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 117:sc= -1.26! USER MOD Set 1.2: A 467 CYS SG : rot 66:sc= 1.78 USER MOD Set 1.3: A 475 CYS SG : rot -174:sc= -0.219 USER MOD Set 1.4: A 479 HIS : no HE2:sc= -7.73! C(o=-7.4!,f=-11!) USER MOD Set 2.1: A 436 CYS SG : rot -157:sc= 1.13 USER MOD Set 2.2: A 439 CYS SG : rot 129:sc= 0.151! USER MOD Set 2.3: A 441 THR OG1 : rot 145:sc= -0.172 USER MOD Set 2.4: A 454 CYS SG : rot 151:sc= 0.414 USER MOD Set 2.5: A 459 CYS SG : rot -153:sc= -0.617 USER MOD Single : A 425 SER OG : rot 180:sc= 0 USER MOD Single : A 426 ASN : amide:sc= -1.88 X(o=-1.9,f=-1.8!) USER MOD Single : A 432 SER OG : rot 180:sc= 0 USER MOD Single : A 433 THR OG1 : rot 180:sc= 0 USER MOD Single : A 434 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 438 LYS NZ :NH3+ 165:sc= -0.0362 (180deg=-0.266) USER MOD Single : A 443 THR OG1 : rot 180:sc= 0 USER MOD Single : A 449 CYS SG : rot 180:sc= 0.00569 USER MOD Single : A 450 MET CE :methyl 136:sc= -0.111 (180deg=-2!) USER MOD Single : A 451 HIS : no HE2:sc= -0.162 K(o=-0.16,f=-3.1) USER MOD Single : A 452 MET CE :methyl -137:sc= -2.18! (180deg=-5.06!) USER MOD Single : A 455 THR OG1 : rot -24:sc= 1.09 USER MOD Single : A 468 GLN : amide:sc= 0 K(o=0,f=-0.7) USER MOD Single : A 469 THR OG1 : rot 180:sc= 0.153 USER MOD Single : A 472 THR OG1 : rot 180:sc= -0.0459 USER MOD Single : A 476 MET CE :methyl 164:sc= -0.0596 (180deg=-0.427) USER MOD ----------------------------------------------------------------- ATOM 31 N GLU A 418 11.884 -3.095 -2.291 1.00 0.00 N ATOM 32 CA GLU A 418 12.998 -3.713 -1.599 1.00 0.00 C ATOM 33 C GLU A 418 13.510 -4.919 -2.376 1.00 0.00 C ATOM 34 O GLU A 418 12.749 -5.831 -2.706 1.00 0.00 O ATOM 35 CB GLU A 418 12.594 -4.108 -0.170 1.00 0.00 C ATOM 36 CG GLU A 418 11.291 -4.895 -0.082 1.00 0.00 C ATOM 37 CD GLU A 418 10.893 -5.202 1.343 1.00 0.00 C ATOM 38 OE1 GLU A 418 10.638 -4.250 2.109 1.00 0.00 O ATOM 39 OE2 GLU A 418 10.830 -6.396 1.709 1.00 0.00 O ATOM 0 HA GLU A 418 13.808 -2.987 -1.532 1.00 0.00 H new ATOM 0 HB2 GLU A 418 13.395 -4.703 0.270 1.00 0.00 H new ATOM 0 HB3 GLU A 418 12.500 -3.204 0.432 1.00 0.00 H new ATOM 0 HG2 GLU A 418 10.495 -4.327 -0.564 1.00 0.00 H new ATOM 0 HG3 GLU A 418 11.396 -5.828 -0.635 1.00 0.00 H new ATOM 46 N ALA A 419 14.788 -4.912 -2.680 1.00 0.00 N ATOM 47 CA ALA A 419 15.404 -5.988 -3.431 1.00 0.00 C ATOM 48 C ALA A 419 16.620 -6.518 -2.689 1.00 0.00 C ATOM 49 O ALA A 419 16.860 -6.147 -1.541 1.00 0.00 O ATOM 50 CB ALA A 419 15.791 -5.503 -4.821 1.00 0.00 C ATOM 0 H ALA A 419 15.430 -4.164 -2.416 1.00 0.00 H new ATOM 0 HA ALA A 419 14.686 -6.801 -3.537 1.00 0.00 H new ATOM 0 HB1 ALA A 419 16.253 -6.320 -5.376 1.00 0.00 H new ATOM 0 HB2 ALA A 419 14.900 -5.164 -5.349 1.00 0.00 H new ATOM 0 HB3 ALA A 419 16.498 -4.678 -4.735 1.00 0.00 H new ATOM 56 N ARG A 420 17.378 -7.388 -3.335 1.00 0.00 N ATOM 57 CA ARG A 420 18.561 -7.959 -2.719 1.00 0.00 C ATOM 58 C ARG A 420 19.687 -6.934 -2.663 1.00 0.00 C ATOM 59 O ARG A 420 20.257 -6.556 -3.694 1.00 0.00 O ATOM 60 CB ARG A 420 19.011 -9.215 -3.474 1.00 0.00 C ATOM 61 CG ARG A 420 20.131 -9.992 -2.783 1.00 0.00 C ATOM 62 CD ARG A 420 19.783 -10.283 -1.328 1.00 0.00 C ATOM 63 NE ARG A 420 18.434 -10.831 -1.186 1.00 0.00 N ATOM 64 CZ ARG A 420 17.631 -10.593 -0.149 1.00 0.00 C ATOM 65 NH1 ARG A 420 18.062 -9.869 0.881 1.00 0.00 N ATOM 66 NH2 ARG A 420 16.400 -11.085 -0.144 1.00 0.00 N ATOM 0 H ARG A 420 17.195 -7.713 -4.284 1.00 0.00 H new ATOM 0 HA ARG A 420 18.309 -8.245 -1.698 1.00 0.00 H new ATOM 0 HB2 ARG A 420 18.153 -9.874 -3.604 1.00 0.00 H new ATOM 0 HB3 ARG A 420 19.345 -8.926 -4.471 1.00 0.00 H new ATOM 0 HG2 ARG A 420 20.307 -10.929 -3.312 1.00 0.00 H new ATOM 0 HG3 ARG A 420 21.057 -9.420 -2.831 1.00 0.00 H new ATOM 0 HD2 ARG A 420 20.506 -10.988 -0.916 1.00 0.00 H new ATOM 0 HD3 ARG A 420 19.865 -9.366 -0.745 1.00 0.00 H new ATOM 0 HE ARG A 420 18.085 -11.435 -1.930 1.00 0.00 H new ATOM 0 HH11 ARG A 420 19.010 -9.494 0.879 1.00 0.00 H new ATOM 0 HH12 ARG A 420 17.444 -9.689 1.672 1.00 0.00 H new ATOM 0 HH21 ARG A 420 16.071 -11.643 -0.932 1.00 0.00 H new ATOM 0 HH22 ARG A 420 15.782 -10.905 0.647 1.00 0.00 H new ATOM 80 N TRP A 421 19.992 -6.481 -1.459 1.00 0.00 N ATOM 81 CA TRP A 421 21.036 -5.498 -1.249 1.00 0.00 C ATOM 82 C TRP A 421 22.410 -6.096 -1.510 1.00 0.00 C ATOM 83 O TRP A 421 22.738 -7.180 -1.013 1.00 0.00 O ATOM 84 CB TRP A 421 20.961 -4.935 0.172 1.00 0.00 C ATOM 85 CG TRP A 421 19.689 -4.197 0.450 1.00 0.00 C ATOM 86 CD1 TRP A 421 19.425 -2.890 0.166 1.00 0.00 C ATOM 87 CD2 TRP A 421 18.506 -4.720 1.068 1.00 0.00 C ATOM 88 NE1 TRP A 421 18.154 -2.567 0.567 1.00 0.00 N ATOM 89 CE2 TRP A 421 17.567 -3.672 1.123 1.00 0.00 C ATOM 90 CE3 TRP A 421 18.147 -5.971 1.578 1.00 0.00 C ATOM 91 CZ2 TRP A 421 16.296 -3.836 1.667 1.00 0.00 C ATOM 92 CZ3 TRP A 421 16.886 -6.133 2.117 1.00 0.00 C ATOM 93 CH2 TRP A 421 15.973 -5.071 2.158 1.00 0.00 C ATOM 0 H TRP A 421 19.524 -6.784 -0.605 1.00 0.00 H new ATOM 0 HA TRP A 421 20.881 -4.684 -1.957 1.00 0.00 H new ATOM 0 HB2 TRP A 421 21.062 -5.753 0.885 1.00 0.00 H new ATOM 0 HB3 TRP A 421 21.805 -4.265 0.335 1.00 0.00 H new ATOM 0 HD1 TRP A 421 20.117 -2.208 -0.306 1.00 0.00 H new ATOM 0 HE1 TRP A 421 17.716 -1.651 0.467 1.00 0.00 H new ATOM 0 HE3 TRP A 421 18.843 -6.796 1.551 1.00 0.00 H new ATOM 0 HZ2 TRP A 421 15.591 -3.018 1.700 1.00 0.00 H new ATOM 0 HZ3 TRP A 421 16.598 -7.095 2.514 1.00 0.00 H new ATOM 0 HH2 TRP A 421 14.994 -5.231 2.586 1.00 0.00 H new ATOM 104 N ASP A 422 23.198 -5.395 -2.292 1.00 0.00 N ATOM 105 CA ASP A 422 24.541 -5.837 -2.637 1.00 0.00 C ATOM 106 C ASP A 422 25.567 -4.879 -2.061 1.00 0.00 C ATOM 107 O ASP A 422 25.211 -3.806 -1.562 1.00 0.00 O ATOM 108 CB ASP A 422 24.707 -5.917 -4.160 1.00 0.00 C ATOM 109 CG ASP A 422 24.723 -4.551 -4.822 1.00 0.00 C ATOM 110 OD1 ASP A 422 23.663 -3.880 -4.846 1.00 0.00 O ATOM 111 OD2 ASP A 422 25.786 -4.137 -5.317 1.00 0.00 O ATOM 0 H ASP A 422 22.932 -4.503 -2.709 1.00 0.00 H new ATOM 0 HA ASP A 422 24.697 -6.830 -2.214 1.00 0.00 H new ATOM 0 HB2 ASP A 422 25.635 -6.440 -4.393 1.00 0.00 H new ATOM 0 HB3 ASP A 422 23.894 -6.509 -4.579 1.00 0.00 H new ATOM 116 N GLU A 423 26.827 -5.254 -2.126 1.00 0.00 N ATOM 117 CA GLU A 423 27.892 -4.411 -1.622 1.00 0.00 C ATOM 118 C GLU A 423 28.319 -3.410 -2.686 1.00 0.00 C ATOM 119 O GLU A 423 29.038 -3.754 -3.624 1.00 0.00 O ATOM 120 CB GLU A 423 29.087 -5.253 -1.182 1.00 0.00 C ATOM 121 CG GLU A 423 28.749 -6.318 -0.155 1.00 0.00 C ATOM 122 CD GLU A 423 29.970 -7.068 0.318 1.00 0.00 C ATOM 123 OE1 GLU A 423 30.532 -7.858 -0.473 1.00 0.00 O ATOM 124 OE2 GLU A 423 30.377 -6.873 1.482 1.00 0.00 O ATOM 0 H GLU A 423 27.140 -6.139 -2.524 1.00 0.00 H new ATOM 0 HA GLU A 423 27.517 -3.867 -0.755 