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 164:sc= -1.39! USER MOD Set 1.2: A 467 CYS SG : rot -150:sc= -1.14 USER MOD Set 1.3: A 475 CYS SG : rot 148:sc= -3.9! USER MOD Set 1.4: A 479 HIS : no HD1:sc= -7.47! C(o=-14!,f=-14!) USER MOD Set 2.1: A 436 CYS SG : rot -159:sc= 1.22 USER MOD Set 2.2: A 439 CYS SG : rot -40:sc= 0.0333! USER MOD Set 2.3: A 441 THR OG1 : rot 155:sc= -0.18 USER MOD Set 2.4: A 454 CYS SG : rot -142:sc= -0.436 USER MOD Set 2.5: A 459 CYS SG : rot 137:sc= 0.284 USER MOD Single : A 425 SER OG : rot 180:sc= 0 USER MOD Single : A 426 ASN : amide:sc= 0 X(o=0,f=-0.014) USER MOD Single : A 432 SER OG : rot 180:sc= 0 USER MOD Single : A 433 THR OG1 : rot -140:sc= 0 USER MOD Single : A 434 LYS NZ :NH3+ 154:sc= -0.0254 (180deg=-0.241) USER MOD Single : A 438 LYS NZ :NH3+ -168:sc= -0.0246 (180deg=-0.255) USER MOD Single : A 443 THR OG1 : rot 180:sc= 0 USER MOD Single : A 449 CYS SG : rot 180:sc= 0 USER MOD Single : A 450 MET CE :methyl -170:sc= -1.92! (180deg=-2.17!) USER MOD Single : A 451 HIS : no HD1:sc= 0.0394 K(o=0.21,f=-4.5!) USER MOD Single : A 452 MET CE :methyl -104:sc= -4.52! (180deg=-6.87!) USER MOD Single : A 455 THR OG1 : rot -28:sc= 1.05 USER MOD Single : A 468 GLN : amide:sc= -0.0447 X(o=-0.045,f=-0.25) USER MOD Single : A 469 THR OG1 : rot 19:sc= 0.545 USER MOD Single : A 472 THR OG1 : rot 87:sc= 0.0546 USER MOD Single : A 476 MET CE :methyl 174:sc= -1.19 (180deg=-1.21) USER MOD ----------------------------------------------------------------- ATOM 31 N GLU A 418 20.535 -21.984 -25.539 1.00 0.00 N ATOM 32 CA GLU A 418 20.288 -21.696 -26.943 1.00 0.00 C ATOM 33 C GLU A 418 20.171 -20.197 -27.165 1.00 0.00 C ATOM 34 O GLU A 418 20.424 -19.696 -28.262 1.00 0.00 O ATOM 35 CB GLU A 418 19.011 -22.392 -27.414 1.00 0.00 C ATOM 36 CG GLU A 418 19.073 -23.909 -27.347 1.00 0.00 C ATOM 37 CD GLU A 418 20.042 -24.502 -28.340 1.00 0.00 C ATOM 38 OE1 GLU A 418 21.253 -24.538 -28.050 1.00 0.00 O ATOM 39 OE2 GLU A 418 19.593 -24.948 -29.419 1.00 0.00 O ATOM 0 HA GLU A 418 21.130 -22.074 -27.523 1.00 0.00 H new ATOM 0 HB2 GLU A 418 18.175 -22.046 -26.806 1.00 0.00 H new ATOM 0 HB3 GLU A 418 18.804 -22.092 -28.441 1.00 0.00 H new ATOM 0 HG2 GLU A 418 19.362 -24.212 -26.340 1.00 0.00 H new ATOM 0 HG3 GLU A 418 18.079 -24.317 -27.530 1.00 0.00 H new ATOM 46 N ALA A 419 19.783 -19.484 -26.125 1.00 0.00 N ATOM 47 CA ALA A 419 19.647 -18.044 -26.204 1.00 0.00 C ATOM 48 C ALA A 419 20.744 -17.351 -25.423 1.00 0.00 C ATOM 49 O ALA A 419 21.570 -18.000 -24.776 1.00 0.00 O ATOM 50 CB ALA A 419 18.290 -17.597 -25.696 1.00 0.00 C ATOM 0 H ALA A 419 19.556 -19.881 -25.213 1.00 0.00 H new ATOM 0 HA ALA A 419 19.736 -17.764 -27.254 1.00 0.00 H new ATOM 0 HB1 ALA A 419 18.215 -16.512 -25.766 1.00 0.00 H new ATOM 0 HB2 ALA A 419 17.507 -18.055 -26.300 1.00 0.00 H new ATOM 0 HB3 ALA A 419 18.172 -17.902 -24.656 1.00 0.00 H new ATOM 56 N ARG A 420 20.745 -16.040 -25.486 1.00 0.00 N ATOM 57 CA ARG A 420 21.722 -15.240 -24.795 1.00 0.00 C ATOM 58 C ARG A 420 21.224 -14.882 -23.396 1.00 0.00 C ATOM 59 O ARG A 420 20.368 -14.011 -23.231 1.00 0.00 O ATOM 60 CB ARG A 420 22.008 -13.973 -25.597 1.00 0.00 C ATOM 61 CG ARG A 420 23.085 -13.074 -24.995 1.00 0.00 C ATOM 62 CD ARG A 420 24.458 -13.736 -25.011 1.00 0.00 C ATOM 63 NE ARG A 420 24.981 -13.903 -26.372 1.00 0.00 N ATOM 64 CZ ARG A 420 26.220 -14.330 -26.658 1.00 0.00 C ATOM 65 NH1 ARG A 420 27.058 -14.662 -25.682 1.00 0.00 N ATOM 66 NH2 ARG A 420 26.615 -14.423 -27.923 1.00 0.00 N ATOM 0 H ARG A 420 20.065 -15.499 -26.020 1.00 0.00 H new ATOM 0 HA ARG A 420 22.644 -15.813 -24.694 1.00 0.00 H new ATOM 0 HB2 ARG A 420 22.311 -14.257 -26.605 1.00 0.00 H new ATOM 0 HB3 ARG A 420 21.085 -13.401 -25.690 1.00 0.00 H new ATOM 0 HG2 ARG A 420 23.128 -12.138 -25.551 1.00 0.00 H new ATOM 0 HG3 ARG A 420 22.816 -12.823 -23.969 1.00 0.00 H new ATOM 0 HD2 ARG A 420 25.155 -13.135 -24.428 1.00 0.00 H new ATOM 0 HD3 ARG A 420 24.395 -14.710 -24.527 1.00 0.00 H new ATOM 0 HE ARG A 420 24.362 -13.680 -27.151 1.00 0.00 H new ATOM 0 HH11 ARG A 420 26.760 -14.593 -24.709 1.00 0.00 H new ATOM 0 HH12 ARG A 420 27.999 -14.986 -25.906 1.00 0.00 H new ATOM 0 HH21 ARG A 420 25.976 -14.170 -28.677 1.00 0.00 H new ATOM 0 HH22 ARG A 420 27.557 -14.748 -28.141 1.00 0.00 H new ATOM 80 N TRP A 421 21.744 -15.571 -22.401 1.00 0.00 N ATOM 81 CA TRP A 421 21.371 -15.313 -21.018 1.00 0.00 C ATOM 82 C TRP A 421 22.516 -14.645 -20.285 1.00 0.00 C ATOM 83 O TRP A 421 22.318 -13.696 -19.520 1.00 0.00 O ATOM 84 CB TRP A 421 20.987 -16.611 -20.309 1.00 0.00 C ATOM 85 CG TRP A 421 19.769 -17.270 -20.874 1.00 0.00 C ATOM 86 CD1 TRP A 421 19.726 -18.162 -21.901 1.00 0.00 C ATOM 87 CD2 TRP A 421 18.419 -17.090 -20.440 1.00 0.00 C ATOM 88 NE1 TRP A 421 18.433 -18.550 -22.133 1.00 0.00 N ATOM 89 CE2 TRP A 421 17.609 -17.906 -21.250 1.00 0.00 C ATOM 90 CE3 TRP A 421 17.815 -16.318 -19.444 1.00 0.00 C ATOM 91 CZ2 TRP A 421 16.229 -17.974 -21.097 1.00 0.00 C ATOM 92 CZ3 TRP A 421 16.443 -16.386 -19.292 1.00 0.00 C ATOM 93 CH2 TRP A 421 15.667 -17.209 -20.114 1.00 0.00 C ATOM 0 H TRP A 421 22.429 -16.317 -22.521 1.00 0.00 H new ATOM 0 HA TRP A 421 20.507 -14.648 -21.015 1.00 0.00 H new ATOM 0 HB2 TRP A 421 21.824 -17.306 -20.366 1.00 0.00 H new ATOM 0 HB3 TRP A 421 20.818 -16.401 -19.253 1.00 0.00 H new ATOM 0 HD1 TRP A 421 20.586 -18.513 -22.453 1.00 0.00 H new ATOM 0 HE1 TRP A 421 18.133 -19.212 -22.848 1.00 0.00 H new ATOM 0 HE3 TRP A 421 18.409 -15.681 -18.805 1.00 0.00 H new ATOM 0 HZ2 TRP A 421 15.625 -18.607 -21.730 1.00 0.00 H new ATOM 0 HZ3 TRP A 421 15.963 -15.794 -18.527 1.00 0.00 H new ATOM 0 HH2 TRP A 421 14.597 -17.241 -19.968 1.00 0.00 H new ATOM 104 N ASP A 422 23.709 -15.144 -20.521 1.00 0.00 N ATOM 105 CA ASP A 422 24.904 -14.622 -19.889 1.00 0.00 C ATOM 106 C ASP A 422 25.732 -13.838 -20.898 1.00 0.00 C ATOM 107 O ASP A 422 25.893 -14.265 -22.043 1.00 0.00 O ATOM 108 CB ASP A 422 25.732 -15.771 -19.297 1.00 0.00 C ATOM 109 CG ASP A 422 27.017 -15.302 -18.646 1.00 0.00 C ATOM 110 OD1 ASP A 422 28.043 -15.226 -19.341 1.00 0.00 O ATOM 111 OD2 ASP A 422 27.006 -15.010 -17.430 1.00 0.00 O ATOM 0 H ASP A 422 23.880 -15.923 -21.156 1.00 0.00 H new ATOM 0 HA ASP A 422 24.611 -13.950 -19.082 1.00 0.00 H new ATOM 0 HB2 ASP A 422 25.131 -16.302 -18.559 1.00 0.00 H new ATOM 0 HB3 ASP A 422 25.970 -16.484 -20.087 1.00 0.00 H new ATOM 116 N GLU A 423 26.231 -12.691 -20.478 1.00 0.00 N ATOM 117 CA GLU A 423 27.045 -11.848 -21.334 1.00 0.00 C ATOM 118 C GLU A 423 28.521 -12.104 -21.069 1.00 0.00 C ATOM 119 O GLU A 423 28.996 -11.928 -19.945 1.00 0.00 O ATOM 120 CB GLU A 423 26.716 -10.370 -21.093 1.00 0.00 C ATOM 121 CG GLU A 423 27.515 -9.408 -21.955 1.00 0.00 C ATOM 122 CD GLU A 423 27.215 -7.959 -21.643 1.00 0.00 C ATOM 123 OE1 GLU A 423 27.816 -7.412 -20.693 1.00 0.00 O ATOM 124 OE2 GLU A 423 26.386 -7.352 -22.348 1.00 0.00 O ATOM 0 H GLU A 423 26.085 -12.319 -19.540 1.00 0.00 H new ATOM 0 HA GLU A 423 26.825 -12.090 -22.374 1.00 0.00 H new ATOM 0 HB2 GLU A 423 25.654 -10.210 -21.278 1.00 0.00 H new ATOM 0 HB3 GLU A 423 26.895 -10.135 -20.044 1.00 0.00 H new ATOM 0 HG2 GLU A 423 28.579 -9.594 -21.810 1.00 0.00 H new ATOM 0 HG3 GLU A 423 27.298 -9.602 -23.005 1.00 0.00 H new ATOM 131 N ALA A 424 29.239 -12.522 -22.095 1.00 0.00 N ATOM 132 CA ALA A 424 30.660 -12.803 -21.971 1.00 0.00 C ATOM 133 C ALA A 424 31.454 -11.507 -21.896 1.00 0.00 C ATOM 134 O ALA A 424 31.485 -10.727 -22.851 1.00 0.00 O ATOM 135 CB ALA A 424 31.136 -13.654 -23.140 1.00 0.00 C ATOM 0 H ALA A 424 28.860 -12.676 -23.029 1.00 0.00 H new ATOM 0 HA ALA A 424 30.824 -13.360 -21.049 1.00 0.00 H new ATOM 0 HB1 ALA A 424 32.202 -13.856 -23.033 1.00 0.00 H new ATOM 0 HB2 ALA A 424 30.588 -14.596 -23.151 1.00 0.00 H new ATOM 0 HB3 ALA A 424 30.960 -13.120 -24.074 1.00 0.00 H new ATOM 141 N SER A 425 32.092 -11.278 -20.768 1.00 0.00 N ATOM 142 CA SER A 425 32.855 -10.064 -20.563 1.00 0.00 C ATOM 143 C SER A 425 34.317 -10.395 -20.294 1.00 0.00 C ATOM 144 O SER A 425 34.638 -11.488 -19.826 1.00 0.00 O ATOM 145 CB SER A 425 32.258 -9.262 -19.394 1.00 0.00 C ATOM 146 OG SER A 425 32.918 -8.015 -19.228 1.00 0.00 O ATOM 0 H SER A 425 32.098 -11.920 -19.975 1.00 0.00 H new ATOM 0 HA SER A 425 32.804 -9.457 -21.467 1.00 0.00 H new ATOM 0 HB2 SER A 425 31.196 -9.092 -19.573 1.00 0.00 H new ATOM 0 HB3 SER A 425 32.338 -9.842 -18.475 1.00 0.00 H new ATOM 0 HG SER A 425 32.515 -7.529 -18.479 1.00 0.00 H new ATOM 152 N ASN A 426 35.195 -9.464 -20.606 1.00 0.00 N ATOM 153 CA ASN A 426 36.613 -9.651 -20.380 1.00 0.00 C ATOM 154 C ASN A 426 37.078 -8.736 -19.269 1.00 0.00 C ATOM 155 O ASN A 426 36.869 -7.524 -19.328 1.00 0.00 O ATOM 156 CB ASN A 426 37.405 -9.376 -21.657 1.00 0.00 C ATOM 157 CG ASN A 426 38.899 -9.586 -21.482 1.00 0.00 C ATOM 158 OD1 ASN A 426 39.637 -8.657 -21.146 1.00 0.00 O ATOM 159 ND2 ASN A 426 39.350 -10.804 -21.703 1.00 0.00 N ATOM 0 H ASN A 426 34.949 -8.565 -21.019 1.00 0.00 H new ATOM 0 HA ASN A 426 36.787 -10.687 -20.088 1.00 0.00 H new ATOM 0 HB2 ASN A 426 37.042 -10.028 -22.451 1.00 0.00 H new ATOM 0 HB3 ASN A 426 37.222 -8.351 -21.978 1.00 0.00 H new ATOM 0 HD21 ASN A 426 40.344 -11.007 -21.598 1.00 0.00 H new ATOM 0 HD22 ASN A 426 38.705 -11.544 -21.980 1.00 0.00 H new ATOM 166 N VAL A 427 37.688 -9.307 -18.253 1.00 0.00 N ATOM 167 CA VAL A 427 38.149 -8.525 -17.126 1.00 0.00 C ATOM 168 C VAL A 427 39.670 -8.445 -17.082 1.00 0.00 C ATOM 169 O VAL A 427 40.348 -9.383 -16.658 1.00 0.00 O ATOM 170 CB VAL A 427 37.608 -9.072 -15.783 1.00 0.00 C ATOM 171 CG1 VAL A 427 38.109 -8.229 -14.613 1.00 0.00 C ATOM 172 CG2 VAL A 427 36.088 -9.106 -15.800 1.00 0.00 C ATOM 0 H VAL A 427 37.876 -10.307 -18.184 1.00 0.00 H new ATOM 0 HA VAL A 427 37.754 -7.519 -17.267 1.00 0.00 H new ATOM 0 HB VAL A 427 37.979 -10.089 -15.654 1.00 0.00 H new ATOM 0 HG11 VAL A 427 37.716 -8.632 -13.680 1.00 0.00 H new ATOM 0 HG12 VAL A 427 39.198 -8.252 -14.588 1.00 0.00 H new ATOM 0 HG13 VAL A 427 37.771 -7.200 -14.735 1.00 0.00 H new ATOM 0 HG21 VAL A 427 35.722 -9.493 -14.849 1.00 0.00 H new ATOM 0 HG22 VAL A 427 35.703 -8.098 -15.954 1.00 0.00 H new ATOM 0 HG23 VAL A 427 35.748 -9.752 -16.609 1.00 0.00 H new ATOM 237 N VAL A 431 39.311 -1.138 -12.932 1.00 0.00 N ATOM 238 CA VAL A 431 37.964 -0.739 -12.596 1.00 0.00 C ATOM 239 C VAL A 431 37.433 0.116 -13.735 1.00 0.00 C ATOM 240 O VAL A 431 38.212 0.817 -14.383 1.00 0.00 O ATOM 241 CB VAL A 431 37.907 0.049 -11.250 1.00 0.00 C ATOM 242 CG1 VAL A 431 38.715 1.335 -11.326 1.00 0.00 C ATOM 243 CG2 VAL A 431 36.470 0.336 -10.842 1.00 0.00 C ATOM 0 HA VAL A 431 37.349 -1.629 -12.462 1.00 0.00 H new ATOM 0 HB VAL A 431 38.356 -0.582 -10.483 1.00 0.00 H new ATOM 0 HG11 VAL A 431 38.654 1.860 -10.373 1.00 0.00 H new ATOM 0 HG12 VAL A 431 39.756 1.098 -11.544 1.00 0.00 H new ATOM 0 HG13 VAL A 431 38.314 1.970 -12.116 1.00 0.00 H new ATOM 0 HG21 VAL A 431 36.462 0.886 -9.901 1.00 0.00 H new ATOM 0 HG22 VAL A 431 35.985 0.932 -11.615 1.00 0.00 H new ATOM 0 HG23 VAL A 431 35.932 -0.604 -10.718 1.00 0.00 H new ATOM 253 N SER A 432 36.133 0.037 -13.995 1.00 0.00 N ATOM 254 CA SER A 432 35.516 0.767 -15.102 1.00 0.00 C ATOM 255 C SER A 432 35.875 2.254 -15.079 1.00 0.00 C ATOM 256 O SER A 432 36.391 2.790 -16.059 1.00 0.00 O ATOM 257 CB SER A 432 33.996 0.588 -15.076 1.00 0.00 C ATOM 258 OG SER A 432 33.377 1.282 -16.146 1.00 0.00 O ATOM 0 H SER A 432 35.480 -0.528 -13.452 1.00 0.00 H new ATOM 0 HA SER A 432 35.911 0.349 -16.028 1.00 0.00 H new ATOM 0 HB2 SER A 432 33.752 -0.472 -15.138 1.00 0.00 H new ATOM 0 HB3 SER A 432 33.601 0.951 -14.127 1.00 0.00 H new ATOM 0 HG SER A 432 32.407 1.148 -16.105 1.00 0.00 H new ATOM 264 N THR A 433 35.616 2.913 -13.972 1.00 0.00 N ATOM 265 CA THR A 433 35.896 4.324 -13.870 1.00 0.00 C ATOM 266 C THR A 433 36.453 4.675 -12.505 1.00 0.00 C ATOM 267 O THR A 433 36.276 3.929 -11.544 1.00 0.00 O ATOM 268 CB THR A 433 34.631 5.163 -14.127 1.00 0.00 C ATOM 269 OG1 THR A 433 33.539 4.647 -13.353 1.00 0.00 O ATOM 270 CG2 THR A 433 34.262 5.167 -15.606 1.00 0.00 C ATOM 0 H THR A 433 35.213 2.495 -13.133 1.00 0.00 H new ATOM 0 HA THR A 433 36.641 4.556 -14.632 1.00 0.00 H new ATOM 0 HB THR A 433 34.838 6.190 -13.827 1.00 0.00 H new ATOM 0 HG1 THR A 433 32.718 4.673 -13.888 1.00 0.00 H new ATOM 0 HG21 THR A 433 33.365 5.768 -15.756 1.00 0.00 H new ATOM 0 HG22 THR A 433 35.083 5.591 -16.185 1.00 0.00 H new ATOM 0 HG23 THR A 433 34.074 4.146 -15.937 1.00 0.00 H new ATOM 278 N LYS A 434 37.127 5.799 -12.429 1.00 0.00 N ATOM 279 CA LYS A 434 37.671 6.277 -11.179 1.00 0.00 C ATOM 280 C LYS A 434 36.857 7.472 -10.712 1.00 0.00 C ATOM 281 O LYS A 434 36.606 8.391 -11.488 1.00 0.00 O ATOM 282 CB LYS A 434 39.137 6.677 -11.349 1.00 0.00 C ATOM 283 CG LYS A 434 40.035 5.564 -11.874 1.00 0.00 C ATOM 284 CD LYS A 434 40.208 4.453 -10.861 1.00 0.00 C ATOM 285 CE LYS A 434 41.669 4.263 -10.513 1.00 0.00 C ATOM 286 NZ LYS A 434 42.265 5.479 -9.902 1.00 0.00 N ATOM 0 H LYS A 434 37.313 6.405 -13.228 1.00 0.00 H new ATOM 0 HA LYS A 434 37.619 5.481 -10.436 1.00 0.00 H new ATOM 0 HB2 LYS A 434 39.193 7.525 -12.031 1.00 0.00 H new ATOM 0 HB3 LYS A 434 39.523 7.016 -10.387 1.00 0.00 H new ATOM 0 HG2 LYS A 434 39.609 5.156 -12.791 1.00 0.00 H new ATOM 0 HG3 LYS A 434 41.011 5.976 -12.131 1.00 0.00 H new ATOM 0 HD2 LYS A 434 39.642 4.686 -9.959 1.00 0.00 H new ATOM 0 HD3 LYS A 434 39.801 3.524 -11.261 1.00 0.00 H new ATOM 0 HE2 LYS A 434 41.770 3.425 -9.823 1.00 0.00 H new ATOM 0 HE3 LYS A 434 42.224 4.002 -11.414 1.00 0.00 H new ATOM 0 HZ1 LYS A 434 43.067 5.207 -9.299 1.00 0.00 H new ATOM 0 HZ2 LYS A 434 42.598 6.117 -10.653 