USER MOD reduce.3.24.130724 H: found=0, std=0, add=443, rem=0, adj=21 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 -57:sc= -1.89! USER MOD Set 1.2: A 467 CYS SG : rot 155:sc= 0.303 USER MOD Set 1.3: A 475 CYS SG : rot -117:sc= -1.56 USER MOD Set 1.4: A 479 HIS : no HD1:sc= -8.03! C(o=-11!,f=-14!) USER MOD Set 2.1: A 436 CYS SG : rot 156:sc= 0.168 USER MOD Set 2.2: A 439 CYS SG : rot -40:sc= 1.28 USER MOD Set 2.3: A 441 THR OG1 : rot -74:sc= 1.06 USER MOD Set 2.4: A 454 CYS SG : rot -176:sc= 0.64 USER MOD Set 2.5: A 459 CYS SG : rot 152:sc= -0.36 USER MOD Single : A 425 SER OG : rot 180:sc= 0 USER MOD Single : A 426 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 432 SER OG : rot 180:sc= 0.00321 USER MOD Single : A 433 THR OG1 : rot 180:sc= 0 USER MOD Single : A 434 LYS NZ :NH3+ 175:sc= -0.0737 (180deg=-0.0887) USER MOD Single : A 438 LYS NZ :NH3+ 165:sc= -0.0419 (180deg=-0.275) USER MOD Single : A 443 THR OG1 : rot 180:sc= 0 USER MOD Single : A 449 CYS SG : rot -162:sc= 1.03 USER MOD Single : A 450 MET CE :methyl 172:sc= -0.624 (180deg=-0.864) USER MOD Single : A 451 HIS : no HD1:sc= 0 X(o=0,f=-0.0046) USER MOD Single : A 452 MET CE :methyl 161:sc= -1.77 (180deg=-2.34!) USER MOD Single : A 455 THR OG1 : rot 180:sc= 0 USER MOD Single : A 468 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 469 THR OG1 : rot 180:sc= 0 USER MOD Single : A 472 THR OG1 : rot 77:sc= 0.357 USER MOD Single : A 476 MET CE :methyl -159:sc= -0.118 (180deg=-0.678) USER MOD ----------------------------------------------------------------- ATOM 31 N GLU A 418 9.446 -15.569 -8.264 1.00 0.00 N ATOM 32 CA GLU A 418 10.839 -15.186 -8.181 1.00 0.00 C ATOM 33 C GLU A 418 10.991 -13.683 -8.003 1.00 0.00 C ATOM 34 O GLU A 418 10.250 -12.899 -8.600 1.00 0.00 O ATOM 35 CB GLU A 418 11.607 -15.654 -9.427 1.00 0.00 C ATOM 36 CG GLU A 418 11.742 -17.174 -9.569 1.00 0.00 C ATOM 37 CD GLU A 418 10.445 -17.878 -9.937 1.00 0.00 C ATOM 38 OE1 GLU A 418 9.685 -18.269 -9.018 1.00 0.00 O ATOM 39 OE2 GLU A 418 10.187 -18.058 -11.143 1.00 0.00 O ATOM 0 HA GLU A 418 11.263 -15.675 -7.304 1.00 0.00 H new ATOM 0 HB2 GLU A 418 11.105 -15.264 -10.313 1.00 0.00 H new ATOM 0 HB3 GLU A 418 12.605 -15.216 -9.407 1.00 0.00 H new ATOM 0 HG2 GLU A 418 12.491 -17.392 -10.330 1.00 0.00 H new ATOM 0 HG3 GLU A 418 12.113 -17.585 -8.630 1.00 0.00 H new ATOM 46 N ALA A 419 11.947 -13.294 -7.181 1.00 0.00 N ATOM 47 CA ALA A 419 12.200 -11.895 -6.908 1.00 0.00 C ATOM 48 C ALA A 419 13.219 -11.331 -7.890 1.00 0.00 C ATOM 49 O ALA A 419 13.642 -12.019 -8.819 1.00 0.00 O ATOM 50 CB ALA A 419 12.691 -11.723 -5.478 1.00 0.00 C ATOM 0 H ALA A 419 12.566 -13.936 -6.687 1.00 0.00 H new ATOM 0 HA ALA A 419 11.268 -11.344 -7.030 1.00 0.00 H new ATOM 0 HB1 ALA A 419 12.879 -10.667 -5.282 1.00 0.00 H new ATOM 0 HB2 ALA A 419 11.933 -12.091 -4.786 1.00 0.00 H new ATOM 0 HB3 ALA A 419 13.613 -12.287 -5.340 1.00 0.00 H new ATOM 56 N ARG A 420 13.601 -10.084 -7.685 1.00 0.00 N ATOM 57 CA ARG A 420 14.567 -9.420 -8.549 1.00 0.00 C ATOM 58 C ARG A 420 15.960 -10.000 -8.340 1.00 0.00 C ATOM 59 O ARG A 420 16.538 -9.881 -7.259 1.00 0.00 O ATOM 60 CB ARG A 420 14.574 -7.911 -8.265 1.00 0.00 C ATOM 61 CG ARG A 420 15.555 -7.095 -9.110 1.00 0.00 C ATOM 62 CD ARG A 420 15.214 -7.141 -10.597 1.00 0.00 C ATOM 63 NE ARG A 420 15.942 -8.196 -11.314 1.00 0.00 N ATOM 64 CZ ARG A 420 15.522 -8.761 -12.451 1.00 0.00 C ATOM 65 NH1 ARG A 420 14.364 -8.403 -12.986 1.00 0.00 N ATOM 66 NH2 ARG A 420 16.268 -9.683 -13.051 1.00 0.00 N ATOM 0 H ARG A 420 13.255 -9.504 -6.921 1.00 0.00 H new ATOM 0 HA ARG A 420 14.277 -9.586 -9.587 1.00 0.00 H new ATOM 0 HB2 ARG A 420 13.569 -7.522 -8.427 1.00 0.00 H new ATOM 0 HB3 ARG A 420 14.810 -7.756 -7.212 1.00 0.00 H new ATOM 0 HG2 ARG A 420 15.550 -6.059 -8.770 1.00 0.00 H new ATOM 0 HG3 ARG A 420 16.565 -7.475 -8.959 1.00 0.00 H new ATOM 0 HD2 ARG A 420 14.142 -7.301 -10.715 1.00 0.00 H new ATOM 0 HD3 ARG A 420 15.444 -6.176 -11.048 1.00 0.00 H new ATOM 0 HE ARG A 420 16.825 -8.519 -10.919 1.00 0.00 H new ATOM 0 HH11 ARG A 420 13.789 -7.694 -12.531 1.00 0.00 H new ATOM 0 HH12 ARG A 420 14.047 -8.836 -13.853 1.00 0.00 H new ATOM 0 HH21 ARG A 420 17.161 -9.960 -12.644 1.00 0.00 H new ATOM 0 HH22 ARG A 420 15.947 -10.114 -13.918 1.00 0.00 H new ATOM 80 N TRP A 421 16.484 -10.647 -9.363 1.00 0.00 N ATOM 81 CA TRP A 421 17.824 -11.188 -9.301 1.00 0.00 C ATOM 82 C TRP A 421 18.789 -10.298 -10.073 1.00 0.00 C ATOM 83 O TRP A 421 18.437 -9.757 -11.128 1.00 0.00 O ATOM 84 CB TRP A 421 17.871 -12.644 -9.818 1.00 0.00 C ATOM 85 CG TRP A 421 17.414 -12.827 -11.237 1.00 0.00 C ATOM 86 CD1 TRP A 421 18.101 -12.495 -12.370 1.00 0.00 C ATOM 87 CD2 TRP A 421 16.182 -13.412 -11.677 1.00 0.00 C ATOM 88 NE1 TRP A 421 17.365 -12.814 -13.480 1.00 0.00 N ATOM 89 CE2 TRP A 421 16.186 -13.381 -13.084 1.00 0.00 C ATOM 90 CE3 TRP A 421 15.074 -13.954 -11.020 1.00 0.00 C ATOM 91 CZ2 TRP A 421 15.127 -13.869 -13.843 1.00 0.00 C ATOM 92 CZ3 TRP A 421 14.025 -14.440 -11.778 1.00 0.00 C ATOM 93 CH2 TRP A 421 14.058 -14.394 -13.174 1.00 0.00 C ATOM 0 H TRP A 421 16.001 -10.810 -10.246 1.00 0.00 H new ATOM 0 HA TRP A 421 18.134 -11.208 -8.256 1.00 0.00 H new ATOM 0 HB2 TRP A 421 18.893 -13.012 -9.731 1.00 0.00 H new ATOM 0 HB3 TRP A 421 17.252 -13.264 -9.170 1.00 0.00 H new ATOM 0 HD1 TRP A 421 19.083 -12.046 -12.388 1.00 0.00 H new ATOM 0 HE1 TRP A 421 17.651 -12.654 -14.446 1.00 0.00 H new ATOM 0 HE3 TRP A 421 15.038 -13.992 -9.941 1.00 0.00 H new ATOM 0 HZ2 TRP A 421 15.149 -13.834 -14.922 1.00 0.00 H new ATOM 0 HZ3 TRP A 421 13.164 -14.863 -11.282 1.00 0.00 H new ATOM 0 HH2 TRP A 421 13.221 -14.782 -13.736 1.00 0.00 H new ATOM 104 N ASP A 422 19.981 -10.121 -9.525 1.00 0.00 N ATOM 105 CA ASP A 422 21.026 -9.316 -10.157 1.00 0.00 C ATOM 106 C ASP A 422 22.324 -9.490 -9.404 1.00 0.00 C ATOM 107 O ASP A 422 22.350 -10.119 -8.341 1.00 0.00 O ATOM 108 CB ASP A 422 20.646 -7.822 -10.210 1.00 0.00 C ATOM 109 CG ASP A 422 20.573 -7.171 -8.843 1.00 0.00 C ATOM 110 OD1 ASP A 422 21.630 -6.802 -8.292 1.00 0.00 O ATOM 111 OD2 ASP A 422 19.454 -7.015 -8.312 1.00 0.00 O ATOM 0 H ASP A 422 20.255 -10.529 -8.631 1.00 0.00 H new ATOM 0 HA ASP A 422 21.142 -9.663 -11.184 1.00 0.00 H new ATOM 0 HB2 ASP A 422 21.377 -7.290 -10.819 1.00 0.00 H new ATOM 0 HB3 ASP A 422 19.681 -7.717 -10.706 1.00 0.00 H new ATOM 116 N GLU A 423 23.394 -8.935 -9.938 1.00 0.00 N ATOM 117 CA GLU A 423 24.703 -9.046 -9.319 1.00 0.00 C ATOM 118 C GLU A 423 25.610 -7.911 -9.766 1.00 0.00 C ATOM 119 O GLU A 423 25.393 -7.304 -10.817 1.00 0.00 O ATOM 120 CB GLU A 423 25.343 -10.384 -9.684 1.00 0.00 C ATOM 121 CG GLU A 423 25.428 -10.615 -11.179 1.00 0.00 C ATOM 122 CD GLU A 423 26.110 -11.906 -11.537 1.00 0.00 C ATOM 123 OE1 GLU A 423 25.507 -12.977 -11.327 1.00 0.00 O ATOM 124 