1.00 0.00 H new ATOM 0 HB2 GLU A 423 29.522 -5.733 -2.058 1.00 0.00 H new ATOM 0 HB3 GLU A 423 29.850 -4.594 -0.768 1.00 0.00 H new ATOM 0 HG2 GLU A 423 28.258 -5.852 0.700 1.00 0.00 H new ATOM 0 HG3 GLU A 423 28.038 -7.022 -0.586 1.00 0.00 H new ATOM 131 N ALA A 424 27.859 -2.183 -2.545 1.00 0.00 N ATOM 132 CA ALA A 424 28.179 -1.135 -3.496 1.00 0.00 C ATOM 133 C ALA A 424 29.086 -0.091 -2.857 1.00 0.00 C ATOM 134 O ALA A 424 29.311 -0.120 -1.642 1.00 0.00 O ATOM 135 CB ALA A 424 26.903 -0.490 -4.014 1.00 0.00 C ATOM 0 H ALA A 424 27.259 -1.885 -1.776 1.00 0.00 H new ATOM 0 HA ALA A 424 28.711 -1.579 -4.338 1.00 0.00 H new ATOM 0 HB1 ALA A 424 27.156 0.295 -4.727 1.00 0.00 H new ATOM 0 HB2 ALA A 424 26.288 -1.244 -4.507 1.00 0.00 H new ATOM 0 HB3 ALA A 424 26.349 -0.058 -3.180 1.00 0.00 H new ATOM 141 N SER A 425 29.611 0.819 -3.683 1.00 0.00 N ATOM 142 CA SER A 425 30.501 1.892 -3.220 1.00 0.00 C ATOM 143 C SER A 425 31.822 1.319 -2.697 1.00 0.00 C ATOM 144 O SER A 425 32.528 1.951 -1.908 1.00 0.00 O ATOM 145 CB SER A 425 29.808 2.733 -2.140 1.00 0.00 C ATOM 146 OG SER A 425 28.533 3.175 -2.588 1.00 0.00 O ATOM 0 H SER A 425 29.433 0.834 -4.687 1.00 0.00 H new ATOM 0 HA SER A 425 30.728 2.538 -4.068 1.00 0.00 H new ATOM 0 HB2 SER A 425 29.695 2.144 -1.230 1.00 0.00 H new ATOM 0 HB3 SER A 425 30.429 3.593 -1.888 1.00 0.00 H new ATOM 0 HG SER A 425 28.106 3.708 -1.885 1.00 0.00 H new ATOM 152 N ASN A 426 32.161 0.130 -3.162 1.00 0.00 N ATOM 153 CA ASN A 426 33.379 -0.531 -2.743 1.00 0.00 C ATOM 154 C ASN A 426 34.400 -0.517 -3.859 1.00 0.00 C ATOM 155 O ASN A 426 34.521 -1.477 -4.623 1.00 0.00 O ATOM 156 CB ASN A 426 33.104 -1.975 -2.296 1.00 0.00 C ATOM 157 CG ASN A 426 32.260 -2.065 -1.033 1.00 0.00 C ATOM 158 OD1 ASN A 426 31.481 -3.005 -0.863 1.00 0.00 O ATOM 159 ND2 ASN A 426 32.416 -1.109 -0.136 1.00 0.00 N ATOM 0 H ASN A 426 31.605 -0.398 -3.834 1.00 0.00 H new ATOM 0 HA ASN A 426 33.779 0.018 -1.890 1.00 0.00 H new ATOM 0 HB2 ASN A 426 32.598 -2.507 -3.101 1.00 0.00 H new ATOM 0 HB3 ASN A 426 34.054 -2.482 -2.127 1.00 0.00 H new ATOM 0 HD21 ASN A 426 31.882 -1.133 0.733 1.00 0.00 H new ATOM 0 HD22 ASN A 426 33.070 -0.347 -0.312 1.00 0.00 H new ATOM 166 N VAL A 427 35.124 0.579 -3.974 1.00 0.00 N ATOM 167 CA VAL A 427 36.132 0.705 -5.001 1.00 0.00 C ATOM 168 C VAL A 427 37.445 0.102 -4.515 1.00 0.00 C ATOM 169 O VAL A 427 38.404 0.813 -4.218 1.00 0.00 O ATOM 170 CB VAL A 427 36.354 2.181 -5.423 1.00 0.00 C ATOM 171 CG1 VAL A 427 37.207 2.264 -6.686 1.00 0.00 C ATOM 172 CG2 VAL A 427 35.021 2.891 -5.629 1.00 0.00 C ATOM 0 H VAL A 427 35.031 1.394 -3.367 1.00 0.00 H new ATOM 0 HA VAL A 427 35.777 0.163 -5.877 1.00 0.00 H new ATOM 0 HB VAL A 427 36.889 2.684 -4.618 1.00 0.00 H new ATOM 0 HG11 VAL A 427 37.348 3.309 -6.962 1.00 0.00 H new ATOM 0 HG12 VAL A 427 38.177 1.803 -6.501 1.00 0.00 H new ATOM 0 HG13 VAL A 427 36.705 1.739 -7.499 1.00 0.00 H new ATOM 0 HG21 VAL A 427 35.201 3.925 -5.924 1.00 0.00 H new ATOM 0 HG22 VAL A 427 34.455 2.384 -6.410 1.00 0.00 H new ATOM 0 HG23 VAL A 427 34.452 2.873 -4.700 1.00 0.00 H new ATOM 237 N VAL A 431 38.785 -0.276 -11.769 1.00 0.00 N ATOM 238 CA VAL A 431 37.894 -0.431 -12.896 1.00 0.00 C ATOM 239 C VAL A 431 38.195 0.599 -13.979 1.00 0.00 C ATOM 240 O VAL A 431 39.124 1.402 -13.847 1.00 0.00 O ATOM 241 CB VAL A 431 36.422 -0.309 -12.456 1.00 0.00 C ATOM 242 CG1 VAL A 431 35.994 -1.552 -11.694 1.00 0.00 C ATOM 243 CG2 VAL A 431 36.231 0.930 -11.595 1.00 0.00 C ATOM 0 HA VAL A 431 38.057 -1.428 -13.306 1.00 0.00 H new ATOM 0 HB VAL A 431 35.799 -0.215 -13.345 1.00 0.00 H new ATOM 0 HG11 VAL A 431 34.952 -1.451 -11.390 1.00 0.00 H new ATOM 0 HG12 VAL A 431 36.102 -2.427 -12.335 1.00 0.00 H new ATOM 0 HG13 VAL A 431 36.620 -1.671 -10.810 1.00 0.00 H new ATOM 0 HG21 VAL A 431 35.187 1.004 -11.291 1.00 0.00 H new ATOM 0 HG22 VAL A 431 36.863 0.859 -10.710 1.00 0.00 H new ATOM 0 HG23 VAL A 431 36.506 1.816 -12.167 1.00 0.00 H new ATOM 253 N SER A 432 37.394 0.580 -15.032 1.00 0.00 N ATOM 254 CA SER A 432 37.578 1.467 -16.170 1.00 0.00 C ATOM 255 C SER A 432 37.238 2.921 -15.819 1.00 0.00 C ATOM 256 O SER A 432 37.701 3.854 -16.477 1.00 0.00 O ATOM 257 CB SER A 432 36.711 0.988 -17.329 1.00 0.00 C ATOM 258 OG SER A 432 36.881 -0.410 -17.541 1.00 0.00 O ATOM 0 H SER A 432 36.598 -0.051 -15.122 1.00 0.00 H new ATOM 0 HA SER A 432 38.629 1.440 -16.458 1.00 0.00 H new ATOM 0 HB2 SER A 432 35.663 1.204 -17.120 1.00 0.00 H new ATOM 0 HB3 SER A 432 36.974 1.533 -18.236 1.00 0.00 H new ATOM 0 HG SER A 432 36.315 -0.699 -18.287 1.00 0.00 H new ATOM 264 N THR A 433 36.437 3.112 -14.790 1.00 0.00 N ATOM 265 CA THR A 433 36.049 4.443 -14.383 1.00 0.00 C ATOM 266 C THR A 433 36.285 4.676 -12.893 1.00 0.00 C ATOM 267 O THR A 433 35.814 3.919 -12.047 1.00 0.00 O ATOM 268 CB THR A 433 34.581 4.725 -14.738 1.00 0.00 C ATOM 269 OG1 THR A 433 33.785 3.550 -14.503 1.00 0.00 O ATOM 270 CG2 THR A 433 34.455 5.150 -16.193 1.00 0.00 C ATOM 0 H THR A 433 36.044 2.362 -14.222 1.00 0.00 H new ATOM 0 HA THR A 433 36.682 5.139 -14.934 1.00 0.00 H new ATOM 0 HB THR A 433 34.222 5.536 -14.105 1.00 0.00 H new ATOM 0 HG1 THR A 433 32.850 3.737 -14.730 1.00 0.00 H new ATOM 0 HG21 THR A 433 33.408 5.345 -16.426 1.00 0.00 H new ATOM 0 HG22 THR A 433 35.039 6.055 -16.359 1.00 0.00 H new ATOM 0 HG23 THR A 433 34.828 4.354 -16.838 1.00 0.00 H new ATOM 278 N LYS A 434 37.021 5.723 -12.586 1.00 0.00 N ATOM 279 CA LYS A 434 37.343 6.068 -11.211 1.00 0.00 C ATOM 280 C LYS A 434 36.591 7.328 -10.789 1.00 0.00 C ATOM 281 O LYS A 434 36.469 8.269 -11.568 1.00 0.00 O ATOM 282 CB LYS A 434 38.855 6.256 -11.064 1.00 0.00 C ATOM 283 CG LYS A 434 39.644 4.963 -11.219 1.00 0.00 C ATOM 284 CD LYS A 434 40.020 4.385 -9.865 1.00 0.00 C ATOM 285 CE LYS A 434 40.395 2.929 -9.957 1.00 0.00 C ATOM 286 NZ LYS A 434 41.066 2.466 -8.713 1.00 0.00 N ATOM 0 H LYS A 434 37.414 6.360 -13.279 1.00 0.00 H new ATOM 0 HA LYS A 434 37.030 5.255 -10.555 1.00 0.00 H new ATOM 0 HB2 LYS A 434 39.198 6.974 -11.809 1.00 0.00 H new ATOM 0 HB3 LYS A 434 39.066 6.687 -10.085 1.00 0.00 H new ATOM 0 HG2 LYS A 434 39.052 4.237 -11.776 1.00 0.00 H new ATOM 0 HG3 LYS A 434 40.546 5.152 -11.800 1.00 0.00 H new ATOM 0 HD2 LYS A 434 40.855 4.949 -9.449 1.00 0.00 H new ATOM 0 HD3 LYS A 434 39.183 4.501 -9.176 1.00 0.00 H new ATOM 0 HE2 LYS A 434 39.501 2.331 -10.135 1.00 0.00 H new ATOM 0 HE3 LYS A 434 41.057 2.774 -10.809 1.00 0.00 H new ATOM 0 HZ1 LYS A 434 41.313 1.460 -8.805 1.00 0.00 H new ATOM 0 HZ2 LYS A 434 41.931 3.022 -8.558 1.00 0.00 H new ATOM 0 HZ3 LYS A 434 40.424 2.592 -7.905 1.00 0.00 H new ATOM 300 N PRO A 435 36.057 7.348 -9.559 1.00 0.00 N ATOM 301 CA PRO A 435 35.269 8.481 -9.052 1.00 0.00 C ATOM 302 C PRO A 435 36.105 9.732 -8.748 1.00 0.00 C ATOM 303 