USER MOD reduce.3.24.130724 H: found=0, std=0, add=329, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 332 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 Single : A 422 THR OG1 : rot 180:sc= 0 USER MOD Single : A 423 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 425 SER OG : rot 180:sc= 0.139 USER MOD Single : A 426 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 427 SER OG : rot 180:sc= 0 USER MOD Single : A 432 THR OG1 : rot 180:sc= 0 USER MOD Single : A 433 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 434 THR OG1 : rot -25:sc= 0.362 USER MOD Single : A 435 GLN : amide:sc= -0.988 K(o=-0.99,f=-2.6!) USER MOD Single : A 436 THR OG1 : rot 180:sc= 0 USER MOD Single : A 441 THR OG1 : rot 127:sc= 0.133 USER MOD Single : A 442 THR OG1 : rot 180:sc= -0.076 USER MOD Single : A 445 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 447 LYS NZ :NH3+ 170:sc= 0.278 (180deg=-0.273) USER MOD Single : A 449 LYS NZ :NH3+ 155:sc= 0.212 (180deg=0.0463) USER MOD Single : A 452 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 455 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 456 SER OG : rot 180:sc= 0 USER MOD Single : A 460 LYS NZ :NH3+ -123:sc= 1.23 (180deg=-1.57!) USER MOD Single : A 465 THR OG1 : rot 180:sc= 0 USER MOD Single : A 467 LYS NZ :NH3+ -125:sc= -0.316 (180deg=-1.46) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 421 -4.291 -15.249 -26.137 1.00 0.00 N ATOM 2 CA GLY A 421 -5.385 -14.318 -25.781 1.00 0.00 C ATOM 3 C GLY A 421 -5.335 -13.046 -26.599 1.00 0.00 C ATOM 4 O GLY A 421 -4.256 -12.506 -26.854 1.00 0.00 O ATOM 0 HA2 GLY A 421 -6.345 -14.811 -25.935 1.00 0.00 H new ATOM 0 HA3 GLY A 421 -5.320 -14.071 -24.721 1.00 0.00 H new ATOM 10 N THR A 422 -6.497 -12.582 -27.031 1.00 0.00 N ATOM 11 CA THR A 422 -6.592 -11.372 -27.834 1.00 0.00 C ATOM 12 C THR A 422 -6.244 -10.146 -26.993 1.00 0.00 C ATOM 13 O THR A 422 -5.588 -9.215 -27.460 1.00 0.00 O ATOM 14 CB THR A 422 -8.007 -11.215 -28.420 1.00 0.00 C ATOM 15 OG1 THR A 422 -8.488 -12.491 -28.872 1.00 0.00 O ATOM 16 CG2 THR A 422 -8.009 -10.230 -29.580 1.00 0.00 C ATOM 0 H THR A 422 -7.394 -13.028 -26.838 1.00 0.00 H new ATOM 0 HA THR A 422 -5.880 -11.456 -28.655 1.00 0.00 H new ATOM 0 HB THR A 422 -8.662 -10.830 -27.638 1.00 0.00 H new ATOM 0 HG1 THR A 422 -9.389 -12.388 -29.243 1.00 0.00 H new ATOM 0 HG21 THR A 422 -9.020 -10.137 -29.976 1.00 0.00 H new ATOM 0 HG22 THR A 422 -7.665 -9.256 -29.231 1.00 