USER MOD reduce.3.24.130724 H: found=0, std=0, add=443, rem=0, adj=22 USER MOD reduce.3.24.130724 removed 436 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 464 CYS SG : rot 126:sc= -2.56! USER MOD Set 1.2: A 467 CYS SG : rot 70:sc= 1.28 USER MOD Set 1.3: A 472 THR OG1 : rot 180:sc= 0 USER MOD Set 1.4: A 475 CYS SG : rot 137:sc= -1.54! USER MOD Set 1.5: A 479 HIS : no HD1:sc= -6.94! C(o=-9.8!,f=-14!) USER MOD Set 2.1: A 436 CYS SG : rot 155:sc= -0.156! USER MOD Set 2.2: A 439 CYS SG : rot -43:sc= 1.79 USER MOD Set 2.3: A 441 THR OG1 : rot -99:sc= 1.29 USER MOD Set 2.4: A 454 CYS SG : rot -164:sc= 0.568 USER MOD Set 2.5: A 459 CYS SG : rot 147:sc= 0.567 USER MOD Set 3.1: A 432 SER OG : rot 180:sc= 0 USER MOD Set 3.2: A 433 THR OG1 : rot -130:sc= 0 USER MOD Single : A 425 SER OG : rot 49:sc= 0.0362 USER MOD Single : A 426 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 434 LYS NZ :NH3+ -113:sc= -0.258 (180deg=-0.589) USER MOD Single : A 438 LYS NZ :NH3+ -170:sc= -0.0387 (180deg=-0.237) USER MOD Single : A 443 THR OG1 : rot 180:sc= 0 USER MOD Single : A 449 CYS SG : rot 178:sc= 0.669 USER MOD Single : A 450 MET CE :methyl -138:sc= 0 (180deg=-0.0654) USER MOD Single : A 451 HIS : no HE2:sc= -0.933 K(o=-0.93,f=-1.5) USER MOD Single : A 452 MET CE :methyl -112:sc= -1.7 (180deg=-5.05!) USER MOD Single : A 455 THR OG1 : rot -9:sc= 0.93 USER MOD Single : A 468 GLN : amide:sc= -2.3 K(o=-2.3,f=-0.25) USER MOD Single : A 469 THR OG1 : rot 180:sc= 0 USER MOD Single : A 476 MET CE :methyl -129:sc= -0.634 (180deg=-2.2) USER MOD ----------------------------------------------------------------- ATOM 31 N GLU A 418 8.966 -4.255 -16.908 1.00 0.00 N ATOM 32 CA GLU A 418 10.255 -3.607 -16.789 1.00 0.00 C ATOM 33 C GLU A 418 11.054 -4.292 -15.694 1.00 0.00 C ATOM 34 O GLU A 418 10.672 -4.259 -14.518 1.00 0.00 O ATOM 35 CB GLU A 418 10.066 -2.109 -16.478 1.00 0.00 C ATOM 36 CG GLU A 418 11.261 -1.216 -16.831 1.00 0.00 C ATOM 37 CD GLU A 418 12.461 -1.422 -15.929 1.00 0.00 C ATOM 38 OE1 GLU A 418 12.302 -1.335 -14.693 1.00 0.00 O ATOM 39 OE2 GLU A 418 13.577 -1.646 -16.453 1.00 0.00 O ATOM 0 HA GLU A 418 10.800 -3.689 -17.729 1.00 0.00 H new ATOM 0 HB2 GLU A 418 9.191 -1.749 -17.019 1.00 0.00 H new ATOM 0 HB3 GLU A 418 9.851 -1.999 -15.415 1.00 0.00 H new ATOM 0 HG2 GLU A 418 11.555 -1.409 -17.863 1.00 0.00 H new ATOM 0 HG3 GLU A 418 10.952 -0.172 -16.777 1.00 0.00 H new ATOM 46 N ALA A 419 12.137 -4.933 -16.080 1.00 0.00 N ATOM 47 CA ALA A 419 12.982 -5.641 -15.144 1.00 0.00 C ATOM 48 C ALA A 419 14.430 -5.591 -15.592 1.00 0.00 C ATOM 49 O ALA A 419 14.747 -5.016 -16.638 1.00 0.00 O ATOM 50 CB ALA A 419 12.526 -7.084 -14.999 1.00 0.00 C ATOM 0 H ALA A 419 12.455 -4.978 -17.048 1.00 0.00 H new ATOM 0 HA ALA A 419 12.901 -5.152 -14.173 1.00 0.00 H new ATOM 0 HB1 ALA A 419 13.174 -7.601 -14.291 1.00 0.00 H new ATOM 0 HB2 ALA A 419 11.499 -7.106 -14.634 1.00 0.00 H new ATOM 0 HB3 ALA A 419 12.578 -7.581 -15.968 1.00 0.00 H new ATOM 56 N ARG A 420 15.295 -6.198 -14.811 1.00 0.00 N ATOM 57 CA ARG A 420 16.715 -6.219 -15.094 1.00 0.00 C ATOM 58 C ARG A 420 17.046 -7.302 -16.120 1.00 0.00 C ATOM 59 O ARG A 420 17.132 -8.479 -15.781 1.00 0.00 O ATOM 60 CB ARG A 420 17.492 -6.474 -13.803 1.00 0.00 C ATOM 61 CG ARG A 420 18.994 -6.262 -13.915 1.00 0.00 C ATOM 62 CD ARG A 420 19.330 -4.797 -14.145 1.00 0.00 C ATOM 63 NE ARG A 420 18.766 -3.931 -13.104 1.00 0.00 N ATOM 64 CZ ARG A 420 18.982 -2.614 -13.021 1.00 0.00 C ATOM 65 NH1 ARG A 420 19.796 -2.017 -13.890 1.00 0.00 N ATOM 66 NH2 ARG A 420 18.398 -1.900 -12.062 1.00 0.00 N ATOM 0 H ARG A 420 15.034 -6.693 -13.958 1.00 0.00 H new ATOM 0 HA ARG A 420 17.002 -5.252 -15.508 1.00 0.00 H new ATOM 0 HB2 ARG A 420 17.103 -5.818 -13.025 1.00 0.00 H new ATOM 0 HB3 ARG A 420 17.306 -7.498 -13.479 1.00 0.00 H new ATOM 0 HG2 ARG A 420 19.481 -6.610 -13.004 1.00 0.00 H new ATOM 0 HG3 ARG A 420 19.388 -6.861 -14.736 1.00 0.00 H new ATOM 0 HD2 ARG A 420 20.413 -4.674 -14.171 1.00 0.00 H new ATOM 0 HD3 ARG A 420 18.950 -4.487 -15.119 1.00 0.00 H new ATOM 0 HE ARG A 420 18.170 -4.362 -12.397 1.00 0.00 H new ATOM 0 HH11 ARG A 420 20.254 -2.564 -14.618 1.00 0.00 H new ATOM 0 HH12 ARG A 420 19.961 -1.012 -13.827 1.00 0.00 H new ATOM 0 HH21 ARG A 420 17.784 -2.357 -11.388 1.00 0.00 H new ATOM 0 HH22 ARG A 420 18.564 -0.896 -12.001 1.00 0.00 H new ATOM 80 N TRP A 421 17.211 -6.904 -17.367 1.00 0.00 N ATOM 81 CA TRP A 421 17.555 -7.849 -18.424 1.00 0.00 C ATOM 82 C TRP A 421 18.837 -7.448 -19.142 1.00 0.00 C ATOM 83 O TRP A 421 19.274 -8.119 -20.073 1.00 0.00 O ATOM 84 CB TRP A 421 16.399 -8.021 -19.421 1.00 0.00 C ATOM 85 CG TRP A 421 15.724 -6.738 -19.818 1.00 0.00 C ATOM 86 CD1 TRP A 421 16.289 -5.664 -20.443 1.00 0.00 C ATOM 87 CD2 TRP A 421 14.342 -6.412 -19.628 1.00 0.00 C ATOM 88 NE1 TRP A 421 15.345 -4.686 -20.641 1.00 0.00 N ATOM 89 CE2 TRP A 421 14.141 -5.124 -20.150 1.00 0.00 C ATOM 90 CE3 TRP A 421 13.259 -7.086 -19.063 1.00 0.00 C ATOM 91 CZ2 TRP A 421 12.897 -4.496 -20.125 1.00 0.00 C ATOM 92 CZ3 TRP A 421 12.027 -6.464 -19.039 1.00 0.00 C ATOM 93 CH2 TRP A 421 11.855 -5.180 -19.569 1.00 0.00 C ATOM 0 H TRP A 421 17.114 -5.937 -17.677 1.00 0.00 H new ATOM 0 HA TRP A 421 17.732 -8.813 -17.946 1.00 0.00 H new ATOM 0 HB2 TRP A 421 16.779 -8.510 -20.318 1.00 0.00 H new ATOM 0 HB3 TRP A 421 15.656 -8.688 -18.985 1.00 0.00 H new ATOM 0 HD1 TRP A 421 17.325 -5.594 -20.738 1.00 0.00 H new ATOM 0 HE1 TRP A 421 15.512 -3.781 -21.081 1.00 0.00 H new ATOM 0 HE3 TRP A 421 13.382 -8.077 -18.652 1.00 0.00 H new ATOM 0 HZ2 TRP A 421 12.762 -3.504 -20.531 1.00 0.00 H new ATOM 0 HZ3 TRP A 421 11.182 -6.977 -18.604 1.00 0.00 H new ATOM 0 HH2 TRP A 421 10.878 -4.721 -19.537 1.00 0.00 H new ATOM 104 N ASP A 422 19.439 -6.363 -18.697 1.00 0.00 N ATOM 105 CA ASP A 422 20.676 -5.873 -19.292 1.00 0.00 C ATOM 106 C ASP A 422 21.858 -6.222 -18.405 1.00 0.00 C ATOM 107 O ASP A 422 21.682 -6.572 -17.229 1.00 0.00 O ATOM 108 CB ASP A 422 20.613 -4.356 -19.492 1.00 0.00 C ATOM 109 CG ASP A 422 20.486 -3.599 -18.185 1.00 0.00 C ATOM 110 OD1 ASP A 422 19.357 -3.516 -17.649 1.00 0.00 O ATOM 111 OD2 ASP A 422 21.507 -3.076 -17.692 1.00 0.00 O ATOM 0 H ASP A 422 19.093 -5.798 -17.921 1.00 0.00 H new ATOM 0 HA ASP A 422 20.802 -6.351 -20.263 1.00 0.00 H new ATOM 0 HB2 ASP A 422 21.511 -4.025 -20.013 1.00 0.00 H new ATOM 0 HB3 ASP A 422 19.765 -4.113 -20.132 1.00 0.00 H new ATOM 116 N GLU A 423 23.056 -6.132 -18.961 1.00 0.00 N ATOM 117 CA GLU A 423 24.270 -6.425 -18.221 1.00 0.00 C ATOM 118 C GLU A 423 25.486 -5.857 -18.946 1.00 0.00 C ATOM 119 O GLU A 423 25.533 -5.831 -20.177 1.00 0.00 O ATOM 120 CB GLU A 423 24.431 -7.943 -18.008 1.00 0.00 C ATOM 121 CG GLU A 423 25.652 -8.331 -17.174 1.00 0.00 C ATOM 122 CD GLU A 423 25.661 -7.669 -15.808 1.00 0.00 C ATOM 123 OE1 GLU A 