1.00 0.00 C ATOM 584 O CYS A 41 -5.931 -8.103 10.834 1.00 0.00 O ATOM 585 CB CYS A 41 -6.897 -6.269 8.189 1.00 0.00 C ATOM 586 SG CYS A 41 -8.498 -5.493 7.797 1.00 0.00 S ATOM 0 H CYS A 41 -5.997 -4.116 9.080 1.00 0.00 H new ATOM 0 HA CYS A 41 -7.330 -6.090 10.287 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -6.134 -5.854 7.531 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -6.960 -7.335 7.973 1.00 0.00 H new ATOM 0 HG CYS A 41 -8.452 -4.982 6.602 1.00 0.00 H new ATOM 591 N PHE A 42 -4.319 -7.232 9.529 1.00 0.00 N ATOM 592 CA PHE A 42 -3.349 -8.275 9.843 1.00 0.00 C ATOM 593 C PHE A 42 -2.988 -8.254 11.325 1.00 0.00 C ATOM 594 O PHE A 42 -3.054 -9.278 12.006 1.00 0.00 O ATOM 595 CB PHE A 42 -2.087 -8.098 8.997 1.00 0.00 C ATOM 596 CG PHE A 42 -1.204 -9.314 8.976 1.00 0.00 C ATOM 597 CD1 PHE A 42 -1.723 -10.557 8.651 1.00 0.00 C ATOM 598 CD2 PHE A 42 0.144 -9.213 9.279 1.00 0.00 C ATOM 599 CE1 PHE A 42 -0.914 -11.677 8.632 1.00 0.00 C ATOM 600 CE2 PHE A 42 0.958 -10.330 9.261 1.00 0.00 C ATOM 601 CZ PHE A 42 0.429 -11.563 8.936 1.00 0.00 C ATOM 0 H PHE A 42 -3.978 -6.520 8.883 1.00 0.00 H new ATOM 0 HA PHE A 42 -3.802 -9.239 9.611 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -2.376 -7.851 7.975 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -1.517 -7.252 9.381 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -2.771 -10.651 8.410 1.00 0.00 H new ATOM 0 HD2 PHE A 42 0.564 -8.251 9.532 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -1.331 -12.641 8.380 1.00 0.00 H new ATOM 0 HE2 PHE A 42 2.007 -10.238 9.501 1.00 0.00 H new ATOM 0 HZ PHE A 42 1.064 -12.437 8.919 1.00 0.00 H new ATOM 611 N TRP A 43 -2.607 -7.081 11.818 1.00 0.00 N ATOM 612 CA TRP A 43 -2.235 -6.926 13.220 1.00 0.00 C ATOM 613 C TRP A 43 -3.241 -7.621 14.130 1.00 0.00 C ATOM 614 O TRP A 43 -2.862 -8.314 15.075 1.00 0.00 O ATOM 615 CB TRP A 43 -2.140 -5.443 13.583 1.00 0.00 C ATOM 616 CG TRP A 43 -0.786 -4.854 13.326 1.00 0.00 C ATOM 617 CD1 TRP A 43 -0.006 -5.043 12.222 1.00 0.00 C ATOM 618 CD2 TRP A 43 -0.053 -3.982 14.193 1.00 0.00 C ATOM 619 NE1 TRP A 43 1.168 -4.341 12.350 1.00 0.00 N ATOM 620 CE2 TRP A 43 1.164 -3.681 13.550 1.00 0.00 C ATOM 621 CE3 TRP A 43 -0.306 -3.424 15.449 1.00 0.00 C ATOM 622 CZ2 TRP A 43 2.122 -2.850 14.123 1.00 0.00 C ATOM 623 CZ3 TRP A 43 0.646 -2.599 16.016 1.00 0.00 C ATOM 624 CH2 TRP A 43 1.848 -2.317 15.353 1.00 0.00 C ATOM 0 H TRP A 43 -2.548 -6.224 11.268 1.00 0.00 H new ATOM 0 HA TRP A 43 -1.260 -7.391 13.365 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -2.884 -4.888 13.012 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -2.389 -5.318 14.637 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -0.273 -5.655 11.373 