1.00 0.00 H new ATOM 0 HZ3 LYS A 434 41.548 5.965 -9.326 1.00 0.00 H new ATOM 300 N PRO A 435 36.410 7.465 -9.459 1.00 0.00 N ATOM 301 CA PRO A 435 35.594 8.547 -8.917 1.00 0.00 C ATOM 302 C PRO A 435 36.392 9.829 -8.648 1.00 0.00 C ATOM 303 O PRO A 435 37.513 9.784 -8.131 1.00 0.00 O ATOM 304 CB PRO A 435 35.059 7.965 -7.607 1.00 0.00 C ATOM 305 CG PRO A 435 36.077 6.960 -7.195 1.00 0.00 C ATOM 306 CD PRO A 435 36.654 6.399 -8.465 1.00 0.00 C ATOM 0 HA PRO A 435 34.818 8.851 -9.619 1.00 0.00 H new ATOM 0 HB2 PRO A 435 34.939 8.740 -6.850 1.00 0.00 H new ATOM 0 HB3 PRO A 435 34.082 7.503 -7.749 1.00 0.00 H new ATOM 0 HG2 PRO A 435 36.854 7.421 -6.585 1.00 0.00 H new ATOM 0 HG3 PRO A 435 35.624 6.173 -6.592 1.00 0.00 H new ATOM 0 HD2 PRO A 435 37.717 6.184 -8.361 1.00 0.00 H new ATOM 0 HD3 PRO A 435 36.166 5.467 -8.749 1.00 0.00 H new ATOM 314 N CYS A 436 35.804 10.965 -9.022 1.00 0.00 N ATOM 315 CA CYS A 436 36.396 12.274 -8.770 1.00 0.00 C ATOM 316 C CYS A 436 36.458 12.526 -7.271 1.00 0.00 C ATOM 317 O CYS A 436 35.555 12.131 -6.539 1.00 0.00 O ATOM 318 CB CYS A 436 35.551 13.365 -9.468 1.00 0.00 C ATOM 319 SG CYS A 436 35.922 15.094 -8.982 1.00 0.00 S ATOM 0 H CYS A 436 34.907 11.002 -9.506 1.00 0.00 H new ATOM 0 HA CYS A 436 37.409 12.303 -9.171 1.00 0.00 H new ATOM 0 HB2 CYS A 436 35.690 13.272 -10.545 1.00 0.00 H new ATOM 0 HB3 CYS A 436 34.498 13.168 -9.265 1.00 0.00 H new ATOM 0 HG CYS A 436 34.902 15.851 -9.259 1.00 0.00 H new ATOM 324 N PRO A 437 37.513 13.181 -6.789 1.00 0.00 N ATOM 325 CA PRO A 437 37.660 13.489 -5.363 1.00 0.00 C ATOM 326 C PRO A 437 36.528 14.389 -4.842 1.00 0.00 C ATOM 327 O PRO A 437 36.321 14.512 -3.631 1.00 0.00 O ATOM 328 CB PRO A 437 39.008 14.219 -5.287 1.00 0.00 C ATOM 329 CG PRO A 437 39.288 14.674 -6.681 1.00 0.00 C ATOM 330 CD PRO A 437 38.653 13.661 -7.582 1.00 0.00 C ATOM 0 HA PRO A 437 37.616 12.591 -4.747 1.00 0.00 H new ATOM 0 HB2 PRO A 437 38.960 15.064 -4.600 1.00 0.00 H new ATOM 0 HB3 PRO A 437 39.794 13.557 -4.924 1.00 0.00 H new ATOM 0 HG2 PRO A 437 38.874 15.667 -6.858 1.00 0.00 H new ATOM 0 HG3 PRO A 437 40.361 14.739 -6.862 1.00 0.00 H new ATOM 0 HD2 PRO A 437 38.331 14.105 -8.524 1.00 0.00 H new ATOM 0 HD3 PRO A 437 39.341 12.853 -7.829 1.00 0.00 H new ATOM 338 N LYS A 438 35.796 15.005 -5.757 1.00 0.00 N ATOM 339 CA LYS A 438 34.692 15.886 -5.390 1.00 0.00 C ATOM 340 C LYS A 438 33.361 15.301 -5.832 1.00 0.00 C ATOM 341 O LYS A 438 32.484 15.007 -5.009 1.00 0.00 O ATOM 342 CB LYS A 438 34.860 17.276 -6.020 1.00 0.00 C ATOM 343 CG LYS A 438 35.898 18.172 -5.346 1.00 0.00 C ATOM 344 CD LYS A 438 37.323 17.773 -5.684 1.00 0.00 C ATOM 345 CE LYS A 438 38.330 18.644 -4.945 1.00 0.00 C ATOM 346 NZ LYS A 438 38.124 20.090 -5.221 1.00 0.00 N ATOM 0 H LYS A 438 35.945 14.913 -6.762 1.00 0.00 H new ATOM 0 HA LYS A 438 34.703 15.981 -4.304 1.00 0.00 H new ATOM 0 HB2 LYS A 438 35.135 17.152 -7.067 1.00 0.00 H new ATOM 0 HB3 LYS A 438 33.896 17.785 -6.001 1.00 0.00 H new ATOM 0 HG2 LYS A 438 35.732 19.206 -5.650 1.00 0.00 H new ATOM 0 HG3 LYS A 438 35.760 18.132 -4.265 1.00 0.00 H new ATOM 0 HD2 LYS A 438 37.482 16.727 -5.422 1.00 0.00 H new ATOM 0 HD3 LYS A 438 37.483 17.860 -6.759 1.00 0.00 H new ATOM 0 HE2 LYS A 438 38.247 18.464 -3.873 1.00 0.00 H new ATOM 0 HE3 LYS A 438 39.340 18.359 -5.239 1.00 0.00 H new ATOM 0 HZ1 LYS A 438 38.941 20.630 -4.871 1.00 0.00 H new ATOM 0 HZ2 LYS A 438 38.026 20.237 -6.246 1.00 0.00 H new ATOM 0 HZ3 LYS A 438 37.261 20.416 -4.740 1.00 0.00 H new ATOM 360 N CYS A 439 33.223 15.124 -7.130 1.00 0.00 N ATOM 361 CA CYS A 439 31.990 14.643 -7.721 1.00 0.00 C ATOM 362 C CYS A 439 31.820 13.151 -7.522 1.00 0.00 C ATOM 363 O CYS A 439 30.695 12.657 -7.420 1.00 0.00 O ATOM 364 CB CYS A 439 31.998 14.945 -9.212 1.00 0.00 C ATOM 365 SG CYS A 439 32.654 16.585 -9.629 1.00 0.00 S ATOM 0 H CYS A 439 33.964 15.310 -7.806 1.00 0.00 H new ATOM 0 HA CYS A 439 31.160 15.150 -7.229 1.00 0.00 H new ATOM 0 HB2 CYS A 439 32.592 14.187 -9.723 1.00 0.00 H new ATOM 0 HB3 CYS A 439 30.980 14.864 -9.594 1.00 0.00 H new ATOM 0 HG CYS A 439 32.230 17.455 -8.761 1.00 0.00 H new ATOM 370 N ARG A 440 32.940 12.443 -7.467 1.00 0.00 N ATOM 371 CA ARG A 440 32.942 10.980 -7.395 1.00 0.00 C ATOM 372 C ARG A 440 32.246 10.396 -8.611 1.00 0.00 C ATOM 373 O ARG A 440 31.704 9.290 -8.576 1.00 0.00 O ATOM 374 CB ARG A 440 32.323 10.474 -6.099 1.00 0.00 C ATOM 375 CG ARG A 440 33.218 10.689 -4.898 1.00 0.00 C ATOM 376 CD ARG A 440 32.683 9.988 -3.676 1.00 0.00 C ATOM 377 NE ARG A 440 31.415 10.551 -3.226 1.00 0.00 N ATOM 378 CZ ARG A 440 30.635 9.998 -2.295 1.00 0.00 C ATOM 379 NH1 ARG A 440 30.962 8.830 -1.750 1.00 0.00 N ATOM 380 NH2 ARG A 440 29.521 10.605 -1.922 1.00 0.00 N ATOM 0 H ARG A 440 33.871 12.860 -7.471 1.00 0.00 H new ATOM 0 HA ARG A 440 33.979 10.643 -7.396 1.00 0.00 H new ATOM 0 HB2 ARG A 440 31.373 10.981 -5.933 1.00 0.00 H new ATOM 0 HB3 ARG A 440 32.104 9.411 -6.197 1.00 0.00 H new ATOM 0 HG2 ARG A 440 34.220 10.322 -5.120 1.00 0.00 H new ATOM 0 HG3 ARG A 440 33.307 11.756 -4.696 1.00 0.00 H new ATOM 0 HD2 ARG A 440 32.550 8.929 -3.896 1.00 0.00 H new ATOM 0 HD3 ARG A 440 33.415 10.057 -2.871 1.00 0.00 H new ATOM 0 HE ARG A 440 31.104 11.425 -3.651 1.00 0.00 H new ATOM 0 HH11 ARG A 440 31.814 8.351 -2.043 1.00 0.00 H new ATOM 0 HH12 ARG A 440 30.361 8.413 -1.039 1.00 0.00 H new ATOM 0 HH21 ARG A 440 29.259 11.495 -2.346 1.00 0.00 H new ATOM 0 HH22 ARG A 440 28.924 10.183 -1.211 1.00 0.00 H new ATOM 394 N THR A 441 32.294 11.156 -9.691 1.00 0.00 N ATOM 395 CA THR A 441 31.704 10.782 -10.946 1.00 0.00 C ATOM 396 C THR A 441 32.514 9.688 -11.620 1.00 0.00 C ATOM 397 O THR A 441 33.699 9.504 -11.316 1.00 0.00 O ATOM 398 CB THR A 441 31.640 12.007 -11.870 1.00 0.00 C ATOM 399 OG1 THR A 441 32.774 12.852 -11.608 1.00 0.00 O ATOM 400 CG2 THR A 441 30.359 12.790 -11.644 1.00 0.00 C ATOM 0 H THR A 441 32.755 12.066 -9.711 1.00 0.00 H new ATOM 0 HA THR A 441 30.699 10.406 -10.755 1.00 0.00 H new ATOM 0 HB THR A 441 31.655 11.668 -12.906 1.00 0.00 H new ATOM 0 HG1 THR A 441 32.972 13.390 -12.403 1.00 0.00 H new ATOM 0 HG21 THR A 441 30.337 13.653 -12.310 1.00 0.00 H new ATOM 0 HG22 THR A 441 29.501 12.151 -11.850 1.00 0.00 H new ATOM 0 HG23 THR A 441 30.318 13.130 -10.609 1.00 0.00 H new ATOM 408 N PRO A 442 31.892 8.938 -12.532 1.00 0.00 N ATOM 409 CA PRO A 442 32.570 7.880 -13.265 1.00 0.00 C ATOM 410 C PRO A 442 33.558 8.443 -14.296 1.00 0.00 C ATOM 411 O PRO A 442 33.220 8.616 -15.473 1.00 0.00 O ATOM 412 CB PRO A 442 31.423 7.137 -13.960 1.00 0.00 C ATOM 413 CG PRO A 442 30.349 8.159 -14.106 1.00 0.00 C ATOM 414 CD PRO A 442 30.467 9.055 -12.909 1.00 0.00 C ATOM 0 HA PRO A 442 33.168 7.242 -12.614 1.00 0.00 H new ATOM 0 HB2 PRO A 442 31.733 6.746 -14.929 1.00 0.00 H new ATOM 0 HB3 PRO A 442 31.084 6.287 -13.367 1.00 0.00 H new ATOM 0 HG2 PRO A 442 30.471 8.724 -15.030 1.00 0.00 H new ATOM 0 HG3 PRO A 442 29.366 7.689 -14.147 1.00 0.00 H new ATOM 0 HD2 PRO A 442 30.198 10.084 -13.149 1.00 0.00 H new ATOM 0 HD3 PRO A 442 29.810 8.734 -12.101 1.00 0.00 H new ATOM 422 N THR A 443 34.760 8.754 -13.845 1.00 0.00 N ATOM 423 CA THR A 443 35.785 9.280 -14.720 1.00 0.00 C ATOM 424 C THR A 443 36.497 8.150 -15.454 1.00 0.00 C ATOM 425 O THR A 443 37.097 7.264 -14.827 1.00 0.00 O ATOM 426 CB THR A 443 36.816 10.117 -13.935 1.00 0.00 C ATOM 427 OG1 THR A 443 36.143 11.159 -13.216 1.00 0.00 O ATOM 428 CG2 THR A 443 37.846 10.731 -14.877 1.00 0.00 C ATOM 0 H THR A 443 35.048 8.650 -12.872 1.00 0.00 H new ATOM 0 HA THR A 443 35.294 9.927 -15.447 1.00 0.00 H new ATOM 0 HB THR A 443 37.333 9.460 -13.235 1.00 0.00 H new ATOM 0 HG1 THR A 443 36.799 11.688 -12.717 1.00 0.00 H new ATOM 0 HG21 THR A 443 38.562 11.317 -14.301 1.00 0.00 H new ATOM 0 HG22 THR A 443 38.371 9.938 -15.410 1.00 0.00 H new ATOM 0 HG23 THR A 443 37.342 11.378 -15.595 1.00 0.00 H new ATOM 436 N GLU A 444 36.404 8.172 -16.775 1.00 0.00 N ATOM 437 CA GLU A 444 37.045 7.173 -17.613 1.00 0.00 C ATOM 438 C GLU A 444 38.552 7.201 -17.450 1.00 0.00 C ATOM 439 O GLU A 444 39.176 8.260 -17.500 1.00 0.00 O ATOM 440 CB GLU A 444 36.671 7.389 -19.078 1.00 0.00 C ATOM 441 CG GLU A 444 35.500 6.545 -19.538 1.00 0.00 C ATOM 442 CD GLU A 444 35.880 5.090 -19.704 1.00 0.00 C ATOM 443 OE1 GLU A 444 36.102 4.402 -18.686 1.00 0.00 O ATOM 444 OE2 GLU A 444 35.965 4.624 -20.859 1.00 0.00 O ATOM 0 H GLU A 444 35.884 8.880 -17.293 1.00 0.00 H new ATOM 0 HA GLU A 444 36.689 6.193 -17.295 1.00 0.00 H new ATOM 0 HB2 GLU A 444 36.432 8.441 -19.231 1.00 0.00 H new ATOM 0 HB3 GLU A 444 37.536 7.165 -19.702 1.00 0.00 H new ATOM 0 HG2 GLU A 444 34.688 6.627 -18.816 1.00 0.00 H new ATOM 0 HG3 GLU A 444 35.124 6.932 -20.485 1.00 0.00 H new ATOM 451 N ARG A 445 39.128 6.037 -17.247 1.00 0.00 N ATOM 452 CA ARG A 445 40.558 5.927 -17.104 1.00 0.00 C ATOM 453 C ARG A 445 41.183 5.382 -18.371 1.00 0.00 C ATOM 454 O ARG A 445 41.351 4.180 -18.534 1.00 0.00 O ATOM 455 CB ARG A 445 40.937 5.080 -15.866 1.00 0.00 C ATOM 456 CG ARG A 445 39.881 4.068 -15.382 1.00 0.00 C ATOM 457 CD ARG A 445 39.796 2.824 -16.262 1.00 0.00 C ATOM 458 NE ARG A 445 38.810 2.957 -17.342 1.00 0.00 N ATOM 459 CZ ARG A 445 38.912 2.381 -18.547 1.00 0.00 C ATOM 460 NH1 ARG A 445 39.973 1.633 -18.847 1.00 0.00 N ATOM 461 NH2 ARG A 445 37.953 2.555 -19.443 1.00 0.00 N ATOM 0 H ARG A 445 38.624 5.153 -17.177 1.00 0.00 H new ATOM 0 HA ARG A 445 40.960 6.927 -16.941 1.00 0.00 H new ATOM 0 HB2 ARG A 445 41.854 4.536 -16.092 1.00 0.00 H new ATOM 0 HB3 ARG A 445 41.163 5.759 -15.043 1.00 0.00 H new ATOM 0 HG2 ARG A 445 40.115 3.768 -14.361 1.00 0.00 H new ATOM 0 HG3 ARG A 445 38.906 4.554 -15.355 1.00 0.00 H new ATOM 0 HD2 ARG A 445 40.776 2.623 -16.694 1.00 0.00 H new ATOM 0 HD3 ARG A 445 39.537 1.964 -15.644 1.00 0.00 H new ATOM 0 HE ARG A 445 37.986 3.531 -17.161 1.00 0.00 H new ATOM 0 HH11 ARG A 445 40.712 1.497 -18.158 1.00 0.00 H new ATOM 0 HH12 ARG A 445 40.046 1.197 -19.766 1.00 0.00 H new ATOM 0 HH21 ARG A 445 37.139 3.126 -19.215 1.00 0.00 H new ATOM 0 HH22 ARG A 445 38.028 2.118 -20.361 1.00 0.00 H new ATOM 475 N ASP A 446 41.548 6.279 -19.254 1.00 0.00 N ATOM 476 CA ASP A 446 42.085 5.897 -20.540 1.00 0.00 C ATOM 477 C ASP A 446 43.195 6.849 -20.943 1.00 0.00 C ATOM 478 O ASP A 446 43.176 8.026 -20.571 1.00 0.00 O ATOM 479 CB ASP A 446 40.959 5.903 -21.583 1.00 0.00 C ATOM 480 CG ASP A 446 41.369 5.313 -22.913 1.00 0.00 C ATOM 481 OD1 ASP A 446 41.520 4.072 -22.998 1.00 0.00 O ATOM 482 OD2 ASP A 446 41.506 6.074 -23.888 1.00 0.00 O ATOM 0 H ASP A 446 41.483 7.286 -19.105 1.00 0.00 H new ATOM 0 HA ASP A 446 42.504 4.893 -20.478 1.00 0.00 H new ATOM 0 HB2 ASP A 446 40.109 5.343 -21.192 1.00 0.00 H new ATOM 0 HB3 ASP A 446 40.622 6.928 -21.737 1.00 0.00 H new ATOM 487 N GLY A 447 44.162 6.342 -21.673 1.00 0.00 N ATOM 488 CA GLY A 447 45.271 7.158 -22.101 1.00 0.00 C ATOM 489 C GLY A 447 46.592 6.613 -21.609 1.00 0.00 C ATOM 490 O GLY A 447 46.633 5.835 -20.653 1.00 0.00 O ATOM 0 H GLY A 447 44.202 5.371 -21.981 1.00 0.00 H new ATOM 0 HA2 GLY A 447 45.283 7.213 -23.190 1.00 0.00 H new ATOM 0 HA3 GLY A 447 45.137 8.175 -21.732 1.00 0.00 H new ATOM 494 N GLY A 448 47.669 7.012 -22.257 1.00 0.00 N ATOM 495 CA GLY A 448 48.981 6.543 -21.870 1.00 0.00 C ATOM 496 C GLY A 448 49.591 7.385 -20.771 1.00 0.00 C ATOM 497 O GLY A 448 50.505 6.941 -20.070 1.00 0.00 O ATOM 0 H GLY A 448 47.660 7.655 -23.048 1.00 0.00 H new ATOM 0 HA2 GLY A 448 48.910 5.508 -21.535 1.00 0.00 H new ATOM 0 HA3 GLY A 448 49.639 6.552 -22.739 1.00 0.00 H new ATOM 501 N CYS A 449 49.091 8.595 -20.612 1.00 0.00 N ATOM 502 CA CYS A 449 49.594 9.496 -19.594 1.00 0.00 C ATOM 503 C CYS A 449 48.961 9.187 -18.239 1.00 0.00 C ATOM 504 O CYS A 449 47.973 8.459 -18.154 1.00 0.00 O ATOM 505 CB CYS A 449 49.329 10.947 -19.987 1.00 0.00 C ATOM 506 SG CYS A 449 50.011 11.399 -21.596 1.00 0.00 S ATOM 0 H CYS A 449 48.333 8.978 -21.178 1.00 0.00 H new ATOM 0 HA CYS A 449 50.671 9.350 -19.511 1.00 0.00 H new ATOM 0 HB2 CYS A 449 48.253 11.121 -19.997 1.00 0.00 H new ATOM 0 HB3 CYS A 449 49.751 11.603 -19.226 1.00 0.00 H new ATOM 0 HG CYS A 449 49.737 12.644 -21.849 1.00 0.00 H new ATOM 512 N MET A 450 49.524 9.752 -17.190 1.00 0.00 N ATOM 513 CA MET A 450 49.039 9.513 -15.848 1.00 0.00 C ATOM 514 C MET A 450 48.466 10.803 -15.252 1.00 0.00 C ATOM 515 O MET A 450 48.585 11.075 -14.054 1.00 0.00 O ATOM 516 CB MET A 450 50.160 8.929 -14.971 1.00 0.00 C ATOM 517 CG MET A 450 49.664 8.384 -13.642 1.00 0.00 C ATOM 518 SD MET A 450 50.747 7.137 -12.928 1.00 0.00 S ATOM 519 CE MET A 450 52.124 8.132 -12.398 1.00 0.00 C ATOM 0 H MET A 450 50.323 10.384 -17.243 1.00 0.00 H new ATOM 0 HA MET A 450 48.233 8.780 -15.885 1.00 0.00 H new ATOM 0 HB2 MET A 450 50.661 8.131 -15.518 1.00 0.00 H new ATOM 0 HB3 MET A 450 50.905 9.703 -14.783 1.00 0.00 H new ATOM 0 HG2 MET A 450 49.558 9.209 -12.937 1.00 0.00 H new ATOM 0 HG3 MET A 450 48.672 7.955 -13.782 1.00 0.00 H new ATOM 0 HE1 MET A 450 52.948 7.484 -12.099 1.00 0.00 H new ATOM 0 HE2 MET A 450 52.446 8.774 -13.218 1.00 0.00 H new ATOM 0 HE3 MET A 450 51.823 8.749 -11.551 1.00 0.00 H new ATOM 529 N HIS A 451 47.852 11.590 -16.110 1.00 0.00 N ATOM 530 CA HIS A 451 47.179 12.807 -15.704 1.00 0.00 C ATOM 531 C HIS A 451 45.687 12.596 -15.887 1.00 0.00 C ATOM 532 O HIS A 451 45.231 12.291 -16.990 1.00 0.00 O ATOM 533 CB HIS A 451 47.662 13.993 -16.548 1.00 0.00 C ATOM 534 CG HIS A 451 47.233 15.334 -16.022 1.00 0.00 C ATOM 535 ND1 HIS A 451 48.122 16.171 -15.404 1.00 0.00 N ATOM 536 CD2 HIS A 451 46.018 15.927 -16.059 1.00 0.00 C ATOM 537 CE1 HIS A 451 47.436 17.254 -15.082 1.00 0.00 C ATOM 538 NE2 HIS