423 26.169 -6.533 -15.692 1.00 0.00 O ATOM 124 OE2 GLU A 423 25.163 -8.278 -14.846 1.00 0.00 O ATOM 0 H GLU A 423 23.212 -5.856 -19.930 1.00 0.00 H new ATOM 0 HA GLU A 423 24.195 -5.951 -17.243 1.00 0.00 H new ATOM 0 HB2 GLU A 423 23.535 -8.328 -17.521 1.00 0.00 H new ATOM 0 HB3 GLU A 423 24.499 -8.430 -18.981 1.00 0.00 H new ATOM 0 HG2 GLU A 423 25.673 -9.414 -17.049 1.00 0.00 H new ATOM 0 HG3 GLU A 423 26.558 -8.055 -17.713 1.00 0.00 H new ATOM 131 N ALA A 424 26.451 -5.402 -18.176 1.00 0.00 N ATOM 132 CA ALA A 424 27.681 -4.851 -18.705 1.00 0.00 C ATOM 133 C ALA A 424 28.833 -5.237 -17.798 1.00 0.00 C ATOM 134 O ALA A 424 29.059 -4.610 -16.760 1.00 0.00 O ATOM 135 CB ALA A 424 27.580 -3.335 -18.829 1.00 0.00 C ATOM 0 H ALA A 424 26.404 -5.404 -17.157 1.00 0.00 H new ATOM 0 HA ALA A 424 27.857 -5.257 -19.701 1.00 0.00 H new ATOM 0 HB1 ALA A 424 28.514 -2.940 -19.228 1.00 0.00 H new ATOM 0 HB2 ALA A 424 26.761 -3.079 -19.501 1.00 0.00 H new ATOM 0 HB3 ALA A 424 27.393 -2.901 -17.847 1.00 0.00 H new ATOM 141 N SER A 425 29.539 -6.283 -18.167 1.00 0.00 N ATOM 142 CA SER A 425 30.626 -6.782 -17.355 1.00 0.00 C ATOM 143 C SER A 425 31.910 -6.954 -18.166 1.00 0.00 C ATOM 144 O SER A 425 32.083 -7.939 -18.884 1.00 0.00 O ATOM 145 CB SER A 425 30.216 -8.103 -16.694 1.00 0.00 C ATOM 146 OG SER A 425 29.571 -8.967 -17.626 1.00 0.00 O ATOM 0 H SER A 425 29.379 -6.806 -19.028 1.00 0.00 H new ATOM 0 HA SER A 425 30.836 -6.045 -16.580 1.00 0.00 H new ATOM 0 HB2 SER A 425 31.097 -8.597 -16.286 1.00 0.00 H new ATOM 0 HB3 SER A 425 29.547 -7.902 -15.857 1.00 0.00 H new ATOM 0 HG SER A 425 30.109 -9.027 -18.443 1.00 0.00 H new ATOM 152 N ASN A 426 32.794 -5.982 -18.072 1.00 0.00 N ATOM 153 CA ASN A 426 34.074 -6.061 -18.752 1.00 0.00 C ATOM 154 C ASN A 426 35.177 -6.364 -17.755 1.00 0.00 C ATOM 155 O ASN A 426 35.855 -5.460 -17.254 1.00 0.00 O ATOM 156 CB ASN A 426 34.378 -4.771 -19.529 1.00 0.00 C ATOM 157 CG ASN A 426 33.434 -4.558 -20.700 1.00 0.00 C ATOM 158 OD1 ASN A 426 33.689 -5.019 -21.813 1.00 0.00 O ATOM 159 ND2 ASN A 426 32.339 -3.858 -20.458 1.00 0.00 N ATOM 0 H ASN A 426 32.652 -5.128 -17.532 1.00 0.00 H new ATOM 0 HA ASN A 426 34.024 -6.873 -19.477 1.00 0.00 H new ATOM 0 HB2 ASN A 426 34.310 -3.919 -18.852 1.00 0.00 H new ATOM 0 HB3 ASN A 426 35.404 -4.805 -19.896 1.00 0.00 H new ATOM 0 HD21 ASN A 426 31.669 -3.683 -21.207 1.00 0.00 H new ATOM 0 HD22 ASN A 426 32.164 -3.493 -19.522 1.00 0.00 H new ATOM 166 N VAL A 427 35.331 -7.639 -17.442 1.00 0.00 N ATOM 167 CA VAL A 427 36.331 -8.080 -16.487 1.00 0.00 C ATOM 168 C VAL A 427 37.715 -8.068 -17.119 1.00 0.00 C ATOM 169 O VAL A 427 38.064 -8.953 -17.905 1.00 0.00 O ATOM 170 CB VAL A 427 36.020 -9.494 -15.940 1.00 0.00 C ATOM 171 CG1 VAL A 427 37.052 -9.913 -14.898 1.00 0.00 C ATOM 172 CG2 VAL A 427 34.617 -9.541 -15.351 1.00 0.00 C ATOM 0 H VAL A 427 34.770 -8.392 -17.840 1.00 0.00 H new ATOM 0 HA VAL A 427 36.308 -7.381 -15.651 1.00 0.00 H new ATOM 0 HB VAL A 427 36.071 -10.198 -16.770 1.00 0.00 H new ATOM 0 HG11 VAL A 427 36.812 -10.910 -14.529 1.00 0.00 H new ATOM 0 HG12 VAL A 427 38.043 -9.923 -15.351 1.00 0.00 H new ATOM 0 HG13 VAL A 427 37.039 -9.206 -14.069 1.00 0.00 H new ATOM 0 HG21 VAL A 427 34.415 -10.543 -14.971 1.00 0.00 H new ATOM 0 HG22 VAL A 427 34.540 -8.821 -14.536 1.00 0.00 H new ATOM 0 HG23 VAL A 427 33.889 -9.293 -16.124 1.00 0.00 H new ATOM 237 N VAL A 431 37.987 -1.284 -11.976 1.00 0.00 N ATOM 238 CA VAL A 431 36.659 -0.705 -11.947 1.00 0.00 C ATOM 239 C VAL A 431 36.419 -0.028 -13.279 1.00 0.00 C ATOM 240 O VAL A 431 37.375 0.445 -13.907 1.00 0.00 O ATOM 241 CB VAL A 431 36.502 0.354 -10.807 1.00 0.00 C ATOM 242 CG1 VAL A 431 35.045 0.765 -10.643 1.00 0.00 C ATOM 243 CG2 VAL A 431 37.058 -0.164 -9.486 1.00 0.00 C ATOM 0 HA VAL A 431 35.938 -1.500 -11.759 1.00 0.00 H new ATOM 0 HB VAL A 431 37.080 1.232 -11.096 1.00 0.00 H new ATOM 0 HG11 VAL A 431 34.963 1.502 -9.844 1.00 0.00 H new ATOM 0 HG12 VAL A 431 34.682 1.198 -11.575 1.00 0.00 H new ATOM 0 HG13 VAL A 431 34.446 -0.110 -10.392 1.00 0.00 H new ATOM 0 HG21 VAL A 431 36.933 0.597 -8.715 1.00 0.00 H new ATOM 0 HG22 VAL A 431 36.522 -1.067 -9.195 1.00 0.00 H new ATOM 0 HG23 VAL A 431 38.117 -0.392 -9.602 1.00 0.00 H new ATOM 253 N SER A 432 35.169 0.006 -13.722 1.00 0.00 N ATOM 254 CA SER A 432 34.822 0.628 -14.992 1.00 0.00 C ATOM 255 C SER A 432 35.356 2.064 -15.065 1.00 0.00 C ATOM 256 O SER A 432 35.920 2.479 -16.081 1.00 0.00 O ATOM 257 CB SER A 432 33.303 0.605 -15.188 1.00 0.00 C ATOM 258 OG SER A 432 32.633 1.137 -14.051 1.00 0.00 O ATOM 0 H SER A 432 34.376 -0.392 -13.218 1.00 0.00 H new ATOM 0 HA SER A 432 35.289 0.058 -15.795 1.00 0.00 H new ATOM 0 HB2 SER A 432 33.038 1.183 -16.074 1.00 0.00 H new ATOM 0 HB3 SER A 432 32.971 -0.418 -15.364 1.00 0.00 H new ATOM 0 HG SER A 432 31.665 1.113 -14.201 1.00 0.00 H new ATOM 264 N THR A 433 35.191 2.800 -13.981 1.00 0.00 N ATOM 265 CA THR A 433 35.664 4.166 -13.893 1.00 0.00 C ATOM 266 C THR A 433 36.151 4.469 -12.488 1.00 0.00 C ATOM 267 O THR A 433 35.879 3.718 -11.552 1.00 0.00 O ATOM 268 CB THR A 433 34.552 5.164 -14.265 1.00 0.00 C ATOM 269 OG1 THR A 433 33.317 4.765 -13.658 1.00 0.00 O ATOM 270 CG2 THR A 433 34.380 5.257 -15.775 1.00 0.00 C ATOM 0 H THR A 433 34.725 2.466 -13.138 1.00 0.00 H new ATOM 0 HA THR A 433 36.488 4.274 -14.599 1.00 0.00 H new ATOM 0 HB THR A 433 34.839 6.148 -13.894 1.00 0.00 H new ATOM 0 HG1 THR A 433 32.608 4.758 -14.334 1.00 0.00 H new ATOM 0 HG21 THR A 433 33.588 5.969 -16.008 1.00 0.00 H new ATOM 0 HG22 THR A 433 35.313 5.592 -16.228 1.00 0.00 H new ATOM 0 HG23 THR A 433 34.115 4.277 -16.172 1.00 0.00 H new ATOM 278 N LYS A 434 36.880 5.548 -12.344 1.00 0.00 N ATOM 279 CA LYS A 434 37.368 5.969 -11.052 1.00 0.00 C ATOM 280 C LYS A 434 36.734 7.309 -10.710 1.00 0.00 C ATOM 281 O LYS A 434 37.070 8.317 -11.306 1.00 0.00 O ATOM 282 CB LYS A 434 38.902 6.091 -11.080 1.00 0.00 C ATOM 283 CG LYS A 434 39.627 4.844 -11.612 1.00 0.00 C ATOM 284 CD LYS A 434 40.051 3.864 -10.507 1.00 0.00 C ATOM 285 CE LYS A 434 38.871 3.302 -9.724 1.00 0.00 C ATOM 286 NZ LYS A 434 38.584 4.090 -8.497 1.00 0.00 N ATOM 0 H LYS A 434 37.152 6.158 -13.115 1.00 0.00 H new ATOM 0 HA LYS A 434 37.101 5.233 -10.294 1.00 0.00 H new ATOM 0 HB2 LYS A 434 39.175 6.947 -11.697 1.00 0.00 H new ATOM 0 HB3 LYS A 434 39.257 6.300 -10.071 1.00 0.00 H new ATOM 0 HG2 LYS A 434 38.975 4.326 -12.315 1.00 0.00 H new ATOM 0 HG3 LYS A 434 40.511 5.157 -12.168 1.00 0.00 H new ATOM 0 HD2 LYS A 434 40.609 3.041 -10.954 1.00 0.00 H new ATOM 0 HD3 LYS A 434 40.728 4.371 -9.819 1.00 0.00 H new ATOM 0 HE2 LYS A 434 37.987 3.291 -10.361 1.00 0.00 H new ATOM 0 HE3 LYS A 434 39.079 2.268 -9.449 1.00 0.00 H new ATOM 0 HZ1 LYS A 434 38.789 3.512 -7.657 1.00 0.00 H new ATOM 0 HZ2 LYS A 434 39.180 4.942 -8.485 