OE2 GLU A 423 27.252 -11.858 -12.046 1.00 0.00 O ATOM 0 H GLU A 423 23.383 -8.399 -10.806 1.00 0.00 H new ATOM 0 HA GLU A 423 24.574 -8.986 -8.238 1.00 0.00 H new ATOM 0 HB2 GLU A 423 26.345 -10.428 -9.258 1.00 0.00 H new ATOM 0 HB3 GLU A 423 24.768 -11.191 -9.230 1.00 0.00 H new ATOM 0 HG2 GLU A 423 24.422 -10.613 -11.599 1.00 0.00 H new ATOM 0 HG3 GLU A 423 25.967 -9.786 -11.639 1.00 0.00 H new ATOM 131 N ALA A 424 26.616 -7.635 -8.966 1.00 0.00 N ATOM 132 CA ALA A 424 27.599 -6.623 -9.278 1.00 0.00 C ATOM 133 C ALA A 424 28.975 -7.127 -8.880 1.00 0.00 C ATOM 134 O ALA A 424 29.524 -6.741 -7.854 1.00 0.00 O ATOM 135 CB ALA A 424 27.276 -5.313 -8.568 1.00 0.00 C ATOM 0 H ALA A 424 26.775 -8.109 -8.077 1.00 0.00 H new ATOM 0 HA ALA A 424 27.583 -6.426 -10.350 1.00 0.00 H new ATOM 0 HB1 ALA A 424 28.031 -4.567 -8.819 1.00 0.00 H new ATOM 0 HB2 ALA A 424 26.296 -4.959 -8.887 1.00 0.00 H new ATOM 0 HB3 ALA A 424 27.271 -5.475 -7.490 1.00 0.00 H new ATOM 141 N SER A 425 29.510 -8.024 -9.680 1.00 0.00 N ATOM 142 CA SER A 425 30.791 -8.635 -9.395 1.00 0.00 C ATOM 143 C SER A 425 31.837 -8.218 -10.428 1.00 0.00 C ATOM 144 O SER A 425 32.770 -8.968 -10.730 1.00 0.00 O ATOM 145 CB SER A 425 30.626 -10.153 -9.378 1.00 0.00 C ATOM 146 OG SER A 425 29.613 -10.539 -8.461 1.00 0.00 O ATOM 0 H SER A 425 29.072 -8.349 -10.542 1.00 0.00 H new ATOM 0 HA SER A 425 31.140 -8.296 -8.420 1.00 0.00 H new ATOM 0 HB2 SER A 425 30.373 -10.507 -10.377 1.00 0.00 H new ATOM 0 HB3 SER A 425 31.570 -10.623 -9.103 1.00 0.00 H new ATOM 0 HG SER A 425 29.522 -11.515 -8.466 1.00 0.00 H new ATOM 152 N ASN A 426 31.701 -6.996 -10.930 1.00 0.00 N ATOM 153 CA ASN A 426 32.599 -6.473 -11.964 1.00 0.00 C ATOM 154 C ASN A 426 33.892 -5.927 -11.356 1.00 0.00 C ATOM 155 O ASN A 426 34.747 -5.406 -12.064 1.00 0.00 O ATOM 156 CB ASN A 426 31.901 -5.367 -12.768 1.00 0.00 C ATOM 157 CG ASN A 426 30.618 -5.835 -13.433 1.00 0.00 C ATOM 158 OD1 ASN A 426 29.532 -5.770 -12.842 1.00 0.00 O ATOM 159 ND2 ASN A 426 30.725 -6.295 -14.664 1.00 0.00 N ATOM 0 H ASN A 426 30.974 -6.342 -10.638 1.00 0.00 H new ATOM 0 HA ASN A 426 32.853 -7.299 -12.628 1.00 0.00 H new ATOM 0 HB2 ASN A 426 31.676 -4.531 -12.106 1.00 0.00 H new ATOM 0 HB3 ASN A 426 32.584 -4.994 -13.531 1.00 0.00 H new ATOM 0 HD21 ASN A 426 29.895 -6.613 -15.163 1.00 0.00 H new ATOM 0 HD22 ASN A 426 31.638 -6.333 -15.117 1.00 0.00 H new ATOM 166 N VAL A 427 34.041 -6.083 -10.046 1.00 0.00 N ATOM 167 CA VAL A 427 35.221 -5.587 -9.328 1.00 0.00 C ATOM 168 C VAL A 427 36.456 -6.474 -9.565 1.00 0.00 C ATOM 169 O VAL A 427 37.484 -6.322 -8.900 1.00 0.00 O ATOM 170 CB VAL A 427 34.949 -5.479 -7.810 1.00 0.00 C ATOM 171 CG1 VAL A 427 33.834 -4.480 -7.542 1.00 0.00 C ATOM 172 CG2 VAL A 427 34.599 -6.841 -7.221 1.00 0.00 C ATOM 0 H VAL A 427 33.357 -6.552 -9.451 1.00 0.00 H new ATOM 0 HA VAL A 427 35.430 -4.594 -9.726 1.00 0.00 H new ATOM 0 HB VAL A 427 35.859 -5.125 -7.325 1.00 0.00 H new ATOM 0 HG11 VAL A 427 33.654 -4.415 -6.469 1.00 0.00 H new ATOM 0 HG12 VAL A 427 34.124 -3.500 -7.921 1.00 0.00 H new ATOM 0 HG13 VAL A 427 32.923 -4.808 -8.043 1.00 0.00 H new ATOM 0 HG21 VAL A 427 34.412 -6.738 -6.152 1.00 0.00 H new ATOM 0 HG22 VAL A 427 33.706 -7.230 -7.710 1.00 0.00 H new ATOM 0 HG23 VAL A 427 35.429 -7.530 -7.380 1.00 0.00 H new ATOM 237 N VAL A 431 37.915 -0.747 -12.496 1.00 0.00 N ATOM 238 CA VAL A 431 36.716 -0.121 -13.018 1.00 0.00 C ATOM 239 C VAL A 431 37.050 0.903 -14.118 1.00 0.00 C ATOM 240 O VAL A 431 38.046 1.635 -14.027 1.00 0.00 O ATOM 241 CB VAL A 431 35.892 0.536 -11.877 1.00 0.00 C ATOM 242 CG1 VAL A 431 36.664 1.659 -11.208 1.00 0.00 C ATOM 243 CG2 VAL A 431 34.537 1.018 -12.383 1.00 0.00 C ATOM 0 HA VAL A 431 36.105 -0.902 -13.470 1.00 0.00 H new ATOM 0 HB VAL A 431 35.711 -0.228 -11.121 1.00 0.00 H new ATOM 0 HG11 VAL A 431 36.057 2.096 -10.415 1.00 0.00 H new ATOM 0 HG12 VAL A 431 37.587 1.263 -10.783 1.00 0.00 H new ATOM 0 HG13 VAL A 431 36.904 2.425 -11.945 1.00 0.00 H new ATOM 0 HG21 VAL A 431 33.983 1.473 -11.562 1.00 0.00 H new ATOM 0 HG22 VAL A 431 34.685 1.754 -13.173 1.00 0.00 H new ATOM 0 HG23 VAL A 431 33.973 0.172 -12.776 1.00 0.00 H new ATOM 253 N SER A 432 36.236 0.914 -15.159 1.00 0.00 N ATOM 254 CA SER A 432 36.438 1.774 -16.315 1.00 0.00 C ATOM 255 C SER A 432 36.321 3.256 -15.948 1.00 0.00 C ATOM 256 O SER A 432 36.917 4.119 -16.596 1.00 0.00 O ATOM 257 CB SER A 432 35.427 1.407 -17.383 1.00 0.00 C ATOM 258 OG SER A 432 35.394 -0.004 -17.562 1.00 0.00 O ATOM 0 H SER A 432 35.409 0.322 -15.228 1.00 0.00 H new ATOM 0 HA SER A 432 37.449 1.620 -16.693 1.00 0.00 H new ATOM 0 HB2 SER A 432 34.439 1.768 -17.099 1.00 0.00 H new ATOM 0 HB3 SER A 432 35.686 1.894 -18.323 1.00 0.00 H new ATOM 0 HG SER A 432 34.737 -0.231 -18.253 1.00 0.00 H new ATOM 264 N THR A 433 35.564 3.542 -14.917 1.00 0.00 N ATOM 265 CA THR A 433 35.406 4.893 -14.455 1.00 0.00 C ATOM 266 C THR A 433 35.787 5.008 -12.990 1.00 0.00 C ATOM 267 O THR A 433 35.302 4.253 -12.152 1.00 0.00 O ATOM 268 CB THR A 433 33.974 5.391 -14.665 1.00 0.00 C ATOM 269 OG1 THR A 433 33.042 4.357 -14.311 1.00 0.00 O ATOM 270 CG2 THR A 433 33.760 5.809 -16.111 1.00 0.00 C ATOM 0 H THR A 433 35.045 2.848 -14.380 1.00 0.00 H new ATOM 0 HA THR A 433 36.075 5.521 -15.044 1.00 0.00 H new ATOM 0 HB THR A 433 33.810 6.259 -14.026 1.00 0.00 H new ATOM 0 HG1 THR A 433 32.127 4.681 -14.446 1.00 0.00 H new ATOM 0 HG21 THR A 433 32.736 6.160 -16.241 1.00 0.00 H new ATOM 0 HG22 THR A 433 34.453 6.611 -16.364 1.00 0.00 H new ATOM 0 HG23 THR A 433 33.937 4.956 -16.766 1.00 0.00 H new ATOM 278 N LYS A 434 36.661 5.935 -12.692 1.00 0.00 N ATOM 279 CA LYS A 434 37.114 6.147 -11.336 1.00 0.00 C ATOM 280 C LYS A 434 36.412 7.371 -10.763 1.00 0.00 C ATOM 281 O LYS A 434 36.332 8.400 -11.423 1.00 0.00 O ATOM 282 CB LYS A 434 38.640 6.338 -11.309 1.00 0.00 C ATOM 283 CG LYS A 434 39.422 5.235 -12.032 1.00 0.00 C ATOM 284 CD LYS A 434 39.311 3.886 -11.325 1.00 0.00 C ATOM 285 CE LYS A 434 40.522 3.595 -10.444 1.00 0.00 C ATOM 286 NZ LYS A 434 40.789 4.667 -9.445 1.00 0.00 N ATOM 0 H LYS A 434 37.079 6.564 -13.378 1.00 0.00 H new ATOM 0 HA LYS A 434 36.871 5.275 -10.728 1.00 0.00 H new ATOM 0 HB2 LYS A 434 38.883 7.298 -11.763 1.00 0.00 H new ATOM 0 HB3 LYS A 434 38.971 6.383 -10.272 1.00 0.00 H new ATOM 0 HG2 LYS A 434 39.051 5.139 -13.052 1.00 0.00 H new ATOM 0 HG3 LYS A 434 40.471 5.522 -12.100 1.00 0.00 H new ATOM 0 HD2 LYS A 434 38.408 3.871 -10.715 1.00 0.00 H new ATOM 0 HD3 LYS A 434 39.207 3.096 -12.068 1.00 0.00 H new ATOM 0 HE2 LYS A 434 40.366 2.651 -9.922 1.00 0.00 H new ATOM 0 HE3 LYS A 434 41.401 3.468 -11.076 1.00 0.00 H new ATOM 0 HZ1 LYS A 434 41.569 4.375 -8.822 1.00 0.00 H new ATOM 0 HZ2 LYS A 434 41.050 5.544 -9.939 1.00 0.00 H new ATOM 0 HZ3 LYS A 434 39.934 4.832 -8.876 1.00 0.00 