O PRO A 435 37.203 9.647 -8.186 1.00 0.00 O ATOM 304 CB PRO A 435 34.652 7.930 -7.761 1.00 0.00 C ATOM 305 CG PRO A 435 35.602 6.876 -7.311 1.00 0.00 C ATOM 306 CD PRO A 435 36.166 6.262 -8.563 1.00 0.00 C ATOM 0 HA PRO A 435 34.545 8.817 -9.794 1.00 0.00 H new ATOM 0 HB2 PRO A 435 34.542 8.712 -7.009 1.00 0.00 H new ATOM 0 HB3 PRO A 435 33.659 7.518 -7.941 1.00 0.00 H new ATOM 0 HG2 PRO A 435 36.394 7.302 -6.695 1.00 0.00 H new ATOM 0 HG3 PRO A 435 35.094 6.127 -6.704 1.00 0.00 H new ATOM 0 HD2 PRO A 435 37.200 5.947 -8.425 1.00 0.00 H new ATOM 0 HD3 PRO A 435 35.602 5.380 -8.867 1.00 0.00 H new ATOM 314 N CYS A 436 35.563 10.892 -9.136 1.00 0.00 N ATOM 315 CA CYS A 436 36.178 12.188 -8.858 1.00 0.00 C ATOM 316 C CYS A 436 36.203 12.431 -7.352 1.00 0.00 C ATOM 317 O CYS A 436 35.277 12.037 -6.646 1.00 0.00 O ATOM 318 CB CYS A 436 35.379 13.305 -9.578 1.00 0.00 C ATOM 319 SG CYS A 436 35.764 15.027 -9.067 1.00 0.00 S ATOM 0 H CYS A 436 34.685 10.955 -9.652 1.00 0.00 H new ATOM 0 HA CYS A 436 37.203 12.196 -9.229 1.00 0.00 H new ATOM 0 HB2 CYS A 436 35.555 13.217 -10.650 1.00 0.00 H new ATOM 0 HB3 CYS A 436 34.316 13.127 -9.414 1.00 0.00 H new ATOM 0 HG CYS A 436 34.758 15.800 -9.353 1.00 0.00 H new ATOM 324 N PRO A 437 37.256 13.083 -6.843 1.00 0.00 N ATOM 325 CA PRO A 437 37.392 13.382 -5.412 1.00 0.00 C ATOM 326 C PRO A 437 36.241 14.231 -4.867 1.00 0.00 C ATOM 327 O PRO A 437 36.045 14.319 -3.655 1.00 0.00 O ATOM 328 CB PRO A 437 38.713 14.162 -5.322 1.00 0.00 C ATOM 329 CG PRO A 437 39.013 14.592 -6.715 1.00 0.00 C ATOM 330 CD PRO A 437 38.407 13.561 -7.614 1.00 0.00 C ATOM 0 HA PRO A 437 37.376 12.469 -4.817 1.00 0.00 H new ATOM 0 HB2 PRO A 437 38.618 15.021 -4.658 1.00 0.00 H new ATOM 0 HB3 PRO A 437 39.512 13.537 -4.923 1.00 0.00 H new ATOM 0 HG2 PRO A 437 38.594 15.578 -6.916 1.00 0.00 H new ATOM 0 HG3 PRO A 437 40.089 14.664 -6.876 1.00 0.00 H new ATOM 0 HD2 PRO A 437 38.103 13.988 -8.570 1.00 0.00 H new ATOM 0 HD3 PRO A 437 39.108 12.755 -7.834 1.00 0.00 H new ATOM 338 N LYS A 438 35.477 14.837 -5.757 1.00 0.00 N ATOM 339 CA LYS A 438 34.375 15.694 -5.348 1.00 0.00 C ATOM 340 C LYS A 438 33.062 15.254 -5.970 1.00 0.00 C ATOM 341 O LYS A 438 32.076 15.013 -5.267 1.00 0.00 O ATOM 342 CB LYS A 438 34.661 17.136 -5.727 1.00 0.00 C ATOM 343 CG LYS A 438 35.838 17.746 -4.979 1.00 0.00 C ATOM 344 CD LYS A 438 36.975 18.108 -5.918 1.00 0.00 C ATOM 345 CE LYS A 438 36.592 19.253 -6.851 1.00 0.00 C ATOM 346 NZ LYS A 438 36.299 20.509 -6.108 1.00 0.00 N ATOM 0 H LYS A 438 35.597 14.753 -6.766 1.00 0.00 H new ATOM 0 HA LYS A 438 34.282 15.612 -4.265 1.00 0.00 H new ATOM 0 HB2 LYS A 438 34.857 17.188 -6.798 1.00 0.00 H new ATOM 0 HB3 LYS A 438 33.771 17.735 -5.536 1.00 0.00 H new ATOM 0 HG2 LYS A 438 35.508 18.638 -4.447 1.00 0.00 H new ATOM 0 HG3 LYS A 438 36.196 17.042 -4.228 1.00 0.00 H new ATOM 0 HD2 LYS A 438 37.852 18.391 -5.336 1.00 0.00 H new ATOM 0 HD3 LYS A 438 37.252 17.234 -6.508 1.00 0.00 H new ATOM 0 HE2 LYS A 438 37.403 19.431 -7.557 1.00 0.00 H new ATOM 0 HE3 LYS A 438 35.718 18.966 -7.436 1.00 0.00 H new ATOM 0 HZ1 LYS A 438 36.294 21.311 -6.770 1.00 0.00 H new ATOM 0 HZ2 LYS A 438 35.368 20.432 -5.650 1.00 0.00 H new ATOM 0 HZ3 LYS A 438 37.030 20.663 -5.384 1.00 0.00 H new ATOM 360 N CYS A 439 33.047 15.150 -7.287 1.00 0.00 N ATOM 361 CA CYS A 439 31.844 14.771 -8.006 1.00 0.00 C ATOM 362 C CYS A 439 31.572 13.291 -7.864 1.00 0.00 C ATOM 363 O CYS A 439 30.422 12.853 -7.950 1.00 0.00 O ATOM 364 CB CYS A 439 31.992 15.109 -9.481 1.00 0.00 C ATOM 365 SG CYS A 439 32.657 16.766 -9.798 1.00 0.00 S ATOM 0 H CYS A 439 33.857 15.323 -7.882 1.00 0.00 H new ATOM 0 HA CYS A 439 31.009 15.326 -7.579 1.00 0.00 H new ATOM 0 HB2 CYS A 439 32.645 14.372 -9.948 1.00 0.00 H new ATOM 0 HB3 CYS A 439 31.018 15.022 -9.962 1.00 0.00 H new ATOM 0 HG CYS A 439 33.662 16.681 -10.618 1.00 0.00 H new ATOM 370 N ARG A 440 32.639 12.530 -7.651 1.00 0.00 N ATOM 371 CA ARG A 440 32.567 11.071 -7.579 1.00 0.00 C ATOM 372 C ARG A 440 32.020 10.494 -8.871 1.00 0.00 C ATOM 373 O ARG A 440 31.474 9.390 -8.900 1.00 0.00 O ATOM 374 CB ARG A 440 31.755 10.598 -6.377 1.00 0.00 C ATOM 375 CG ARG A 440 32.537 10.624 -5.079 1.00 0.00 C ATOM 376 CD ARG A 440 31.738 10.016 -3.951 1.00 0.00 C ATOM 377 NE ARG A 440 32.486 9.988 -2.692 1.00 0.00 N ATOM 378 CZ ARG A 440 32.117 9.283 -1.616 1.00 0.00 C ATOM 379 NH1 ARG A 440 31.017 8.536 -1.649 1.00 0.00 N ATOM 380 NH2 ARG A 440 32.854 9.320 -0.512 1.00 0.00 N ATOM 0 H ARG A 440 33.579 12.904 -7.523 1.00 0.00 H new ATOM 0 HA ARG A 440 33.583 10.701 -7.443 1.00 0.00 H new ATOM 0 HB2 ARG A 440 30.871 11.228 -6.274 1.00 0.00 H new ATOM 0 HB3 ARG A 440 31.403 9.583 -6.561 1.00 0.00 H new ATOM 0 HG2 ARG A 440 33.472 10.077 -5.203 1.00 0.00 H new ATOM 0 HG3 ARG A 440 32.800 11.652 -4.830 1.00 0.00 H new ATOM 0 HD2 ARG A 440 30.819 10.585 -3.812 1.00 0.00 H new ATOM 0 HD3 ARG A 440 31.447 9.001 -4.221 1.00 0.00 H new ATOM 0 HE ARG A 440 33.341 10.540 -2.632 1.00 0.00 H new ATOM 0 HH11 ARG A 440 30.451 8.499 -2.497 1.00 0.00 H new ATOM 0 HH12 ARG A 440 30.739 8.000 -0.827 1.00 0.00 H new ATOM 0 HH21 ARG A 440 33.702 9.886 -0.484 1.00 0.00 H new ATOM 0 HH22 ARG A 440 32.572 8.782 0.308 1.00 0.00 H new ATOM 394 N THR A 441 32.187 11.247 -9.942 1.00 0.00 N ATOM 395 CA THR A 441 31.749 10.836 -11.242 1.00 0.00 C ATOM 396 C THR A 441 32.706 9.818 -11.833 1.00 0.00 C ATOM 397 O THR A 441 33.901 9.829 -11.532 1.00 0.00 O ATOM 398 CB THR A 441 31.640 12.042 -12.182 1.00 0.00 C ATOM 399 OG1 THR A 441 32.695 12.975 -11.882 1.00 0.00 O ATOM 400 CG2 THR A 441 30.296 12.728 -12.025 1.00 0.00 C ATOM 0 H THR A 441 32.634 12.164 -9.924 1.00 0.00 H new ATOM 0 HA THR A 441 30.766 10.378 -11.134 1.00 0.00 H new ATOM 0 HB THR A 441 31.731 11.693 -13.211 1.00 0.00 H new ATOM 0 HG1 THR A 441 32.997 13.404 -12.710 1.00 0.00 H new ATOM 0 HG21 THR A 441 30.241 13.581 -12.702 1.00 0.00 H new ATOM 0 HG22 THR A 441 29.498 12.024 -12.263 1.00 0.00 H new ATOM 0 HG23 THR A 441 30.181 13.073 -10.997 1.00 0.00 H new ATOM 408 N PRO A 442 32.190 8.920 -12.665 1.00 0.00 N ATOM 409 CA PRO A 442 32.987 7.883 -13.311 1.00 0.00 C ATOM 410 C PRO A 442 33.941 8.454 -14.360 1.00 0.00 C ATOM 411 O PRO A 442 33.558 8.690 -15.512 1.00 0.00 O ATOM 412 CB PRO A 442 31.933 6.995 -13.973 1.00 0.00 C ATOM 413 CG PRO A 442 30.787 7.908 -14.205 1.00 0.00 C ATOM 414 CD PRO A 442 30.772 8.837 -13.043 1.00 0.00 C ATOM 0 HA PRO A 442 33.627 7.356 -12.603 1.00 0.00 H new ATOM 0 HB2 PRO A 442 32.300 6.570 -14.907 1.00 0.00 H new ATOM 0 HB3 PRO A 442 31.654 6.160 -13.330 1.00 0.00 H new ATOM 0 HG2 PRO A 442 30.904 8.454 -15.141 1.00 0.00 H new ATOM 0 HG3 PRO A 442 29.852 7.353 -14.275 1.00 0.00 H new ATOM 0 HD2 PRO A 442 30.369 9.813 -13.312 1.00 0.00 H new ATOM 0 HD3 