1.00 0.00 H new ATOM 0 HZ3 LYS A 434 37.582 4.368 -8.489 1.00 0.00 H new ATOM 300 N PRO A 435 35.770 7.324 -9.773 1.00 0.00 N ATOM 301 CA PRO A 435 35.047 8.546 -9.401 1.00 0.00 C ATOM 302 C PRO A 435 35.959 9.671 -8.927 1.00 0.00 C ATOM 303 O PRO A 435 36.956 9.438 -8.225 1.00 0.00 O ATOM 304 CB PRO A 435 34.118 8.100 -8.264 1.00 0.00 C ATOM 305 CG PRO A 435 34.009 6.625 -8.412 1.00 0.00 C ATOM 306 CD PRO A 435 35.306 6.159 -9.011 1.00 0.00 C ATOM 0 HA PRO A 435 34.523 8.961 -10.262 1.00 0.00 H new ATOM 0 HB2 PRO A 435 34.528 8.370 -7.291 1.00 0.00 H new ATOM 0 HB3 PRO A 435 33.141 8.578 -8.342 1.00 0.00 H new ATOM 0 HG2 PRO A 435 33.835 6.150 -7.446 1.00 0.00 H new ATOM 0 HG3 PRO A 435 33.168 6.361 -9.053 1.00 0.00 H new ATOM 0 HD2 PRO A 435 36.023 5.871 -8.242 1.00 0.00 H new ATOM 0 HD3 PRO A 435 35.162 5.290 -9.654 1.00 0.00 H new ATOM 314 N CYS A 436 35.606 10.888 -9.323 1.00 0.00 N ATOM 315 CA CYS A 436 36.317 12.088 -8.931 1.00 0.00 C ATOM 316 C CYS A 436 36.275 12.252 -7.418 1.00 0.00 C ATOM 317 O CYS A 436 35.292 11.876 -6.773 1.00 0.00 O ATOM 318 CB CYS A 436 35.664 13.295 -9.626 1.00 0.00 C ATOM 319 SG CYS A 436 36.234 14.950 -9.076 1.00 0.00 S ATOM 0 H CYS A 436 34.808 11.066 -9.933 1.00 0.00 H new ATOM 0 HA CYS A 436 37.362 12.017 -9.232 1.00 0.00 H new ATOM 0 HB2 CYS A 436 35.841 13.210 -10.698 1.00 0.00 H new ATOM 0 HB3 CYS A 436 34.586 13.236 -9.475 1.00 0.00 H new ATOM 0 HG CYS A 436 36.052 15.812 -10.032 1.00 0.00 H new ATOM 324 N PRO A 437 37.342 12.799 -6.824 1.00 0.00 N ATOM 325 CA PRO A 437 37.400 13.040 -5.385 1.00 0.00 C ATOM 326 C PRO A 437 36.322 14.029 -4.922 1.00 0.00 C ATOM 327 O PRO A 437 36.022 14.122 -3.731 1.00 0.00 O ATOM 328 CB PRO A 437 38.804 13.633 -5.166 1.00 0.00 C ATOM 329 CG PRO A 437 39.236 14.113 -6.508 1.00 0.00 C ATOM 330 CD PRO A 437 38.583 13.205 -7.505 1.00 0.00 C ATOM 0 HA PRO A 437 37.221 12.129 -4.814 1.00 0.00 H new ATOM 0 HB2 PRO A 437 38.779 14.450 -4.445 1.00 0.00 H new ATOM 0 HB3 PRO A 437 39.492 12.883 -4.775 1.00 0.00 H new ATOM 0 HG2 PRO A 437 38.934 15.148 -6.667 1.00 0.00 H new ATOM 0 HG3 PRO A 437 40.321 14.080 -6.603 1.00 0.00 H new ATOM 0 HD2 PRO A 437 38.378 13.719 -8.444 1.00 0.00 H new ATOM 0 HD3 PRO A 437 39.212 12.347 -7.742 1.00 0.00 H new ATOM 338 N LYS A 438 35.737 14.758 -5.867 1.00 0.00 N ATOM 339 CA LYS A 438 34.705 15.731 -5.535 1.00 0.00 C ATOM 340 C LYS A 438 33.325 15.292 -6.003 1.00 0.00 C ATOM 341 O LYS A 438 32.512 14.840 -5.201 1.00 0.00 O ATOM 342 CB LYS A 438 35.030 17.120 -6.099 1.00 0.00 C ATOM 343 CG LYS A 438 35.935 17.961 -5.207 1.00 0.00 C ATOM 344 CD LYS A 438 37.374 17.479 -5.222 1.00 0.00 C ATOM 345 CE LYS A 438 38.222 18.254 -4.224 1.00 0.00 C ATOM 346 NZ LYS A 438 38.108 19.724 -4.417 1.00 0.00 N ATOM 0 H LYS A 438 35.958 14.694 -6.861 1.00 0.00 H new ATOM 0 HA LYS A 438 34.689 15.792 -4.447 1.00 0.00 H new ATOM 0 HB2 LYS A 438 35.506 17.002 -7.072 1.00 0.00 H new ATOM 0 HB3 LYS A 438 34.098 17.660 -6.264 1.00 0.00 H new ATOM 0 HG2 LYS A 438 35.900 19.000 -5.535 1.00 0.00 H new ATOM 0 HG3 LYS A 438 35.557 17.936 -4.185 1.00 0.00 H new ATOM 0 HD2 LYS A 438 37.407 16.416 -4.984 1.00 0.00 H new ATOM 0 HD3 LYS A 438 37.789 17.594 -6.223 1.00 0.00 H new ATOM 0 HE2 LYS A 438 37.914 17.997 -3.210 1.00 0.00 H new ATOM 0 HE3 LYS A 438 39.265 17.955 -4.326 1.00 0.00 H new ATOM 0 HZ1 LYS A 438 38.823 20.207 -3.837 1.00 0.00 H new ATOM 0 HZ2 LYS A 438 38.262 19.956 -5.419 1.00 0.00 H new ATOM 0 HZ3 LYS A 438 37.159 20.039 -4.130 1.00 0.00 H new ATOM 360 N CYS A 439 33.067 15.409 -7.300 1.00 0.00 N ATOM 361 CA CYS A 439 31.751 15.095 -7.842 1.00 0.00 C ATOM 362 C CYS A 439 31.477 13.596 -7.859 1.00 0.00 C ATOM 363 O CYS A 439 30.320 13.177 -7.938 1.00 0.00 O ATOM 364 CB CYS A 439 31.587 15.688 -9.239 1.00 0.00 C ATOM 365 SG CYS A 439 32.883 15.210 -10.410 1.00 0.00 S ATOM 0 H CYS A 439 33.749 15.718 -7.993 1.00 0.00 H new ATOM 0 HA CYS A 439 31.015 15.549 -7.179 1.00 0.00 H new ATOM 0 HB2 CYS A 439 30.621 15.381 -9.640 1.00 0.00 H new ATOM 0 HB3 CYS A 439 31.569 16.775 -9.159 1.00 0.00 H new ATOM 0 HG CYS A 439 34.043 15.282 -9.827 1.00 0.00 H new ATOM 370 N ARG A 440 32.544 12.799 -7.784 1.00 0.00 N ATOM 371 CA ARG A 440 32.436 11.338 -7.789 1.00 0.00 C ATOM 372 C ARG A 440 31.843 10.814 -9.081 1.00 0.00 C ATOM 373 O ARG A 440 31.240 9.733 -9.110 1.00 0.00 O ATOM 374 CB ARG A 440 31.631 10.839 -6.602 1.00 0.00 C ATOM 375 CG ARG A 440 32.470 10.598 -5.374 1.00 0.00 C ATOM 376 CD ARG A 440 31.610 10.162 -4.214 1.00 0.00 C ATOM 377 NE ARG A 440 30.713 11.231 -3.766 1.00 0.00 N ATOM 378 CZ ARG A 440 29.389 11.100 -3.620 1.00 0.00 C ATOM 379 NH1 ARG A 440 28.794 9.941 -3.884 1.00 0.00 N ATOM 380 NH2 ARG A 440 28.662 12.132 -3.207 1.00 0.00 N ATOM 0 H ARG A 440 33.502 13.144 -7.718 1.00 0.00 H new ATOM 0 HA ARG A 440 33.452 10.951 -7.708 1.00 0.00 H new ATOM 0 HB2 ARG A 440 30.854 11.567 -6.366 1.00 0.00 H new ATOM 0 HB3 ARG A 440 31.127 9.913 -6.877 1.00 0.00 H new ATOM 0 HG2 ARG A 440 33.219 9.835 -5.584 1.00 0.00 H new ATOM 0 HG3 ARG A 440 33.008 11.509 -5.111 1.00 0.00 H new ATOM 0 HD2 ARG A 440 31.021 9.292 -4.506 1.00 0.00 H new ATOM 0 HD3 ARG A 440 32.247 9.852 -3.386 1.00 0.00 H new ATOM 0 HE ARG A 440 31.127 12.138 -3.550 1.00 0.00 H new ATOM 0 HH11 ARG A 440 29.347 9.144 -4.200 1.00 0.00 H new ATOM 0 HH12 ARG A 440 27.785 9.848 -3.770 1.00 0.00 H new ATOM 0 HH21 ARG A 440 29.113 13.024 -3.001 1.00 0.00 H new ATOM 0 HH22 ARG A 440 27.653 12.033 -3.096 1.00 0.00 H new ATOM 394 N THR A 441 32.018 11.561 -10.149 1.00 0.00 N ATOM 395 CA THR A 441 31.528 11.135 -11.434 1.00 0.00 C ATOM 396 C THR A 441 32.457 10.102 -12.043 1.00 0.00 C ATOM 397 O THR A 441 33.658 10.079 -11.743 1.00 0.00 O ATOM 398 CB THR A 441 31.353 12.313 -12.403 1.00 0.00 C ATOM 399 OG1 THR A 441 32.524 13.137 -12.403 1.00 0.00 O ATOM 400 CG2 THR A 441 30.140 13.134 -12.025 1.00 0.00 C ATOM 0 H THR A 441 32.495 12.463 -10.150 1.00 0.00 H new ATOM 0 HA THR A 441 30.547 10.688 -11.270 1.00 0.00 H new ATOM 0 HB THR A 441 31.205 11.913 -13.406 1.00 0.00 H new ATOM 0 HG1 THR A 441 32.374 13.919 -11.832 1.00 0.00 H new ATOM 0 HG21 THR A 441 30.031 13.965 -12.722 1.00 0.00 H new ATOM 0 HG22 THR A 441 29.249 12.507 -12.066 1.00 0.00 H new ATOM 0 HG23 THR A 441 30.264 13.523 -11.014 1.00 0.00 H new ATOM 408 N PRO A 442 31.910 9.212 -12.877 1.00 0.00 N ATOM 409 CA PRO A 442 32.686 8.169 -13.535 1.00 0.00 C ATOM 410 C PRO A 442 33.791 8.742 -14.425 1.00 0.00 C ATOM 411 O PRO A 442 33.532 9.200 -15.537 1.00 0.00 O ATOM 412 CB PRO A 442 31.645 7.416 -14.384 1.00 0.00 C ATOM 413 CG PRO A 442 30.474 8.331 -14.483 1.00 0.00 C ATOM 414 CD PRO A 442 30.483 9.156 -13.236 1.00 0.00 C ATOM 0 HA PRO A 442 33.200 7.533 -12.814 1.00 0.00 H new ATOM 0 HB2 PRO A 442 32.042 7.178 -15.371 1.00 0.00 H new ATOM 0 HB3 PRO A 442 31.366 6.472 -13.916 1.00 0.00 H new ATOM 0 HG2 PRO A 442 30.547 8.963 -15.368 1.00 0.00 H new ATOM 0 HG3 PRO A 442 29.545 7.767 -14.570 1.00 0.00 H new ATOM 0 HD2 PRO A 442 30.072 10.151 -13.409 1.00 0.00 H new ATOM 0 HD3 PRO A 442 29.887 8.698 -12.446 1.00 0.00 H new ATOM 422 N THR A 443 35.010 8.742 -13.915 1.00 0.00 N ATOM 423 CA THR A 443 36.144 9.230 -14.668 1.00 0.00 C ATOM 424 C THR A 443 36.799 8.088 -15.439 1.00 0.00 C ATOM 425 O THR A 443 37.215 7.079 -14.845 1.00 0.00 O ATOM 426 CB THR A 443 37.184 9.895 -13.743 1.00 0.00 C ATOM 427 OG1 THR A 443 36.571 10.976 -13.023 1.00 0.00 O ATOM 428 CG2 THR A 443 38.361 10.428 -14.548 1.00 0.00 C ATOM 0 H THR A 443 35.237 8.407 -12.979 1.00 0.00 H new ATOM 0 HA THR A 443 35.779 9.979 -15.371 1.00 0.00 H new ATOM 0 HB THR A 443 37.550 9.145 -13.042 1.00 0.00 H new ATOM 0 HG1 THR A 443 37.234 11.395 -12.435 1.00 0.00 H new ATOM 0 HG21 THR A 443 39.082 10.893 -13.875 1.00 0.00 H new ATOM 0 HG22 THR A 443 38.839 9.606 -15.081 1.00 0.00 H new ATOM 0 HG23 THR A 443 38.006 11.167 -15.266 1.00 0.00 H new ATOM 436 N GLU A 444 36.859 8.233 -16.758 1.00 0.00 N ATOM 437 CA GLU A 444 37.476 7.229 -17.607 1.00 0.00 C ATOM 438 C GLU A 444 38.975 7.153 -17.375 1.00 0.00 C ATOM 439 O GLU A 444 39.715 8.087 -17.694 1.00 0.00 O ATOM 440 CB GLU A 444 37.209 7.505 -19.093 1.00 0.00 C ATOM 441 CG GLU A 444 35.846 7.050 -19.600 1.00 0.00 C ATOM 442 CD GLU A 444 34.704 7.865 -19.056 1.00 0.00 C ATOM 443 OE1 GLU A 444 34.569 9.044 -19.451 1.00 0.00 O ATOM 444 OE2 GLU A 444 33.917 7.327 -18.261 1.00 0.00 O ATOM 0 H GLU A 444 36.486 9.039 -17.260 1.00 0.00 H new ATOM 0 HA GLU A 444 37.024 6.274 -17.338 1.00 0.00 H new ATOM 0 HB2 GLU A 444 37.307 8.576 -19.271 1.00 0.00 H new ATOM 0 HB3 GLU A 444 37.982 7.012 -19.683 1.00 0.00 H new ATOM 0 HG2 GLU A 444 35.835 7.104 -20.689 1.00 0.00 H new ATOM 0 HG3 GLU A 444 35.697 6.004 -19.331 1.00 0.00 H new ATOM 451 N ARG A 445 39.413 6.055 -16.797 1.00 0.00 N ATOM 452 CA ARG A 445 40.825 5.811 -16.607 1.00 0.00 C ATOM 453 C ARG A 445 41.432 5.348 -17.927 1.00 0.00 C ATOM 454 O ARG A 445 41.147 4.244 -18.401 1.00 0.00 O ATOM 455 CB ARG A 445 41.056 4.781 -15.493 1.00 0.00 C ATOM 456 CG ARG A 445 40.161 3.549 -15.575 1.00 0.00 C ATOM 457 CD ARG A 445 40.975 2.272 -15.496 1.00 0.00 C ATOM 458 NE ARG A 445 41.794 2.076 -16.695 1.00 0.00 N ATOM 459 CZ ARG A 445 42.788 1.190 -16.805 1.00 0.00 C ATOM 460 NH1 ARG A 445 43.100 0.398 -15.786 1.00 0.00 N ATOM 461 NH2 ARG A 445 43.462 1.093 -17.943 1.00 0.00 N ATOM 0 H ARG A 445 38.806 5.313 -16.449 1.00 0.00 H new ATOM 0 HA ARG A 445 41.315 6.734 -16.297 1.00 0.00 H new ATOM 0 HB2 ARG A 445 42.097 4.460 -15.522 1.00 0.00 H new ATOM 0 HB3 ARG A 445 40.898 5.265 -14.529 1.00 0.00 H new ATOM 0 HG2 ARG A 445 39.434 3.570 -14.763 1.00 0.00 H new ATOM 0 HG3 ARG A 445 39.598 3.567 -16.508 1.00 0.00 H new ATOM 0 HD2 ARG A 445 41.619 2.305 -14.617 1.00 0.00 H new ATOM 0 HD3 ARG A 445 40.306 1.421 -15.369 1.00 0.00 H new ATOM 0 HE ARG A 445 41.590 2.660 -17.506 1.00 0.00 H new ATOM 0 HH11 ARG A 445 42.579 0.463 -14.911 1.00 0.00 H new ATOM 0 HH12 ARG A 445 43.860 -0.276 -15.878 1.00 0.00 H new ATOM 0 HH21 ARG A 445 43.221 1.694 -18.731 1.00 0.00 H new ATOM 0 HH22 ARG A 445 44.221 0.418 -18.030 1.00 0.00 H new ATOM 475 N ASP A 446 42.247 6.193 -18.517 1.00 0.00 N ATOM 476 CA ASP A 446 42.804 5.926 -19.844 1.00 0.00 C ATOM 477 C ASP A 446 44.216 6.499 -19.979 1.00 0.00 C ATOM 478 O ASP A 446 44.577 7.454 -19.290 1.00 0.00 O ATOM 479 CB ASP A 446 41.878 6.543 -20.911 1.00 0.00 C ATOM 480 CG ASP A 446 42.432 6.462 -22.320 1.00 0.00 C ATOM 481 OD1 ASP A 446 42.169 5.459 -23.014 1.00 0.00 O ATOM 482 OD2 ASP A 446 43.119 7.403 -22.747 1.00 0.00 O ATOM 0 H ASP A 446 42.546 7.077 -18.105 1.00 0.00 H new ATOM 0 HA ASP A 446 42.870 4.847 -19.986 1.00 0.00 H new ATOM 0 HB2 ASP A 446 40.914 6.036 -20.880 1.00 0.00 H new ATOM 0 HB3 ASP A 446 41.696 7.588 -20.661 1.00 0.00 H new ATOM 487 N GLY A 447 45.014 5.899 -20.853 1.00 0.00 N ATOM 488 CA GLY A 447 46.348 6.393 -21.111 1.00 0.00 C ATOM 489 C GLY A 447 47.426 5.498 -20.549 1.00 0.00 C ATOM 490 O GLY A 447 48.344 5.090 -21.265 1.00 0.00 O ATOM 0 H GLY A 447 44.756 5.072 -21.391 1.00 0.00 H new ATOM 0 HA2 GLY A 447 46.491 6.493 -22.187 1.00 0.00 H new ATOM 0 HA3 GLY A 447 46.450 7.390 -20.682 1.00 0.00 H new ATOM 494 N GLY A 448 47.316 5.183 -19.278 1.00 0.00 N ATOM 495 CA GLY A 448 48.315 4.364 -18.626 1.00 0.00 C ATOM 496 C GLY A 448 49.167 5.188 -17.697 1.00 0.00 C ATOM 497 O GLY A 448 49.561 4.729 -16.620 1.00 0.00 O ATOM 0 H GLY A 448 46.548 5.480 -18.676 1.00 0.00 H new ATOM 0 HA2 GLY A 448 47.827 3.566 -18.066 1.00 0.00 H new ATOM 0 HA3 GLY A 448 48.946 3.887 -19.376 1.00 0.00 H new ATOM 501 N CYS A 449 49.444 6.417 -18.116 1.00 0.00 N ATOM 502 CA CYS A 449 50.196 7.356 -17.313 1.00 0.00 C ATOM 503 C CYS A 449 49.398 7.693 -16.061 1.00 0.00 C ATOM 504 O CYS A 449 48.163 7.635 -16.074 1.00 0.00 O ATOM 505 CB CYS A 449 50.472 8.617 -18.126 1.00 0.00 C ATOM 506 SG CYS A 449 51.082 8.271 -19.791 1.00 0.00 S ATOM 0 H CYS A 449 49.151 6.784 -19.021 1.00 0.00 H new ATOM 0 HA CYS A 449 51.149 6.916 -17.020 1.00 0.00 H new ATOM 0 HB2 CYS A 449 49.556 9.204 -18.196 1.00 0.00 H new ATOM 0 HB3 CYS A 449 51.203 9.229 -17.598 1.00 0.00 H new ATOM 0 HG CYS A 449 51.247 9.389 -20.434 1.00 0.00 H new ATOM 512 N MET A 450 50.078 8.047 -14.990 1.00 0.00 N ATOM 513 CA MET A 450 49.410 8.310 -13.724 1.00 0.00 C ATOM 514 C MET A 450 48.714 9.673 -13.658 1.00 0.00 C ATOM 515 O MET A 450 48.872 10.413 -12.685 1.00 0.00 O ATOM 516 CB MET A 450 50.363 8.124 -12.538 1.00 0.00 C ATOM 517 CG MET A 450 50.532 6.668 -12.127 1.00 0.00 C ATOM 518 SD MET A 450 51.945 5.881 -12.887 1.00 0.00 S ATOM 519 CE MET A 450 53.229 6.565 -11.862 1.00 0.00 C ATOM 0 H MET A 450 51.091 8.160 -14.967 1.00 0.00 H new ATOM 0 HA MET A 450 48.617 7.566 -13.657 1.00 0.00 H new ATOM 0 HB2 MET A 450 51.338 8.538 -12.795 1.00 0.00 H new ATOM 0 HB3 MET A 450 49.989 8.694 -11.687 1.00 0.00 H new ATOM 0 HG2 MET A 450 50.633 6.613 -11.043 1.00 0.00 H new ATOM 0 HG3 MET A 450 49.631 6.116 -12.392 1.00 0.00 H new ATOM 0 HE1 MET A 450 54.078 6.849 -12.484 1.00 0.00 H new ATOM 0 HE2 MET A 450 52.850 7.445 -11.342 1.00 0.00 H new ATOM 0 HE3 MET A 450 53.546 5.821 -11.131 1.00 0.00 H new ATOM 529 N HIS A 451 47.935 9.986 -14.682 1.00 0.00 N ATOM 530 CA HIS A 451 47.153 11.215 -14.711 1.00 0.00 C ATOM 531 C HIS A 451 45.693 10.890 -15.001 1.00 0.00 C ATOM 532 O HIS A 451 45.392 10.221 -15.990 1.00 0.00 O ATOM 533 CB HIS A 451 47.690 12.162 -15.787 1.00 0.00 C ATOM 534 CG HIS A 451 47.214 13.596 -15.663 1.00 0.00 C ATOM 535 ND1 HIS A 451 47.514 14.529 -16.627 1.00 0.00 N ATOM 536 CD2 HIS A 451 46.494 14.202 -14.676 1.00 0.00 C ATOM 537 CE1 HIS A 451 46.980 15.668 -16.210 1.00 0.00 C ATOM 538 NE2 HIS A 451 