H new ATOM 300 N PRO A 435 35.860 7.269 -9.549 1.00 0.00 N ATOM 301 CA PRO A 435 35.145 8.382 -8.920 1.00 0.00 C ATOM 302 C PRO A 435 36.051 9.579 -8.648 1.00 0.00 C ATOM 303 O PRO A 435 37.157 9.428 -8.110 1.00 0.00 O ATOM 304 CB PRO A 435 34.630 7.790 -7.601 1.00 0.00 C ATOM 305 CG PRO A 435 35.502 6.608 -7.344 1.00 0.00 C ATOM 306 CD PRO A 435 35.878 6.070 -8.695 1.00 0.00 C ATOM 0 HA PRO A 435 34.354 8.765 -9.565 1.00 0.00 H new ATOM 0 HB2 PRO A 435 34.698 8.515 -6.790 1.00 0.00 H new ATOM 0 HB3 PRO A 435 33.583 7.498 -7.681 1.00 0.00 H new ATOM 0 HG2 PRO A 435 36.388 6.893 -6.777 1.00 0.00 H new ATOM 0 HG3 PRO A 435 34.976 5.855 -6.757 1.00 0.00 H new ATOM 0 HD2 PRO A 435 36.861 5.599 -8.682 1.00 0.00 H new ATOM 0 HD3 PRO A 435 35.169 5.318 -9.041 1.00 0.00 H new ATOM 314 N CYS A 436 35.581 10.756 -9.041 1.00 0.00 N ATOM 315 CA CYS A 436 36.297 11.995 -8.812 1.00 0.00 C ATOM 316 C CYS A 436 36.346 12.290 -7.322 1.00 0.00 C ATOM 317 O CYS A 436 35.364 12.087 -6.617 1.00 0.00 O ATOM 318 CB CYS A 436 35.596 13.133 -9.566 1.00 0.00 C ATOM 319 SG CYS A 436 36.291 14.808 -9.301 1.00 0.00 S ATOM 0 H CYS A 436 34.692 10.874 -9.527 1.00 0.00 H new ATOM 0 HA CYS A 436 37.319 11.905 -9.180 1.00 0.00 H new ATOM 0 HB2 CYS A 436 35.628 12.911 -10.633 1.00 0.00 H new ATOM 0 HB3 CYS A 436 34.546 13.145 -9.274 1.00 0.00 H new ATOM 0 HG CYS A 436 35.992 15.567 -10.313 1.00 0.00 H new ATOM 324 N PRO A 437 37.478 12.776 -6.824 1.00 0.00 N ATOM 325 CA PRO A 437 37.642 13.083 -5.404 1.00 0.00 C ATOM 326 C PRO A 437 36.695 14.189 -4.934 1.00 0.00 C ATOM 327 O PRO A 437 36.500 14.380 -3.731 1.00 0.00 O ATOM 328 CB PRO A 437 39.098 13.552 -5.301 1.00 0.00 C ATOM 329 CG PRO A 437 39.481 13.942 -6.689 1.00 0.00 C ATOM 330 CD PRO A 437 38.695 13.055 -7.602 1.00 0.00 C ATOM 0 HA PRO A 437 37.412 12.222 -4.776 1.00 0.00 H new ATOM 0 HB2 PRO A 437 39.193 14.394 -4.615 1.00 0.00 H new ATOM 0 HB3 PRO A 437 39.742 12.758 -4.923 1.00 0.00 H new ATOM 0 HG2 PRO A 437 39.254 14.992 -6.875 1.00 0.00 H new ATOM 0 HG3 PRO A 437 40.552 13.814 -6.848 1.00 0.00 H new ATOM 0 HD2 PRO A 437 38.466 13.549 -8.546 1.00 0.00 H new ATOM 0 HD3 PRO A 437 39.238 12.141 -7.844 1.00 0.00 H new ATOM 338 N LYS A 438 36.100 14.905 -5.873 1.00 0.00 N ATOM 339 CA LYS A 438 35.222 16.014 -5.530 1.00 0.00 C ATOM 340 C LYS A 438 33.753 15.698 -5.800 1.00 0.00 C ATOM 341 O LYS A 438 32.932 15.701 -4.881 1.00 0.00 O ATOM 342 CB LYS A 438 35.637 17.294 -6.267 1.00 0.00 C ATOM 343 CG LYS A 438 36.779 18.068 -5.597 1.00 0.00 C ATOM 344 CD LYS A 438 38.095 17.300 -5.625 1.00 0.00 C ATOM 345 CE LYS A 438 39.175 18.001 -4.805 1.00 0.00 C ATOM 346 NZ LYS A 438 38.837 18.052 -3.357 1.00 0.00 N ATOM 0 H LYS A 438 36.207 14.741 -6.874 1.00 0.00 H new ATOM 0 HA LYS A 438 35.328 16.176 -4.457 1.00 0.00 H new ATOM 0 HB2 LYS A 438 35.937 17.033 -7.282 1.00 0.00 H new ATOM 0 HB3 LYS A 438 34.770 17.949 -6.349 1.00 0.00 H new ATOM 0 HG2 LYS A 438 36.910 19.026 -6.100 1.00 0.00 H new ATOM 0 HG3 LYS A 438 36.510 18.285 -4.563 1.00 0.00 H new ATOM 0 HD2 LYS A 438 37.938 16.294 -5.236 1.00 0.00 H new ATOM 0 HD3 LYS A 438 38.432 17.194 -6.656 1.00 0.00 H new ATOM 0 HE2 LYS A 438 40.124 17.481 -4.937 1.00 0.00 H new ATOM 0 HE3 LYS A 438 39.313 19.015 -5.180 1.00 0.00 H new ATOM 0 HZ1 LYS A 438 39.687 18.298 -2.811 1.00 0.00 H new ATOM 0 HZ2 LYS A 438 38.102 18.771 -3.197 1.00 0.00 H new ATOM 0 HZ3 LYS A 438 38.485 17.123 -3.050 1.00 0.00 H new ATOM 360 N CYS A 439 33.417 15.430 -7.052 1.00 0.00 N ATOM 361 CA CYS A 439 32.028 15.174 -7.416 1.00 0.00 C ATOM 362 C CYS A 439 31.704 13.684 -7.422 1.00 0.00 C ATOM 363 O CYS A 439 30.538 13.297 -7.483 1.00 0.00 O ATOM 364 CB CYS A 439 31.713 15.797 -8.773 1.00 0.00 C ATOM 365 SG CYS A 439 32.835 15.302 -10.102 1.00 0.00 S ATOM 0 H CYS A 439 34.078 15.384 -7.828 1.00 0.00 H new ATOM 0 HA CYS A 439 31.399 15.638 -6.657 1.00 0.00 H new ATOM 0 HB2 CYS A 439 30.695 15.528 -9.055 1.00 0.00 H new ATOM 0 HB3 CYS A 439 31.741 16.882 -8.676 1.00 0.00 H new ATOM 0 HG CYS A 439 34.052 15.255 -9.647 1.00 0.00 H new ATOM 370 N ARG A 440 32.747 12.861 -7.359 1.00 0.00 N ATOM 371 CA ARG A 440 32.614 11.396 -7.364 1.00 0.00 C ATOM 372 C ARG A 440 31.911 10.874 -8.603 1.00 0.00 C ATOM 373 O ARG A 440 31.352 9.775 -8.595 1.00 0.00 O ATOM 374 CB ARG A 440 31.934 10.886 -6.106 1.00 0.00 C ATOM 375 CG ARG A 440 32.876 10.800 -4.932 1.00 0.00 C ATOM 376 CD ARG A 440 32.250 10.064 -3.777 1.00 0.00 C ATOM 377 NE ARG A 440 31.966 8.658 -4.103 1.00 0.00 N ATOM 378 CZ ARG A 440 31.721 7.706 -3.194 1.00 0.00 C ATOM 379 NH1 ARG A 440 31.680 8.005 -1.903 1.00 0.00 N ATOM 380 NH2 ARG A 440 31.506 6.457 -3.585 1.00 0.00 N ATOM 0 H ARG A 440 33.712 13.186 -7.303 1.00 0.00 H new ATOM 0 HA ARG A 440 33.631 11.005 -7.383 1.00 0.00 H new ATOM 0 HB2 ARG A 440 31.104 11.546 -5.853 1.00 0.00 H new ATOM 0 HB3 ARG A 440 31.511 9.901 -6.300 1.00 0.00 H new ATOM 0 HG2 ARG A 440 33.792 10.293 -5.235 1.00 0.00 H new ATOM 0 HG3 ARG A 440 33.158 11.804 -4.615 1.00 0.00 H new ATOM 0 HD2 ARG A 440 32.917 10.108 -2.916 1.00 0.00 H new ATOM 0 HD3 ARG A 440 31.324 10.563 -3.489 1.00 0.00 H new ATOM 0 HE ARG A 440 31.955 8.390 -5.087 1.00 0.00 H new ATOM 0 HH11 ARG A 440 31.836 8.965 -1.597 1.00 0.00 H new ATOM 0 HH12 ARG A 440 31.493 7.275 -1.216 1.00 0.00 H new ATOM 0 HH21 ARG A 440 31.527 6.222 -4.577 1.00 0.00 H new ATOM 0 HH22 ARG A 440 31.319 5.731 -2.893 1.00 0.00 H new ATOM 394 N THR A 441 31.961 11.641 -9.671 1.00 0.00 N ATOM 395 CA THR A 441 31.358 11.230 -10.913 1.00 0.00 C ATOM 396 C THR A 441 32.247 10.209 -11.612 1.00 0.00 C ATOM 397 O THR A 441 33.449 10.124 -11.326 1.00 0.00 O ATOM 398 CB THR A 441 31.104 12.434 -11.840 1.00 0.00 C ATOM 399 OG1 THR A 441 32.298 13.203 -11.987 1.00 0.00 O ATOM 400 CG2 THR A 441 29.991 13.309 -11.284 1.00 0.00 C ATOM 0 H THR A 441 32.415 12.554 -9.700 1.00 0.00 H new ATOM 0 HA THR A 441 30.395 10.774 -10.685 1.00 0.00 H new ATOM 0 HB THR A 441 30.800 12.058 -12.817 1.00 0.00 H new ATOM 0 HG1 THR A 441 32.468 13.705 -11.162 1.00 0.00 H new ATOM 0 HG21 THR A 441 29.825 14.155 -11.952 1.00 0.00 H new ATOM 0 HG22 THR A 441 29.074 12.725 -11.204 1.00 0.00 H new ATOM 0 HG23 THR A 441 30.275 13.676 -10.298 1.00 0.00 H new ATOM 408 N PRO A 442 31.670 9.399 -12.511 1.00 0.00 N ATOM 409 CA PRO A 442 32.420 8.382 -13.234 1.00 0.00 C ATOM 410 C PRO A 442 33.455 8.983 -14.189 1.00 0.00 C ATOM 411 O PRO A 442 33.141 9.328 -15.333 1.00 0.00 O ATOM 412 CB PRO A 442 31.340 7.618 -14.017 1.00 0.00 C ATOM 413 CG PRO A 442 30.199 8.567 -14.124 1.00 0.00 C ATOM 414 CD PRO A 442 30.242 9.410 -12.884 1.00 0.00 C ATOM 0 HA PRO A 442 32.996 7.751 -12.557 1.00 0.00 H new ATOM 0 HB2 PRO A 442 31.701 7.322 -15.002 1.00 0.00 H new ATOM 0 HB3 PRO A 442 31.047 6.705 -13.498 1.00 0.00 H new ATOM 0 HG2 PRO A 442 30.288 9.184 -15.018 