PRO A 442 30.159 8.453 -12.228 1.00 0.00 H new ATOM 422 N THR A 443 35.165 8.699 -13.951 1.00 0.00 N ATOM 423 CA THR A 443 36.180 9.196 -14.842 1.00 0.00 C ATOM 424 C THR A 443 36.839 8.025 -15.561 1.00 0.00 C ATOM 425 O THR A 443 37.482 7.181 -14.928 1.00 0.00 O ATOM 426 CB THR A 443 37.244 9.991 -14.059 1.00 0.00 C ATOM 427 OG1 THR A 443 36.605 11.029 -13.303 1.00 0.00 O ATOM 428 CG2 THR A 443 38.270 10.603 -15.000 1.00 0.00 C ATOM 0 H THR A 443 35.481 8.558 -12.992 1.00 0.00 H new ATOM 0 HA THR A 443 35.716 9.861 -15.570 1.00 0.00 H new ATOM 0 HB THR A 443 37.761 9.306 -13.387 1.00 0.00 H new ATOM 0 HG1 THR A 443 37.281 11.533 -12.804 1.00 0.00 H new ATOM 0 HG21 THR A 443 39.009 11.158 -14.422 1.00 0.00 H new ATOM 0 HG22 THR A 443 38.768 9.811 -15.560 1.00 0.00 H new ATOM 0 HG23 THR A 443 37.770 11.279 -15.694 1.00 0.00 H new ATOM 436 N GLU A 444 36.666 7.965 -16.871 1.00 0.00 N ATOM 437 CA GLU A 444 37.208 6.876 -17.649 1.00 0.00 C ATOM 438 C GLU A 444 38.708 7.017 -17.825 1.00 0.00 C ATOM 439 O GLU A 444 39.205 8.049 -18.283 1.00 0.00 O ATOM 440 CB GLU A 444 36.507 6.769 -18.999 1.00 0.00 C ATOM 441 CG GLU A 444 37.019 5.628 -19.852 1.00 0.00 C ATOM 442 CD GLU A 444 36.096 5.296 -20.994 1.00 0.00 C ATOM 443 OE1 GLU A 444 36.078 6.045 -21.988 1.00 0.00 O ATOM 444 OE2 GLU A 444 35.391 4.269 -20.907 1.00 0.00 O ATOM 0 H GLU A 444 36.154 8.660 -17.413 1.00 0.00 H new ATOM 0 HA GLU A 444 37.025 5.953 -17.099 1.00 0.00 H new ATOM 0 HB2 GLU A 444 35.437 6.639 -18.836 1.00 0.00 H new ATOM 0 HB3 GLU A 444 36.635 7.705 -19.542 1.00 0.00 H new ATOM 0 HG2 GLU A 444 38.001 5.888 -20.248 1.00 0.00 H new ATOM 0 HG3 GLU A 444 37.151 4.744 -19.228 1.00 0.00 H new ATOM 451 N ARG A 445 39.414 5.976 -17.456 1.00 0.00 N ATOM 452 CA ARG A 445 40.863 5.951 -17.534 1.00 0.00 C ATOM 453 C ARG A 445 41.348 5.650 -18.943 1.00 0.00 C ATOM 454 O ARG A 445 40.876 4.711 -19.582 1.00 0.00 O ATOM 455 CB ARG A 445 41.426 4.908 -16.573 1.00 0.00 C ATOM 456 CG ARG A 445 40.732 3.554 -16.656 1.00 0.00 C ATOM 457 CD ARG A 445 41.725 2.413 -16.607 1.00 0.00 C ATOM 458 NE ARG A 445 42.611 2.420 -17.775 1.00 0.00 N ATOM 459 CZ ARG A 445 43.786 1.795 -17.839 1.00 0.00 C ATOM 460 NH1 ARG A 445 44.209 1.059 -16.816 1.00 0.00 N ATOM 461 NH2 ARG A 445 44.526 1.887 -18.938 1.00 0.00 N ATOM 0 H ARG A 445 39.003 5.117 -17.091 1.00 0.00 H new ATOM 0 HA ARG A 445 41.219 6.943 -17.255 1.00 0.00 H new ATOM 0 HB2 ARG A 445 42.488 4.774 -16.779 1.00 0.00 H new ATOM 0 HB3 ARG A 445 41.344 5.286 -15.554 1.00 0.00 H new ATOM 0 HG2 ARG A 445 40.024 3.456 -15.833 1.00 0.00 H new ATOM 0 HG3 ARG A 445 40.156 3.496 -17.580 1.00 0.00 H new ATOM 0 HD2 ARG A 445 42.321 2.487 -15.697 1.00 0.00 H new ATOM 0 HD3 ARG A 445 41.189 1.465 -16.561 1.00 0.00 H new ATOM 0 HE ARG A 445 42.306 2.941 -18.597 1.00 0.00 H new ATOM 0 HH11 ARG A 445 43.633 0.971 -15.978 1.00 0.00 H new ATOM 0 HH12 ARG A 445 45.109 0.582 -16.869 1.00 0.00 H new ATOM 0 HH21 ARG A 445 44.195 2.436 -19.732 1.00 0.00 H new ATOM 0 HH22 ARG A 445 45.426 1.409 -18.988 1.00 0.00 H new ATOM 475 N ASP A 446 42.285 6.453 -19.422 1.00 0.00 N ATOM 476 CA ASP A 446 42.896 6.234 -20.724 1.00 0.00 C ATOM 477 C ASP A 446 44.226 6.960 -20.806 1.00 0.00 C ATOM 478 O ASP A 446 44.286 8.177 -20.624 1.00 0.00 O ATOM 479 CB ASP A 446 41.978 6.700 -21.855 1.00 0.00 C ATOM 480 CG ASP A 446 42.470 6.237 -23.210 1.00 0.00 C ATOM 481 OD1 ASP A 446 42.080 5.127 -23.637 1.00 0.00 O ATOM 482 OD2 ASP A 446 43.254 6.969 -23.853 1.00 0.00 O ATOM 0 H ASP A 446 42.641 7.269 -18.924 1.00 0.00 H new ATOM 0 HA ASP A 446 43.061 5.163 -20.840 1.00 0.00 H new ATOM 0 HB2 ASP A 446 40.971 6.319 -21.685 1.00 0.00 H new ATOM 0 HB3 ASP A 446 41.913 7.788 -21.845 1.00 0.00 H new ATOM 487 N GLY A 447 45.286 6.221 -21.063 1.00 0.00 N ATOM 488 CA GLY A 447 46.596 6.820 -21.171 1.00 0.00 C ATOM 489 C GLY A 447 47.508 6.416 -20.039 1.00 0.00 C ATOM 490 O GLY A 447 47.123 6.471 -18.870 1.00 0.00 O ATOM 0 H GLY A 447 45.265 5.210 -21.200 1.00 0.00 H new ATOM 0 HA2 GLY A 447 47.048 6.530 -22.119 1.00 0.00 H new ATOM 0 HA3 GLY A 447 46.496 7.905 -21.184 1.00 0.00 H new ATOM 494 N GLY A 448 48.726 6.027 -20.378 1.00 0.00 N ATOM 495 CA GLY A 448 49.687 5.609 -19.376 1.00 0.00 C ATOM 496 C GLY A 448 50.432 6.777 -18.757 1.00 0.00 C ATOM 497 O GLY A 448 51.541 6.620 -18.251 1.00 0.00 O ATOM 0 H GLY A 448 49.070 5.993 -21.338 1.00 0.00 H new ATOM 0 HA2 GLY A 448 49.171 5.056 -18.592 1.00 0.00 H new ATOM 0 HA3 GLY A 448 50.404 4.925 -19.829 1.00 0.00 H new ATOM 501 N CYS A 449 49.819 7.953 -18.795 1.00 0.00 N ATOM 502 CA CYS A 449 50.424 9.143 -18.223 1.00 0.00 C ATOM 503 C CYS A 449 50.192 9.173 -16.719 1.00 0.00 C ATOM 504 O CYS A 449 50.819 9.940 -16.001 1.00 0.00 O ATOM 505 CB CYS A 449 49.845 10.396 -18.865 1.00 0.00 C ATOM 506 SG CYS A 449 49.661 10.287 -20.663 1.00 0.00 S ATOM 0 H CYS A 449 48.903 8.106 -19.217 1.00 0.00 H new ATOM 0 HA CYS A 449 51.496 9.117 -18.418 1.00 0.00 H new ATOM 0 HB2 CYS A 449 48.870 10.601 -18.422 1.00 0.00 H new ATOM 0 HB3 CYS A 449 50.488 11.244 -18.627 1.00 0.00 H new ATOM 0 HG CYS A 449 49.160 11.398 -21.116 1.00 0.00 H new ATOM 512 N MET A 450 49.270 8.332 -16.260 1.00 0.00 N ATOM 513 CA MET A 450 48.953 8.203 -14.839 1.00 0.00 C ATOM 514 C MET A 450 48.406 9.535 -14.271 1.00 0.00 C ATOM 515 O MET A 450 48.616 9.873 -13.099 1.00 0.00 O ATOM 516 CB MET A 450 50.198 7.705 -14.064 1.00 0.00 C ATOM 517 CG MET A 450 49.866 6.983 -12.770 1.00 0.00 C ATOM 518 SD MET A 450 51.233 6.018 -12.107 1.00 0.00 S ATOM 519 CE MET A 450 52.267 7.317 -11.455 1.00 0.00 C ATOM 0 H MET A 450 48.720 7.719 -16.862 1.00 0.00 H new ATOM 0 HA MET A 450 48.164 7.461 -14.715 1.00 0.00 H new ATOM 0 HB2 MET A 450 50.770 7.036 -14.706 1.00 0.00 H new ATOM 0 HB3 MET A 450 50.840 8.557 -13.839 1.00 0.00 H new ATOM 0 HG2 MET A 450 49.555 7.716 -12.025 1.00 0.00 H new ATOM 0 HG3 MET A 450 49.016 6.322 -12.941 1.00 0.00 H new ATOM 0 HE1 MET A 450 52.632 7.031 -10.468 1.00 0.00 H new ATOM 0 HE2 MET A 450 53.114 7.477 -12.122 1.00 0.00 H new ATOM 0 HE3 MET A 450 51.688 8.237 -11.375 1.00 0.00 H new ATOM 529 N HIS A 451 47.680 10.260 -15.120 1.00 0.00 N ATOM 530 CA HIS A 451 47.046 11.532 -14.758 1.00 0.00 C ATOM 531 C HIS A 451 45.553 11.434 -15.079 1.00 0.00 C ATOM 532 O HIS A 451 45.183 10.887 -16.118 1.00 0.00 O ATOM 533 CB HIS A 451 47.686 12.683 -15.570 1.00 0.00 C ATOM 534 CG HIS A 451 47.319 14.085 -15.117 1.00 0.00 C ATOM 535 ND1 HIS A 451 48.271 14.938 -14.622 1.00 0.00 N ATOM 536 CD2 HIS A 451 46.122 14.735 -15.145 1.00 0.00 C ATOM 537 CE1 HIS A 451 47.648 16.075 -14.363 1.00 0.00 C ATOM 538 NE2 HIS A 451 46.347 16.002 -14.664 1.00 0.00 N ATOM 0 H HIS A 451 47.512 9.981 -16.087 1.00 0.00 H new ATOM 0 HA HIS A 451 47.186 11.735 -13.696 1.00 0.00 H new ATOM 0 HB2 HIS