1.00 0.00 H new ATOM 0 HE1 TRP A 43 1.921 -4.315 11.662 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -1.230 -3.634 15.967 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 3.050 -2.633 13.614 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 0.461 -2.164 16.987 1.00 0.00 H new ATOM 0 HH2 TRP A 43 2.572 -1.667 15.822 1.00 0.00 H new ATOM 635 N ARG A 44 -4.524 -7.433 13.840 1.00 0.00 N ATOM 636 CA ARG A 44 -5.584 -8.042 14.634 1.00 0.00 C ATOM 637 C ARG A 44 -5.791 -9.501 14.238 1.00 0.00 C ATOM 638 O ARG A 44 -6.022 -10.359 15.088 1.00 0.00 O ATOM 639 CB ARG A 44 -6.891 -7.266 14.461 1.00 0.00 C ATOM 640 CG ARG A 44 -6.773 -5.790 14.807 1.00 0.00 C ATOM 641 CD ARG A 44 -8.107 -5.216 15.257 1.00 0.00 C ATOM 642 NE ARG A 44 -8.544 -5.779 16.531 1.00 0.00 N ATOM 643 CZ ARG A 44 -9.807 -5.776 16.942 1.00 0.00 C ATOM 644 NH1 ARG A 44 -10.753 -5.241 16.183 1.00 0.00 N ATOM 645 NH2 ARG A 44 -10.126 -6.308 18.115 1.00 0.00 N ATOM 0 H ARG A 44 -4.855 -6.864 13.061 1.00 0.00 H new ATOM 0 HA ARG A 44 -5.284 -8.006 15.681 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -7.227 -7.363 13.429 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -7.658 -7.718 15.090 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -6.034 -5.658 15.597 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -6.413 -5.239 13.938 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -8.023 -4.133 15.349 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -8.862 -5.413 14.496 1.00 0.00 H new ATOM 0 HE ARG A 44 -7.840 -6.198 17.139 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -10.512 -4.830 15.281 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -11.722 -5.240 16.501 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -9.401 -6.720 18.702 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -11.096 -6.305 18.429 1.00 0.00 H new ATOM 659 N GLY A 45 -5.705 -9.774 12.939 1.00 0.00 N ATOM 660 CA GLY A 45 -5.886 -11.129 12.452 1.00 0.00 C ATOM 661 C GLY A 45 -7.287 -11.376 11.930 1.00 0.00 C ATOM 662 O GLY A 45 -8.259 -11.310 12.684 1.00 0.00 O ATOM 0 H GLY A 45 -5.513 -9.081 12.216 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -5.166 -11.325 11.658 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -5.672 -11.832 13.257 1.00 0.00 H new ATOM 666 N HIS A 46 -7.393 -11.660 10.636 1.00 0.00 N ATOM 667 CA HIS A 46 -8.687 -11.916 10.013 1.00 0.00 C ATOM 668 C HIS A 46 -8.694 -13.271 9.313 1.00 0.00 C ATOM 669 O HIS A 46 -7.659 -13.743 8.843 1.00 0.00 O ATOM 670 CB HIS A 46 -9.024 -10.810 9.013 1.00 0.00 C ATOM 671 CG HIS A 46 -9.607 -9.585 9.648 1.00 0.00 C ATOM 672 ND1 HIS A 46 -10.502 -8.757 9.003 1.00 0.00 N ATOM 673 CD2 HIS A 46 -9.421 -9.051 10.877 1.00 0.00 C ATOM 