1.00 0.00 H new ATOM 0 HG3 PRO A 442 29.252 8.032 -14.199 1.00 0.00 H new ATOM 0 HD2 PRO A 442 29.884 10.422 -13.074 1.00 0.00 H new ATOM 0 HD3 PRO A 442 29.617 8.994 -12.094 1.00 0.00 H new ATOM 422 N THR A 443 34.679 9.128 -13.708 1.00 0.00 N ATOM 423 CA THR A 443 35.748 9.655 -14.519 1.00 0.00 C ATOM 424 C THR A 443 36.364 8.551 -15.356 1.00 0.00 C ATOM 425 O THR A 443 36.924 7.591 -14.819 1.00 0.00 O ATOM 426 CB THR A 443 36.850 10.311 -13.655 1.00 0.00 C ATOM 427 OG1 THR A 443 36.285 11.366 -12.868 1.00 0.00 O ATOM 428 CG2 THR A 443 37.966 10.871 -14.534 1.00 0.00 C ATOM 0 H THR A 443 34.951 8.885 -12.755 1.00 0.00 H new ATOM 0 HA THR A 443 35.318 10.418 -15.168 1.00 0.00 H new ATOM 0 HB THR A 443 37.272 9.550 -12.999 1.00 0.00 H new ATOM 0 HG1 THR A 443 36.986 11.778 -12.321 1.00 0.00 H new ATOM 0 HG21 THR A 443 38.730 11.328 -13.905 1.00 0.00 H new ATOM 0 HG22 THR A 443 38.410 10.064 -15.116 1.00 0.00 H new ATOM 0 HG23 THR A 443 37.555 11.622 -15.209 1.00 0.00 H new ATOM 436 N GLU A 444 36.234 8.674 -16.661 1.00 0.00 N ATOM 437 CA GLU A 444 36.825 7.722 -17.578 1.00 0.00 C ATOM 438 C GLU A 444 38.311 7.663 -17.361 1.00 0.00 C ATOM 439 O GLU A 444 39.015 8.665 -17.539 1.00 0.00 O ATOM 440 CB GLU A 444 36.538 8.127 -19.006 1.00 0.00 C ATOM 441 CG GLU A 444 35.087 8.016 -19.389 1.00 0.00 C ATOM 442 CD GLU A 444 34.682 6.607 -19.751 1.00 0.00 C ATOM 443 OE1 GLU A 444 35.477 5.907 -20.401 1.00 0.00 O ATOM 444 OE2 GLU A 444 33.549 6.208 -19.416 1.00 0.00 O ATOM 0 H GLU A 444 35.720 9.430 -17.113 1.00 0.00 H new ATOM 0 HA GLU A 444 36.392 6.739 -17.393 1.00 0.00 H new ATOM 0 HB2 GLU A 444 36.866 9.156 -19.155 1.00 0.00 H new ATOM 0 HB3 GLU A 444 37.130 7.504 -19.676 1.00 0.00 H new ATOM 0 HG2 GLU A 444 34.470 8.365 -18.561 1.00 0.00 H new ATOM 0 HG3 GLU A 444 34.888 8.675 -20.234 1.00 0.00 H new ATOM 451 N ARG A 445 38.795 6.519 -16.965 1.00 0.00 N ATOM 452 CA ARG A 445 40.206 6.387 -16.725 1.00 0.00 C ATOM 453 C ARG A 445 40.946 6.051 -18.008 1.00 0.00 C ATOM 454 O ARG A 445 41.100 4.898 -18.382 1.00 0.00 O ATOM 455 CB ARG A 445 40.521 5.407 -15.554 1.00 0.00 C ATOM 456 CG ARG A 445 39.759 4.078 -15.552 1.00 0.00 C ATOM 457 CD ARG A 445 40.473 2.999 -16.346 1.00 0.00 C ATOM 458 NE ARG A 445 39.774 1.713 -16.289 1.00 0.00 N ATOM 459 CZ ARG A 445 39.733 0.837 -17.300 1.00 0.00 C ATOM 460 NH1 ARG A 445 40.302 1.137 -18.461 1.00 0.00 N ATOM 461 NH2 ARG A 445 39.117 -0.332 -17.146 1.00 0.00 N ATOM 0 H ARG A 445 38.244 5.676 -16.803 1.00 0.00 H new ATOM 0 HA ARG A 445 40.580 7.355 -16.392 1.00 0.00 H new ATOM 0 HB2 ARG A 445 41.589 5.188 -15.570 1.00 0.00 H new ATOM 0 HB3 ARG A 445 40.315 5.920 -14.615 1.00 0.00 H new ATOM 0 HG2 ARG A 445 39.626 3.741 -14.524 1.00 0.00 H new ATOM 0 HG3 ARG A 445 38.764 4.233 -15.968 1.00 0.00 H new ATOM 0 HD2 ARG A 445 40.563 3.315 -17.385 1.00 0.00 H new ATOM 0 HD3 ARG A 445 41.485 2.877 -15.961 1.00 0.00 H new ATOM 0 HE ARG A 445 39.289 1.470 -15.425 1.00 0.00 H new ATOM 0 HH11 ARG A 445 40.770 2.035 -18.582 1.00 0.00 H new ATOM 0 HH12 ARG A 445 40.271 0.470 -19.232 1.00 0.00 H new ATOM 0 HH21 ARG A 445 38.675 -0.562 -16.256 1.00 0.00 H new ATOM 0 HH22 ARG A 445 39.087 -0.998 -17.918 1.00 0.00 H new ATOM 475 N ASP A 446 41.379 7.092 -18.686 1.00 0.00 N ATOM 476 CA ASP A 446 42.106 6.973 -19.935 1.00 0.00 C ATOM 477 C ASP A 446 43.101 8.101 -20.041 1.00 0.00 C ATOM 478 O ASP A 446 43.020 9.078 -19.288 1.00 0.00 O ATOM 479 CB ASP A 446 41.159 7.013 -21.152 1.00 0.00 C ATOM 480 CG ASP A 446 40.296 5.771 -21.288 1.00 0.00 C ATOM 481 OD1 ASP A 446 40.850 4.682 -21.562 1.00 0.00 O ATOM 482 OD2 ASP A 446 39.061 5.881 -21.149 1.00 0.00 O ATOM 0 H ASP A 446 41.236 8.056 -18.384 1.00 0.00 H new ATOM 0 HA ASP A 446 42.618 6.011 -19.937 1.00 0.00 H new ATOM 0 HB2 ASP A 446 40.513 7.888 -21.072 1.00 0.00 H new ATOM 0 HB3 ASP A 446 41.751 7.136 -22.059 1.00 0.00 H new ATOM 487 N GLY A 447 44.034 7.977 -20.958 1.00 0.00 N ATOM 488 CA GLY A 447 45.030 9.001 -21.139 1.00 0.00 C ATOM 489 C GLY A 447 46.401 8.418 -21.366 1.00 0.00 C ATOM 490 O GLY A 447 47.275 9.076 -21.923 1.00 0.00 O ATOM 0 H GLY A 447 44.121 7.179 -21.587 1.00 0.00 H new ATOM 0 HA2 GLY A 447 44.757 9.627 -21.988 1.00 0.00 H new ATOM 0 HA3 GLY A 447 45.051 9.646 -20.261 1.00 0.00 H new ATOM 494 N GLY A 448 46.597 7.185 -20.914 1.00 0.00 N ATOM 495 CA GLY A 448 47.879 6.516 -21.083 1.00 0.00 C ATOM 496 C GLY A 448 48.907 6.967 -20.068 1.00 0.00 C ATOM 497 O GLY A 448 49.690 6.162 -19.557 1.00 0.00 O ATOM 0 H GLY A 448 45.889 6.632 -20.431 1.00 0.00 H new ATOM 0 HA2 GLY A 448 47.737 5.439 -20.997 1.00 0.00 H new ATOM 0 HA3 GLY A 448 48.256 6.709 -22.087 1.00 0.00 H new ATOM 501 N CYS A 449 48.917 8.250 -19.783 1.00 0.00 N ATOM 502 CA CYS A 449 49.832 8.811 -18.823 1.00 0.00 C ATOM 503 C CYS A 449 49.180 8.845 -17.430 1.00 0.00 C ATOM 504 O CYS A 449 48.190 8.148 -17.182 1.00 0.00 O ATOM 505 CB CYS A 449 50.266 10.205 -19.277 1.00 0.00 C ATOM 506 SG CYS A 449 50.784 10.271 -21.008 1.00 0.00 S ATOM 0 H CYS A 449 48.290 8.931 -20.212 1.00 0.00 H new ATOM 0 HA CYS A 449 50.722 8.186 -18.756 1.00 0.00 H new ATOM 0 HB2 CYS A 449 49.441 10.901 -19.126 1.00 0.00 H new ATOM 0 HB3 CYS A 449 51.088 10.544 -18.647 1.00 0.00 H new ATOM 0 HG CYS A 449 51.473 11.354 -21.214 1.00 0.00 H new ATOM 512 N MET A 450 49.716 9.657 -16.542 1.00 0.00 N ATOM 513 CA MET A 450 49.258 9.704 -15.152 1.00 0.00 C ATOM 514 C MET A 450 48.112 10.694 -14.958 1.00 0.00 C ATOM 515 O MET A 450 47.550 10.795 -13.873 1.00 0.00 O ATOM 516 CB MET A 450 50.414 10.126 -14.268 1.00 0.00 C ATOM 517 CG MET A 450 50.223 9.860 -12.793 1.00 0.00 C ATOM 518 SD MET A 450 50.176 8.111 -12.400 1.00 0.00 S ATOM 519 CE MET A 450 51.792 7.580 -12.967 1.00 0.00 C ATOM 0 H MET A 450 50.477 10.303 -16.753 1.00 0.00 H new ATOM 0 HA MET A 450 48.897 8.710 -14.887 1.00 0.00 H new ATOM 0 HB2 MET A 450 51.314 9.609 -14.601 1.00 0.00 H new ATOM 0 HB3 MET A 450 50.589 11.193 -14.409 1.00 0.00 H new ATOM 0 HG2 MET A 450 51.033 10.331 -12.236 1.00 0.00 H new ATOM 0 HG3 MET A 450 49.295 10.327 -12.462 1.00 0.00 H new ATOM 0 HE1 MET A 450 51.964 6.548 -12.661 1.00 0.00 H new ATOM 0 HE2 MET A 450 51.837 7.649 -14.054 1.00 0.00 H new ATOM 0 HE3 MET A 450 52.559 8.220 -12.531 1.00 0.00 H new ATOM 529 N HIS A 451 47.782 11.429 -15.989 1.00 0.00 N ATOM 530 CA HIS A 451 46.762 12.445 -15.880 1.00 0.00 C ATOM 531 C HIS A 451 45.373 11.916 -16.146 1.00 0.00 C ATOM 532 O HIS A 451 45.053 11.522 -17.267 1.00 0.00 O ATOM 533 CB HIS A 451 47.059 13.599 -16.822 1.00 0.00 C ATOM 534 CG HIS A 451 47.682 14.768 -16.149 1.00 0.00 C ATOM 535 ND1 HIS A 451 49.007 15.082 -16.332 1.00 0.00 N ATOM 536 CD2 HIS A 451 47.119 15.673 -15.319 1.00 0.00 C ATOM 537 CE1 HIS A 451 49.220 16.170 -15.610 1.00 0.00 C ATOM 538 NE2 HIS A 451 48.104 16.563 -14.979 1.00 0.00 N