A 451 48.770 12.577 -15.525 1.00 0.00 H new ATOM 0 HB3 HIS A 451 47.398 12.571 -16.615 1.00 0.00 H new ATOM 0 HD1 HIS A 451 49.261 14.736 -14.482 1.00 0.00 H new ATOM 0 HD2 HIS A 451 45.178 14.332 -15.481 1.00 0.00 H new ATOM 0 HE1 HIS A 451 48.130 16.953 -13.959 1.00 0.00 H new ATOM 546 N MET A 452 44.701 11.925 -14.194 1.00 0.00 N ATOM 547 CA MET A 452 43.266 11.874 -14.437 1.00 0.00 C ATOM 548 C MET A 452 42.627 13.247 -14.385 1.00 0.00 C ATOM 549 O MET A 452 43.065 14.135 -13.649 1.00 0.00 O ATOM 550 CB MET A 452 42.565 10.919 -13.479 1.00 0.00 C ATOM 551 CG MET A 452 42.317 9.560 -14.068 1.00 0.00 C ATOM 552 SD MET A 452 41.439 8.486 -12.936 1.00 0.00 S ATOM 553 CE MET A 452 41.341 7.023 -13.919 1.00 0.00 C ATOM 0 H MET A 452 44.972 12.358 -13.311 1.00 0.00 H new ATOM 0 HA MET A 452 43.140 11.491 -15.449 1.00 0.00 H new ATOM 0 HB2 MET A 452 43.169 10.812 -12.578 1.00 0.00 H new ATOM 0 HB3 MET A 452 41.613 11.354 -13.175 1.00 0.00 H new ATOM 0 HG2 MET A 452 41.742 9.664 -14.988 1.00 0.00 H new ATOM 0 HG3 MET A 452 43.269 9.102 -14.337 1.00 0.00 H new ATOM 0 HE1 MET A 452 40.344 6.592 -13.832 1.00 0.00 H new ATOM 0 HE2 MET A 452 41.539 7.271 -14.962 1.00 0.00 H new ATOM 0 HE3 MET A 452 42.080 6.301 -13.571 1.00 0.00 H new ATOM 563 N VAL A 453 41.590 13.413 -15.177 1.00 0.00 N ATOM 564 CA VAL A 453 40.889 14.674 -15.284 1.00 0.00 C ATOM 565 C VAL A 453 39.391 14.442 -15.235 1.00 0.00 C ATOM 566 O VAL A 453 38.856 13.673 -16.037 1.00 0.00 O ATOM 567 CB VAL A 453 41.217 15.367 -16.626 1.00 0.00 C ATOM 568 CG1 VAL A 453 40.524 16.721 -16.728 1.00 0.00 C ATOM 569 CG2 VAL A 453 42.722 15.514 -16.819 1.00 0.00 C ATOM 0 H VAL A 453 41.208 12.674 -15.767 1.00 0.00 H new ATOM 0 HA VAL A 453 41.207 15.303 -14.452 1.00 0.00 H new ATOM 0 HB VAL A 453 40.837 14.731 -17.426 1.00 0.00 H new ATOM 0 HG11 VAL A 453 40.772 17.186 -17.682 1.00 0.00 H new ATOM 0 HG12 VAL A 453 39.445 16.583 -16.662 1.00 0.00 H new ATOM 0 HG13 VAL A 453 40.859 17.363 -15.913 1.00 0.00 H new ATOM 0 HG21 VAL A 453 42.920 16.005 -17.772 1.00 0.00 H new ATOM 0 HG22 VAL A 453 43.136 16.114 -16.009 1.00 0.00 H new ATOM 0 HG23 VAL A 453 43.187 14.528 -16.815 1.00 0.00 H new ATOM 579 N CYS A 454 38.713 15.090 -14.300 1.00 0.00 N ATOM 580 CA CYS A 454 37.274 14.985 -14.223 1.00 0.00 C ATOM 581 C CYS A 454 36.665 15.764 -15.370 1.00 0.00 C ATOM 582 O CYS A 454 36.689 16.993 -15.386 1.00 0.00 O ATOM 583 CB CYS A 454 36.753 15.511 -12.886 1.00 0.00 C ATOM 584 SG CYS A 454 34.952 15.293 -12.641 1.00 0.00 S ATOM 0 H CYS A 454 39.137 15.689 -13.591 1.00 0.00 H new ATOM 0 HA CYS A 454 36.989 13.935 -14.295 1.00 0.00 H new ATOM 0 HB2 CYS A 454 37.282 15.004 -12.079 1.00 0.00 H new ATOM 0 HB3 CYS A 454 36.993 16.571 -12.808 1.00 0.00 H new ATOM 0 HG CYS A 454 34.700 15.160 -11.373 1.00 0.00 H new ATOM 589 N THR A 455 36.138 15.051 -16.328 1.00 0.00 N ATOM 590 CA THR A 455 35.566 15.664 -17.500 1.00 0.00 C ATOM 591 C THR A 455 34.073 15.977 -17.298 1.00 0.00 C ATOM 592 O THR A 455 33.323 16.150 -18.264 1.00 0.00 O ATOM 593 CB THR A 455 35.796 14.776 -18.756 1.00 0.00 C ATOM 594 OG1 THR A 455 35.145 15.331 -19.907 1.00 0.00 O ATOM 595 CG2 THR A 455 35.310 13.361 -18.513 1.00 0.00 C ATOM 0 H THR A 455 36.092 14.032 -16.320 1.00 0.00 H new ATOM 0 HA THR A 455 36.075 16.614 -17.664 1.00 0.00 H new ATOM 0 HB THR A 455 36.869 14.748 -18.948 1.00 0.00 H new ATOM 0 HG1 THR A 455 34.406 15.906 -19.619 1.00 0.00 H new ATOM 0 HG21 THR A 455 35.481 12.759 -19.405 1.00 0.00 H new ATOM 0 HG22 THR A 455 35.854 12.928 -17.673 1.00 0.00 H new ATOM 0 HG23 THR A 455 34.244 13.376 -18.285 1.00 0.00 H new ATOM 603 N ARG A 456 33.651 16.069 -16.038 1.00 0.00 N ATOM 604 CA ARG A 456 32.276 16.417 -15.730 1.00 0.00 C ATOM 605 C ARG A 456 32.011 17.854 -16.150 1.00 0.00 C ATOM 606 O ARG A 456 32.838 18.736 -15.906 1.00 0.00 O ATOM 607 CB ARG A 456 31.991 16.254 -14.233 1.00 0.00 C ATOM 608 CG ARG A 456 30.600 16.716 -13.817 1.00 0.00 C ATOM 609 CD ARG A 456 30.432 16.689 -12.311 1.00 0.00 C ATOM 610 NE ARG A 456 29.138 17.232 -11.893 1.00 0.00 N ATOM 611 CZ ARG A 456 28.893 17.756 -10.684 1.00 0.00 C ATOM 612 NH1 ARG A 456 29.843 17.779 -9.754 1.00 0.00 N ATOM 613 NH2 ARG A 456 27.694 18.254 -10.409 1.00 0.00 N ATOM 0 H ARG A 456 34.242 15.907 -15.222 1.00 0.00 H new ATOM 0 HA ARG A 456 31.617 15.744 -16.278 1.00 0.00 H new ATOM 0 HB2 ARG A 456 32.111 15.205 -13.962 1.00 0.00 H new ATOM 0 HB3 ARG A 456 32.734 16.816 -13.668 1.00 0.00 H new ATOM 0 HG2 ARG A 456 30.426 17.727 -14.185 1.00 0.00 H new ATOM 0 HG3 ARG A 456 29.849 16.075 -14.279 1.00 0.00 H new ATOM 0 HD2 ARG A 456 30.527 15.663 -11.954 1.00 0.00 H new ATOM 0 HD3 ARG A 456 31.233 17.264 -11.847 1.00 0.00 H new ATOM 0 HE ARG A 456 28.372 17.210 -12.567 1.00 0.00 H new ATOM 0 HH11 ARG A 456 30.766 17.396 -9.958 1.00 0.00 H new ATOM 0 HH12 ARG A 456 29.649 18.180 -8.836 1.00 0.00 H new ATOM 0 HH21 ARG A 456 26.960 18.238 -11.117 1.00 0.00 H new ATOM 0 HH22 ARG A 456 27.506 18.653 -9.489 1.00 0.00 H new ATOM 627 N ALA A 457 30.878 18.083 -16.789 1.00 0.00 N ATOM 628 CA ALA A 457 30.514 19.415 -17.238 1.00 0.00 C ATOM 629 C ALA A 457 30.335 20.353 -16.052 1.00 0.00 C ATOM 630 O ALA A 457 29.313 20.306 -15.354 1.00 0.00 O ATOM 631 CB ALA A 457 29.251 19.366 -18.082 1.00 0.00 C ATOM 0 H ALA A 457 30.192 17.361 -17.009 1.00 0.00 H new ATOM 0 HA ALA A 457 31.324 19.802 -17.856 1.00 0.00 H new ATOM 0 HB1 ALA A 457 28.993 20.373 -18.410 1.00 0.00 H new ATOM 0 HB2 ALA A 457 29.420 18.733 -18.953 1.00 0.00 H new ATOM 0 HB3 ALA A 457 28.433 18.957 -17.489 1.00 0.00 H new ATOM 637 N GLY A 458 31.340 21.177 -15.810 1.00 0.00 N ATOM 638 CA GLY A 458 31.287 22.112 -14.710 1.00 0.00 C ATOM 639 C GLY A 458 32.372 21.861 -13.676 1.00 0.00 C ATOM 640 O GLY A 458 32.503 22.621 -12.712 1.00 0.00 O ATOM 0 H GLY A 458 32.198 21.214 -16.361 1.00 0.00 H new ATOM 0 HA2 GLY A 458 31.386 23.127 -15.096 1.00 0.00 H new ATOM 0 HA3 GLY A 458 30.311 22.047 -14.230 1.00 0.00 H new ATOM 644 N CYS A 459 33.146 20.792 -13.863 1.00 0.00 N ATOM 645 CA CYS A 459 34.227 20.474 -12.940 1.00 0.00 C ATOM 646 C CYS A 459 35.584 20.751 -13.581 1.00 0.00 C ATOM 647 O CYS A 459 36.119 21.860 -13.479 1.00 0.00 O ATOM 648 CB CYS A 459 34.144 19.008 -12.471 1.00 0.00 C ATOM 649 SG CYS A 459 35.340 18.566 -11.160 1.00 0.00 S ATOM 0 H CYS A 459 33.043 20.139 -14.639 1.00 0.00 H new ATOM 0 HA CYS A 459 34.118 21.117 -12.066 1.00 0.00 H new ATOM 0 HB2 CYS A 459 33.135 18.812 -12.107 1.00 0.00 H new ATOM 0 HB3 CYS A 459 34.306 18.355 -13.329 1.00 0.00 H new ATOM 0 HG CYS A 459 35.607 17.295 -11.226 1.00 0.00 H new ATOM 654 N GLY A 460 36.125 19.748 -14.258 1.00 0.00 N ATOM 655 CA GLY A 460 37.418 19.888 -14.881 1.00 0.00 C ATOM 656 C GLY A 460 38.541 19.766 -13.875 1.00 0.00 C ATOM 657 O GLY A 460 