A 451 46.157 17.153 -15.458 1.00 0.00 N ATOM 0 H HIS A 451 47.805 11.404 -17.112 1.00 0.00 H new ATOM 0 HA HIS A 451 47.402 13.033 -14.661 1.00 0.00 H new ATOM 0 HB2 HIS A 451 48.750 13.967 -16.603 1.00 0.00 H new ATOM 0 HB3 HIS A 451 47.289 13.877 -17.566 1.00 0.00 H new ATOM 0 HD2 HIS A 451 45.113 15.515 -16.480 1.00 0.00 H new ATOM 0 HE1 HIS A 451 47.856 18.112 -14.579 1.00 0.00 H new ATOM 0 HE2 HIS A 451 45.426 17.852 -15.324 1.00 0.00 H new ATOM 546 N MET A 452 44.930 12.735 -14.820 1.00 0.00 N ATOM 547 CA MET A 452 43.512 12.465 -14.887 1.00 0.00 C ATOM 548 C MET A 452 42.690 13.729 -14.776 1.00 0.00 C ATOM 549 O MET A 452 43.064 14.672 -14.075 1.00 0.00 O ATOM 550 CB MET A 452 43.106 11.468 -13.817 1.00 0.00 C ATOM 551 CG MET A 452 42.393 10.275 -14.373 1.00 0.00 C ATOM 552 SD MET A 452 41.882 9.135 -13.107 1.00 0.00 S ATOM 553 CE MET A 452 41.158 7.919 -14.148 1.00 0.00 C ATOM 0 H MET A 452 45.269 13.031 -13.905 1.00 0.00 H new ATOM 0 HA MET A 452 43.310 12.030 -15.866 1.00 0.00 H new ATOM 0 HB2 MET A 452 43.995 11.136 -13.281 1.00 0.00 H new ATOM 0 HB3 MET A 452 42.462 11.964 -13.091 1.00 0.00 H new ATOM 0 HG2 MET A 452 41.519 10.607 -14.933 1.00 0.00 H new ATOM 0 HG3 MET A 452 43.047 9.761 -15.078 1.00 0.00 H new ATOM 0 HE1 MET A 452 40.072 7.997 -14.098 1.00 0.00 H new ATOM 0 HE2 MET A 452 41.487 8.077 -15.175 1.00 0.00 H new ATOM 0 HE3 MET A 452 41.466 6.927 -13.817 1.00 0.00 H new ATOM 563 N VAL A 453 41.567 13.744 -15.477 1.00 0.00 N ATOM 564 CA VAL A 453 40.684 14.894 -15.505 1.00 0.00 C ATOM 565 C VAL A 453 39.250 14.460 -15.298 1.00 0.00 C ATOM 566 O VAL A 453 38.777 13.545 -15.975 1.00 0.00 O ATOM 567 CB VAL A 453 40.752 15.616 -16.872 1.00 0.00 C ATOM 568 CG1 VAL A 453 39.919 16.891 -16.859 1.00 0.00 C ATOM 569 CG2 VAL A 453 42.187 15.901 -17.270 1.00 0.00 C ATOM 0 H VAL A 453 41.244 12.958 -16.042 1.00 0.00 H new ATOM 0 HA VAL A 453 41.007 15.565 -14.709 1.00 0.00 H new ATOM 0 HB VAL A 453 40.328 14.950 -17.623 1.00 0.00 H new ATOM 0 HG11 VAL A 453 39.985 17.378 -17.832 1.00 0.00 H new ATOM 0 HG12 VAL A 453 38.879 16.644 -16.646 1.00 0.00 H new ATOM 0 HG13 VAL A 453 40.297 17.564 -16.090 1.00 0.00 H new ATOM 0 HG21 VAL A 453 42.203 16.409 -18.234 1.00 0.00 H new ATOM 0 HG22 VAL A 453 42.654 16.537 -16.518 1.00 0.00 H new ATOM 0 HG23 VAL A 453 42.737 14.963 -17.345 1.00 0.00 H new ATOM 579 N CYS A 454 38.559 15.098 -14.366 1.00 0.00 N ATOM 580 CA CYS A 454 37.152 14.834 -14.181 1.00 0.00 C ATOM 581 C CYS A 454 36.409 15.448 -15.344 1.00 0.00 C ATOM 582 O CYS A 454 36.208 16.663 -15.401 1.00 0.00 O ATOM 583 CB CYS A 454 36.646 15.411 -12.862 1.00 0.00 C ATOM 584 SG CYS A 454 34.888 15.037 -12.504 1.00 0.00 S ATOM 0 H CYS A 454 38.951 15.796 -13.734 1.00 0.00 H new ATOM 0 HA CYS A 454 36.984 13.758 -14.143 1.00 0.00 H new ATOM 0 HB2 CYS A 454 37.261 15.024 -12.049 1.00 0.00 H new ATOM 0 HB3 CYS A 454 36.780 16.493 -12.876 1.00 0.00 H new ATOM 0 HG CYS A 454 34.331 16.068 -11.942 1.00 0.00 H new ATOM 589 N THR A 455 36.024 14.615 -16.273 1.00 0.00 N ATOM 590 CA THR A 455 35.384 15.060 -17.488 1.00 0.00 C ATOM 591 C THR A 455 33.897 15.419 -17.265 1.00 0.00 C ATOM 592 O THR A 455 33.112 15.525 -18.214 1.00 0.00 O ATOM 593 CB THR A 455 35.568 14.001 -18.610 1.00 0.00 C ATOM 594 OG1 THR A 455 34.885 14.378 -19.816 1.00 0.00 O ATOM 595 CG2 THR A 455 35.106 12.643 -18.142 1.00 0.00 C ATOM 0 H THR A 455 36.145 13.604 -16.211 1.00 0.00 H new ATOM 0 HA THR A 455 35.871 15.981 -17.809 1.00 0.00 H new ATOM 0 HB THR A 455 36.633 13.949 -18.838 1.00 0.00 H new ATOM 0 HG1 THR A 455 34.111 14.936 -19.593 1.00 0.00 H new ATOM 0 HG21 THR A 455 35.243 11.916 -18.943 1.00 0.00 H new ATOM 0 HG22 THR A 455 35.689 12.340 -17.273 1.00 0.00 H new ATOM 0 HG23 THR A 455 34.051 12.691 -17.872 1.00 0.00 H new ATOM 603 N ARG A 456 33.522 15.629 -16.008 1.00 0.00 N ATOM 604 CA ARG A 456 32.182 16.075 -15.687 1.00 0.00 C ATOM 605 C ARG A 456 31.987 17.493 -16.211 1.00 0.00 C ATOM 606 O ARG A 456 32.821 18.366 -15.963 1.00 0.00 O ATOM 607 CB ARG A 456 31.950 16.057 -14.173 1.00 0.00 C ATOM 608 CG ARG A 456 30.719 16.843 -13.745 1.00 0.00 C ATOM 609 CD ARG A 456 30.688 17.070 -12.251 1.00 0.00 C ATOM 610 NE ARG A 456 29.813 18.192 -11.897 1.00 0.00 N ATOM 611 CZ ARG A 456 30.144 19.183 -11.053 1.00 0.00 C ATOM 612 NH1 ARG A 456 31.311 19.169 -10.417 1.00 0.00 N ATOM 613 NH2 ARG A 456 29.299 20.175 -10.840 1.00 0.00 N ATOM 0 H ARG A 456 34.130 15.496 -15.200 1.00 0.00 H new ATOM 0 HA ARG A 456 31.467 15.399 -16.155 1.00 0.00 H new ATOM 0 HB2 ARG A 456 31.847 15.024 -13.840 1.00 0.00 H new ATOM 0 HB3 ARG A 456 32.827 16.467 -13.673 1.00 0.00 H new ATOM 0 HG2 ARG A 456 30.705 17.804 -14.259 1.00 0.00 H new ATOM 0 HG3 ARG A 456 29.821 16.306 -14.050 1.00 0.00 H new ATOM 0 HD2 ARG A 456 30.342 16.165 -11.751 1.00 0.00 H new ATOM 0 HD3 ARG A 456 31.698 17.267 -11.891 1.00 0.00 H new ATOM 0 HE ARG A 456 28.886 18.222 -12.322 1.00 0.00 H new ATOM 0 HH11 ARG A 456 31.965 18.401 -10.568 1.00 0.00 H new ATOM 0 HH12 ARG A 456 31.553 19.926 -9.778 1.00 0.00 H new ATOM 0 HH21 ARG A 456 28.397 20.188 -11.316 1.00 0.00 H new ATOM 0 HH22 ARG A 456 29.548 20.929 -10.199 1.00 0.00 H new ATOM 627 N ALA A 457 30.910 17.715 -16.941 1.00 0.00 N ATOM 628 CA ALA A 457 30.612 19.031 -17.470 1.00 0.00 C ATOM 629 C ALA A 457 30.310 19.992 -16.334 1.00 0.00 C ATOM 630 O ALA A 457 29.226 19.960 -15.748 1.00 0.00 O ATOM 631 CB ALA A 457 29.451 18.966 -18.446 1.00 0.00 C ATOM 0 H ALA A 457 30.226 16.998 -17.181 1.00 0.00 H new ATOM 0 HA ALA A 457 31.484 19.397 -18.011 1.00 0.00 H new ATOM 0 HB1 ALA A 457 29.243 19.964 -18.831 1.00 0.00 H new ATOM 0 HB2 ALA A 457 29.707 18.304 -19.273 1.00 0.00 H new ATOM 0 HB3 ALA A 457 28.567 18.583 -17.935 1.00 0.00 H new ATOM 637 N GLY A 458 31.277 20.824 -16.015 1.00 0.00 N ATOM 638 CA GLY A 458 31.135 21.754 -14.923 1.00 0.00 C ATOM 639 C GLY A 458 32.236 21.582 -13.904 1.00 0.00 C ATOM 640 O GLY A 458 32.391 22.401 -12.996 1.00 0.00 O ATOM 0 H GLY A 458 32.173 20.873 -16.500 1.00 0.00 H new ATOM 0 HA2 GLY A 458 31.150 22.774 -15.308 1.00 0.00 H new ATOM 0 HA3 GLY A 458 30.167 21.608 -14.443 1.00 0.00 H new ATOM 644 N CYS A 459 33.005 20.508 -14.047 1.00 0.00 N ATOM 645 CA CYS A 459 34.106 20.238 -13.144 1.00 0.00 C ATOM 646 C CYS A 459 35.429 20.531 -13.829 1.00 0.00 C ATOM 647 O CYS A 459 35.991 21.618 -13.669 1.00 0.00 O ATOM 648 CB CYS A 459 34.063 18.784 -12.646 1.00 0.00 C ATOM 649 SG CYS A 459 35.227 18.410 -11.291 1.00 0.00 S ATOM 0 H CYS A 459 32.882 19.812 -14.783 1.00 0.00 H new ATOM 0 HA CYS A 459 34.009 20.892 -12.277 1.00 0.00 H new ATOM 0 HB2 CYS A 459 33.051 18.559 -12.310 1.00 0.00 H new ATOM 0 HB3 CYS A 459 34.276 18.120 -13.484 1.00 0.00 H new ATOM 0 HG CYS A 459 34.632 17.675 -10.398 1.00 0.00 H new ATOM 654 N GLY A 460 35.915 19.573 -14.606 1.00 