ATOM 0 H HIS A 451 48.203 11.344 -16.914 1.00 0.00 H new ATOM 0 HA HIS A 451 46.783 12.794 -14.847 1.00 0.00 H new ATOM 0 HB2 HIS A 451 47.722 13.250 -17.614 1.00 0.00 H new ATOM 0 HB3 HIS A 451 46.132 13.916 -17.299 1.00 0.00 H new ATOM 0 HD2 HIS A 451 46.091 15.692 -14.987 1.00 0.00 H new ATOM 0 HE1 HIS A 451 50.171 16.677 -15.538 1.00 0.00 H new ATOM 0 HE2 HIS A 451 48.007 17.370 -14.363 1.00 0.00 H new ATOM 546 N MET A 452 44.553 11.896 -15.111 1.00 0.00 N ATOM 547 CA MET A 452 43.174 11.540 -15.262 1.00 0.00 C ATOM 548 C MET A 452 42.329 12.773 -15.023 1.00 0.00 C ATOM 549 O MET A 452 42.374 13.368 -13.944 1.00 0.00 O ATOM 550 CB MET A 452 42.769 10.438 -14.297 1.00 0.00 C ATOM 551 CG MET A 452 41.712 9.522 -14.874 1.00 0.00 C ATOM 552 SD MET A 452 40.919 8.462 -13.647 1.00 0.00 S ATOM 553 CE MET A 452 42.340 7.705 -12.870 1.00 0.00 C ATOM 0 H MET A 452 44.830 12.125 -14.156 1.00 0.00 H new ATOM 0 HA MET A 452 43.019 11.160 -16.272 1.00 0.00 H new ATOM 0 HB2 MET A 452 43.648 9.851 -14.031 1.00 0.00 H new ATOM 0 HB3 MET A 452 42.394 10.885 -13.376 1.00 0.00 H new ATOM 0 HG2 MET A 452 40.950 10.126 -15.366 1.00 0.00 H new ATOM 0 HG3 MET A 452 42.167 8.896 -15.642 1.00 0.00 H new ATOM 0 HE1 MET A 452 42.052 7.300 -11.900 1.00 0.00 H new ATOM 0 HE2 MET A 452 42.715 6.900 -13.502 1.00 0.00 H new ATOM 0 HE3 MET A 452 43.121 8.453 -12.734 1.00 0.00 H new ATOM 563 N VAL A 453 41.591 13.176 -16.024 1.00 0.00 N ATOM 564 CA VAL A 453 40.782 14.369 -15.927 1.00 0.00 C ATOM 565 C VAL A 453 39.316 14.019 -15.807 1.00 0.00 C ATOM 566 O VAL A 453 38.810 13.160 -16.540 1.00 0.00 O ATOM 567 CB VAL A 453 40.986 15.276 -17.154 1.00 0.00 C ATOM 568 CG1 VAL A 453 40.277 16.612 -16.972 1.00 0.00 C ATOM 569 CG2 VAL A 453 42.466 15.479 -17.416 1.00 0.00 C ATOM 0 H VAL A 453 41.532 12.695 -16.921 1.00 0.00 H new ATOM 0 HA VAL A 453 41.098 14.903 -15.031 1.00 0.00 H new ATOM 0 HB VAL A 453 40.545 14.784 -18.021 1.00 0.00 H new ATOM 0 HG11 VAL A 453 40.438 17.232 -17.854 1.00 0.00 H new ATOM 0 HG12 VAL A 453 39.209 16.442 -16.838 1.00 0.00 H new ATOM 0 HG13 VAL A 453 40.676 17.119 -16.094 1.00 0.00 H new ATOM 0 HG21 VAL A 453 42.597 16.122 -18.286 1.00 0.00 H new ATOM 0 HG22 VAL A 453 42.929 15.946 -16.547 1.00 0.00 H new ATOM 0 HG23 VAL A 453 42.938 14.515 -17.604 1.00 0.00 H new ATOM 579 N CYS A 454 38.644 14.681 -14.873 1.00 0.00 N ATOM 580 CA CYS A 454 37.221 14.485 -14.653 1.00 0.00 C ATOM 581 C CYS A 454 36.450 14.864 -15.906 1.00 0.00 C ATOM 582 O CYS A 454 36.745 15.879 -16.548 1.00 0.00 O ATOM 583 CB CYS A 454 36.748 15.320 -13.463 1.00 0.00 C ATOM 584 SG CYS A 454 34.995 15.098 -13.031 1.00 0.00 S ATOM 0 H CYS A 454 39.071 15.366 -14.250 1.00 0.00 H new ATOM 0 HA CYS A 454 37.038 13.434 -14.430 1.00 0.00 H new ATOM 0 HB2 CYS A 454 37.357 15.069 -12.595 1.00 0.00 H new ATOM 0 HB3 CYS A 454 36.924 16.373 -13.682 1.00 0.00 H new ATOM 0 HG CYS A 454 34.681 15.907 -12.063 1.00 0.00 H new ATOM 589 N THR A 455 35.470 14.068 -16.243 1.00 0.00 N ATOM 590 CA THR A 455 34.711 14.275 -17.451 1.00 0.00 C ATOM 591 C THR A 455 33.481 15.135 -17.205 1.00 0.00 C ATOM 592 O THR A 455 32.718 15.419 -18.128 1.00 0.00 O ATOM 593 CB THR A 455 34.293 12.927 -18.061 1.00 0.00 C ATOM 594 OG1 THR A 455 33.544 12.169 -17.095 1.00 0.00 O ATOM 595 CG2 THR A 455 35.528 12.133 -18.468 1.00 0.00 C ATOM 0 H THR A 455 35.175 13.262 -15.692 1.00 0.00 H new ATOM 0 HA THR A 455 35.356 14.804 -18.153 1.00 0.00 H new ATOM 0 HB THR A 455 33.677 13.115 -18.940 1.00 0.00 H new ATOM 0 HG1 THR A 455 33.278 11.311 -17.487 1.00 0.00 H new ATOM 0 HG21 THR A 455 35.222 11.180 -18.899 1.00 0.00 H new ATOM 0 HG22 THR A 455 36.097 12.699 -19.206 1.00 0.00 H new ATOM 0 HG23 THR A 455 36.149 11.952 -17.591 1.00 0.00 H new ATOM 603 N ARG A 456 33.290 15.551 -15.966 1.00 0.00 N ATOM 604 CA ARG A 456 32.143 16.362 -15.616 1.00 0.00 C ATOM 605 C ARG A 456 32.339 17.795 -16.110 1.00 0.00 C ATOM 606 O ARG A 456 33.383 18.408 -15.866 1.00 0.00 O ATOM 607 CB ARG A 456 31.920 16.345 -14.111 1.00 0.00 C ATOM 608 CG ARG A 456 30.552 16.834 -13.693 1.00 0.00 C ATOM 609 CD ARG A 456 30.420 16.903 -12.185 1.00 0.00 C ATOM 610 NE ARG A 456 29.029 17.083 -11.771 1.00 0.00 N ATOM 611 CZ ARG A 456 28.637 17.712 -10.661 1.00 0.00 C ATOM 612 NH1 ARG A 456 29.531 18.276 -9.853 1.00 0.00 N ATOM 613 NH2 ARG A 456 27.349 17.788 -10.367 1.00 0.00 N ATOM 0 H ARG A 456 33.915 15.340 -15.188 1.00 0.00 H new ATOM 0 HA ARG A 456 31.260 15.944 -16.100 1.00 0.00 H new ATOM 0 HB2 ARG A 456 32.061 15.329 -13.743 1.00 0.00 H new ATOM 0 HB3 ARG A 456 32.679 16.965 -13.633 1.00 0.00 H new ATOM 0 HG2 ARG A 456 30.372 17.821 -14.120 1.00 0.00 H new ATOM 0 HG3 ARG A 456 29.789 16.168 -14.095 1.00 0.00 H new ATOM 0 HD2 ARG A 456 30.816 15.989 -11.743 1.00 0.00 H new ATOM 0 HD3 ARG A 456 31.023 17.728 -11.804 1.00 0.00 H new ATOM 0 HE ARG A 456 28.303 16.699 -12.376 1.00 0.00 H new ATOM 0 HH11 ARG A 456 30.524 18.230 -10.080 1.00 0.00 H new ATOM 0 HH12 ARG A 456 29.223 18.755 -9.007 1.00 0.00 H new ATOM 0 HH21 ARG A 456 26.658 17.366 -10.988 1.00 0.00 H new ATOM 0 HH22 ARG A 456 27.047 18.268 -9.519 1.00 0.00 H new ATOM 627 N ALA A 457 31.330 18.318 -16.797 1.00 0.00 N ATOM 628 CA ALA A 457 31.381 19.667 -17.360 1.00 0.00 C ATOM 629 C ALA A 457 31.556 20.721 -16.273 1.00 0.00 C ATOM 630 O ALA A 457 32.286 21.699 -16.453 1.00 0.00 O ATOM 631 CB ALA A 457 30.123 19.944 -18.171 1.00 0.00 C ATOM 0 H ALA A 457 30.457 17.824 -16.980 1.00 0.00 H new ATOM 0 HA ALA A 457 32.249 19.724 -18.017 1.00 0.00 H new ATOM 0 HB1 ALA A 457 30.172 20.951 -18.585 1.00 0.00 H new ATOM 0 HB2 ALA A 457 30.047 19.221 -18.983 1.00 0.00 H new ATOM 0 HB3 ALA A 457 29.248 19.859 -17.526 1.00 0.00 H new ATOM 637 N GLY A 458 30.899 20.516 -15.143 1.00 0.00 N ATOM 638 CA GLY A 458 31.001 21.454 -14.045 1.00 0.00 C ATOM 639 C GLY A 458 32.117 21.103 -13.081 1.00 0.00 C ATOM 640 O GLY A 458 32.102 21.522 -11.921 1.00 0.00 O ATOM 0 H GLY A 458 30.295 19.714 -14.966 1.00 0.00 H new ATOM 0 HA2 GLY A 458 31.170 22.455 -14.442 1.00 0.00 H new ATOM 0 HA3 GLY A 458 30.054 21.480 -13.505 1.00 0.00 H new ATOM 644 N CYS A 459 33.085 20.325 -13.549 1.00 0.00 N ATOM 645 CA CYS A 459 34.210 19.942 -12.723 1.00 0.00 C ATOM 646 C CYS A 459 35.515 20.177 -13.460 1.00 0.00 C ATOM 647 O CYS A 459 36.232 21.140 -13.172 1.00 0.00 O ATOM 648 CB CYS A 459 34.106 18.476 -12.299 1.00 0.00 C ATOM 649 SG CYS A 459 35.176 18.021 -10.891 1.00 0.00 S ATOM 0 H CYS A 459 33.109 19.950 -14.497 1.00 0.00 H new ATOM 0 HA CYS A 459 34.193 20.562 -11.827 1.00 0.00 H new ATOM 0 HB2 CYS A 459 33.070 18.258 -12.038 1.00 0.00 H new ATOM 0 HB3 CYS A 459 34.359 17.845 -13.151 1.00 0.00 H new ATOM 0 HG CYS A 459 34.643 17.027 -10.245 1.00 0.00 H new ATOM 654 N GLY A 460 35.816 19.295 -14.414 1.00 0.00 N ATOM 655 CA GLY A 460 37.057 19.390 -15.162 1.00 0.00 C ATOM 656 C GLY A 460 38.267 19.344 -14.251 1.00 0.00 C ATOM 657 O GLY A 460 39.248 20.064 -14.466 1.00 0.00 O ATOM 0 H GLY A 460 35.218 18.513 -14.681 1.00 0.00 H new ATOM 0 HA2 GLY A 460 37.112 18.573 -15.881 1.00 0.00 H new ATOM 0 HA3 GLY A 460 37.067 20.318 -15.733 1.00 0.00 H new ATOM 661 N PHE A 461 38.191 18.506 -13.231 1.00 0.00 N ATOM 662 CA PHE A 461 39.247 18.399 -12.244 1.00 0.00 C ATOM 663 C PHE A 461 40.391 17.528 -12.745 1.00 0.00 C ATOM 664 O PHE A 461 40.177 16.557 -13.468 1.00 0.00 O ATOM 665 CB PHE A 461 38.694 17.834 -10.935 1.00 0.00 C ATOM 666 CG PHE A 461 39.649 17.944 -9.785 1.00 0.00 C ATOM 667 CD1 PHE A 461 40.043 19.186 -9.320 1.00 0.00 C ATOM 668 CD2 PHE A 461 40.149 16.813 -9.170 1.00 0.00 C ATOM 669 CE1 PHE A 461 40.922 19.299 -8.266 1.00 0.00 C ATOM 670 CE2 PHE A 461 41.027 16.918 -8.114 1.00 0.00 C ATOM 671 CZ PHE A 461 41.414 18.163 -7.661 1.00 0.00 C ATOM 0 H PHE A 461 37.399 17.885 -13.066 1.00 0.00 H new ATOM 0 HA PHE A 461 39.638 19.401 -12.066 1.00 0.00 H new ATOM 0 HB2 PHE A 461 37.772 18.358 -10.683 1.00 0.00 H new ATOM 0 HB3 PHE A 461 38.434 16.786 -11.082 1.00 0.00 H new ATOM 0 HD1 PHE A 461 39.656 20.078 -9.790 1.00 0.00 H new ATOM 0 HD2 PHE A 461 39.849 15.837 -9.521 1.00 0.00 H new ATOM 0 HE1 PHE A 461 41.225 20.274 -7.915 1.00 0.00 H new ATOM 0 HE2 PHE A 461 41.412 16.027 -7.641 1.00 0.00 H new ATOM 0 HZ PHE A 461 42.102 18.247 -6.833 1.00 0.00 H new ATOM 681 N GLU A 462 41.597 17.892 -12.362 1.00 0.00 N ATOM 682 CA GLU A 462 42.781 17.144 -12.725 1.00 0.00 C ATOM 683 C GLU A 462 43.379 16.489 -11.498 1.00 0.00 C ATOM 684 O GLU A 462 43.695 17.164 -10.516 1.00 0.00 O ATOM 685 CB GLU A 462 43.819 18.066 -13.348 1.00 0.00 C ATOM 686 CG GLU A 462 43.388 18.710 -14.645 1.00 0.00 C ATOM 687 CD GLU A 462 44.324 19.820 -15.050 1.00 0.00 C ATOM 688 OE1 GLU A 462 45.367 19.532 -15.670 1.00 0.00 O ATOM 689 OE2 GLU A 462 44.034 20.993 -14.724 1.00 0.00 O ATOM 0 H GLU A 462 41.783 18.716 -11.790 1.00 0.00 H new ATOM 0 HA GLU A 462 42.494 16.379 -13.447 1.00 0.00 H new ATOM 0 HB2 GLU A 462 44.066 18.850 -12.632 1.00 0.00 H new ATOM 0 HB3 GLU A 462 44.732 17.497 -13.525 1.00 0.00 H new ATOM 0 HG2 GLU A 462 43.353 17.957 -15.432 1.00 0.00 H new ATOM 0 HG3 GLU A 462 42.378 19.106 -14.538 1.00 0.00 H new ATOM 696 N TRP A 463 43.518 15.190 -11.542 1.00 0.00 N ATOM 697 CA TRP A 463 44.123 14.458 -10.454 1.00 0.00 C ATOM 698 C TRP A 463 45.003 13.354 -10.990 1.00 0.00 C ATOM 699 O TRP A 463 44.748 12.811 -12.072 1.00 0.00 O ATOM 700 CB TRP A 463 43.063 13.924 -9.471 1.00 0.00 C ATOM 701 CG TRP A 463 41.886 13.227 -10.102 1.00 0.00 C ATOM 702 CD1 TRP A 463 40.889 13.800 -10.842 1.00 0.00 C ATOM 703 CD2 TRP A 463 41.565 11.836 -10.011 1.00 0.00 C ATOM 704 NE1 TRP A 463 39.976 12.850 -11.222 1.00 0.00 N ATOM 705 CE2 TRP A 463 40.367 11.637 -10.727 1.00 0.00 C ATOM 706 CE3 TRP A 463 42.175 10.736 -9.400 1.00 0.00 C ATOM 707 CZ2 TRP A 463 39.769 10.388 -10.843 1.00 0.00 C ATOM 708 CZ3 TRP A 463 41.578 9.500 -9.517 1.00 0.00 C ATOM 709 CH2 TRP A 463 40.387 9.335 -10.232 1.00 0.00 C ATOM 0 H TRP A 463 43.218 14.610 -12.326 1.00 0.00 H new ATOM 0 HA TRP A 463 44.753 15.144 -9.888 1.00 0.00 H new ATOM 0 HB2 TRP A 463 43.547 13.231 -8.783 1.00 0.00 H new ATOM 0 HB3 TRP A 463 42.692 14.758 -8.875 1.00 0.00 H new ATOM 0 HD1 TRP A 463 40.829 14.849 -11.091 1.00 0.00 H new ATOM 0 HE1 TRP A 463 39.141 13.021 -11.783 1.00 0.00 H new ATOM 0 HE3 TRP A 463 43.096 10.853 -8.848 1.00 0.00 H new ATOM 0 HZ2 TRP A 463 38.850 10.255 -11.395 1.00 0.00 H new ATOM 0 HZ3 TRP A 463 42.038 8.643 -9.048 1.00 0.00 H new ATOM 0 HH2 TRP A 463 39.946 8.352 -10.302 1.00 0.00 H new ATOM 720 N CYS A 464 46.061 13.043 -10.261 1.00 0.00 N ATOM 721 CA CYS A 464 46.994 12.043 -10.699 1.00 0.00 C ATOM 722 C CYS A 464 46.445 10.632 -10.512 1.00 0.00 C ATOM 723 O CYS A 464 45.777 10.333 -9.532 1.00 0.00 O ATOM 724 CB CYS A 464 48.341 12.218 -10.015 1.00 0.00 C ATOM 725 SG CYS A 464 48.259 12.549 -8.235 1.00 0.00 S ATOM 0 H CYS A 464 46.287 13.474 -9.365 1.00 0.00 H new ATOM 0 HA CYS A 464 47.145 12.182 -11.770 1.00 0.00 H new ATOM 0 HB2 CYS A 464 48.933 11.317 -10.175 1.00 0.00 H new ATOM 0 HB3 CYS A 464 48.873 13.038 -10.498 1.00 0.00 H new ATOM 0 HG CYS A 464 47.532 13.606 -8.023 1.00 0.00 H new ATOM 730 N TRP A 465 46.756 9.795 -11.472 1.00 0.00 N ATOM 731 CA TRP A 465 46.303 8.409 -11.544 1.00 0.00 C ATOM 732 C TRP A 465 46.564 7.615 -10.246 1.00 0.00 C ATOM 733 O TRP A 465 45.668 6.935 -9.741 1.00 0.00 O ATOM 734 CB TRP A 465 47.008 7.742 -12.727 1.00 0.00 C ATOM 735 CG TRP A 465 46.473 6.414 -13.124 1.00 0.00 C ATOM 736 CD1 TRP A 465 46.778 5.207 -12.572 1.00 0.00 C ATOM 737 CD2 TRP A 465 45.563 6.155 -14.190 1.00 0.00 C ATOM 738 NE1 TRP A 465 46.092 4.210 -13.220 1.00 0.00 N ATOM 739 CE2 TRP A 465 45.340 4.770 -14.221 1.00 0.00 C ATOM 740 CE3 TRP A 465 44.908 6.969 -15.118 1.00 0.00 C ATOM 741 CZ2 TRP A 465 44.489 4.176 -15.145 1.00 0.00 C ATOM 742 CZ3 TRP A 465 44.065 6.379 -16.036 1.00 0.00 C ATOM 743 CH2 TRP A 465 43.862 4.994 -16.043 1.00 0.00 C ATOM 0 H TRP A 465 47.352 10.060 -12.256 1.00 0.00 H new ATOM 0 HA TRP A 465 45.221 8.410 -11.679 1.00 0.00 H new ATOM 0 HB2 TRP A 465 46.949 8.410 -13.586 1.00 0.00 H new ATOM 0 HB3 TRP A 465 48.064 7.630 -12.482 1.00 0.00 H new ATOM 0 HD1 TRP A 465 47.459 5.057 -11.747 1.00 0.00 H new ATOM 0 HE1 TRP A 465 46.135 3.216 -12.994 1.00 0.00 H new ATOM 0 HE3 TRP A 465 45.059 8.038 -15.116 1.00 0.00 H new ATOM 0 HZ2 TRP A 465 44.329 3.108 -15.153 1.00 0.00 H new ATOM 0 HZ3 TRP A 465 43.553 6.995 -16.761 1.00 0.00 H new ATOM 0 HH2 TRP A 465 43.195 4.562 -16.774 1.00 0.00 H new ATOM 754 N VAL A 466 47.791 7.688 -9.722 1.00 0.00 N ATOM 755 CA VAL A 466 48.157 6.918 -8.518 1.00 0.00 C ATOM 756 C VAL A 466 47.428 7.423 -7.261 1.00 0.00 C ATOM 757 O VAL A 466 47.103 6.641 -6.365 1.00 0.00 O ATOM 758 CB VAL A 466 49.683 6.942 -8.242 1.00 0.00 C ATOM 759 CG1 VAL A 466 50.053 5.932 -7.174 1.00 0.00 C ATOM 760 CG2 VAL A 466 50.479 6.692 -9.506 1.00 0.00 C ATOM 0 H VAL A 466 48.543 8.263 -10.103 1.00 0.00 H new ATOM 0 HA VAL A 466 47.847 5.895 -8.730 1.00 0.00 H new ATOM 0 HB VAL A 466 49.935 7.939 -7.880 1.00 0.00 H new ATOM 0 HG11 VAL A 466 51.128 5.967 -6.997 1.00 0.00 H new ATOM 0 HG12 VAL A 466 49.525 6.170 -6.250 1.00 0.00 H new ATOM 0 HG13 VAL A 466 49.772 4.932 -7.506 1.00 0.00 H new ATOM 0 HG21 VAL A 466 51.544 6.716 -9.276 1.00 0.00 H new ATOM 0 HG22 VAL A 466 50.217 5.715 -9.914 1.00 0.00 H new ATOM 0 HG23 VAL A 466 50.249 7.465 -10.240 1.00 0.00 H new ATOM 770 N CYS A 467 47.162 8.716 -7.201 1.00 0.00 N ATOM 771 CA CYS A 467 46.528 9.294 -6.026 1.00 0.00 C ATOM 772 C CYS A 467 45.018 9.442 -6.231 1.00 0.00 C ATOM 773 O CYS A 467 44.477 9.017 -7.250 1.00 0.00 O ATOM 774 CB CYS A 467 47.172 10.639 -5.694 