39.674 20.175 -14.139 1.00 0.00 O ATOM 0 H GLY A 460 35.686 18.836 -14.385 1.00 0.00 H new ATOM 0 HA2 GLY A 460 37.535 19.126 -15.651 1.00 0.00 H new ATOM 0 HA3 GLY A 460 37.479 20.856 -15.379 1.00 0.00 H new ATOM 661 N PHE A 461 38.224 19.205 -12.721 1.00 0.00 N ATOM 662 CA PHE A 461 39.195 19.036 -11.661 1.00 0.00 C ATOM 663 C PHE A 461 40.186 17.945 -12.020 1.00 0.00 C ATOM 664 O PHE A 461 39.799 16.849 -12.420 1.00 0.00 O ATOM 665 CB PHE A 461 38.488 18.691 -10.354 1.00 0.00 C ATOM 666 CG PHE A 461 39.374 18.727 -9.149 1.00 0.00 C ATOM 667 CD1 PHE A 461 39.709 19.931 -8.564 1.00 0.00 C ATOM 668 CD2 PHE A 461 39.861 17.558 -8.594 1.00 0.00 C ATOM 669 CE1 PHE A 461 40.513 19.974 -7.448 1.00 0.00 C ATOM 670 CE2 PHE A 461 40.668 17.595 -7.478 1.00 0.00 C ATOM 671 CZ PHE A 461 40.994 18.806 -6.905 1.00 0.00 C ATOM 0 H PHE A 461 37.292 18.857 -12.496 1.00 0.00 H new ATOM 0 HA PHE A 461 39.739 19.972 -11.534 1.00 0.00 H new ATOM 0 HB2 PHE A 461 37.663 19.388 -10.205 1.00 0.00 H new ATOM 0 HB3 PHE A 461 38.053 17.696 -10.441 1.00 0.00 H new ATOM 0 HD1 PHE A 461 39.335 20.852 -8.987 1.00 0.00 H new ATOM 0 HD2 PHE A 461 39.607 16.608 -9.039 1.00 0.00 H new ATOM 0 HE1 PHE A 461 40.766 20.923 -7.000 1.00 0.00 H new ATOM 0 HE2 PHE A 461 41.045 16.677 -7.053 1.00 0.00 H new ATOM 0 HZ PHE A 461 41.627 18.837 -6.030 1.00 0.00 H new ATOM 681 N GLU A 462 41.454 18.247 -11.888 1.00 0.00 N ATOM 682 CA GLU A 462 42.484 17.289 -12.195 1.00 0.00 C ATOM 683 C GLU A 462 43.006 16.654 -10.931 1.00 0.00 C ATOM 684 O GLU A 462 43.183 17.322 -9.911 1.00 0.00 O ATOM 685 CB GLU A 462 43.624 17.948 -12.953 1.00 0.00 C ATOM 686 CG GLU A 462 43.186 18.619 -14.235 1.00 0.00 C ATOM 687 CD GLU A 462 44.319 19.322 -14.923 1.00 0.00 C ATOM 688 OE1 GLU A 462 45.259 18.636 -15.375 1.00 0.00 O ATOM 689 OE2 GLU A 462 44.282 20.567 -15.016 1.00 0.00 O ATOM 0 H GLU A 462 41.797 19.153 -11.569 1.00 0.00 H new ATOM 0 HA GLU A 462 42.049 16.514 -12.826 1.00 0.00 H new ATOM 0 HB2 GLU A 462 44.099 18.688 -12.309 1.00 0.00 H new ATOM 0 HB3 GLU A 462 44.378 17.196 -13.185 1.00 0.00 H new ATOM 0 HG2 GLU A 462 42.762 17.873 -14.907 1.00 0.00 H new ATOM 0 HG3 GLU A 462 42.395 19.336 -14.016 1.00 0.00 H new ATOM 696 N TRP A 463 43.234 15.378 -10.997 1.00 0.00 N ATOM 697 CA TRP A 463 43.753 14.635 -9.884 1.00 0.00 C ATOM 698 C TRP A 463 44.597 13.498 -10.399 1.00 0.00 C ATOM 699 O TRP A 463 44.316 12.935 -11.457 1.00 0.00 O ATOM 700 CB TRP A 463 42.619 14.133 -8.974 1.00 0.00 C ATOM 701 CG TRP A 463 41.510 13.415 -9.691 1.00 0.00 C ATOM 702 CD1 TRP A 463 40.543 13.973 -10.485 1.00 0.00 C ATOM 703 CD2 TRP A 463 41.238 12.014 -9.656 1.00 0.00 C ATOM 704 NE1 TRP A 463 39.695 13.000 -10.947 1.00 0.00 N ATOM 705 CE2 TRP A 463 40.099 11.789 -10.454 1.00 0.00 C ATOM 706 CE3 TRP A 463 41.849 10.923 -9.032 1.00 0.00 C ATOM 707 CZ2 TRP A 463 39.560 10.523 -10.637 1.00 0.00 C ATOM 708 CZ3 TRP A 463 41.313 9.669 -9.215 1.00 0.00 C ATOM 709 CH2 TRP A 463 40.180 9.477 -10.010 1.00 0.00 C ATOM 0 H TRP A 463 43.064 14.816 -11.831 1.00 0.00 H new ATOM 0 HA TRP A 463 44.378 15.288 -9.275 1.00 0.00 H new ATOM 0 HB2 TRP A 463 43.042 13.464 -8.225 1.00 0.00 H new ATOM 0 HB3 TRP A 463 42.197 14.984 -8.439 1.00 0.00 H new ATOM 0 HD1 TRP A 463 40.461 15.025 -10.713 1.00 0.00 H new ATOM 0 HE1 TRP A 463 38.893 13.154 -11.559 1.00 0.00 H new ATOM 0 HE3 TRP A 463 42.726 11.062 -8.417 1.00 0.00 H new ATOM 0 HZ2 TRP A 463 38.685 10.370 -11.251 1.00 0.00 H new ATOM 0 HZ3 TRP A 463 41.776 8.819 -8.736 1.00 0.00 H new ATOM 0 HH2 TRP A 463 39.784 8.480 -10.132 1.00 0.00 H new ATOM 720 N CYS A 464 45.640 13.179 -9.689 1.00 0.00 N ATOM 721 CA CYS A 464 46.541 12.165 -10.138 1.00 0.00 C ATOM 722 C CYS A 464 46.028 10.757 -9.853 1.00 0.00 C ATOM 723 O CYS A 464 45.296 10.524 -8.907 1.00 0.00 O ATOM 724 CB CYS A 464 47.919 12.402 -9.570 1.00 0.00 C ATOM 725 SG CYS A 464 47.924 12.995 -7.862 1.00 0.00 S ATOM 0 H CYS A 464 45.885 13.608 -8.797 1.00 0.00 H new ATOM 0 HA CYS A 464 46.608 12.235 -11.224 1.00 0.00 H new ATOM 0 HB2 CYS A 464 48.486 11.473 -9.622 1.00 0.00 H new ATOM 0 HB3 CYS A 464 48.438 13.127 -10.196 1.00 0.00 H new ATOM 0 HG CYS A 464 48.506 12.117 -7.100 1.00 0.00 H new ATOM 730 N TRP A 465 46.451 9.848 -10.701 1.00 0.00 N ATOM 731 CA TRP A 465 46.044 8.441 -10.696 1.00 0.00 C ATOM 732 C TRP A 465 46.304 7.738 -9.346 1.00 0.00 C ATOM 733 O TRP A 465 45.406 7.117 -8.781 1.00 0.00 O ATOM 734 CB TRP A 465 46.829 7.764 -11.800 1.00 0.00 C ATOM 735 CG TRP A 465 46.502 6.344 -12.083 1.00 0.00 C ATOM 736 CD1 TRP A 465 46.909 5.252 -11.382 1.00 0.00 C ATOM 737 CD2 TRP A 465 45.756 5.862 -13.191 1.00 0.00 C ATOM 738 NE1 TRP A 465 46.429 4.114 -11.977 1.00 0.00 N ATOM 739 CE2 TRP A 465 45.719 4.465 -13.093 1.00 0.00 C ATOM 740 CE3 TRP A 465 45.103 6.484 -14.255 1.00 0.00 C ATOM 741 CZ2 TRP A 465 45.056 3.675 -14.023 1.00 0.00 C ATOM 742 CZ3 TRP A 465 44.449 5.703 -15.176 1.00 0.00 C ATOM 743 CH2 TRP A 465 44.430 4.310 -15.055 1.00 0.00 C ATOM 0 H TRP A 465 47.113 10.065 -11.446 1.00 0.00 H new ATOM 0 HA TRP A 465 44.968 8.376 -10.854 1.00 0.00 H new ATOM 0 HB2 TRP A 465 46.685 8.335 -12.718 1.00 0.00 H new ATOM 0 HB3 TRP A 465 47.888 7.825 -11.550 1.00 0.00 H new ATOM 0 HD1 TRP A 465 47.519 5.277 -10.491 1.00 0.00 H new ATOM 0 HE1 TRP A 465 46.577 3.162 -11.643 1.00 0.00 H new ATOM 0 HE3 TRP A 465 45.112 7.560 -14.353 1.00 0.00 H new ATOM 0 HZ2 TRP A 465 45.037 2.599 -13.933 1.00 0.00 H new ATOM 0 HZ3 TRP A 465 43.942 6.172 -16.006 1.00 0.00 H new ATOM 0 HH2 TRP A 465 43.907 3.723 -15.796 1.00 0.00 H new ATOM 754 N VAL A 466 47.543 7.808 -8.866 1.00 0.00 N ATOM 755 CA VAL A 466 47.919 7.153 -7.602 1.00 0.00 C ATOM 756 C VAL A 466 47.177 7.774 -6.415 1.00 0.00 C ATOM 757 O VAL A 466 46.700 7.060 -5.520 1.00 0.00 O ATOM 758 CB VAL A 466 49.445 7.238 -7.346 1.00 0.00 C ATOM 759 CG1 VAL A 466 49.838 6.443 -6.113 1.00 0.00 C ATOM 760 CG2 VAL A 466 50.228 6.767 -8.560 1.00 0.00 C ATOM 0 H VAL A 466 48.305 8.307 -9.325 1.00 0.00 H new ATOM 0 HA VAL A 466 47.635 6.105 -7.697 1.00 0.00 H new ATOM 0 HB VAL A 466 49.693 8.284 -7.167 1.00 0.00 H new ATOM 0 HG11 VAL A 466 50.914 6.521 -5.958 1.00 0.00 H new ATOM 0 HG12 VAL A 466 49.316 6.840 -5.242 1.00 0.00 H new ATOM 0 HG13 VAL A 466 49.566 5.397 -6.253 1.00 0.00 H new ATOM 0 HG21 VAL A 466 51.296 6.837 -8.354 1.00 0.00 H new ATOM 0 HG22 VAL A 466 49.968 5.732 -8.781 1.00 0.00 H new ATOM 0 HG23 VAL A 466 49.982 7.394 -9.417 1.00 0.00 H new ATOM 770 N CYS A 467 47.084 9.096 -6.410 1.00 0.00 N ATOM 771 CA CYS A 467 46.388 9.810 -5.356 1.00 0.00 C ATOM 772 C CYS A 467 44.901 9.913 -5.698 1.00 0.00 C ATOM 773 O CYS A 467 44.400 9.168 -6.535 1.00 0.00 O ATOM 774 CB CYS A 467 46.995 11.211 -5.180 1.00 0.00 C ATOM 775 SG CYS A 467 48.807 11.225 -4.916 1.00 0.00 S ATOM 0 H