0.00 N ATOM 655 CA GLY A 460 37.180 19.743 -15.287 1.00 0.00 C ATOM 656 C GLY A 460 38.340 19.743 -14.317 1.00 0.00 C ATOM 657 O GLY A 460 39.420 20.261 -14.621 1.00 0.00 O ATOM 0 H GLY A 460 35.454 18.679 -14.776 1.00 0.00 H new ATOM 0 HA2 GLY A 460 37.313 18.942 -16.014 1.00 0.00 H new ATOM 0 HA3 GLY A 460 37.171 20.680 -15.844 1.00 0.00 H new ATOM 661 N PHE A 461 38.117 19.166 -13.146 1.00 0.00 N ATOM 662 CA PHE A 461 39.135 19.112 -12.121 1.00 0.00 C ATOM 663 C PHE A 461 40.202 18.101 -12.489 1.00 0.00 C ATOM 664 O PHE A 461 39.900 16.996 -12.929 1.00 0.00 O ATOM 665 CB PHE A 461 38.518 18.770 -10.765 1.00 0.00 C ATOM 666 CG PHE A 461 39.483 18.873 -9.627 1.00 0.00 C ATOM 667 CD1 PHE A 461 39.901 20.112 -9.176 1.00 0.00 C ATOM 668 CD2 PHE A 461 39.977 17.737 -9.009 1.00 0.00 C ATOM 669 CE1 PHE A 461 40.793 20.218 -8.134 1.00 0.00 C ATOM 670 CE2 PHE A 461 40.870 17.840 -7.963 1.00 0.00 C ATOM 671 CZ PHE A 461 41.277 19.083 -7.527 1.00 0.00 C ATOM 0 H PHE A 461 37.233 18.728 -12.886 1.00 0.00 H new ATOM 0 HA PHE A 461 39.600 20.095 -12.046 1.00 0.00 H new ATOM 0 HB2 PHE A 461 37.677 19.437 -10.579 1.00 0.00 H new ATOM 0 HB3 PHE A 461 38.119 17.756 -10.802 1.00 0.00 H new ATOM 0 HD1 PHE A 461 39.523 21.007 -9.648 1.00 0.00 H new ATOM 0 HD2 PHE A 461 39.660 16.762 -9.349 1.00 0.00 H new ATOM 0 HE1 PHE A 461 41.113 21.192 -7.793 1.00 0.00 H new ATOM 0 HE2 PHE A 461 41.250 16.948 -7.486 1.00 0.00 H new ATOM 0 HZ PHE A 461 41.976 19.165 -6.708 1.00 0.00 H new ATOM 681 N GLU A 462 41.443 18.483 -12.313 1.00 0.00 N ATOM 682 CA GLU A 462 42.552 17.627 -12.650 1.00 0.00 C ATOM 683 C GLU A 462 43.168 17.033 -11.400 1.00 0.00 C ATOM 684 O GLU A 462 43.295 17.706 -10.378 1.00 0.00 O ATOM 685 CB GLU A 462 43.592 18.413 -13.432 1.00 0.00 C ATOM 686 CG GLU A 462 43.054 18.997 -14.723 1.00 0.00 C ATOM 687 CD GLU A 462 44.004 19.977 -15.353 1.00 0.00 C ATOM 688 OE1 GLU A 462 44.910 19.539 -16.084 1.00 0.00 O ATOM 689 OE2 GLU A 462 43.848 21.193 -15.116 1.00 0.00 O ATOM 0 H GLU A 462 41.711 19.391 -11.934 1.00 0.00 H new ATOM 0 HA GLU A 462 42.186 16.808 -13.270 1.00 0.00 H new ATOM 0 HB2 GLU A 462 43.973 19.220 -12.807 1.00 0.00 H new ATOM 0 HB3 GLU A 462 44.435 17.761 -13.660 1.00 0.00 H new ATOM 0 HG2 GLU A 462 42.851 18.189 -15.426 1.00 0.00 H new ATOM 0 HG3 GLU A 462 42.104 19.493 -14.525 1.00 0.00 H new ATOM 696 N TRP A 463 43.529 15.777 -11.485 1.00 0.00 N ATOM 697 CA TRP A 463 44.141 15.078 -10.379 1.00 0.00 C ATOM 698 C TRP A 463 45.183 14.095 -10.879 1.00 0.00 C ATOM 699 O TRP A 463 45.129 13.643 -12.034 1.00 0.00 O ATOM 700 CB TRP A 463 43.091 14.401 -9.478 1.00 0.00 C ATOM 701 CG TRP A 463 41.951 13.701 -10.179 1.00 0.00 C ATOM 702 CD1 TRP A 463 41.039 14.255 -11.039 1.00 0.00 C ATOM 703 CD2 TRP A 463 41.570 12.332 -10.028 1.00 0.00 C ATOM 704 NE1 TRP A 463 40.135 13.308 -11.444 1.00 0.00 N ATOM 705 CE2 TRP A 463 40.435 12.119 -10.836 1.00 0.00 C ATOM 706 CE3 TRP A 463 42.083 11.259 -9.291 1.00 0.00 C ATOM 707 CZ2 TRP A 463 39.807 10.883 -10.925 1.00 0.00 C ATOM 708 CZ3 TRP A 463 41.456 10.034 -9.381 1.00 0.00 C ATOM 709 CH2 TRP A 463 40.329 9.856 -10.192 1.00 0.00 C ATOM 0 H TRP A 463 43.407 15.208 -12.323 1.00 0.00 H new ATOM 0 HA TRP A 463 44.651 15.814 -9.757 1.00 0.00 H new ATOM 0 HB2 TRP A 463 43.601 13.673 -8.847 1.00 0.00 H new ATOM 0 HB3 TRP A 463 42.671 15.158 -8.816 1.00 0.00 H new ATOM 0 HD1 TRP A 463 41.034 15.289 -11.352 1.00 0.00 H new ATOM 0 HE1 TRP A 463 39.364 13.464 -12.093 1.00 0.00 H new ATOM 0 HE3 TRP A 463 42.953 11.388 -8.664 1.00 0.00 H new ATOM 0 HZ2 TRP A 463 38.938 10.740 -11.551 1.00 0.00 H new ATOM 0 HZ3 TRP A 463 41.841 9.198 -8.816 1.00 0.00 H new ATOM 0 HH2 TRP A 463 39.861 8.884 -10.239 1.00 0.00 H new ATOM 720 N CYS A 464 46.140 13.766 -10.028 1.00 0.00 N ATOM 721 CA CYS A 464 47.239 12.924 -10.453 1.00 0.00 C ATOM 722 C CYS A 464 46.948 11.418 -10.320 1.00 0.00 C ATOM 723 O CYS A 464 47.392 10.780 -9.384 1.00 0.00 O ATOM 724 CB CYS A 464 48.554 13.334 -9.759 1.00 0.00 C ATOM 725 SG CYS A 464 48.513 13.377 -7.935 1.00 0.00 S ATOM 0 H CYS A 464 46.177 14.065 -9.053 1.00 0.00 H new ATOM 0 HA CYS A 464 47.362 13.093 -11.523 1.00 0.00 H new ATOM 0 HB2 CYS A 464 49.337 12.642 -10.069 1.00 0.00 H new ATOM 0 HB3 CYS A 464 48.840 14.322 -10.120 1.00 0.00 H new ATOM 0 HG CYS A 464 49.728 13.387 -7.474 1.00 0.00 H new ATOM 730 N TRP A 465 46.217 10.898 -11.323 1.00 0.00 N ATOM 731 CA TRP A 465 45.811 9.471 -11.498 1.00 0.00 C ATOM 732 C TRP A 465 45.870 8.599 -10.223 1.00 0.00 C ATOM 733 O TRP A 465 44.835 8.253 -9.657 1.00 0.00 O ATOM 734 CB TRP A 465 46.652 8.867 -12.621 1.00 0.00 C ATOM 735 CG TRP A 465 46.367 7.436 -12.973 1.00 0.00 C ATOM 736 CD1 TRP A 465 46.835 6.318 -12.346 1.00 0.00 C ATOM 737 CD2 TRP A 465 45.590 6.982 -14.080 1.00 0.00 C ATOM 738 NE1 TRP A 465 46.365 5.192 -12.978 1.00 0.00 N ATOM 739 CE2 TRP A 465 45.601 5.575 -14.050 1.00 0.00 C ATOM 740 CE3 TRP A 465 44.875 7.630 -15.087 1.00 0.00 C ATOM 741 CZ2 TRP A 465 44.927 4.808 -14.993 1.00 0.00 C ATOM 742 CZ3 TRP A 465 44.209 6.873 -16.023 1.00 0.00 C ATOM 743 CH2 TRP A 465 44.238 5.473 -15.971 1.00 0.00 C ATOM 0 H TRP A 465 45.869 11.486 -12.081 1.00 0.00 H new ATOM 0 HA TRP A 465 44.751 9.476 -11.753 1.00 0.00 H new ATOM 0 HB2 TRP A 465 46.513 9.473 -13.516 1.00 0.00 H new ATOM 0 HB3 TRP A 465 47.703 8.947 -12.342 1.00 0.00 H new ATOM 0 HD1 TRP A 465 47.480 6.318 -11.480 1.00 0.00 H new ATOM 0 HE1 TRP A 465 46.553 4.230 -12.696 1.00 0.00 H new ATOM 0 HE3 TRP A 465 44.845 8.709 -15.131 1.00 0.00 H new ATOM 0 HZ2 TRP A 465 44.946 3.729 -14.955 1.00 0.00 H new ATOM 0 HZ3 TRP A 465 43.656 7.365 -16.809 1.00 0.00 H new ATOM 0 HH2 TRP A 465 43.705 4.906 -16.720 1.00 0.00 H new ATOM 754 N VAL A 466 47.084 8.228 -9.814 1.00 0.00 N ATOM 755 CA VAL A 466 47.300 7.348 -8.651 1.00 0.00 C ATOM 756 C VAL A 466 46.657 7.930 -7.394 1.00 0.00 C ATOM 757 O VAL A 466 45.919 7.244 -6.678 1.00 0.00 O ATOM 758 CB VAL A 466 48.810 7.144 -8.357 1.00 0.00 C ATOM 759 CG1 VAL A 466 49.032 5.953 -7.445 1.00 0.00 C ATOM 760 CG2 VAL A 466 49.626 7.017 -9.638 1.00 0.00 C ATOM 0 H VAL A 466 47.945 8.524 -10.273 1.00 0.00 H new ATOM 0 HA VAL A 466 46.842 6.392 -8.904 1.00 0.00 H new ATOM 0 HB VAL A 466 49.162 8.036 -7.839 1.00 0.00 H new ATOM 0 HG11 VAL A 466 50.099 5.834 -7.256 1.00 0.00 H new ATOM 0 HG12 VAL A 466 48.512 6.116 -6.501 1.00 0.00 H new ATOM 0 HG13 VAL A 466 48.645 5.052 -7.922 1.00 0.00 H new ATOM 0 HG21 VAL A 466 50.677 6.876 -9.387 1.00 0.00 H new ATOM 0 HG22 VAL A 466 49.271 6.161 -10.212 1.00 0.00 H new ATOM 0 HG23 VAL A 466 49.514 7.924 -10.232 1.00 0.00 H new ATOM 770 N CYS A 467 46.929 9.194 -7.148 1.00 0.00 N ATOM 771 CA CYS A 467 46.437 9.875 -5.977 1.00 0.00 C ATOM 772 C CYS A 467 45.002 10.330 -6.192 1.00 0.00 C ATOM 773 O CYS A 467 44.748 11.267 -6.944 1.00 0.00 O ATOM 774 