1.00 0.00 C ATOM 775 SG CYS A 467 48.972 10.532 -5.367 1.00 0.00 S ATOM 0 H CYS A 467 47.372 9.382 -7.944 1.00 0.00 H new ATOM 0 HA CYS A 467 46.678 8.619 -5.183 1.00 0.00 H new ATOM 0 HB2 CYS A 467 47.002 11.327 -6.522 1.00 0.00 H new ATOM 0 HB3 CYS A 467 46.677 11.063 -4.820 1.00 0.00 H new ATOM 0 HG CYS A 467 49.529 11.678 -5.626 1.00 0.00 H new ATOM 780 N GLN A 468 44.340 10.002 -5.236 1.00 0.00 N ATOM 781 CA GLN A 468 42.893 10.217 -5.313 1.00 0.00 C ATOM 782 C GLN A 468 42.512 11.554 -4.687 1.00 0.00 C ATOM 783 O GLN A 468 41.386 11.734 -4.226 1.00 0.00 O ATOM 784 CB GLN A 468 42.126 9.090 -4.602 1.00 0.00 C ATOM 785 CG GLN A 468 42.322 7.717 -5.215 1.00 0.00 C ATOM 786 CD GLN A 468 41.383 6.681 -4.638 1.00 0.00 C ATOM 787 OE1 GLN A 468 40.278 6.476 -5.147 1.00 0.00 O ATOM 788 NE2 GLN A 468 41.803 6.028 -3.572 1.00 0.00 N ATOM 0 H GLN A 468 44.766 10.317 -4.364 1.00 0.00 H new ATOM 0 HA GLN A 468 42.620 10.220 -6.368 1.00 0.00 H new ATOM 0 HB2 GLN A 468 42.438 9.057 -3.558 1.00 0.00 H new ATOM 0 HB3 GLN A 468 41.063 9.330 -4.609 1.00 0.00 H new ATOM 0 HG2 GLN A 468 42.170 7.780 -6.292 1.00 0.00 H new ATOM 0 HG3 GLN A 468 43.352 7.396 -5.057 1.00 0.00 H new ATOM 0 HE21 GLN A 468 42.724 6.227 -3.182 1.00 0.00 H new ATOM 0 HE22 GLN A 468 41.207 5.323 -3.138 1.00 0.00 H new ATOM 797 N THR A 469 43.439 12.489 -4.687 1.00 0.00 N ATOM 798 CA THR A 469 43.189 13.793 -4.103 1.00 0.00 C ATOM 799 C THR A 469 43.147 14.875 -5.182 1.00 0.00 C ATOM 800 O THR A 469 42.085 15.391 -5.525 1.00 0.00 O ATOM 801 CB THR A 469 44.261 14.146 -3.052 1.00 0.00 C ATOM 802 OG1 THR A 469 44.386 13.069 -2.106 1.00 0.00 O ATOM 803 CG2 THR A 469 43.889 15.422 -2.314 1.00 0.00 C ATOM 0 H THR A 469 44.371 12.372 -5.084 1.00 0.00 H new ATOM 0 HA THR A 469 42.218 13.749 -3.609 1.00 0.00 H new ATOM 0 HB THR A 469 45.210 14.300 -3.565 1.00 0.00 H new ATOM 0 HG1 THR A 469 45.069 13.296 -1.441 1.00 0.00 H new ATOM 0 HG21 THR A 469 44.658 15.654 -1.577 1.00 0.00 H new ATOM 0 HG22 THR A 469 43.809 16.244 -3.026 1.00 0.00 H new ATOM 0 HG23 THR A 469 42.933 15.285 -1.809 1.00 0.00 H new ATOM 811 N GLU A 470 44.303 15.201 -5.697 1.00 0.00 N ATOM 812 CA GLU A 470 44.455 16.173 -6.745 1.00 0.00 C ATOM 813 C GLU A 470 45.755 15.896 -7.460 1.00 0.00 C ATOM 814 O GLU A 470 46.401 14.888 -7.178 1.00 0.00 O ATOM 815 CB GLU A 470 44.468 17.586 -6.169 1.00 0.00 C ATOM 816 CG GLU A 470 45.596 17.851 -5.188 1.00 0.00 C ATOM 817 CD GLU A 470 45.781 19.323 -4.919 1.00 0.00 C ATOM 818 OE1 GLU A 470 45.049 19.882 -4.075 1.00 0.00 O ATOM 819 OE2 GLU A 470 46.653 19.938 -5.560 1.00 0.00 O ATOM 0 H GLU A 470 45.184 14.788 -5.392 1.00 0.00 H new ATOM 0 HA GLU A 470 43.617 16.100 -7.439 1.00 0.00 H new ATOM 0 HB2 GLU A 470 44.541 18.300 -6.990 1.00 0.00 H new ATOM 0 HB3 GLU A 470 43.517 17.771 -5.670 1.00 0.00 H new ATOM 0 HG2 GLU A 470 45.389 17.335 -4.250 1.00 0.00 H new ATOM 0 HG3 GLU A 470 46.524 17.436 -5.582 1.00 0.00 H new ATOM 826 N TRP A 471 46.150 16.778 -8.374 1.00 0.00 N ATOM 827 CA TRP A 471 47.415 16.607 -9.066 1.00 0.00 C ATOM 828 C TRP A 471 48.571 16.588 -8.058 1.00 0.00 C ATOM 829 O TRP A 471 49.490 15.790 -8.180 1.00 0.00 O ATOM 830 CB TRP A 471 47.621 17.691 -10.149 1.00 0.00 C ATOM 831 CG TRP A 471 47.628 19.110 -9.642 1.00 0.00 C ATOM 832 CD1 TRP A 471 48.703 19.805 -9.158 1.00 0.00 C ATOM 833 CD2 TRP A 471 46.513 20.009 -9.590 1.00 0.00 C ATOM 834 NE1 TRP A 471 48.320 21.072 -8.800 1.00 0.00 N ATOM 835 CE2 TRP A 471 46.983 21.224 -9.057 1.00 0.00 C ATOM 836 CE3 TRP A 471 45.163 19.903 -9.940 1.00 0.00 C ATOM 837 CZ2 TRP A 471 46.152 22.322 -8.867 1.00 0.00 C ATOM 838 CZ3 TRP A 471 44.340 20.995 -9.751 1.00 0.00 C ATOM 839 CH2 TRP A 471 44.836 22.191 -9.219 1.00 0.00 C ATOM 0 H TRP A 471 45.619 17.605 -8.647 1.00 0.00 H new ATOM 0 HA TRP A 471 47.396 15.647 -9.582 1.00 0.00 H new ATOM 0 HB2 TRP A 471 48.566 17.499 -10.658 1.00 0.00 H new ATOM 0 HB3 TRP A 471 46.832 17.592 -10.894 1.00 0.00 H new ATOM 0 HD1 TRP A 471 49.706 19.413 -9.071 1.00 0.00 H new ATOM 0 HE1 TRP A 471 48.932 21.786 -8.406 1.00 0.00 H new ATOM 0 HE3 TRP A 471 44.772 18.984 -10.351 1.00 0.00 H new ATOM 0 HZ2 TRP A 471 46.532 23.246 -8.456 1.00 0.00 H new ATOM 0 HZ3 TRP A 471 43.296 20.925 -10.018 1.00 0.00 H new ATOM 0 HH2 TRP A 471 44.166 23.028 -9.084 1.00 0.00 H new ATOM 850 N THR A 472 48.481 17.458 -7.045 1.00 0.00 N ATOM 851 CA THR A 472 49.459 17.518 -5.960 1.00 0.00 C ATOM 852 C THR A 472 50.827 18.062 -6.430 1.00 0.00 C ATOM 853 O THR A 472 51.424 17.564 -7.384 1.00 0.00 O ATOM 854 CB THR A 472 49.640 16.122 -5.308 1.00 0.00 C ATOM 855 OG1 THR A 472 48.349 15.533 -5.069 1.00 0.00 O ATOM 856 CG2 THR A 472 50.388 16.233 -3.989 1.00 0.00 C ATOM 0 H THR A 472 47.727 18.139 -6.957 1.00 0.00 H new ATOM 0 HA THR A 472 49.065 18.214 -5.220 1.00 0.00 H new ATOM 0 HB THR A 472 50.219 15.497 -5.988 1.00 0.00 H new ATOM 0 HG1 THR A 472 47.982 15.195 -5.913 1.00 0.00 H new ATOM 0 HG21 THR A 472 50.503 15.241 -3.551 1.00 0.00 H new ATOM 0 HG22 THR A 472 51.372 16.668 -4.164 1.00 0.00 H new ATOM 0 HG23 THR A 472 49.827 16.869 -3.305 1.00 0.00 H new ATOM 864 N ARG A 473 51.312 19.096 -5.749 1.00 0.00 N ATOM 865 CA ARG A 473 52.612 19.683 -6.068 1.00 0.00 C ATOM 866 C ARG A 473 53.728 18.689 -5.761 1.00 0.00 C ATOM 867 O ARG A 473 54.748 18.653 -6.448 1.00 0.00 O ATOM 868 CB ARG A 473 52.835 20.977 -5.271 1.00 0.00 C ATOM 869 CG ARG A 473 54.226 21.579 -5.432 1.00 0.00 C ATOM 870 CD ARG A 473 54.384 22.309 -6.754 1.00 0.00 C ATOM 871 NE ARG A 473 53.733 23.619 -6.729 1.00 0.00 N ATOM 872 CZ ARG A 473 53.707 24.471 -7.759 1.00 0.00 C ATOM 873 NH1 ARG A 473 54.248 24.134 -8.927 1.00 0.00 N ATOM 874 NH2 ARG A 473 53.138 25.657 -7.619 1.00 0.00 N ATOM 0 H ARG A 473 50.826 19.545 -4.973 1.00 0.00 H new ATOM 0 HA ARG A 473 52.626 19.922 -7.131 1.00 0.00 H new ATOM 0 HB2 ARG A 473 52.094 21.714 -5.582 1.00 0.00 H new ATOM 0 HB3 ARG A 473 52.659 20.774 -4.215 1.00 0.00 H new ATOM 0 HG2 ARG A 473 54.418 22.270 -4.612 1.00 0.00 H new ATOM 0 HG3 ARG A 473 54.973 20.788 -5.364 1.00 0.00 H new ATOM 0 HD2 ARG A 473 55.444 22.433 -6.977 1.00 0.00 H new ATOM 0 HD3 ARG A 473 53.958 21.706 -7.556 1.00 0.00 H new ATOM 0 HE ARG A 473 53.267 23.902 -5.867 1.00 0.00 H new ATOM 0 HH11 ARG A 473 54.686 23.220 -9.041 1.00 0.00 H new ATOM 0 HH12 ARG A 473 54.224 24.789 -9.708 1.00 0.00 H new ATOM 0 HH21 ARG A 473 52.720 25.920 -6.726 1.00 0.00 H new ATOM 0 HH22 ARG A 473 53.117 26.308 -8.404 1.00 0.00 H new ATOM 888 N ASP A 474 53.526 17.880 -4.727 1.00 0.00 N ATOM 889 CA ASP A 474 54.507 16.864 -4.338 1.00 0.00 C ATOM 890 C ASP A 474 54.652 15.817 -5.434 1.00 0.00 C ATOM 891 O ASP A 474 55.725 15.247 -5.631 1.00 0.00 O ATOM 892 CB ASP A 474 54.112 16.189 -3.020 1.00 0.00 C ATOM 893 CG ASP A 474 54.060 17.156 -1.853 1.00 0.00 C ATOM 894 OD1 ASP A 474 