0.00 H new ATOM 0 HG23 THR A 422 -7.344 -10.590 -30.364 1.00 0.00 H new ATOM 24 N LYS A 423 -6.625 -10.189 -25.726 1.00 0.00 N ATOM 25 CA LYS A 423 -6.308 -9.126 -24.789 1.00 0.00 C ATOM 26 C LYS A 423 -5.317 -9.628 -23.744 1.00 0.00 C ATOM 27 O LYS A 423 -5.530 -9.472 -22.538 1.00 0.00 O ATOM 28 CB LYS A 423 -7.582 -8.610 -24.110 1.00 0.00 C ATOM 29 CG LYS A 423 -8.549 -7.927 -25.066 1.00 0.00 C ATOM 30 CD LYS A 423 -7.964 -6.641 -25.628 1.00 0.00 C ATOM 31 CE LYS A 423 -7.736 -5.605 -24.538 1.00 0.00 C ATOM 32 NZ LYS A 423 -7.141 -4.353 -25.074 1.00 0.00 N ATOM 0 H LYS A 423 -7.160 -10.958 -25.321 1.00 0.00 H new ATOM 0 HA LYS A 423 -5.853 -8.302 -25.338 1.00 0.00 H new ATOM 0 HB2 LYS A 423 -8.090 -9.445 -23.628 1.00 0.00 H new ATOM 0 HB3 LYS A 423 -7.305 -7.908 -23.323 1.00 0.00 H new ATOM 0 HG2 LYS A 423 -8.793 -8.605 -25.884 1.00 0.00 H new ATOM 0 HG3 LYS A 423 -9.481 -7.707 -24.546 1.00 0.00 H new ATOM 0 HD2 LYS A 423 -7.020 -6.858 -26.127 1.00 0.00 H new ATOM 0 HD3 LYS A 423 -8.637 -6.234 -26.382 1.00 0.00 H new ATOM 0 HE2 LYS A 423 -8.684 -5.376 -24.052 1.00 0.00 H new ATOM 0 HE3 LYS A 423 -7.078 -6.021 -23.775 1.00 0.00 H new ATOM 0 HZ1 LYS A 423 -7.002 -3.675 -24.298 1.00 0.00 H new ATOM 0 HZ2 LYS A 423 -6.224 -4.566 -25.516 1.00 0.00 H new ATOM 0 HZ3 LYS A 423 -7.780 -3.941 -25.784 1.00 0.00 H new ATOM 46 N ALA A 424 -4.251 -10.262 -24.210 1.00 0.00 N ATOM 47 CA ALA A 424 -3.240 -10.818 -23.325 1.00 0.00 C ATOM 48 C ALA A 424 -1.947 -11.062 -24.084 1.00 0.00 C ATOM 49 O ALA A 424 -1.966 -11.539 -25.218 1.00 0.00 O ATOM 50 CB ALA A 424 -3.734 -12.112 -22.698 1.00 0.00 C ATOM 0 H ALA A 424 -4.064 -10.404 -25.203 1.00 0.00 H new ATOM 0 HA ALA A 424 -3.047 -10.098 -22.529 1.00 0.00 H new ATOM 0 HB1 ALA A 424 -2.965 -12.514 -22.039 1.00 0.00 H new ATOM 0 HB2 ALA A 424 -4.638 -11.915 -22.122 1.00 0.00 H new ATOM 0 HB3 ALA A 424 -3.954 -12.836 -23.483 1.00 0.00 H new ATOM 56 N SER A 425 -0.837 -10.700 -23.465 1.00 0.00 N ATOM 57 CA SER A 425 0.473 -10.852 -24.074 1.00 0.00 C ATOM 58 C SER A 425 1.541 -10.498 -23.042 1.00 0.00 C ATOM 59 O SER A 425 1.423 -10.888 -21.878 1.00 0.00 O ATOM 60 CB SER A 425 0.583 -9.957 -25.316 1.00 0.00 C ATOM 61 OG SER A 425 1.722 -10.286 -26.092 1.00 0.00 O ATOM 0 H SER A 425 -0.818 -10.294 -22.530 1.00 0.00 H new ATOM 0 HA SER A 425 0.620 -11.883 -24.395 1.00 0.00 H new ATOM 0 HB2 SER A 425 -0.316 -10.063 -25.923 1.00 0.00 H new ATOM 0 HB3 SER A 425 0.639 -8.912 -25.010 1.00 0.00 H new ATOM 0 HG SER A 425 1.764 -9.700 -26.877 1.00 0.00 H new ATOM 67 N LYS A 426 2.522 -9.696 -23.437 1.00 0.00 N ATOM 68 CA LYS A 426 3.538 -9.222 -22.507 1.00 0.00 C ATOM 69 C LYS A 426 2.876 -8.328 -21.463 1.00 0.00 C ATOM 70 O LYS A 426 3.078 -8.494 -20.257 1.00 0.00 O ATOM 71 CB LYS A 426 4.629 -8.447 -23.262 1.00 0.00 C ATOM 72 CG LYS A 426 6.017 -8.547 -22.639 1.00 0.00 C ATOM 73 CD LYS A 426 6.119 -7.816 -21.308 1.00 0.00 C ATOM 74 CE LYS A 426 5.984 -6.310 -21.474 1.00 0.00 C ATOM 75 NZ LYS A 426 6.127 -5.600 -20.176 1.00 0.00 N ATOM 0 H LYS A 426 2.635 -9.361 -24.394 1.00 0.00 H new ATOM 0 HA LYS A 426 4.006 -10.072 -22.012 1.00 0.00 H new ATOM 0 HB2 LYS A 426 4.676 -8.815 -24.287 1.00 0.00 H new ATOM 0 HB3 LYS A 426 4.342 -7.397 -23.314 1.00 0.00 H new ATOM 0 HG2 LYS A 426 6.270 -9.597 -22.492 1.00 0.00 H new ATOM 0 HG3 LYS A 426 6.752 -8.136 -23.331 1.00 0.00 H new ATOM 0 HD2 LYS A 426 5.342 -8.178 -20.635 1.00 0.00 H new ATOM 0 HD3 LYS A 426 7.077 -8.045 -20.841 1.00 0.00 H new ATOM 0 HE2 LYS A 426 6.742 -5.951 -22.171 1.00 0.00 H new ATOM 0 HE3 LYS A 426 5.013 -6.077 -21.911 1.00 0.00 H new ATOM 0 HZ1 LYS A 426 6.029 -4.576 -20.328 1.00 0.00 H new ATOM 0 HZ2 LYS A 426 5.389 -5.925 -19.520 1.00 0.00 H new ATOM 0 HZ3 LYS A 426 7.063 -5.802 -19.771 1.00 0.00 H new ATOM 89 N SER A 427 2.009 -7.450 -21.941 1.00 0.00 N ATOM 90 CA SER A 427 1.224 -6.592 -21.076 1.00 0.00 C ATOM 91 C SER A 427 0.059 -7.372 -20.475 1.00 0.00 C ATOM 92 O SER A 427 -0.514 -8.254 -21.121 1.00 0.00 O ATOM 93 CB SER A 427 0.701 -5.387 -21.863 1.00 0.00 C ATOM 94 OG SER A 427 0.026 -4.466 -21.021 1.00 0.00 O ATOM 0 H SER A 427 1.832 -7.314 -22.936 1.00 0.00 H new ATOM 0 HA SER A 427 1.861 -6.235 -20.267 1.00 0.00 H new ATOM 0 HB2 SER A 427 1.533 -4.886 -22.358 1.00 0.00 H new ATOM 0 HB3 SER A 427 0.024 -5.729 -22.646 1.00 0.00 H new ATOM 0 HG SER A 427 -0.293 -3.708 -21.554 1.00 0.00 H new ATOM 100 N GLY A 428 -0.299 -7.026 -19.252 1.00 0.00 N ATOM 101 CA GLY A 428 -1.427 -7.647 -18.596 1.00 0.00 C ATOM 102 C GLY A 428 -2.076 -6.682 -17.634 1.00 0.00 C ATOM 103 O GLY A 428 -3.175 -6.188 -17.887 1.00 0.00 O ATOM 0 H GLY A 428 0.178 -6.317 -18.695 1.00 0.00 H new ATOM 0 HA2 GLY A 428 -2.154 -7.972 -19.340 1.00 0.00 H new ATOM 0 HA3 GLY A 428 -1.099 -8.538 -18.061 1.00 0.00 H new ATOM 107 N VAL A 429 -1.311 -6.259 -16.640 1.00 0.00 N ATOM 108 CA VAL A 429 -1.738 -5.186 -15.759 1.00 0.00 C ATOM 109 C VAL