674 CE1 HIS A 46 -10.839 -7.765 9.808 1.00 0.00 C ATOM 675 NE2 HIS A 46 -10.197 -7.921 10.952 1.00 0.00 N ATOM 0 H HIS A 46 -6.599 -11.719 9.999 1.00 0.00 H new ATOM 0 HA HIS A 46 -9.444 -11.928 10.797 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -8.119 -10.533 8.472 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -9.729 -11.199 8.278 1.00 0.00 H new ATOM 0 HD1 HIS A 46 -10.849 -8.890 8.053 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -8.781 -9.441 11.655 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -11.523 -6.963 9.571 1.00 0.00 H new ATOM 683 N ALA A 47 -9.867 -13.892 9.247 1.00 0.00 N ATOM 684 CA ALA A 47 -10.008 -15.192 8.603 1.00 0.00 C ATOM 685 C ALA A 47 -11.469 -15.630 8.563 1.00 0.00 C ATOM 686 O ALA A 47 -12.360 -14.890 8.979 1.00 0.00 O ATOM 687 CB ALA A 47 -9.163 -16.233 9.323 1.00 0.00 C ATOM 0 H ALA A 47 -10.733 -13.516 9.632 1.00 0.00 H new ATOM 0 HA ALA A 47 -9.655 -15.100 7.576 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -9.278 -17.199 8.831 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -8.115 -15.934 9.295 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -9.489 -16.313 10.360 1.00 0.00 H new ATOM 693 N GLY A 48 -11.707 -16.837 8.059 1.00 0.00 N ATOM 694 CA GLY A 48 -13.061 -17.351 7.974 1.00 0.00 C ATOM 695 C GLY A 48 -13.116 -18.744 7.379 1.00 0.00 C ATOM 696 O GLY A 48 -12.085 -19.320 7.033 1.00 0.00 O ATOM 0 H GLY A 48 -10.986 -17.468 7.708 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -13.503 -17.367 8.970 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -13.665 -16.676 7.368 1.00 0.00 H new ATOM 700 N GLY A 49 -14.323 -19.288 7.260 1.00 0.00 N ATOM 701 CA GLY A 49 -14.486 -20.619 6.705 1.00 0.00 C ATOM 702 C GLY A 49 -13.542 -20.884 5.548 1.00 0.00 C ATOM 703 O GLY A 49 -13.154 -22.026 5.304 1.00 0.00 O ATOM 0 H GLY A 49 -15.191 -18.831 7.538 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -14.314 -21.359 7.487 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -15.515 -20.745 6.367 1.00 0.00 H new ATOM 707 N SER A 50 -13.173 -19.825 4.834 1.00 0.00 N ATOM 708 CA SER A 50 -12.273 -19.950 3.693 1.00 0.00 C ATOM 709 C SER A 50 -10.826 -19.711 4.114 1.00 0.00 C ATOM 710 O SER A 50 -10.038 -20.651 4.229 1.00 0.00 O ATOM 711 CB SER A 50 -12.666 -18.959 2.596 1.00 0.00 C ATOM 712 OG SER A 50 -13.833 -19.387 1.916 1.00 0.00 O ATOM 0 H SER A 50 -13.483 -18.872 5.025 1.00 0.00 H new ATOM 0 HA SER A 50 -12.358 -20.965 3.304 1.00 0.00 H new ATOM 0 HB2 SER A 50 -12.837 -17.976 3.034 1.00 0.00 H new ATOM 0 HB3 SER A 50 -11.846 -18.854 1.886 1.00 0.00 H new ATOM 0 HG SER A 50 -14.064 -18.736 1.221 1.00 0.00 H new ATOM 718 N HIS A 51 -10.483 -18.448 4.344 1.00 0.00 N ATOM 719 CA HIS A 51 -9.131 -18.084 4.753 1.00 0.00 C ATOM 720 C HIS A 51 -8.805 -18.663 6.127 1.00 0.00 C ATOM 721 O HIS A 51 -9.699 -18.905 6.937 1.00 0.00 O ATOM 722 CB HIS A 51 -8.974 -16.564 4.777 1.00 0.00 C ATOM 723 CG HIS A 51 -7.603 -16.109 5.172 1.00 0.00 C ATOM 724 ND1 HIS A 51 -6.525 -16.134 4.313 1.00 0.00 N ATOM 725 CD2 HIS A 51 -7.137 -15.615 6.343 1.00 0.00 C ATOM 726 CE1 HIS A 51 -5.455 -15.676 4.938 1.00 0.00 C ATOM 727 NE2 HIS A 51 -5.800 -15.353 6.172 1.00 0.00 N ATOM 0 H HIS A 51 -11.123 -17.659 4.254 1.00 0.00 H new ATOM 0 HA HIS A 51 -8.434 -18.502 4.027 1.00 0.00 H new ATOM 0 HB2 HIS A 51 -9.209 -16.167 3.789 1.00 0.00 H new ATOM 0 HB3 HIS A 51 -9.701 -16.143 5.471 1.00 0.00 H new ATOM 0 HD1 HIS A 51 -6.550 -16.456 3.345 1.00 0.00 H new ATOM 0 HD2 HIS A 51 -7.710 -15.456 7.244 1.00 0.00 H new ATOM 0 HE1 HIS A 51 -4.467 -15.582 4.513 1.00 0.00 H new ATOM 735 N SER A 52 -7.519 -18.884 6.380 1.00 0.00 N ATOM 736 CA SER A 52 -7.076 -19.439 7.654 1.00 0.00 C ATOM 737 C SER A 52 -6.147 -18.468 8.376 1.00 0.00 C ATOM 738 O SER A 52 -5.274 -17.855 7.762 1.00 0.00 O ATOM 739 CB SER A 52 -6.363 -20.774 7.432 1.00 0.00 C ATOM 740 OG SER A 52 -6.118 -21.432 8.663 1.00 0.00 O ATOM 0 H SER A 52 -6.766 -18.688 5.720 1.00 0.00 H new ATOM 0 HA SER A 52 -7.956 -19.604 8.276 1.00 0.00 H new ATOM 0 HB2 SER A 52 -6.970 -21.412 6.790 1.00 0.00 H new ATOM 0 HB3 SER A 52 -5.420 -20.604 6.913 1.00 0.00 H new ATOM 0 HG SER A 52 -5.330 -22.008 8.575 1.00 0.00 H new ATOM 746 N ASN A 53 -6.342 -18.333 9.683 1.00 0.00 N ATOM 747 CA ASN A 53 -5.523 -17.436 10.490 1.00 0.00 C ATOM 748 C ASN A 53 -4.039 -17.728 10.291 1.00 0.00 C ATOM 749 O ASN A 53 -3.196 -16.847 10.457 1.00 0.00 O ATOM 750 CB ASN A 53 -5.887 -17.571 11.970 1.00 0.00 C ATOM 751 CG ASN A 53 -5.308 -16.452 12.813 1.00 0.00 C ATOM 752 OD1 ASN A 53 -4.273 -16.617 13.459 1.00 0.00 O ATOM 753 ND2 ASN A 53 -5.976 -15.304 12.811 1.00 0.00 N ATOM 0 H ASN A 53 -7.060 -18.833 10.206 1.00 0.00 H new ATOM 0 HA ASN A 53 -5.721 -16.414 10.166 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -6.972 -17.577 12.075 1.00 0.00 H new ATOM 0 HB3 ASN A 53 -5.525 -18.529 12.344 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -5.635 -14.515 13.360 1.00 0.00 H new ATOM 0 HD22 ASN A 53 -6.830 -15.212 12.261 1.00 0.00 H new ATOM 760 N GLN A 54 -3.729 -18.970 9.935 1.00 0.00 N ATOM 761 CA GLN A 54 -2.346 -19.378 9.714 1.00 0.00 C ATOM 762 C GLN A 54 -1.808 -18.795 8.412 1.00 0.00 C ATOM 763 O GLN A 54 -0.630 -18.452 8.313 1.00 0.00 O ATOM 764 CB GLN A 54 -2.241 -20.904 9.685 1.00 0.00 C ATOM 765 CG GLN A 54 -2.356 -21.496 8.290 1.00 0.00 C ATOM 766 CD GLN A 54 -2.836 -22.933 8.303 1.00 0.00 C ATOM 767 OE1 GLN A 54 -3.875 -23.248 8.884 1.00 0.00 O