55.136 17.568 -1.367 1.00 0.00 O ATOM 895 OD2 ASP A 474 52.944 17.508 -1.414 1.00 0.00 O ATOM 0 H ASP A 474 52.692 17.905 -4.140 1.00 0.00 H new ATOM 0 HA ASP A 474 55.465 17.364 -4.194 1.00 0.00 H new ATOM 0 HB2 ASP A 474 53.137 15.717 -3.138 1.00 0.00 H new ATOM 0 HB3 ASP A 474 54.825 15.396 -2.796 1.00 0.00 H new ATOM 900 N CYS A 475 53.564 15.583 -6.155 1.00 0.00 N ATOM 901 CA CYS A 475 53.554 14.630 -7.248 1.00 0.00 C ATOM 902 C CYS A 475 54.102 15.262 -8.526 1.00 0.00 C ATOM 903 O CYS A 475 54.501 14.563 -9.454 1.00 0.00 O ATOM 904 CB CYS A 475 52.138 14.121 -7.481 1.00 0.00 C ATOM 905 SG CYS A 475 51.423 13.222 -6.061 1.00 0.00 S ATOM 0 H CYS A 475 52.670 16.047 -5.997 1.00 0.00 H new ATOM 0 HA CYS A 475 54.196 13.791 -6.979 1.00 0.00 H new ATOM 0 HB2 CYS A 475 51.495 14.967 -7.722 1.00 0.00 H new ATOM 0 HB3 CYS A 475 52.139 13.463 -8.350 1.00 0.00 H new ATOM 0 HG CYS A 475 51.174 11.994 -6.406 1.00 0.00 H new ATOM 910 N MET A 476 54.112 16.581 -8.564 1.00 0.00 N ATOM 911 CA MET A 476 54.616 17.318 -9.716 1.00 0.00 C ATOM 912 C MET A 476 56.092 17.019 -9.938 1.00 0.00 C ATOM 913 O MET A 476 56.939 17.374 -9.114 1.00 0.00 O ATOM 914 CB MET A 476 54.391 18.823 -9.526 1.00 0.00 C ATOM 915 CG MET A 476 54.862 19.680 -10.688 1.00 0.00 C ATOM 916 SD MET A 476 54.496 21.431 -10.449 1.00 0.00 S ATOM 917 CE MET A 476 52.700 21.407 -10.452 1.00 0.00 C ATOM 0 H MET A 476 53.774 17.172 -7.804 1.00 0.00 H new ATOM 0 HA MET A 476 54.067 16.996 -10.601 1.00 0.00 H new ATOM 0 HB2 MET A 476 53.328 19.002 -9.366 1.00 0.00 H new ATOM 0 HB3 MET A 476 54.907 19.144 -8.621 1.00 0.00 H new ATOM 0 HG2 MET A 476 55.937 19.551 -10.818 1.00 0.00 H new ATOM 0 HG3 MET A 476 54.386 19.335 -11.606 1.00 0.00 H new ATOM 0 HE1 MET A 476 52.323 22.402 -10.688 1.00 0.00 H new ATOM 0 HE2 MET A 476 52.347 20.698 -11.201 1.00 0.00 H new ATOM 0 HE3 MET A 476 52.339 21.106 -9.469 1.00 0.00 H new ATOM 927 N GLY A 477 56.389 16.361 -11.042 1.00 0.00 N ATOM 928 CA GLY A 477 57.755 15.998 -11.345 1.00 0.00 C ATOM 929 C GLY A 477 58.043 14.556 -10.995 1.00 0.00 C ATOM 930 O GLY A 477 59.010 13.974 -11.471 1.00 0.00 O ATOM 0 H GLY A 477 55.704 16.069 -11.740 1.00 0.00 H new ATOM 0 HA2 GLY A 477 57.948 16.160 -12.406 1.00 0.00 H new ATOM 0 HA3 GLY A 477 58.435 16.648 -10.795 1.00 0.00 H new ATOM 934 N ALA A 478 57.186 13.972 -10.183 1.00 0.00 N ATOM 935 CA ALA A 478 57.377 12.609 -9.728 1.00 0.00 C ATOM 936 C ALA A 478 56.091 11.805 -9.858 1.00 0.00 C ATOM 937 O ALA A 478 55.771 10.985 -8.989 1.00 0.00 O ATOM 938 CB ALA A 478 57.849 12.620 -8.283 1.00 0.00 C ATOM 0 H ALA A 478 56.345 14.423 -9.822 1.00 0.00 H new ATOM 0 HA ALA A 478 58.133 12.133 -10.353 1.00 0.00 H new ATOM 0 HB1 ALA A 478 57.993 11.596 -7.939 1.00 0.00 H new ATOM 0 HB2 ALA A 478 58.792 13.162 -8.212 1.00 0.00 H new ATOM 0 HB3 ALA A 478 57.101 13.110 -7.660 1.00 0.00 H new ATOM 944 N HIS A 479 55.357 12.021 -10.942 1.00 0.00 N ATOM 945 CA HIS A 479 54.099 11.315 -11.151 1.00 0.00 C ATOM 946 C HIS A 479 53.758 11.196 -12.632 1.00 0.00 C ATOM 947 O HIS A 479 53.903 10.130 -13.228 1.00 0.00 O ATOM 948 CB HIS A 479 52.963 12.035 -10.437 1.00 0.00 C ATOM 949 CG HIS A 479 52.189 11.202 -9.460 1.00 0.00 C ATOM 950 ND1 HIS A 479 50.955 10.681 -9.732 1.00 0.00 N ATOM 951 CD2 HIS A 479 52.453 10.880 -8.169 1.00 0.00 C ATOM 952 CE1 HIS A 479 50.500 10.088 -8.629 1.00 0.00 C ATOM 953 NE2 HIS A 479 51.368 10.180 -7.645 1.00 0.00 N ATOM 0 H HIS A 479 55.608 12.674 -11.685 1.00 0.00 H new ATOM 0 HA HIS A 479 54.221 10.312 -10.741 1.00 0.00 H new ATOM 0 HB2 HIS A 479 53.375 12.895 -9.909 1.00 0.00 H new ATOM 0 HB3 HIS A 479 52.272 12.422 -11.186 1.00 0.00 H new ATOM 0 HD2 HIS A 479 53.358 11.126 -7.634 1.00 0.00 H new ATOM 0 HE1 HIS A 479 49.542 9.595 -8.553 1.00 0.00 H new ATOM 0 HE2 HIS A 479 51.268 9.816 -6.698 1.00 0.00 H new ATOM 961 N TRP A 480 53.316 12.300 -13.225 1.00 0.00 N ATOM 962 CA TRP A 480 52.853 12.290 -14.606 1.00 0.00 C ATOM 963 C TRP A 480 53.953 12.119 -15.619 1.00 0.00 C ATOM 964 O TRP A 480 55.037 12.686 -15.485 1.00 0.00 O ATOM 965 CB TRP A 480 51.988 13.505 -14.938 1.00 0.00 C ATOM 966 CG TRP A 480 52.326 14.736 -14.177 1.00 0.00 C ATOM 967 CD1 TRP A 480 53.284 15.656 -14.473 1.00 0.00 C ATOM 968 CD2 TRP A 480 51.680 15.186 -12.996 1.00 0.00 C ATOM 969 NE1 TRP A 480 53.272 16.654 -13.534 1.00 0.00 N ATOM 970 CE2 TRP A 480 52.294 16.389 -12.615 1.00 0.00 C ATOM 971 CE3 TRP A 480 50.637 14.682 -12.222 1.00 0.00 C ATOM 972 CZ2 TRP A 480 51.900 17.101 -11.488 1.00 0.00 C ATOM 973 CZ3 TRP A 480 50.248 15.387 -11.108 1.00 0.00 C ATOM 974 CH2 TRP A 480 50.878 16.588 -10.751 1.00 0.00 C ATOM 0 H TRP A 480 53.269 13.212 -12.770 1.00 0.00 H new ATOM 0 HA TRP A 480 52.229 11.400 -14.681 1.00 0.00 H new ATOM 0 HB2 TRP A 480 52.077 13.717 -16.003 1.00 0.00 H new ATOM 0 HB3 TRP A 480 50.944 13.253 -14.750 1.00 0.00 H new ATOM 0 HD1 TRP A 480 53.953 15.607 -15.320 1.00 0.00 H new ATOM 0 HE1 TRP A 480 53.892 17.464 -13.522 1.00 0.00 H new ATOM 0 HE3 TRP A 480 50.145 13.759 -12.491 1.00 0.00 H new ATOM 0 HZ2 TRP A 480 52.386 18.024 -11.209 1.00 0.00 H new ATOM 0 HZ3 TRP A 480 49.442 15.009 -10.496 1.00 0.00 H new ATOM 0 HH2 TRP A 480 50.544 17.118 -9.871 1.00 0.00 H new ATOM 985 N PHE A 481 53.647 11.305 -16.636 1.00 0.00 N ATOM 986 CA PHE A 481 54.556 11.012 -17.735 1.00 0.00 C ATOM 987 C PHE A 481 55.819 10.345 -17.211 1.00 0.00 C ATOM 988 O PHE A 481 56.876 10.396 -17.848 1.00 0.00 O ATOM 989 CB PHE A 481 54.901 12.284 -18.517 1.00 0.00 C ATOM 990 CG PHE A 481 53.709 13.099 -18.942 1.00 0.00 C ATOM 991 CD1 PHE A 481 52.959 12.734 -20.043 1.00 0.00 C ATOM 992 CD2 PHE A 481 53.344 14.235 -18.237 1.00 0.00 C ATOM 993 CE1 PHE A 481 51.866 13.484 -20.434 1.00 0.00 C ATOM 994 CE2 PHE A 481 52.254 14.988 -18.622 1.00 0.00 C ATOM 995 CZ PHE A 481 51.514 14.611 -19.722 1.00 0.00 C ATOM 0 H PHE A 481 52.748 10.829 -16.714 1.00 0.00 H new ATOM 0 HA PHE A 481 54.056 10.325 -18.418 1.00 0.00 H new ATOM 0 HB2 PHE A 481 55.551 12.907 -17.903 1.00 0.00 H new ATOM 0 HB3 PHE A 481 55.470 12.007 -19.404 1.00 0.00 H new ATOM 0 HD1 PHE A 481 53.230 11.852 -20.605 1.00 0.00 H new ATOM 0 HD2 PHE A 481 53.921 14.535 -17.374 1.00 0.00 H new ATOM 0 HE1 PHE A 481 51.288 13.187 -21.297 1.00 0.00 H new ATOM 0 HE2 PHE A 481 51.981 15.871 -18.063 1.00 0.00 H new ATOM 0 HZ PHE A 481 50.660 15.198 -20.026 1.00 0.00 H new ATOM 1005 N GLY A 482 55.691 9.707 -16.057 1.00 0.00 N ATOM 1006 CA GLY A 482 56.812 9.055 -15.432 1.00 0.00 C ATOM 1007 C GLY A 482 57.712 10.048 -14.730 1.00 0.00 C ATOM 1008 O GLY A 482 57.468 10.345 -13.548 1.00 0.00 O ATOM 1009 OXT GLY A 482 58.665 10.547 -15.362 1.00 0.00 O ATOM 0 H GLY A 482 54.815 9.632 -15.540 1.00 0.00 H new ATOM 0 HA2 GLY A 482 56.451 8.319 -14.714 1.00 0.00 H new ATOM 0 HA3 GLY A 482 57.384 8.513 -16.185 1.00 0.00 H new