CB CYS A 467 47.325 11.081 -5.670 1.00 0.00 C ATOM 775 SG CYS A 467 49.094 10.673 -5.450 1.00 0.00 S ATOM 0 H CYS A 467 47.500 9.777 -7.759 1.00 0.00 H new ATOM 0 HA CYS A 467 46.461 9.185 -5.133 1.00 0.00 H new ATOM 0 HB2 CYS A 467 47.229 11.804 -6.480 1.00 0.00 H new ATOM 0 HB3 CYS A 467 46.960 11.566 -4.764 1.00 0.00 H new ATOM 0 HG CYS A 467 49.635 11.518 -4.624 1.00 0.00 H new ATOM 780 N GLN A 468 44.068 9.660 -5.542 1.00 0.00 N ATOM 781 CA GLN A 468 42.674 10.029 -5.667 1.00 0.00 C ATOM 782 C GLN A 468 42.377 11.203 -4.746 1.00 0.00 C ATOM 783 O GLN A 468 41.876 11.039 -3.628 1.00 0.00 O ATOM 784 CB GLN A 468 41.756 8.841 -5.369 1.00 0.00 C ATOM 785 CG GLN A 468 40.324 9.032 -5.848 1.00 0.00 C ATOM 786 CD GLN A 468 39.503 7.767 -5.726 1.00 0.00 C ATOM 787 OE1 GLN A 468 39.482 6.940 -6.636 1.00 0.00 O ATOM 788 NE2 GLN A 468 38.818 7.606 -4.610 1.00 0.00 N ATOM 0 H GLN A 468 44.249 8.865 -4.928 1.00 0.00 H new ATOM 0 HA GLN A 468 42.479 10.330 -6.696 1.00 0.00 H new ATOM 0 HB2 GLN A 468 42.170 7.948 -5.838 1.00 0.00 H new ATOM 0 HB3 GLN A 468 41.748 8.661 -4.294 1.00 0.00 H new ATOM 0 HG2 GLN A 468 39.852 9.826 -5.268 1.00 0.00 H new ATOM 0 HG3 GLN A 468 40.332 9.358 -6.888 1.00 0.00 H new ATOM 0 HE21 GLN A 468 38.862 8.315 -3.878 1.00 0.00 H new ATOM 0 HE22 GLN A 468 38.245 6.772 -4.479 1.00 0.00 H new ATOM 797 N THR A 469 42.746 12.370 -5.208 1.00 0.00 N ATOM 798 CA THR A 469 42.584 13.606 -4.487 1.00 0.00 C ATOM 799 C THR A 469 42.871 14.751 -5.462 1.00 0.00 C ATOM 800 O THR A 469 42.593 14.619 -6.640 1.00 0.00 O ATOM 801 CB THR A 469 43.540 13.658 -3.245 1.00 0.00 C ATOM 802 OG1 THR A 469 43.337 14.867 -2.494 1.00 0.00 O ATOM 803 CG2 THR A 469 45.008 13.543 -3.660 1.00 0.00 C ATOM 0 H THR A 469 43.180 12.490 -6.123 1.00 0.00 H new ATOM 0 HA THR A 469 41.568 13.692 -4.101 1.00 0.00 H new ATOM 0 HB THR A 469 43.296 12.803 -2.614 1.00 0.00 H new ATOM 0 HG1 THR A 469 42.466 15.253 -2.724 1.00 0.00 H new ATOM 0 HG21 THR A 469 45.641 13.583 -2.773 1.00 0.00 H new ATOM 0 HG22 THR A 469 45.167 12.597 -4.177 1.00 0.00 H new ATOM 0 HG23 THR A 469 45.264 14.367 -4.326 1.00 0.00 H new ATOM 811 N GLU A 470 43.393 15.853 -4.986 1.00 0.00 N ATOM 812 CA GLU A 470 43.749 16.953 -5.867 1.00 0.00 C ATOM 813 C GLU A 470 45.137 16.717 -6.429 1.00 0.00 C ATOM 814 O GLU A 470 45.810 15.757 -6.045 1.00 0.00 O ATOM 815 CB GLU A 470 43.730 18.271 -5.107 1.00 0.00 C ATOM 816 CG GLU A 470 42.485 18.504 -4.278 1.00 0.00 C ATOM 817 CD GLU A 470 42.564 19.787 -3.489 1.00 0.00 C ATOM 818 OE1 GLU A 470 43.168 19.778 -2.398 1.00 0.00 O ATOM 819 OE2 GLU A 470 42.037 20.817 -3.958 1.00 0.00 O ATOM 0 H GLU A 470 43.583 16.019 -3.998 1.00 0.00 H new ATOM 0 HA GLU A 470 43.023 17.004 -6.678 1.00 0.00 H new ATOM 0 HB2 GLU A 470 44.600 18.309 -4.451 1.00 0.00 H new ATOM 0 HB3 GLU A 470 43.833 19.088 -5.821 1.00 0.00 H new ATOM 0 HG2 GLU A 470 41.614 18.534 -4.933 1.00 0.00 H new ATOM 0 HG3 GLU A 470 42.342 17.667 -3.595 1.00 0.00 H new ATOM 826 N TRP A 471 45.566 17.583 -7.336 1.00 0.00 N ATOM 827 CA TRP A 471 46.895 17.465 -7.889 1.00 0.00 C ATOM 828 C TRP A 471 47.927 17.649 -6.781 1.00 0.00 C ATOM 829 O TRP A 471 48.086 18.737 -6.226 1.00 0.00 O ATOM 830 CB TRP A 471 47.127 18.449 -9.072 1.00 0.00 C ATOM 831 CG TRP A 471 46.906 19.915 -8.769 1.00 0.00 C ATOM 832 CD1 TRP A 471 47.799 20.780 -8.200 1.00 0.00 C ATOM 833 CD2 TRP A 471 45.734 20.687 -9.058 1.00 0.00 C ATOM 834 NE1 TRP A 471 47.245 22.030 -8.097 1.00 0.00 N ATOM 835 CE2 TRP A 471 45.982 22.002 -8.619 1.00 0.00 C ATOM 836 CE3 TRP A 471 44.499 20.396 -9.637 1.00 0.00 C ATOM 837 CZ2 TRP A 471 45.041 23.021 -8.743 1.00 0.00 C ATOM 838 CZ3 TRP A 471 43.566 21.407 -9.761 1.00 0.00 C ATOM 839 CH2 TRP A 471 43.843 22.705 -9.318 1.00 0.00 C ATOM 0 H TRP A 471 45.017 18.363 -7.697 1.00 0.00 H new ATOM 0 HA TRP A 471 47.008 16.465 -8.307 1.00 0.00 H new ATOM 0 HB2 TRP A 471 48.149 18.322 -9.429 1.00 0.00 H new ATOM 0 HB3 TRP A 471 46.466 18.164 -9.891 1.00 0.00 H new ATOM 0 HD1 TRP A 471 48.796 20.517 -7.878 1.00 0.00 H new ATOM 0 HE1 TRP A 471 47.702 22.849 -7.696 1.00 0.00 H new ATOM 0 HE3 TRP A 471 44.276 19.397 -9.982 1.00 0.00 H new ATOM 0 HZ2 TRP A 471 45.250 24.023 -8.398 1.00 0.00 H new ATOM 0 HZ3 TRP A 471 42.606 21.192 -10.207 1.00 0.00 H new ATOM 0 HH2 TRP A 471 43.093 23.474 -9.433 1.00 0.00 H new ATOM 850 N THR A 472 48.583 16.577 -6.423 1.00 0.00 N ATOM 851 CA THR A 472 49.538 16.622 -5.358 1.00 0.00 C ATOM 852 C THR A 472 50.861 17.193 -5.853 1.00 0.00 C ATOM 853 O THR A 472 51.539 16.593 -6.688 1.00 0.00 O ATOM 854 CB THR A 472 49.749 15.227 -4.754 1.00 0.00 C ATOM 855 OG1 THR A 472 48.472 14.596 -4.560 1.00 0.00 O ATOM 856 CG2 THR A 472 50.463 15.328 -3.416 1.00 0.00 C ATOM 0 H THR A 472 48.470 15.661 -6.857 1.00 0.00 H new ATOM 0 HA THR A 472 49.147 17.275 -4.578 1.00 0.00 H new ATOM 0 HB THR A 472 50.360 14.637 -5.437 1.00 0.00 H new ATOM 0 HG1 THR A 472 48.208 14.132 -5.382 1.00 0.00 H new ATOM 0 HG21 THR A 472 50.604 14.329 -3.003 1.00 0.00 H new ATOM 0 HG22 THR A 472 51.434 15.803 -3.557 1.00 0.00 H new ATOM 0 HG23 THR A 472 49.864 15.924 -2.728 1.00 0.00 H new ATOM 864 N ARG A 473 51.216 18.367 -5.344 1.00 0.00 N ATOM 865 CA ARG A 473 52.445 19.033 -5.752 1.00 0.00 C ATOM 866 C ARG A 473 53.670 18.301 -5.229 1.00 0.00 C ATOM 867 O ARG A 473 54.779 18.510 -5.713 1.00 0.00 O ATOM 868 CB ARG A 473 52.452 20.488 -5.294 1.00 0.00 C ATOM 869 CG ARG A 473 51.357 21.331 -5.928 1.00 0.00 C ATOM 870 CD ARG A 473 51.467 22.787 -5.516 1.00 0.00 C ATOM 871 NE ARG A 473 52.747 23.376 -5.923 1.00 0.00 N ATOM 872 CZ ARG A 473 52.888 24.600 -6.434 1.00 0.00 C ATOM 873 NH1 ARG A 473 51.819 25.354 -6.679 1.00 0.00 N ATOM 874 NH2 ARG A 473 54.099 25.057 -6.720 1.00 0.00 N ATOM 0 H ARG A 473 50.670 18.876 -4.649 1.00 0.00 H new ATOM 0 HA ARG A 473 52.484 19.015 -6.841 1.00 0.00 H new ATOM 0 HB2 ARG A 473 52.342 20.519 -4.210 1.00 0.00 H new ATOM 0 HB3 ARG A 473 53.421 20.929 -5.529 1.00 0.00 H new ATOM 0 HG2 ARG A 473 51.419 21.253 -7.013 1.00 0.00 H new ATOM 0 HG3 ARG A 473 50.382 20.942 -5.636 1.00 0.00 H new ATOM 0 HD2 ARG A 473 50.649 23.353 -5.962 1.00 0.00 H new ATOM 0 HD3 ARG A 473 51.358 22.867 -4.434 1.00 0.00 H new ATOM 0 HE ARG A 473 53.588 22.810 -5.807 1.00 0.00 H new ATOM 0 HH11 ARG A 473 50.885 24.997 -6.476 1.00 0.00 H new ATOM 0 HH12 ARG A 473 51.933 26.289 -7.070 1.00 0.00 H new ATOM 0 HH21 ARG A 473 54.918 24.473 -6.549 1.00 0.00 H new ATOM 0 HH22 ARG A 473 54.212 25.992 -7.111 1.00 0.00 H new ATOM 888 N ASP A 474 53.463 17.444 -4.245 1.00 0.00 N ATOM 889 CA ASP A 474 54.546 16.645 -3.683 1.00 0.00 C ATOM 890 C ASP A 474 55.061 15.633 -4.702 1.00 0.00 C ATOM 891 O ASP A 474 56.267 15.529 -4.937 1.00 0.00 O ATOM 892 CB ASP A 474 54.074 15.915 -2.425 1.00 0.00 C ATOM 893 CG ASP A 474 55.123 14.973 -1.873 1.00 0.00 C ATOM 