ATOM 768 NE2 GLN A 54 -2.080 -23.816 7.661 1.00 0.00 N ATOM 0 H GLN A 54 -4.416 -19.711 9.793 1.00 0.00 H new ATOM 0 HA GLN A 54 -1.744 -18.995 10.538 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -1.287 -21.202 10.120 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -3.024 -21.326 10.315 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -3.045 -20.892 7.699 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -1.385 -21.446 7.797 1.00 0.00 H new ATOM 0 HE21 GLN A 54 -1.226 -23.512 7.193 1.00 0.00 H new ATOM 0 HE22 GLN A 54 -2.353 -24.799 7.636 1.00 0.00 H new ATOM 777 N HIS A 55 -2.680 -18.685 7.414 1.00 0.00 N ATOM 778 CA HIS A 55 -2.292 -18.143 6.116 1.00 0.00 C ATOM 779 C HIS A 55 -1.525 -16.834 6.282 1.00 0.00 C ATOM 780 O HIS A 55 -2.056 -15.856 6.808 1.00 0.00 O ATOM 781 CB HIS A 55 -3.528 -17.917 5.244 1.00 0.00 C ATOM 782 CG HIS A 55 -4.051 -19.170 4.612 1.00 0.00 C ATOM 783 ND1 HIS A 55 -4.944 -19.165 3.561 1.00 0.00 N ATOM 784 CD2 HIS A 55 -3.801 -20.471 4.886 1.00 0.00 C ATOM 785 CE1 HIS A 55 -5.222 -20.410 3.218 1.00 0.00 C ATOM 786 NE2 HIS A 55 -4.541 -21.222 4.006 1.00 0.00 N ATOM 0 H HIS A 55 -3.659 -18.964 7.479 1.00 0.00 H new ATOM 0 HA HIS A 55 -1.640 -18.867 5.627 1.00 0.00 H new ATOM 0 HB2 HIS A 55 -4.315 -17.470 5.852 1.00 0.00 H new ATOM 0 HB3 HIS A 55 -3.284 -17.199 4.461 1.00 0.00 H new ATOM 0 HD1 HIS A 55 -5.329 -18.331 3.118 1.00 0.00 H new ATOM 0 HD2 HIS A 55 -3.142 -20.849 5.654 1.00 0.00 H new ATOM 0 HE1 HIS A 55 -5.893 -20.713 2.427 1.00 0.00 H new ATOM 794 N GLN A 56 -0.276 -16.825 5.830 1.00 0.00 N ATOM 795 CA GLN A 56 0.563 -15.636 5.929 1.00 0.00 C ATOM 796 C GLN A 56 0.161 -14.597 4.888 1.00 0.00 C ATOM 797 O GLN A 56 -0.452 -14.927 3.873 1.00 0.00 O ATOM 798 CB GLN A 56 2.036 -16.010 5.752 1.00 0.00 C ATOM 799 CG GLN A 56 2.713 -16.445 7.042 1.00 0.00 C ATOM 800 CD GLN A 56 4.225 -16.462 6.931 1.00 0.00 C ATOM 801 OE1 GLN A 56 4.796 -17.279 6.209 1.00 0.00 O ATOM 802 NE2 GLN A 56 4.882 -15.558 7.648 1.00 0.00 N ATOM 0 H GLN A 56 0.178 -17.627 5.392 1.00 0.00 H new ATOM 0 HA GLN A 56 0.421 -15.204 6.919 1.00 0.00 H new ATOM 0 HB2 GLN A 56 2.112 -16.816 5.022 1.00 0.00 H new ATOM 0 HB3 GLN A 56 2.572 -15.155 5.340 1.00 0.00 H new ATOM 0 HG2 GLN A 56 2.419 -15.771 7.847 1.00 0.00 H new ATOM 0 HG3 GLN A 56 2.361 -17.440 7.315 1.00 0.00 H new ATOM 0 HE21 GLN A 56 4.368 -14.900 8.233 1.00 0.00 H new ATOM 0 HE22 GLN A 56 5.901 -15.522 7.613 1.00 0.00 H new ATOM 811 N MET A 57 0.511 -13.341 5.147 1.00 0.00 N ATOM 812 CA MET A 57 0.187 -12.254 4.231 1.00 0.00 C ATOM 813 C MET A 57 1.453 -11.548 3.756 1.00 0.00 C ATOM 814 O MET A 57 2.207 -10.997 4.559 1.00 0.00 O ATOM 815 CB MET A 57 -0.748 -11.250 4.908 1.00 0.00 C ATOM 