CYS A 467 47.485 9.697 -7.130 1.00 0.00 H new ATOM 0 HA CYS A 467 46.498 9.264 -4.419 1.00 0.00 H new ATOM 0 HB2 CYS A 467 46.765 11.807 -6.063 1.00 0.00 H new ATOM 0 HB3 CYS A 467 46.513 11.698 -4.332 1.00 0.00 H new ATOM 0 HG CYS A 467 49.405 10.805 -5.991 1.00 0.00 H new ATOM 780 N GLN A 468 44.200 10.805 -5.030 1.00 0.00 N ATOM 781 CA GLN A 468 42.784 11.030 -5.310 1.00 0.00 C ATOM 782 C GLN A 468 42.306 12.280 -4.590 1.00 0.00 C ATOM 783 O GLN A 468 41.119 12.455 -4.336 1.00 0.00 O ATOM 784 CB GLN A 468 41.945 9.816 -4.882 1.00 0.00 C ATOM 785 CG GLN A 468 40.536 9.804 -5.464 1.00 0.00 C ATOM 786 CD GLN A 468 39.734 8.599 -5.032 1.00 0.00 C ATOM 787 OE1 GLN A 468 40.286 7.528 -4.779 1.00 0.00 O ATOM 788 NE2 GLN A 468 38.429 8.754 -4.969 1.00 0.00 N ATOM 0 H GLN A 468 44.582 11.390 -4.287 1.00 0.00 H new ATOM 0 HA GLN A 468 42.660 11.168 -6.384 1.00 0.00 H new ATOM 0 HB2 GLN A 468 42.461 8.905 -5.185 1.00 0.00 H new ATOM 0 HB3 GLN A 468 41.879 9.798 -3.794 1.00 0.00 H new ATOM 0 HG2 GLN A 468 40.014 10.711 -5.158 1.00 0.00 H new ATOM 0 HG3 GLN A 468 40.597 9.823 -6.552 1.00 0.00 H new ATOM 0 HE21 GLN A 468 38.012 9.659 -5.187 1.00 0.00 H new ATOM 0 HE22 GLN A 468 37.834 7.969 -4.702 1.00 0.00 H new ATOM 797 N THR A 469 43.233 13.150 -4.267 1.00 0.00 N ATOM 798 CA THR A 469 42.906 14.366 -3.571 1.00 0.00 C ATOM 799 C THR A 469 42.824 15.536 -4.534 1.00 0.00 C ATOM 800 O THR A 469 41.742 16.063 -4.797 1.00 0.00 O ATOM 801 CB THR A 469 43.938 14.657 -2.472 1.00 0.00 C ATOM 802 OG1 THR A 469 45.257 14.394 -2.973 1.00 0.00 O ATOM 803 CG2 THR A 469 43.678 13.793 -1.248 1.00 0.00 C ATOM 0 H THR A 469 44.224 13.035 -4.478 1.00 0.00 H new ATOM 0 HA THR A 469 41.929 14.233 -3.106 1.00 0.00 H new ATOM 0 HB THR A 469 43.854 15.704 -2.183 1.00 0.00 H new ATOM 0 HG1 THR A 469 45.916 14.581 -2.273 1.00 0.00 H new ATOM 0 HG21 THR A 469 44.420 14.015 -0.482 1.00 0.00 H new ATOM 0 HG22 THR A 469 42.681 14.003 -0.860 1.00 0.00 H new ATOM 0 HG23 THR A 469 43.745 12.741 -1.524 1.00 0.00 H new ATOM 811 N GLU A 470 43.961 15.923 -5.057 1.00 0.00 N ATOM 812 CA GLU A 470 44.054 17.020 -5.979 1.00 0.00 C ATOM 813 C GLU A 470 45.388 16.981 -6.689 1.00 0.00 C ATOM 814 O GLU A 470 46.321 16.322 -6.222 1.00 0.00 O ATOM 815 CB GLU A 470 43.932 18.330 -5.217 1.00 0.00 C ATOM 816 CG GLU A 470 44.996 18.514 -4.145 1.00 0.00 C ATOM 817 CD GLU A 470 44.849 19.815 -3.402 1.00 0.00 C ATOM 818 OE1 GLU A 470 44.025 19.882 -2.473 1.00 0.00 O ATOM 819 OE2 GLU A 470 45.568 20.777 -3.734 1.00 0.00 O ATOM 0 H GLU A 470 44.855 15.478 -4.850 1.00 0.00 H new ATOM 0 HA GLU A 470 43.251 16.942 -6.712 1.00 0.00 H new ATOM 0 HB2 GLU A 470 43.993 19.158 -5.923 1.00 0.00 H new ATOM 0 HB3 GLU A 470 42.947 18.379 -4.752 1.00 0.00 H new ATOM 0 HG2 GLU A 470 44.940 17.687 -3.437 1.00 0.00 H new ATOM 0 HG3 GLU A 470 45.983 18.473 -4.606 1.00 0.00 H new ATOM 826 N TRP A 471 45.485 17.665 -7.814 1.00 0.00 N ATOM 827 CA TRP A 471 46.748 17.768 -8.495 1.00 0.00 C ATOM 828 C TRP A 471 47.645 18.705 -7.688 1.00 0.00 C ATOM 829 O TRP A 471 47.236 19.809 -7.322 1.00 0.00 O ATOM 830 CB TRP A 471 46.567 18.264 -9.959 1.00 0.00 C ATOM 831 CG TRP A 471 46.411 19.756 -10.118 1.00 0.00 C ATOM 832 CD1 TRP A 471 47.400 20.644 -10.429 1.00 0.00 C ATOM 833 CD2 TRP A 471 45.208 20.533 -9.980 1.00 0.00 C ATOM 834 NE1 TRP A 471 46.895 21.916 -10.486 1.00 0.00 N ATOM 835 CE2 TRP A 471 45.554 21.878 -10.218 1.00 0.00 C ATOM 836 CE3 TRP A 471 43.880 20.226 -9.681 1.00 0.00 C ATOM 837 CZ2 TRP A 471 44.621 22.909 -10.164 1.00 0.00 C ATOM 838 CZ3 TRP A 471 42.956 21.251 -9.629 1.00 0.00 C ATOM 839 CH2 TRP A 471 43.330 22.577 -9.869 1.00 0.00 C ATOM 0 H TRP A 471 44.710 18.150 -8.266 1.00 0.00 H new ATOM 0 HA TRP A 471 47.213 16.785 -8.565 1.00 0.00 H new ATOM 0 HB2 TRP A 471 47.428 17.941 -10.544 1.00 0.00 H new ATOM 0 HB3 TRP A 471 45.690 17.776 -10.385 1.00 0.00 H new ATOM 0 HD1 TRP A 471 48.433 20.381 -10.605 1.00 0.00 H new ATOM 0 HE1 TRP A 471 47.433 22.757 -10.695 1.00 0.00 H new ATOM 0 HE3 TRP A 471 43.580 19.205 -9.494 1.00 0.00 H new ATOM 0 HZ2 TRP A 471 44.908 23.934 -10.349 1.00 0.00 H new ATOM 0 HZ3 TRP A 471 41.925 21.024 -9.399 1.00 0.00 H new ATOM 0 HH2 TRP A 471 42.582 23.355 -9.820 1.00 0.00 H new ATOM 850 N THR A 472 48.828 18.258 -7.365 1.00 0.00 N ATOM 851 CA THR A 472 49.726 19.053 -6.562 1.00 0.00 C ATOM 852 C THR A 472 51.096 19.148 -7.205 1.00 0.00 C ATOM 853 O THR A 472 51.473 18.298 -8.015 1.00 0.00 O ATOM 854 CB THR A 472 49.847 18.479 -5.121 1.00 0.00 C ATOM 855 OG1 THR A 472 50.815 19.218 -4.365 1.00 0.00 O ATOM 856 CG2 THR A 472 50.238 17.009 -5.145 1.00 0.00 C ATOM 0 H THR A 472 49.195 17.348 -7.644 1.00 0.00 H new ATOM 0 HA THR A 472 49.306 20.057 -6.499 1.00 0.00 H new ATOM 0 HB THR A 472 48.870 18.573 -4.647 1.00 0.00 H new ATOM 0 HG1 THR A 472 50.878 18.845 -3.461 1.00 0.00 H new ATOM 0 HG21 THR A 472 50.315 16.636 -4.124 1.00 0.00 H new ATOM 0 HG22 THR A 472 49.480 16.440 -5.683 1.00 0.00 H new ATOM 0 HG23 THR A 472 51.200 16.896 -5.646 1.00 0.00 H new ATOM 864 N ARG A 473 51.842 20.183 -6.843 1.00 0.00 N ATOM 865 CA ARG A 473 53.171 20.387 -7.384 1.00 0.00 C ATOM 866 C ARG A 473 54.130 19.304 -6.908 1.00 0.00 C ATOM 867 O ARG A 473 55.188 19.092 -7.500 1.00 0.00 O ATOM 868 CB ARG A 473 53.695 21.779 -7.041 1.00 0.00 C ATOM 869 CG ARG A 473 52.901 22.895 -7.702 1.00 0.00 C ATOM 870 CD ARG A 473 53.607 24.230 -7.584 1.00 0.00 C ATOM 871 NE ARG A 473 53.703 24.692 -6.201 1.00 0.00 N ATOM 872 CZ ARG A 473 54.723 25.402 -5.719 1.00 0.00 C ATOM 873 NH1 ARG A 473 55.777 25.671 -6.488 1.00 0.00 N ATOM 874 NH2 ARG A 473 54.695 25.832 -4.466 1.00 0.00 N ATOM 0 H ARG A 473 51.545 20.894 -6.175 1.00 0.00 H new ATOM 0 HA ARG A 473 53.104 20.315 -8.470 1.00 0.00 H new ATOM 0 HB2 ARG A 473 53.669 21.914 -5.960 1.00 0.00 H new ATOM 0 HB3 ARG A 473 54.739 21.853 -7.347 1.00 0.00 H new ATOM 0 HG2 ARG A 473 52.746 22.657 -8.754 1.00 0.00 H new ATOM 0 HG3 ARG A 473 51.915 22.963 -7.242 1.00 0.00 H new ATOM 0 HD2 ARG A 473 54.608 24.146 -8.006 1.00 0.00 H new ATOM 0 HD3 ARG A 473 53.073 24.973 -8.176 1.00 0.00 H new ATOM 0 HE ARG A 473 52.942 24.456 -5.564 1.00 0.00 H new ATOM 0 HH11 ARG A 473 55.806 25.333 -7.450 1.00 0.00 H new ATOM 0 HH12 ARG A 473 56.555 26.215 -6.115 1.00 0.00 H new ATOM 0 HH21 ARG A 473 53.894 25.620 -3.872 1.00 0.00 H new ATOM 0 HH22 ARG A 473 55.475 26.375 -4.096 1.00 0.00 H new ATOM 888 N ASP A 474 53.743 18.610 -5.843 1.00 0.00 N ATOM 889 CA ASP A 474 54.533 17.499 -5.318 1.00 0.00 C ATOM 890 C ASP A 474 54.505 16.326 -6.284 1.00 0.00 C ATOM 891 O ASP A 474 55.466 15.555 -6.378 1.00 0.00 O ATOM 892 CB ASP A 474 54.000 17.041 -3.960 1.00 0.00 C ATOM 893 CG ASP A 474 54.311 18.001 -2.842 1.00 0.00 C ATOM 894 OD1 ASP A 474 55.399 17.888 -2.246 1.00 0.00 O ATOM 895 