894 OD1 ASP A 474 56.074 15.452 -1.223 1.00 0.00 O ATOM 895 OD2 ASP A 474 55.006 13.749 -2.096 1.00 0.00 O ATOM 0 H ASP A 474 52.553 17.281 -3.815 1.00 0.00 H new ATOM 0 HA ASP A 474 55.360 17.321 -3.420 1.00 0.00 H new ATOM 0 HB2 ASP A 474 53.810 16.647 -1.662 1.00 0.00 H new ATOM 0 HB3 ASP A 474 53.169 15.352 -2.654 1.00 0.00 H new ATOM 900 N CYS A 475 54.145 14.900 -5.316 1.00 0.00 N ATOM 901 CA CYS A 475 54.506 13.893 -6.298 1.00 0.00 C ATOM 902 C CYS A 475 54.483 14.463 -7.713 1.00 0.00 C ATOM 903 O CYS A 475 54.595 13.719 -8.698 1.00 0.00 O ATOM 904 CB CYS A 475 53.576 12.697 -6.180 1.00 0.00 C ATOM 905 SG CYS A 475 51.816 13.130 -6.124 1.00 0.00 S ATOM 0 H CYS A 475 53.142 14.985 -5.150 1.00 0.00 H new ATOM 0 HA CYS A 475 55.526 13.567 -6.096 1.00 0.00 H new ATOM 0 HB2 CYS A 475 53.749 12.031 -7.026 1.00 0.00 H new ATOM 0 HB3 CYS A 475 53.831 12.140 -5.279 1.00 0.00 H new ATOM 0 HG CYS A 475 51.119 12.185 -6.682 1.00 0.00 H new ATOM 910 N MET A 476 54.332 15.777 -7.805 1.00 0.00 N ATOM 911 CA MET A 476 54.347 16.471 -9.086 1.00 0.00 C ATOM 912 C MET A 476 55.661 16.202 -9.807 1.00 0.00 C ATOM 913 O MET A 476 56.736 16.566 -9.325 1.00 0.00 O ATOM 914 CB MET A 476 54.143 17.979 -8.876 1.00 0.00 C ATOM 915 CG MET A 476 54.385 18.825 -10.118 1.00 0.00 C ATOM 916 SD MET A 476 54.166 20.595 -9.821 1.00 0.00 S ATOM 917 CE MET A 476 52.404 20.673 -9.500 1.00 0.00 C ATOM 0 H MET A 476 54.197 16.389 -7.000 1.00 0.00 H new ATOM 0 HA MET A 476 53.529 16.098 -9.702 1.00 0.00 H new ATOM 0 HB2 MET A 476 53.125 18.150 -8.527 1.00 0.00 H new ATOM 0 HB3 MET A 476 54.812 18.317 -8.085 1.00 0.00 H new ATOM 0 HG2 MET A 476 55.397 18.646 -10.481 1.00 0.00 H new ATOM 0 HG3 MET A 476 53.702 18.507 -10.906 1.00 0.00 H new ATOM 0 HE1 MET A 476 52.134 21.684 -9.195 1.00 0.00 H new ATOM 0 HE2 MET A 476 51.857 20.409 -10.405 1.00 0.00 H new ATOM 0 HE3 MET A 476 52.148 19.973 -8.704 1.00 0.00 H new ATOM 927 N GLY A 477 55.568 15.552 -10.945 1.00 0.00 N ATOM 928 CA GLY A 477 56.747 15.188 -11.691 1.00 0.00 C ATOM 929 C GLY A 477 56.829 13.695 -11.869 1.00 0.00 C ATOM 930 O GLY A 477 57.195 13.206 -12.940 1.00 0.00 O ATOM 0 H GLY A 477 54.687 15.265 -11.373 1.00 0.00 H new ATOM 0 HA2 GLY A 477 56.730 15.674 -12.666 1.00 0.00 H new ATOM 0 HA3 GLY A 477 57.636 15.546 -11.172 1.00 0.00 H new ATOM 934 N ALA A 478 56.476 12.964 -10.819 1.00 0.00 N ATOM 935 CA ALA A 478 56.461 11.509 -10.864 1.00 0.00 C ATOM 936 C ALA A 478 55.182 11.041 -11.536 1.00 0.00 C ATOM 937 O ALA A 478 55.138 9.993 -12.180 1.00 0.00 O ATOM 938 CB ALA A 478 56.569 10.933 -9.460 1.00 0.00 C ATOM 0 H ALA A 478 56.195 13.359 -9.921 1.00 0.00 H new ATOM 0 HA ALA A 478 57.317 11.157 -11.439 1.00 0.00 H new ATOM 0 HB1 ALA A 478 56.556 9.844 -9.511 1.00 0.00 H new ATOM 0 HB2 ALA A 478 57.501 11.264 -9.002 1.00 0.00 H new ATOM 0 HB3 ALA A 478 55.727 11.278 -8.860 1.00 0.00 H new ATOM 944 N HIS A 479 54.137 11.830 -11.372 1.00 0.00 N ATOM 945 CA HIS A 479 52.867 11.562 -12.014 1.00 0.00 C ATOM 946 C HIS A 479 52.853 12.207 -13.393 1.00 0.00 C ATOM 947 O HIS A 479 53.908 12.413 -13.992 1.00 0.00 O ATOM 948 CB HIS A 479 51.712 12.111 -11.171 1.00 0.00 C ATOM 949 CG HIS A 479 51.420 11.341 -9.916 1.00 0.00 C ATOM 950 ND1 HIS A 479 50.194 10.791 -9.635 1.00 0.00 N ATOM 951 CD2 HIS A 479 52.183 11.105 -8.831 1.00 0.00 C ATOM 952 CE1 HIS A 479 50.244 10.265 -8.418 1.00 0.00 C ATOM 953 NE2 HIS A 479 51.425 10.425 -7.879 1.00 0.00 N ATOM 0 H HIS A 479 54.145 12.670 -10.793 1.00 0.00 H new ATOM 0 HA HIS A 479 52.740 10.484 -12.112 1.00 0.00 H new ATOM 0 HB2 HIS A 479 51.937 13.143 -10.902 1.00 0.00 H new ATOM 0 HB3 HIS A 479 50.812 12.131 -11.785 1.00 0.00 H new ATOM 0 HD2 HIS A 479 53.217 11.396 -8.717 1.00 0.00 H new ATOM 0 HE1 HIS A 479 49.416 9.768 -7.934 1.00 0.00 H new ATOM 0 HE2 HIS A 479 51.728 10.117 -6.955 1.00 0.00 H new ATOM 961 N TRP A 480 51.647 12.513 -13.895 1.00 0.00 N ATOM 962 CA TRP A 480 51.442 13.174 -15.200 1.00 0.00 C ATOM 963 C TRP A 480 51.712 12.213 -16.355 1.00 0.00 C ATOM 964 O TRP A 480 50.879 12.038 -17.239 1.00 0.00 O ATOM 965 CB TRP A 480 52.316 14.427 -15.366 1.00 0.00 C ATOM 966 CG TRP A 480 52.368 15.366 -14.183 1.00 0.00 C ATOM 967 CD1 TRP A 480 53.436 16.128 -13.830 1.00 0.00 C ATOM 968 CD2 TRP A 480 51.338 15.643 -13.201 1.00 0.00 C ATOM 969 NE1 TRP A 480 53.152 16.866 -12.716 1.00 0.00 N ATOM 970 CE2 TRP A 480 51.875 16.592 -12.307 1.00 0.00 C ATOM 971 CE3 TRP A 480 50.023 15.194 -12.988 1.00 0.00 C ATOM 972 CZ2 TRP A 480 51.155 17.097 -11.232 1.00 0.00 C ATOM 973 CZ3 TRP A 480 49.315 15.699 -11.919 1.00 0.00 C ATOM 974 CH2 TRP A 480 49.881 16.642 -11.055 1.00 0.00 C ATOM 0 H TRP A 480 50.776 12.308 -13.405 1.00 0.00 H new ATOM 0 HA TRP A 480 50.397 13.483 -15.222 1.00 0.00 H new ATOM 0 HB2 TRP A 480 53.333 14.108 -15.595 1.00 0.00 H new ATOM 0 HB3 TRP A 480 51.955 14.984 -16.230 1.00 0.00 H new ATOM 0 HD1 TRP A 480 54.379 16.148 -14.357 1.00 0.00 H new ATOM 0 HE1 TRP A 480 53.791 17.518 -12.261 1.00 0.00 H new ATOM 0 HE3 TRP A 480 49.576 14.467 -13.650 1.00 0.00 H new ATOM 0 HZ2 TRP A 480 51.588 17.824 -10.560 1.00 0.00 H new ATOM 0 HZ3 TRP A 480 48.304 15.360 -11.745 1.00 0.00 H new ATOM 0 HH2 TRP A 480 49.296 17.019 -10.229 1.00 0.00 H new ATOM 985 N PHE A 481 52.873 11.598 -16.338 1.00 0.00 N ATOM 986 CA PHE A 481 53.265 10.655 -17.360 1.00 0.00 C ATOM 987 C PHE A 481 53.877 9.426 -16.702 1.00 0.00 C ATOM 988 O PHE A 481 54.749 9.548 -15.837 1.00 0.00 O ATOM 989 CB PHE A 481 54.264 11.312 -18.322 1.00 0.00 C ATOM 990 CG PHE A 481 54.643 10.466 -19.507 1.00 0.00 C ATOM 991 CD1 PHE A 481 53.895 10.512 -20.672 1.00 0.00 C ATOM 992 CD2 PHE A 481 55.750 9.632 -19.461 1.00 0.00 C ATOM 993 CE1 PHE A 481 54.243 9.746 -21.767 1.00 0.00 C ATOM 994 CE2 PHE A 481 56.101 8.862 -20.552 1.00 0.00 C ATOM 995 CZ PHE A 481 55.347 8.919 -21.705 1.00 0.00 C ATOM 0 H PHE A 481 53.575 11.739 -15.611 1.00 0.00 H new ATOM 0 HA PHE A 481 52.390 10.349 -17.934 1.00 0.00 H new ATOM 0 HB2 PHE A 481 53.839 12.249 -18.682 1.00 0.00 H new ATOM 0 HB3 PHE A 481 55.168 11.565 -17.769 1.00 0.00 H new ATOM 0 HD1 PHE A 481 53.029 11.155 -20.725 1.00 0.00 H new ATOM 0 HD2 PHE A 481 56.345 9.584 -18.561 1.00 0.00 H new ATOM 0 HE1 PHE A 481 53.653 9.794 -22.670 1.00 0.00 H new ATOM 0 HE2 PHE A 481 56.965 8.216 -20.502 1.00 0.00 H new ATOM 0 HZ PHE A 481 55.620 8.317 -22.559 1.00 0.00 H new ATOM 1005 N GLY A 482 53.411 8.259 -17.092 1.00 0.00 N ATOM 1006 CA GLY A 482 53.902 7.037 -16.513 1.00 0.00 C ATOM 1007 C GLY A 482 53.126 5.849 -17.007 1.00 0.00 C ATOM 1008 O GLY A 482 52.979 4.869 -16.255 1.00 0.00 O ATOM 1009 OXT GLY A 482 52.650 5.895 -18.158 1.00 0.00 O ATOM 0 H GLY A 482 52.694 8.135 -17.807 1.00 0.00 H new ATOM 0 HA2 GLY A 482 54.957 6.913 -16.759 1.00 0.00 H new ATOM 0 HA3 GLY A 482 53.833 7.093 -15.427 1.00 0.00 H new