46.356 15.518 -15.037 1.00 0.00 N ATOM 0 H HIS A 451 47.826 9.401 -15.511 1.00 0.00 H new ATOM 0 HA HIS A 451 47.232 11.702 -13.739 1.00 0.00 H new ATOM 0 HB2 HIS A 451 48.779 12.151 -15.751 1.00 0.00 H new ATOM 0 HB3 HIS A 451 47.399 11.780 -16.766 1.00 0.00 H new ATOM 0 HD1 HIS A 451 48.040 14.376 -17.487 1.00 0.00 H new ATOM 0 HD2 HIS A 451 46.107 13.735 -13.782 1.00 0.00 H new ATOM 0 HE1 HIS A 451 47.041 16.601 -16.750 1.00 0.00 H new ATOM 546 N MET A 452 44.794 11.338 -14.147 1.00 0.00 N ATOM 547 CA MET A 452 43.379 11.143 -14.391 1.00 0.00 C ATOM 548 C MET A 452 42.668 12.481 -14.421 1.00 0.00 C ATOM 549 O MET A 452 42.804 13.294 -13.505 1.00 0.00 O ATOM 550 CB MET A 452 42.745 10.205 -13.363 1.00 0.00 C ATOM 551 CG MET A 452 42.061 9.006 -14.010 1.00 0.00 C ATOM 552 SD MET A 452 41.124 7.994 -12.848 1.00 0.00 S ATOM 553 CE MET A 452 42.421 7.421 -11.754 1.00 0.00 C ATOM 0 H MET A 452 45.016 11.836 -13.285 1.00 0.00 H new ATOM 0 HA MET A 452 43.269 10.664 -15.364 1.00 0.00 H new ATOM 0 HB2 MET A 452 43.513 9.853 -12.675 1.00 0.00 H new ATOM 0 HB3 MET A 452 42.016 10.759 -12.771 1.00 0.00 H new ATOM 0 HG2 MET A 452 41.390 9.360 -14.793 1.00 0.00 H new ATOM 0 HG3 MET A 452 42.815 8.385 -14.493 1.00 0.00 H new ATOM 0 HE1 MET A 452 42.557 6.347 -11.882 1.00 0.00 H new ATOM 0 HE2 MET A 452 43.352 7.936 -11.992 1.00 0.00 H new ATOM 0 HE3 MET A 452 42.144 7.631 -10.721 1.00 0.00 H new ATOM 563 N VAL A 453 41.928 12.715 -15.476 1.00 0.00 N ATOM 564 CA VAL A 453 41.263 13.985 -15.660 1.00 0.00 C ATOM 565 C VAL A 453 39.768 13.853 -15.477 1.00 0.00 C ATOM 566 O VAL A 453 39.112 13.112 -16.220 1.00 0.00 O ATOM 567 CB VAL A 453 41.528 14.548 -17.074 1.00 0.00 C ATOM 568 CG1 VAL A 453 40.909 15.929 -17.233 1.00 0.00 C ATOM 569 CG2 VAL A 453 43.022 14.580 -17.372 1.00 0.00 C ATOM 0 H VAL A 453 41.769 12.041 -16.225 1.00 0.00 H new ATOM 0 HA VAL A 453 41.666 14.663 -14.908 1.00 0.00 H new ATOM 0 HB VAL A 453 41.055 13.884 -17.798 1.00 0.00 H new ATOM 0 HG11 VAL A 453 41.109 16.304 -18.237 1.00 0.00 H new ATOM 0 HG12 VAL A 453 39.832 15.865 -17.078 1.00 0.00 H new ATOM 0 HG13 VAL A 453 41.342 16.608 -16.499 1.00 0.00 H new ATOM 0 HG21 VAL A 453 43.185 14.980 -18.373 1.00 0.00 H new ATOM 0 HG22 VAL A 453 43.525 15.214 -16.642 1.00 0.00 H new ATOM 0 HG23 VAL A 453 43.426 13.569 -17.315 1.00 0.00 H new ATOM 579 N CYS A 454 39.227 14.561 -14.487 1.00 0.00 N ATOM 580 CA CYS A 454 37.793 14.595 -14.299 1.00 0.00 C ATOM 581 C CYS A 454 37.180 15.267 -15.503 1.00 0.00 C ATOM 582 O CYS A 454 37.302 16.478 -15.680 1.00 0.00 O ATOM 583 CB CYS A 454 37.419 15.350 -13.024 1.00 0.00 C ATOM 584 SG CYS A 454 35.629 15.498 -12.752 1.00 0.00 S ATOM 0 H CYS A 454 39.760 15.111 -13.813 1.00 0.00 H new ATOM 0 HA CYS A 454 37.415 13.578 -14.195 1.00 0.00 H new ATOM 0 HB2 CYS A 454 37.865 14.842 -12.169 1.00 0.00 H new ATOM 0 HB3 CYS A 454 37.854 16.349 -13.064 1.00 0.00 H new ATOM 0 HG CYS A 454 35.400 16.414 -11.858 1.00 0.00 H new ATOM 589 N THR A 455 36.547 14.489 -16.326 1.00 0.00 N ATOM 590 CA THR A 455 36.006 14.968 -17.572 1.00 0.00 C ATOM 591 C THR A 455 34.663 15.700 -17.393 1.00 0.00 C ATOM 592 O THR A 455 34.054 16.147 -18.368 1.00 0.00 O ATOM 593 CB THR A 455 35.904 13.802 -18.597 1.00 0.00 C ATOM 594 OG1 THR A 455 35.134 14.161 -19.749 1.00 0.00 O ATOM 595 CG2 THR A 455 35.340 12.560 -17.948 1.00 0.00 C ATOM 0 H THR A 455 36.387 13.496 -16.156 1.00 0.00 H new ATOM 0 HA THR A 455 36.696 15.713 -17.968 1.00 0.00 H new ATOM 0 HB THR A 455 36.917 13.589 -18.937 1.00 0.00 H new ATOM 0 HG1 THR A 455 34.698 15.025 -19.595 1.00 0.00 H new ATOM 0 HG21 THR A 455 35.279 11.760 -18.686 1.00 0.00 H new ATOM 0 HG22 THR A 455 35.990 12.250 -17.129 1.00 0.00 H new ATOM 0 HG23 THR A 455 34.344 12.773 -17.560 1.00 0.00 H new ATOM 603 N ARG A 456 34.223 15.869 -16.148 1.00 0.00 N ATOM 604 CA ARG A 456 32.984 16.581 -15.902 1.00 0.00 C ATOM 605 C ARG A 456 33.178 18.069 -16.157 1.00 0.00 C ATOM 606 O ARG A 456 34.038 18.706 -15.539 1.00 0.00 O ATOM 607 CB ARG A 456 32.478 16.354 -14.475 1.00 0.00 C ATOM 608 CG ARG A 456 31.189 17.110 -14.175 1.00 0.00 C ATOM 609 CD ARG A 456 30.701 16.872 -12.760 1.00 0.00 C ATOM 610 NE ARG A 456 29.449 17.588 -12.496 1.00 0.00 N ATOM 611 CZ ARG A 456 28.240 17.019 -12.484 1.00 0.00 C ATOM 612 NH1 ARG A 456 28.111 15.725 -12.726 1.00 0.00 N ATOM 613 NH2 ARG A 456 27.166 17.748 -12.232 1.00 0.00 N ATOM 0 H ARG A 456 34.699 15.528 -15.313 1.00 0.00 H new ATOM 0 HA ARG A 456 32.232 16.191 -16.588 1.00 0.00 H new ATOM 0 HB2 ARG A 456 32.313 15.288 -14.319 1.00 0.00 H new ATOM 0 HB3 ARG A 456 33.248 16.664 -13.768 1.00 0.00 H new ATOM 0 HG2 ARG A 456 31.352 18.177 -14.326 1.00 0.00 H new ATOM 0 HG3 ARG A 456 30.417 16.802 -14.880 1.00 0.00 H new ATOM 0 HD2 ARG A 456 30.551 15.804 -12.600 1.00 0.00 H new ATOM 0 HD3 ARG A 456 31.463 17.196 -12.052 1.00 0.00 H new ATOM 0 HE ARG A 456 29.505 18.589 -12.309 1.00 0.00 H new ATOM 0 HH11 ARG A 456 28.936 15.158 -12.923 1.00 0.00 H new ATOM 0 HH12 ARG A 456 27.187 15.294 -12.716 1.00 0.00 H new ATOM 0 HH21 ARG A 456 27.259 18.747 -12.046 1.00 0.00 H new ATOM 0 HH22 ARG A 456 26.244 17.312 -12.223 1.00 0.00 H new ATOM 627 N ALA A 457 32.386 18.614 -17.074 1.00 0.00 N ATOM 628 CA ALA A 457 32.457 20.031 -17.417 1.00 0.00 C ATOM 629 C ALA A 457 32.175 20.899 -16.201 1.00 0.00 C ATOM 630 O ALA A 457 32.786 21.948 -16.020 1.00 0.00 O ATOM 631 CB ALA A 457 31.483 20.354 -18.537 1.00 0.00 C ATOM 0 H ALA A 457 31.683 18.092 -17.597 1.00 0.00 H new ATOM 0 HA ALA A 457 33.468 20.247 -17.761 1.00 0.00 H new ATOM 0 HB1 ALA A 457 31.548 21.414 -18.781 1.00 0.00 H new ATOM 0 HB2 ALA A 457 31.733 19.763 -19.418 1.00 0.00 H new ATOM 0 HB3 ALA A 457 30.468 20.117 -18.217 1.00 0.00 H new ATOM 637 N GLY A 458 31.254 20.446 -15.361 1.00 0.00 N ATOM 638 CA GLY A 458 30.918 21.180 -14.158 1.00 0.00 C ATOM 639 C GLY A 458 31.862 20.873 -13.001 1.00 0.00 C ATOM 640 O GLY A 458 31.465 20.924 -11.830 1.00 0.00 O ATOM 0 H GLY A 458 30.732 19.580 -15.493 1.00 0.00 H new ATOM 0 HA2 GLY A 458 30.944 22.249 -14.370 1.00 0.00 H new ATOM 0 HA3 GLY A 458 29.897 20.939 -13.863 1.00 0.00 H new ATOM 644 N CYS A 459 33.105 20.543 -13.323 1.00 0.00 N ATOM 645 CA CYS A 459 34.099 20.248 -12.311 1.00 0.00 C ATOM 646 C CYS A 459 35.445 20.822 -12.717 1.00 0.00 C ATOM 647 O CYS A 459 35.993 21.685 -12.025 1.00 0.00 O ATOM 648 CB CYS A 459 34.219 18.734 -12.094 1.00 0.00 C ATOM 649 SG CYS A 459 34.937 18.256 -10.480 1.00 0.00 S ATOM 0 H CYS A 459 33.446 20.474 -14.282 1.00 0.00 H new ATOM 0 HA CYS A 459 33.783 20.708 -11.375 1.00 0.00 H new ATOM 0 HB2 CYS A 459 33.229 18.287 -12.184 1.00 0.00 H new ATOM 0 HB3 CYS A 459 34.833 18.313 -12.890 1.00 0.00 H new ATOM 0 HG CYS A 459 34.399 17.143 -10.078 1.00 0.00 H new ATOM 654 N GLY A 460 35.972 20.349 -13.847 1.00 0.00 N ATOM 