OD2 ASP A 474 53.469 18.866 -2.542 1.00 0.00 O ATOM 0 H ASP A 474 52.885 18.797 -5.324 1.00 0.00 H new ATOM 0 HA ASP A 474 55.558 17.850 -5.197 1.00 0.00 H new ATOM 0 HB2 ASP A 474 52.920 16.910 -4.027 1.00 0.00 H new ATOM 0 HB3 ASP A 474 54.425 16.066 -3.721 1.00 0.00 H new ATOM 900 N CYS A 475 53.402 16.198 -7.005 1.00 0.00 N ATOM 901 CA CYS A 475 53.221 15.113 -7.950 1.00 0.00 C ATOM 902 C CYS A 475 53.666 15.513 -9.363 1.00 0.00 C ATOM 903 O CYS A 475 53.543 14.732 -10.304 1.00 0.00 O ATOM 904 CB CYS A 475 51.752 14.666 -7.959 1.00 0.00 C ATOM 905 SG CYS A 475 51.188 13.871 -6.411 1.00 0.00 S ATOM 0 H CYS A 475 52.612 16.841 -6.950 1.00 0.00 H new ATOM 0 HA CYS A 475 53.849 14.281 -7.631 1.00 0.00 H new ATOM 0 HB2 CYS A 475 51.123 15.534 -8.156 1.00 0.00 H new ATOM 0 HB3 CYS A 475 51.603 13.970 -8.785 1.00 0.00 H new ATOM 0 HG CYS A 475 49.982 13.414 -6.572 1.00 0.00 H new ATOM 910 N MET A 476 54.181 16.714 -9.509 1.00 0.00 N ATOM 911 CA MET A 476 54.625 17.183 -10.814 1.00 0.00 C ATOM 912 C MET A 476 55.884 16.462 -11.264 1.00 0.00 C ATOM 913 O MET A 476 56.940 16.588 -10.645 1.00 0.00 O ATOM 914 CB MET A 476 54.854 18.695 -10.815 1.00 0.00 C ATOM 915 CG MET A 476 53.580 19.515 -10.839 1.00 0.00 C ATOM 916 SD MET A 476 53.888 21.291 -10.762 1.00 0.00 S ATOM 917 CE MET A 476 54.740 21.561 -12.316 1.00 0.00 C ATOM 0 H MET A 476 54.304 17.383 -8.749 1.00 0.00 H new ATOM 0 HA MET A 476 53.829 16.956 -11.523 1.00 0.00 H new ATOM 0 HB2 MET A 476 55.430 18.965 -9.930 1.00 0.00 H new ATOM 0 HB3 MET A 476 55.459 18.959 -11.682 1.00 0.00 H new ATOM 0 HG2 MET A 476 53.024 19.287 -11.748 1.00 0.00 H new ATOM 0 HG3 MET A 476 52.950 19.224 -9.998 1.00 0.00 H new ATOM 0 HE1 MET A 476 54.745 22.626 -12.548 1.00 0.00 H new ATOM 0 HE2 MET A 476 55.766 21.203 -12.235 1.00 0.00 H new ATOM 0 HE3 MET A 476 54.228 21.019 -13.111 1.00 0.00 H new ATOM 927 N GLY A 477 55.757 15.681 -12.326 1.00 0.00 N ATOM 928 CA GLY A 477 56.899 14.989 -12.888 1.00 0.00 C ATOM 929 C GLY A 477 57.157 13.634 -12.259 1.00 0.00 C ATOM 930 O GLY A 477 57.312 12.636 -12.962 1.00 0.00 O ATOM 0 H GLY A 477 54.876 15.513 -12.812 1.00 0.00 H new ATOM 0 HA2 GLY A 477 56.744 14.859 -13.959 1.00 0.00 H new ATOM 0 HA3 GLY A 477 57.786 15.611 -12.767 1.00 0.00 H new ATOM 934 N ALA A 478 57.193 13.595 -10.938 1.00 0.00 N ATOM 935 CA ALA A 478 57.477 12.360 -10.210 1.00 0.00 C ATOM 936 C ALA A 478 56.228 11.498 -10.043 1.00 0.00 C ATOM 937 O ALA A 478 56.272 10.435 -9.416 1.00 0.00 O ATOM 938 CB ALA A 478 58.085 12.680 -8.853 1.00 0.00 C ATOM 0 H ALA A 478 57.029 14.406 -10.341 1.00 0.00 H new ATOM 0 HA ALA A 478 58.193 11.786 -10.798 1.00 0.00 H new ATOM 0 HB1 ALA A 478 58.292 11.752 -8.319 1.00 0.00 H new ATOM 0 HB2 ALA A 478 59.013 13.234 -8.992 1.00 0.00 H new ATOM 0 HB3 ALA A 478 57.386 13.283 -8.274 1.00 0.00 H new ATOM 944 N HIS A 479 55.126 11.948 -10.606 1.00 0.00 N ATOM 945 CA HIS A 479 53.871 11.230 -10.501 1.00 0.00 C ATOM 946 C HIS A 479 53.250 11.085 -11.879 1.00 0.00 C ATOM 947 O HIS A 479 53.213 9.995 -12.432 1.00 0.00 O ATOM 948 CB HIS A 479 52.942 11.989 -9.581 1.00 0.00 C ATOM 949 CG HIS A 479 51.873 11.201 -8.919 1.00 0.00 C ATOM 950 ND1 HIS A 479 50.750 10.739 -9.554 1.00 0.00 N ATOM 951 CD2 HIS A 479 51.732 10.875 -7.615 1.00 0.00 C ATOM 952 CE1 HIS A 479 49.971 10.173 -8.632 1.00 0.00 C ATOM 953 NE2 HIS A 479 50.520 10.232 -7.439 1.00 0.00 N ATOM 0 H HIS A 479 55.073 12.813 -11.144 1.00 0.00 H new ATOM 0 HA HIS A 479 54.045 10.235 -10.091 1.00 0.00 H new ATOM 0 HB2 HIS A 479 53.543 12.465 -8.807 1.00 0.00 H new ATOM 0 HB3 HIS A 479 52.471 12.787 -10.155 1.00 0.00 H new ATOM 0 HD1 HIS A 479 50.547 10.814 -10.551 1.00 0.00 H new ATOM 0 HD2 HIS A 479 52.450 11.083 -6.836 1.00 0.00 H new ATOM 0 HE1 HIS A 479 49.011 9.723 -8.839 1.00 0.00 H new ATOM 961 N TRP A 480 52.767 12.185 -12.445 1.00 0.00 N ATOM 962 CA TRP A 480 52.199 12.123 -13.773 1.00 0.00 C ATOM 963 C TRP A 480 53.279 12.121 -14.832 1.00 0.00 C ATOM 964 O TRP A 480 54.308 12.793 -14.688 1.00 0.00 O ATOM 965 CB TRP A 480 51.192 13.231 -14.048 1.00 0.00 C ATOM 966 CG TRP A 480 51.530 14.562 -13.484 1.00 0.00 C ATOM 967 CD1 TRP A 480 52.467 15.454 -13.926 1.00 0.00 C ATOM 968 CD2 TRP A 480 50.890 15.160 -12.385 1.00 0.00 C ATOM 969 NE1 TRP A 480 52.438 16.579 -13.145 1.00 0.00 N ATOM 970 CE2 TRP A 480 51.470 16.419 -12.185 1.00 0.00 C ATOM 971 CE3 TRP A 480 49.876 14.738 -11.550 1.00 0.00 C ATOM 972 CZ2 TRP A 480 51.057 17.269 -11.168 1.00 0.00 C ATOM 973 CZ3 TRP A 480 49.458 15.575 -10.535 1.00 0.00 C ATOM 974 CH2 TRP A 480 50.047 16.832 -10.353 1.00 0.00 C ATOM 0 H TRP A 480 52.759 13.108 -12.011 1.00 0.00 H new ATOM 0 HA TRP A 480 51.653 11.181 -13.819 1.00 0.00 H new ATOM 0 HB2 TRP A 480 51.077 13.333 -15.127 1.00 0.00 H new ATOM 0 HB3 TRP A 480 50.224 12.924 -13.652 1.00 0.00 H new ATOM 0 HD1 TRP A 480 53.130 15.296 -14.764 1.00 0.00 H new ATOM 0 HE1 TRP A 480 53.035 17.398 -13.258 1.00 0.00 H new ATOM 0 HE3 TRP A 480 49.417 13.770 -11.688 1.00 0.00 H new ATOM 0 HZ2 TRP A 480 51.514 18.237 -11.025 1.00 0.00 H new ATOM 0 HZ3 TRP A 480 48.667 15.256 -9.873 1.00 0.00 H new ATOM 0 HH2 TRP A 480 49.698 17.470 -9.554 1.00 0.00 H new ATOM 985 N PHE A 481 53.038 11.347 -15.888 1.00 0.00 N ATOM 986 CA PHE A 481 53.956 11.209 -17.017 1.00 0.00 C ATOM 987 C PHE A 481 55.280 10.593 -16.571 1.00 0.00 C ATOM 988 O PHE A 481 56.293 10.687 -17.270 1.00 0.00 O ATOM 989 CB PHE A 481 54.192 12.563 -17.708 1.00 0.00 C ATOM 990 CG PHE A 481 52.929 13.248 -18.162 1.00 0.00 C ATOM 991 CD1 PHE A 481 52.357 12.937 -19.379 1.00 0.00 C ATOM 992 CD2 PHE A 481 52.321 14.203 -17.368 1.00 0.00 C ATOM 993 CE1 PHE A 481 51.200 13.568 -19.794 1.00 0.00 C ATOM 994 CE2 PHE A 481 51.165 14.835 -17.775 1.00 0.00 C ATOM 995 CZ PHE A 481 50.604 14.516 -18.991 1.00 0.00 C ATOM 0 H PHE A 481 52.189 10.791 -15.985 1.00 0.00 H new ATOM 0 HA PHE A 481 53.494 10.537 -17.741 1.00 0.00 H new ATOM 0 HB2 PHE A 481 54.724 13.222 -17.021 1.00 0.00 H new ATOM 0 HB3 PHE A 481 54.841 12.411 -18.571 1.00 0.00 H new ATOM 0 HD1 PHE A 481 52.818 12.194 -20.013 1.00 0.00 H new ATOM 0 HD2 PHE A 481 52.758 14.458 -16.414 1.00 0.00 H new ATOM 0 HE1 PHE A 481 50.762 13.318 -20.749 1.00 0.00 H new ATOM 0 HE2 PHE A 481 50.701 15.577 -17.142 1.00 0.00 H new ATOM 0 HZ PHE A 481 49.699 15.008 -19.315 1.00 0.00 H new ATOM 1005 N GLY A 482 55.251 9.940 -15.418 1.00 0.00 N ATOM 1006 CA GLY A 482 56.435 9.322 -14.878 1.00 0.00 C ATOM 1007 C GLY A 482 56.819 8.073 -15.629 1.00 0.00 C ATOM 1008 O GLY A 482 55.918 7.408 -16.184 1.00 0.00 O ATOM 1009 OXT GLY A 482 58.019 7.745 -15.669 1.00 0.00 O ATOM 0 H GLY A 482 54.415 9.829 -14.844 1.00 0.00 H new ATOM 0 HA2 GLY A 482 57.261 10.032 -14.912 1.00 0.00 H new ATOM 0 HA3 GLY A 482 56.268 9.076 -13.829 1.00 0.00 H new