816 CG MET A 57 -1.866 -11.903 5.705 1.00 0.00 C ATOM 817 SD MET A 57 -3.167 -12.577 4.654 1.00 0.00 S ATOM 818 CE MET A 57 -3.946 -11.072 4.073 1.00 0.00 C ATOM 0 H MET A 57 1.019 -13.051 5.983 1.00 0.00 H new ATOM 0 HA MET A 57 -0.317 -12.681 3.364 1.00 0.00 H new ATOM 0 HB2 MET A 57 -0.164 -10.612 5.572 1.00 0.00 H new ATOM 0 HB3 MET A 57 -1.185 -10.603 4.148 1.00 0.00 H new ATOM 0 HG2 MET A 57 -1.450 -12.702 6.319 1.00 0.00 H new ATOM 0 HG3 MET A 57 -2.298 -11.169 6.386 1.00 0.00 H new ATOM 0 HE1 MET A 57 -5.020 -11.125 4.253 1.00 0.00 H new ATOM 0 HE2 MET A 57 -3.531 -10.218 4.607 1.00 0.00 H new ATOM 0 HE3 MET A 57 -3.762 -10.956 3.005 1.00 0.00 H new ATOM 828 N LYS A 58 1.681 -11.567 2.447 1.00 0.00 N ATOM 829 CA LYS A 58 2.855 -10.928 1.865 1.00 0.00 C ATOM 830 C LYS A 58 2.527 -9.515 1.394 1.00 0.00 C ATOM 831 O LYS A 58 1.423 -9.250 0.918 1.00 0.00 O ATOM 832 CB LYS A 58 3.384 -11.758 0.693 1.00 0.00 C ATOM 833 CG LYS A 58 4.424 -12.788 1.098 1.00 0.00 C ATOM 834 CD LYS A 58 3.787 -13.984 1.785 1.00 0.00 C ATOM 835 CE LYS A 58 4.731 -14.613 2.799 1.00 0.00 C ATOM 836 NZ LYS A 58 5.052 -13.678 3.912 1.00 0.00 N ATOM 0 H LYS A 58 1.067 -12.019 1.769 1.00 0.00 H new ATOM 0 HA LYS A 58 3.624 -10.866 2.635 1.00 0.00 H new ATOM 0 HB2 LYS A 58 2.548 -12.267 0.213 1.00 0.00 H new ATOM 0 HB3 LYS A 58 3.818 -11.088 -0.049 1.00 0.00 H new ATOM 0 HG2 LYS A 58 4.969 -13.122 0.215 1.00 0.00 H new ATOM 0 HG3 LYS A 58 5.152 -12.328 1.767 1.00 0.00 H new ATOM 0 HD2 LYS A 58 2.870 -13.672 2.285 1.00 0.00 H new ATOM 0 HD3 LYS A 58 3.506 -14.727 1.038 1.00 0.00 H new ATOM 0 HE2 LYS A 58 4.278 -15.518 3.204 1.00 0.00 H new ATOM 0 HE3 LYS A 58 5.652 -14.913 2.300 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 5.270 -14.222 4.771 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 5.875 -13.098 3.652 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 4.236 -13.059 4.092 1.00 0.00 H new ATOM 850 N GLU A 59 3.493 -8.612 1.528 1.00 0.00 N ATOM 851 CA GLU A 59 3.306 -7.226 1.115 1.00 0.00 C ATOM 852 C GLU A 59 3.392 -7.095 -0.403 1.00 0.00 C ATOM 853 O GLU A 59 4.323 -7.601 -1.029 1.00 0.00 O ATOM 854 CB GLU A 59 4.353 -6.327 1.775 1.00 0.00 C ATOM 855 CG GLU A 59 3.903 -4.885 1.937 1.00 0.00 C ATOM 856 CD GLU A 59 4.194 -4.043 0.710 1.00 0.00 C ATOM 857 OE1 GLU A 59 4.170 -4.596 -0.410 1.00 0.00 O ATOM 858 OE2 GLU A 59 4.444 -2.830 0.870 1.00 0.00 O ATOM 0 H GLU A 59 4.413 -8.815 1.919 1.00 0.00 H new ATOM 0 HA GLU A 59 2.313 -6.910 1.435 1.00 0.00 H new ATOM 0 HB2 GLU A 59 4.602 -6.733 2.755 1.00 0.00 H new ATOM 0 HB3 GLU A 59 5.266 -6.349 1.180 1.00 0.00 H new ATOM 0 HG2 GLU A 59 2.833 -4.863 2.143 1.00 0.00 H new ATOM 0 HG3 GLU A 59 4.403 -4.447 2.801 1.00 0.00 H new