655 CA GLY A 460 37.266 20.809 -14.315 1.00 0.00 C ATOM 656 C GLY A 460 38.355 20.529 -13.306 1.00 0.00 C ATOM 657 O GLY A 460 39.124 21.420 -12.940 1.00 0.00 O ATOM 0 H GLY A 460 35.523 19.655 -14.445 1.00 0.00 H new ATOM 0 HA2 GLY A 460 37.508 20.318 -15.258 1.00 0.00 H new ATOM 0 HA3 GLY A 460 37.221 21.880 -14.515 1.00 0.00 H new ATOM 661 N PHE A 461 38.423 19.294 -12.854 1.00 0.00 N ATOM 662 CA PHE A 461 39.367 18.923 -11.825 1.00 0.00 C ATOM 663 C PHE A 461 40.395 17.930 -12.353 1.00 0.00 C ATOM 664 O PHE A 461 40.065 17.027 -13.123 1.00 0.00 O ATOM 665 CB PHE A 461 38.612 18.318 -10.643 1.00 0.00 C ATOM 666 CG PHE A 461 39.321 18.456 -9.336 1.00 0.00 C ATOM 667 CD1 PHE A 461 39.347 19.678 -8.689 1.00 0.00 C ATOM 668 CD2 PHE A 461 39.950 17.373 -8.749 1.00 0.00 C ATOM 669 CE1 PHE A 461 39.985 19.819 -7.482 1.00 0.00 C ATOM 670 CE2 PHE A 461 40.595 17.511 -7.538 1.00 0.00 C ATOM 671 CZ PHE A 461 40.610 18.738 -6.905 1.00 0.00 C ATOM 0 H PHE A 461 37.834 18.530 -13.185 1.00 0.00 H new ATOM 0 HA PHE A 461 39.901 19.817 -11.503 1.00 0.00 H new ATOM 0 HB2 PHE A 461 37.635 18.795 -10.567 1.00 0.00 H new ATOM 0 HB3 PHE A 461 38.437 17.260 -10.840 1.00 0.00 H new ATOM 0 HD1 PHE A 461 38.860 20.531 -9.138 1.00 0.00 H new ATOM 0 HD2 PHE A 461 39.936 16.412 -9.243 1.00 0.00 H new ATOM 0 HE1 PHE A 461 39.996 20.778 -6.986 1.00 0.00 H new ATOM 0 HE2 PHE A 461 41.087 16.662 -7.086 1.00 0.00 H new ATOM 0 HZ PHE A 461 41.113 18.849 -5.956 1.00 0.00 H new ATOM 681 N GLU A 462 41.642 18.113 -11.957 1.00 0.00 N ATOM 682 CA GLU A 462 42.702 17.194 -12.332 1.00 0.00 C ATOM 683 C GLU A 462 43.311 16.582 -11.087 1.00 0.00 C ATOM 684 O GLU A 462 43.522 17.274 -10.091 1.00 0.00 O ATOM 685 CB GLU A 462 43.810 17.886 -13.149 1.00 0.00 C ATOM 686 CG GLU A 462 43.364 18.483 -14.480 1.00 0.00 C ATOM 687 CD GLU A 462 42.576 19.765 -14.322 1.00 0.00 C ATOM 688 OE1 GLU A 462 43.128 20.748 -13.794 1.00 0.00 O ATOM 689 OE2 GLU A 462 41.406 19.806 -14.741 1.00 0.00 O ATOM 0 H GLU A 462 41.946 18.893 -11.374 1.00 0.00 H new ATOM 0 HA GLU A 462 42.256 16.421 -12.958 1.00 0.00 H new ATOM 0 HB2 GLU A 462 44.244 18.680 -12.541 1.00 0.00 H new ATOM 0 HB3 GLU A 462 44.602 17.162 -13.342 1.00 0.00 H new ATOM 0 HG2 GLU A 462 44.242 18.677 -15.097 1.00 0.00 H new ATOM 0 HG3 GLU A 462 42.755 17.753 -15.013 1.00 0.00 H new ATOM 696 N TRP A 463 43.572 15.304 -11.141 1.00 0.00 N ATOM 697 CA TRP A 463 44.180 14.597 -10.035 1.00 0.00 C ATOM 698 C TRP A 463 45.070 13.491 -10.561 1.00 0.00 C ATOM 699 O TRP A 463 44.938 13.078 -11.721 1.00 0.00 O ATOM 700 CB TRP A 463 43.109 14.053 -9.059 1.00 0.00 C ATOM 701 CG TRP A 463 41.938 13.353 -9.711 1.00 0.00 C ATOM 702 CD1 TRP A 463 40.979 13.918 -10.508 1.00 0.00 C ATOM 703 CD2 TRP A 463 41.583 11.969 -9.583 1.00 0.00 C ATOM 704 NE1 TRP A 463 40.065 12.971 -10.893 1.00 0.00 N ATOM 705 CE2 TRP A 463 40.409 11.769 -10.339 1.00 0.00 C ATOM 706 CE3 TRP A 463 42.143 10.879 -8.910 1.00 0.00 C ATOM 707 CZ2 TRP A 463 39.789 10.530 -10.437 1.00 0.00 C ATOM 708 CZ3 TRP A 463 41.524 9.648 -9.007 1.00 0.00 C ATOM 709 CH2 TRP A 463 40.357 9.484 -9.765 1.00 0.00 C ATOM 0 H TRP A 463 43.371 14.719 -11.952 1.00 0.00 H new ATOM 0 HA TRP A 463 44.797 15.295 -9.469 1.00 0.00 H new ATOM 0 HB2 TRP A 463 43.589 13.358 -8.370 1.00 0.00 H new ATOM 0 HB3 TRP A 463 42.729 14.883 -8.463 1.00 0.00 H new ATOM 0 HD1 TRP A 463 40.947 14.959 -10.793 1.00 0.00 H new ATOM 0 HE1 TRP A 463 39.259 13.136 -11.495 1.00 0.00 H new ATOM 0 HE3 TRP A 463 43.043 10.997 -8.325 1.00 0.00 H new ATOM 0 HZ2 TRP A 463 38.891 10.398 -11.023 1.00 0.00 H new ATOM 0 HZ3 TRP A 463 41.946 8.799 -8.491 1.00 0.00 H new ATOM 0 HH2 TRP A 463 39.896 8.509 -9.820 1.00 0.00 H new ATOM 720 N CYS A 464 45.993 13.032 -9.751 1.00 0.00 N ATOM 721 CA CYS A 464 46.899 12.006 -10.196 1.00 0.00 C ATOM 722 C CYS A 464 46.368 10.612 -9.918 1.00 0.00 C ATOM 723 O CYS A 464 45.334 10.432 -9.293 1.00 0.00 O ATOM 724 CB CYS A 464 48.302 12.206 -9.619 1.00 0.00 C ATOM 725 SG CYS A 464 48.362 13.049 -8.005 1.00 0.00 S ATOM 0 H CYS A 464 46.135 13.349 -8.792 1.00 0.00 H new ATOM 0 HA CYS A 464 46.977 12.100 -11.279 1.00 0.00 H new ATOM 0 HB2 CYS A 464 48.779 11.231 -9.520 1.00 0.00 H new ATOM 0 HB3 CYS A 464 48.893 12.779 -10.333 1.00 0.00 H new ATOM 0 HG CYS A 464 49.027 12.320 -7.159 1.00 0.00 H new ATOM 730 N TRP A 465 47.078 9.638 -10.415 1.00 0.00 N ATOM 731 CA TRP A 465 46.690 8.249 -10.274 1.00 0.00 C ATOM 732 C TRP A 465 47.074 7.717 -8.903 1.00 0.00 C ATOM 733 O TRP A 465 46.321 6.969 -8.277 1.00 0.00 O ATOM 734 CB TRP A 465 47.385 7.439 -11.357 1.00 0.00 C ATOM 735 CG TRP A 465 46.973 6.014 -11.453 1.00 0.00 C ATOM 736 CD1 TRP A 465 47.510 4.957 -10.778 1.00 0.00 C ATOM 737 CD2 TRP A 465 45.962 5.482 -12.304 1.00 0.00 C ATOM 738 NE1 TRP A 465 46.863 3.801 -11.138 1.00 0.00 N ATOM 739 CE2 TRP A 465 45.909 4.099 -12.077 1.00 0.00 C ATOM 740 CE3 TRP A 465 45.088 6.049 -13.230 1.00 0.00 C ATOM 741 CZ2 TRP A 465 45.012 3.271 -12.744 1.00 0.00 C ATOM 742 CZ3 TRP A 465 44.201 5.230 -13.894 1.00 0.00 C ATOM 743 CH2 TRP A 465 44.166 3.854 -13.646 1.00 0.00 C ATOM 0 H TRP A 465 47.946 9.778 -10.932 1.00 0.00 H new ATOM 0 HA TRP A 465 45.608 8.165 -10.376 1.00 0.00 H new ATOM 0 HB2 TRP A 465 47.202 7.918 -12.319 1.00 0.00 H new ATOM 0 HB3 TRP A 465 48.460 7.477 -11.182 1.00 0.00 H new ATOM 0 HD1 TRP A 465 48.321 5.020 -10.068 1.00 0.00 H new ATOM 0 HE1 TRP A 465 47.060 2.871 -10.767 1.00 0.00 H new ATOM 0 HE3 TRP A 465 45.106 7.111 -13.424 1.00 0.00 H new ATOM 0 HZ2 TRP A 465 44.985 2.208 -12.556 1.00 0.00 H new ATOM 0 HZ3 TRP A 465 43.522 5.657 -14.617 1.00 0.00 H new ATOM 0 HH2 TRP A 465 43.456 3.239 -14.178 1.00 0.00 H new ATOM 754 N VAL A 466 48.252 8.100 -8.444 1.00 0.00 N ATOM 755 CA VAL A 466 48.762 7.622 -7.174 1.00 0.00 C ATOM 756 C VAL A 466 48.056 8.306 -6.008 1.00 0.00 C ATOM 757 O VAL A 466 47.745 7.671 -4.999 1.00 0.00 O ATOM 758 CB VAL A 466 50.277 7.859 -7.061 1.00 0.00 C ATOM 759 CG1 VAL A 466 50.867 7.094 -5.891 1.00 0.00 C ATOM 760 CG2 VAL A 466 50.975 7.495 -8.360 1.00 0.00 C ATOM 0 H VAL A 466 48.874 8.743 -8.934 1.00 0.00 H new ATOM 0 HA VAL A 466 48.566 6.551 -7.130 1.00 0.00 H new ATOM 0 HB VAL A 466 50.439 8.921 -6.875 1.00 0.00 H new ATOM 0 HG11 VAL A 466 51.939 7.282 -5.837 1.00 0.00 H new ATOM 0 HG12 VAL A 466 50.394 7.423 -4.966 1.00 0.00 H new ATOM 0 HG13 VAL A 466 50.692 6.027 -6.029 1.00 0.00 H new ATOM 0 HG21 VAL A 466 52.046 7.670 -8.259 1.00 0.00 H new ATOM 0 HG22 VAL A 466 50.799 6.443 -8.585 1.00 0.00 H new ATOM 0 HG23 VAL A 466 50.582 8.110 -9.169 1.00 0.00 H new ATOM 770 N CYS A 467 47.802 9.593 -6.151 1.00 0.00 N ATOM 771 CA CYS A 467 47.146 10.351 -5.110 1.00 0.00 C ATOM 772 C CYS A 467 45.664 10.506 -5.424 1.00 0.00 C ATOM 773 O CYS A 467 45.304 11.051 -6.448 1.00 0.00 O ATOM 774 CB CYS A 467 47.782 11.734 -4.981 1.00 0.00 C ATOM 775 SG CYS A 467 49.613 11.731 -4.856 1.00 0.00 S ATOM 0 H CYS A 467 48.042 10.134 -6.982 1.00 0.00 H new ATOM 0 HA CYS A 467 47.261 9.812 -4.170 1.00 0.00 H new ATOM 0 HB2 CYS A 467 47.492 12.334 -5.844 1.00 0.00 H new ATOM 0 HB3 CYS A 467 47.372 12.226 -4.099 1.00 0.00 H new ATOM 0 HG CYS A 467 50.125 11.380 -5.998 1.00 0.00 H new ATOM 780 N GLN A 468 44.821 10.025 -4.536 1.00 0.00 N ATOM 781 CA GLN A 468 43.381 10.179 -4.696 1.00 0.00 C ATOM 782 C GLN A 468 42.977 11.578 -4.269 1.00 0.00 C ATOM 783 O GLN A 468 41.827 11.991 -4.426 1.00 0.00 O ATOM 784 CB GLN A 468 42.604 9.137 -3.874 1.00 0.00 C ATOM 785 CG GLN A 468 42.701 7.709 -4.403 1.00 0.00 C ATOM 786 CD GLN A 468 44.062 7.065 -4.188 1.00 0.00 C ATOM 787 OE1 GLN A 468 44.502 6.238 -4.991 1.00 0.00 O ATOM 788 NE2 GLN A 468 44.722 7.410 -3.094 1.00 0.00 N ATOM 0 H GLN A 468 45.102 9.523 -3.694 1.00 0.00 H new ATOM 0 HA GLN A 468 43.135 10.022 -5.746 1.00 0.00 H new ATOM 0 HB2 GLN A 468 42.971 9.156 -2.848 1.00 0.00 H new ATOM 0 HB3 GLN A 468 41.554 9.428 -3.842 1.00 0.00 H new ATOM 0 HG2 GLN A 468 41.940 7.099 -3.916 1.00 0.00 H new ATOM 0 HG3 GLN A 468 42.475 7.710 -5.469 1.00 0.00 H new ATOM 0 HE21 GLN A 468 44.325 8.098 -2.454 1.00 0.00 H new ATOM 0 HE22 GLN A 468 45.628 6.988 -2.891 1.00 0.00 H new ATOM 797 N THR A 469 43.928 12.287 -3.699 1.00 0.00 N ATOM 798 CA THR A 469 43.736 13.648 -3.278 1.00 0.00 C ATOM 799 C THR A 469 44.136 14.581 -4.427 1.00 0.00 C ATOM 800 O THR A 469 44.792 14.149 -5.371 1.00 0.00 O ATOM 801 CB THR A 469 44.588 13.944 -2.016 1.00 0.00 C ATOM 802 OG1 THR A 469 44.355 12.915 -1.041 1.00 0.00 O ATOM 803 CG2 THR A 469 44.233 15.290 -1.400 1.00 0.00 C ATOM 0 H THR A 469 44.864 11.926 -3.515 1.00 0.00 H new ATOM 0 HA THR A 469 42.689 13.812 -3.024 1.00 0.00 H new ATOM 0 HB THR A 469 45.636 13.969 -2.315 1.00 0.00 H new ATOM 0 HG1 THR A 469 44.892 13.095 -0.241 1.00 0.00 H new ATOM 0 HG21 THR A 469 44.851 15.461 -0.519 1.00 0.00 H new ATOM 0 HG22 THR A 469 44.412 16.082 -2.128 1.00 0.00 H new ATOM 0 HG23 THR A 469 43.182 15.292 -1.112 1.00 0.00 H new ATOM 811 N GLU A 470 43.725 15.838 -4.350 1.00 0.00 N ATOM 812 CA GLU A 470 44.023 16.812 -5.391 1.00 0.00 C ATOM 813 C GLU A 470 45.523 16.926 -5.668 1.00 0.00 C ATOM 814 O GLU A 470 46.362 16.628 -4.799 1.00 0.00 O ATOM 815 CB GLU A 470 43.445 18.165 -5.012 1.00 0.00 C ATOM 816 CG GLU A 470 43.972 18.716 -3.706 1.00 0.00 C ATOM 817 CD GLU A 470 43.211 19.931 -3.256 1.00 0.00 C ATOM 818 OE1 GLU A 470 42.002 19.806 -2.984 1.00 0.00 O ATOM 819 OE2 GLU A 470 43.816 21.014 -3.152 1.00 0.00 O ATOM 0 H GLU A 470 43.180 16.210 -3.572 1.00 0.00 H new ATOM 0 HA GLU A 470 43.557 16.463 -6.313 1.00 0.00 H new ATOM 0 HB2 GLU A 470 43.662 18.877 -5.808 1.00 0.00 H new ATOM 0 HB3 GLU A 470 42.360 18.080 -4.947 1.00 0.00 H new ATOM 0 HG2 GLU A 470 43.911 17.946 -2.937 1.00 0.00 H new ATOM 0 HG3 GLU A 470 45.026 18.970 -3.819 1.00 0.00 H new ATOM 826 N TRP A 471 45.838 17.369 -6.876 1.00 0.00 N ATOM 827 CA TRP A 471 47.206 17.499 -7.348 1.00 0.00 C ATOM 828 C TRP A 471 48.082 18.284 -6.371 1.00 0.00 C ATOM 829 O TRP A 471 47.626 19.228 -5.720 1.00 0.00 O ATOM 830 CB TRP A 471 47.231 18.176 -8.735 1.00 0.00 C ATOM 831 CG TRP A 471 46.914 19.650 -8.709 1.00 0.00 C ATOM 832 CD1 TRP A 471 47.812 20.678 -8.776 1.00 0.00 C ATOM 833 CD2 TRP A 471 45.617 20.261 -8.605 1.00 0.00 C ATOM 834 NE1 TRP A 471 47.161 21.882 -8.718 1.00 0.00 N ATOM 835 CE2 TRP A 471 45.813 21.655 -8.613 1.00 0.00 C ATOM 836 CE3 TRP A 471 44.314 19.768 -8.506 1.00 0.00 C ATOM 837 CZ2 TRP A 471 44.755 22.555 -8.526 1.00 0.00 C ATOM 838 CZ3 TRP A 471 43.269 20.663 -8.420 1.00 0.00 C ATOM 839 CH2 TRP A 471 43.495 22.043 -8.430 1.00 0.00 C ATOM 0 H TRP A 471 45.140 17.652 -7.564 1.00 0.00 H new ATOM 0 HA TRP A 471 47.617 16.492 -7.424 1.00 0.00 H new ATOM 0 HB2 TRP A 471 48.217 18.036 -9.178 1.00 0.00 H new ATOM 0 HB3 TRP A 471 46.515 17.673 -9.385 1.00 0.00 H new ATOM 0 HD1 TRP A 471 48.882 20.558 -8.862 1.00 0.00 H new ATOM 0 HE1 TRP A 471 47.607 22.799 -8.748 1.00 0.00 H new ATOM 0 HE3 TRP A 471 44.128 18.704 -8.497 1.00 0.00 H new ATOM 0 HZ2 TRP A 471 44.926 23.621 -8.534 1.00 0.00 H new ATOM 0 HZ3 TRP A 471 42.258 20.292 -8.344 1.00 0.00 H new ATOM 0 HH2 TRP A 471 42.654 22.717 -8.360 1.00 0.00 H new ATOM 850 N THR A 472 49.319 17.874 -6.261 1.00 0.00 N ATOM 851 CA THR A 472 50.275 18.559 -5.437 1.00 0.00 C ATOM 852 C THR A 472 51.409 19.041 -6.331 1.00 0.00 C ATOM 853 O THR A 472 51.798 18.346 -7.261 1.00 0.00 O ATOM 854 CB THR A 472 50.825 17.628 -4.335 1.00 0.00 C ATOM 855 OG1 THR A 472 49.732 16.957 -3.685 1.00 0.00 O ATOM 856 CG2 THR A 472 51.612 18.418 -3.297 1.00 0.00 C ATOM 0 H THR A 472 49.690 17.055 -6.742 1.00 0.00 H new ATOM 0 HA THR A 472 49.794 19.403 -4.943 1.00 0.00 H new ATOM 0 HB THR A 472 51.491 16.901 -4.801 1.00 0.00 H new ATOM 0 HG1 THR A 472 50.081 16.365 -2.987 1.00 0.00 H new ATOM 0 HG21 THR A 472 51.989 17.739 -2.532 1.00 0.00 H new ATOM 0 HG22 THR A 472 52.450 18.920 -3.781 1.00 0.00 H new ATOM 0 HG23 THR A 472 50.961 19.160 -2.835 1.00 0.00 H new ATOM 864 N ARG A 473 51.924 20.227 -6.071 1.00 0.00 N ATOM 865 CA ARG A 473 52.976 20.790 -6.912 1.00 0.00 C ATOM 866 C ARG A 473 54.287 20.010 -6.766 1.00 0.00 C ATOM 867 O ARG A 473 55.175 20.111 -7.610 1.00 0.00 O ATOM 868 CB ARG A 473 53.180 22.276 -6.604 1.00 0.00 C ATOM 869 CG ARG A 473 53.865 22.547 -5.281 1.00 0.00 C ATOM 870 CD ARG A 473 53.712 23.998 -4.864 1.00 0.00 C ATOM 871 NE ARG A 473 54.139 24.932 -5.908 1.00 0.00 N ATOM 872 CZ ARG A 473 53.751 26.208 -5.973 1.00 0.00 C ATOM 873 NH1 ARG A 473 52.920 26.697 -5.059 1.00 0.00 N ATOM 874 NH2 ARG A 473 54.185 26.989 -6.953 1.00 0.00 N ATOM 0 H ARG A 473 51.638 20.820 -5.292 1.00 0.00 H new ATOM 0 HA ARG A 473 52.657 20.700 -7.950 1.00 0.00 H new ATOM 0 HB2 ARG A 473 53.769 22.724 -7.404 1.00 0.00 H new ATOM 0 HB3 ARG A 473 52.210 22.773 -6.607 1.00 0.00 H new ATOM 0 HG2 ARG A 473 53.443 21.900 -4.512 1.00 0.00 H new ATOM 0 HG3 ARG A 473 54.924 22.300 -5.360 1.00 0.00 H new ATOM 0 HD2 ARG A 473 52.669 24.192 -4.613 1.00 0.00 H new ATOM 0 HD3 ARG A 473 54.296 24.176 -3.961 1.00 0.00 H new ATOM 0 HE ARG A 473 54.772 24.587 -6.630 1.00 0.00 H new ATOM 0 HH11 ARG A 473 52.578 26.098 -4.308 1.00 0.00 H new ATOM 0 HH12 ARG A 473 52.624 27.672 -5.109 1.00 0.00 H new ATOM 0 HH21 ARG A 473 54.818 26.616 -7.661 1.00 0.00 H new ATOM 0 HH22 ARG A 473 53.886 27.963 -6.999 1.00 0.00 H new ATOM 888 N ASP A 474 54.396 19.232 -5.699 1.00 0.00 N ATOM 889 CA ASP A 474 55.567 18.389 -5.489 1.00 0.00 C ATOM 890 C ASP A 474 55.457 17.106 -6.295 1.00 0.00 C ATOM 891 O ASP A 474 56.432 16.664 -6.903 1.00 0.00 O ATOM 892 CB ASP A 474 55.772 18.072 -4.008 1.00 0.00 C ATOM 893 CG ASP A 474 56.710 19.050 -3.333 1.00 0.00 C ATOM 894 OD1 ASP A 474 56.324 20.217 -3.143 1.00 0.00 O ATOM 895 OD2 ASP A 474 57.844 18.650 -2.977 1.00 0.00 O ATOM 0 H ASP A 474 53.690 19.166 -4.966 1.00 0.00 H new ATOM 0 HA ASP A 474 56.438 18.946 -5.835 1.00 0.00 H new ATOM 0 HB2 ASP A 474 54.808 18.087 -3.499 1.00 0.00 H new ATOM 0 HB3 ASP A 474 56.170 17.062 -3.907 1.00 0.00 H new ATOM 900 N CYS A 475 54.257 16.518 -6.323 1.00 0.00 N ATOM 901 CA CYS A 475 54.029 15.300 -7.091 1.00 0.00 C ATOM 902 C CYS A 475 53.762 15.643 -8.550 1.00 0.00 C ATOM 903 O CYS A 475 53.601 14.763 -9.407 1.00 0.00 O ATOM 904 CB CYS A 475 52.889 14.465 -6.481 1.00 0.00 C ATOM 905 SG CYS A 475 51.199 15.160 -6.619 1.00 0.00 S ATOM 0 H CYS A 475 53.437 16.866 -5.825 1.00 0.00 H new ATOM 0 HA CYS A 475 54.929 14.686 -7.049 1.00 0.00 H new ATOM 0 HB2 CYS A 475 52.894 13.484 -6.956 1.00 0.00 H new ATOM 0 HB3 CYS A 475 53.108 14.309 -5.425 1.00 0.00 H new ATOM 0 HG CYS A 475 50.368 14.217 -6.953 1.00 0.00 H new ATOM 910 N MET A 476 53.729 16.932 -8.817 1.00 0.00 N ATOM 911 CA MET A 476 53.534 17.460 -10.144 1.00 0.00 C ATOM 912 C MET A 476 54.713 17.111 -11.033 1.00 0.00 C ATOM 913 O MET A 476 55.842 17.525 -10.776 1.00 0.00 O ATOM 914 CB MET A 476 53.343 18.977 -10.073 1.00 0.00 C ATOM 915 CG MET A 476 53.207 19.670 -11.416 1.00 0.00 C ATOM 916 SD MET A 476 52.901 21.440 -11.245 1.00 0.00 S ATOM 917 CE MET A 476 51.328 21.438 -10.384 1.00 0.00 C ATOM 0 H MET A 476 53.839 17.652 -8.103 1.00 0.00 H new ATOM 0 HA MET A 476 52.640 17.012 -10.577 1.00 0.00 H new ATOM 0 HB2 MET A 476 52.453 19.189 -9.480 1.00 0.00 H new ATOM 0 HB3 MET A 476 54.190 19.410 -9.542 1.00 0.00 H new ATOM 0 HG2 MET A 476 54.117 19.515 -11.996 1.00 0.00 H new ATOM 0 HG3 MET A 476 52.390 19.215 -11.976 1.00 0.00 H new ATOM 0 HE1 MET A 476 50.625 22.086 -10.908 1.00 0.00 H new ATOM 0 HE2 MET A 476 50.932 20.423 -10.352 1.00 0.00 H new ATOM 0 HE3 MET A 476 51.469 21.804 -9.367 1.00 0.00 H new ATOM 927 N GLY A 477 54.447 16.339 -12.063 1.00 0.00 N ATOM 928 CA GLY A 477 55.488 15.922 -12.964 1.00 0.00 C ATOM 929 C GLY A 477 55.939 14.508 -12.681 1.00 0.00 C ATOM 930 O GLY A 477 56.391 13.801 -13.578 1.00 0.00 O ATOM 0 H GLY A 477 53.517 15.989 -12.294 1.00 0.00 H new ATOM 0 HA2 GLY A 477 55.129 15.991 -13.991 1.00 0.00 H new ATOM 0 HA3 GLY A 477 56.338 16.599 -12.877 1.00 0.00 H new ATOM 934 N ALA A 478 55.792 14.088 -11.434 1.00 0.00 N ATOM 935 CA ALA A 478 56.203 12.758 -11.019 1.00 0.00 C ATOM 936 C ALA A 478 55.127 11.722 -11.329 1.00 0.00 C ATOM 937 O ALA A 478 55.423 10.542 -11.517 1.00 0.00 O ATOM 938 CB ALA A 478 56.533 12.748 -9.535 1.00 0.00 C ATOM 0 H ALA A 478 55.388 14.654 -10.688 1.00 0.00 H new ATOM 0 HA ALA A 478 57.097 12.492 -11.584 1.00 0.00 H new ATOM 0 HB1 ALA A 478 56.840 11.745 -9.237 1.00 0.00 H new ATOM 0 HB2 ALA A 478 57.344 13.449 -9.338 1.00 0.00 H new ATOM 0 HB3 ALA A 478 55.652 13.043 -8.964 1.00 0.00 H new ATOM 944 N HIS A 479 53.879 12.161 -11.371 1.00 0.00 N ATOM 945 CA HIS A 479 52.781 11.253 -11.666 1.00 0.00 C ATOM 946 C HIS A 479 52.433 11.266 -13.137 1.00 0.00 C ATOM 947 O HIS A 479 52.616 10.270 -13.828 1.00 0.00 O ATOM 948 CB HIS A 479 51.547 11.587 -10.845 1.00 0.00 C ATOM 949 CG HIS A 479 51.733 11.446 -9.372 1.00 0.00 C ATOM 950 ND1 HIS A 479 52.160 10.304 -8.751 1.00 0.00 N ATOM 951 CD2 HIS A 479 51.514 12.334 -8.399 1.00 0.00 C ATOM 952 CE1 HIS A 479 52.177 10.533 -7.434 1.00 0.00 C ATOM 953 NE2 HIS A 479 51.785 11.757 -7.166 1.00 0.00 N ATOM 0 H HIS A 479 53.602 13.129 -11.207 1.00 0.00 H new ATOM 0 HA HIS A 479 53.119 10.252 -11.396 1.00 0.00 H new ATOM 0 HB2 HIS A 479 51.245 12.611 -11.065 1.00 0.00 H new ATOM 0 HB3 HIS A 479 50.729 10.939 -11.160 1.00 0.00 H new ATOM 0 HD2 HIS A 479 51.177 13.349 -8.549 1.00 0.00 H new ATOM 0 HE1 HIS A 479 52.473 9.808 -6.690 1.00 0.00 H new ATOM 0 HE2 HIS A 479 51.698 12.191 -6.247 1.00 0.00 H new ATOM 961 N TRP A 480 51.920 12.391 -13.616 1.00 0.00 N ATOM 962 CA TRP A 480 51.546 12.503 -15.011 1.00 0.00 C ATOM 963 C TRP A 480 52.750 12.356 -15.920 1.00 0.00 C ATOM 964 O TRP A 480 53.621 13.225 -15.963 1.00 0.00 O ATOM 965 CB TRP A 480 50.767 13.794 -15.311 1.00 0.00 C ATOM 966 CG TRP A 480 51.071 14.963 -14.424 1.00 0.00 C ATOM 967 CD1 TRP A 480 51.940 15.982 -14.677 1.00 0.00 C ATOM 968 CD2 TRP A 480 50.475 15.247 -13.151 1.00 0.00 C ATOM 969 NE1 TRP A 480 51.918 16.885 -13.643 1.00 0.00 N ATOM 970 CE2 TRP A 480 51.028 16.454 -12.693 1.00 0.00 C ATOM 971 CE3 TRP A 480 49.526 14.594 -12.356 1.00 0.00 C ATOM 972 CZ2 TRP A 480 50.659 17.026 -11.474 1.00 0.00 C ATOM 973 CZ3 TRP A 480 49.167 15.165 -11.152 1.00 0.00 C ATOM 974 CH2 TRP A 480 49.731 16.367 -10.724 1.00 0.00 C ATOM 0 H TRP A 480 51.756 13.231 -13.061 1.00 0.00 H new ATOM 0 HA TRP A 480 50.868 11.676 -15.220 1.00 0.00 H new ATOM 0 HB2 TRP A 480 50.966 14.084 -16.343 1.00 0.00 H new ATOM 0 HB3 TRP A 480 49.701 13.577 -15.241 1.00 0.00 H new ATOM 0 HD1 TRP A 480 52.555 16.067 -15.561 1.00 0.00 H new ATOM 0 HE1 TRP A 480 52.474 17.739 -13.590 1.00 0.00 H new ATOM 0 HE3 TRP A 480 49.084 13.663 -12.678 1.00 0.00 H new ATOM 0 HZ2 TRP A 480 51.093 17.956 -11.138 1.00 0.00 H new ATOM 0 HZ3 TRP A 480 48.435 14.672 -10.529 1.00 0.00 H new ATOM 0 HH2 TRP A 480 49.425 16.785 -9.776 1.00 0.00 H new ATOM 985 N PHE A 481 52.795 11.218 -16.620 1.00 0.00 N ATOM 986 CA PHE A 481 53.875 10.874 -17.544 1.00 0.00 C ATOM 987 C PHE A 481 55.171 10.589 -16.787 1.00 0.00 C ATOM 988 O PHE A 481 56.262 10.601 -17.367 1.00 0.00 O ATOM 989 CB PHE A 481 54.097 11.973 -18.591 1.00 0.00 C ATOM 990 CG PHE A 481 52.868 12.338 -19.380 1.00 0.00 C ATOM 991 CD1 PHE A 481 52.193 11.382 -20.122 1.00 0.00 C ATOM 992 CD2 PHE A 481 52.387 13.637 -19.377 1.00 0.00 C ATOM 993 CE1 PHE A 481 51.067 11.715 -20.845 1.00 0.00 C ATOM 994 CE2 PHE A 481 51.262 13.976 -20.098 1.00 0.00 C ATOM 995 CZ PHE A 481 50.601 13.014 -20.835 1.00 0.00 C ATOM 0 H PHE A 481 52.071 10.502 -16.558 1.00 0.00 H new ATOM 0 HA PHE A 481 53.574 9.968 -18.071 1.00 0.00 H new ATOM 0 HB2 PHE A 481 54.470 12.866 -18.089 1.00 0.00 H new ATOM 0 HB3 PHE A 481 54.874 11.648 -19.282 1.00 0.00 H new ATOM 0 HD1 PHE A 481 52.553 10.364 -20.134 1.00 0.00 H new ATOM 0 HD2 PHE A 481 52.900 14.394 -18.802 1.00 0.00 H new ATOM 0 HE1 PHE A 481 50.550 10.960 -21.419 1.00 0.00 H new ATOM 0 HE2 PHE A 481 50.898 14.993 -20.086 1.00 0.00 H new ATOM 0 HZ PHE A 481 49.721 13.277 -21.403 1.00 0.00 H new ATOM 1005 N GLY A 482 55.043 10.312 -15.500 1.00 0.00 N ATOM 1006 CA GLY A 482 56.196 10.014 -14.687 1.00 0.00 C ATOM 1007 C GLY A 482 56.510 8.539 -14.687 1.00 0.00 C ATOM 1008 O GLY A 482 57.696 8.176 -14.564 1.00 0.00 O ATOM 1009 OXT GLY A 482 55.566 7.732 -14.822 1.00 0.00 O ATOM 0 H GLY A 482 54.153 10.289 -15.003 1.00 0.00 H new ATOM 0 HA2 GLY A 482 57.057 10.570 -15.058 1.00 0.00 H new ATOM 0 HA3 GLY A 482 56.017 10.348 -13.665 1.00 0.00 H new