A 429 -1.054 -3.889 -16.177 1.00 0.00 C ATOM 110 O VAL A 429 0.172 -3.779 -16.108 1.00 0.00 O ATOM 111 CB VAL A 429 -1.407 -5.489 -14.281 1.00 0.00 C ATOM 112 CG1 VAL A 429 -1.905 -4.374 -13.374 1.00 0.00 C ATOM 113 CG2 VAL A 429 -1.996 -6.828 -13.861 1.00 0.00 C ATOM 0 H VAL A 429 -0.391 -6.643 -16.424 1.00 0.00 H new ATOM 0 HA VAL A 429 -2.820 -5.091 -15.845 1.00 0.00 H new ATOM 0 HB VAL A 429 -0.323 -5.547 -14.182 1.00 0.00 H new ATOM 0 HG11 VAL A 429 -1.660 -4.611 -12.339 1.00 0.00 H new ATOM 0 HG12 VAL A 429 -1.427 -3.436 -13.655 1.00 0.00 H new ATOM 0 HG13 VAL A 429 -2.986 -4.276 -13.478 1.00 0.00 H new ATOM 0 HG21 VAL A 429 -1.751 -7.022 -12.817 1.00 0.00 H new ATOM 0 HG22 VAL A 429 -3.079 -6.803 -13.981 1.00 0.00 H new ATOM 0 HG23 VAL A 429 -1.580 -7.620 -14.484 1.00 0.00 H new ATOM 123 N PRO A 430 -1.818 -2.925 -16.710 1.00 0.00 N ATOM 124 CA PRO A 430 -1.259 -1.671 -17.207 1.00 0.00 C ATOM 125 C PRO A 430 -0.780 -0.767 -16.077 1.00 0.00 C ATOM 126 O PRO A 430 -1.572 -0.322 -15.239 1.00 0.00 O ATOM 127 CB PRO A 430 -2.424 -1.015 -17.966 1.00 0.00 C ATOM 128 CG PRO A 430 -3.469 -2.074 -18.097 1.00 0.00 C ATOM 129 CD PRO A 430 -3.267 -3.001 -16.937 1.00 0.00 C ATOM 0 HA PRO A 430 -0.382 -1.842 -17.831 1.00 0.00 H new ATOM 0 HB2 PRO A 430 -2.808 -0.151 -17.423 1.00 0.00 H new ATOM 0 HB3 PRO A 430 -2.102 -0.659 -18.945 1.00 0.00 H new ATOM 0 HG2 PRO A 430 -4.469 -1.640 -18.080 1.00 0.00 H new ATOM 0 HG3 PRO A 430 -3.369 -2.606 -19.043 1.00 0.00 H new ATOM 0 HD2 PRO A 430 -3.831 -2.682 -16.061 1.00 0.00 H new ATOM 0 HD3 PRO A 430 -3.587 -4.016 -17.170 1.00 0.00 H new ATOM 137 N VAL A 431 0.507 -0.448 -16.093 1.00 0.00 N ATOM 138 CA VAL A 431 1.094 0.449 -15.102 1.00 0.00 C ATOM 139 C VAL A 431 0.913 1.909 -15.517 1.00 0.00 C ATOM 140 O VAL A 431 1.765 2.763 -15.253 1.00 0.00 O ATOM 141 CB VAL A 431 2.595 0.149 -14.880 1.00 0.00 C ATOM 142 CG1 VAL A 431 2.778 -1.258 -14.334 1.00 0.00 C ATOM 143 CG2 VAL A 431 3.389 0.324 -16.168 1.00 0.00 C ATOM 0 H VAL A 431 1.169 -0.799 -16.785 1.00 0.00 H new ATOM 0 HA VAL A 431 0.570 0.278 -14.162 1.00 0.00 H new ATOM 0 HB VAL A 431 2.976 0.863 -14.150 1.00 0.00 H new ATOM 0 HG11 VAL A 431 3.839 -1.454 -14.183 1.00 0.00 H new ATOM 0 HG12 VAL A 431 2.253 -1.350 -13.383 1.00 0.00 H new ATOM 0 HG13 VAL A 431 2.373 -1.979 -15.044 1.00 0.00 H new ATOM 0 HG21 VAL A 431 4.440 0.106 -15.980 1.00 0.00 H new ATOM 0 HG22 VAL A 431 3.007 -0.359 -16.927 1.00 0.00 H new ATOM 0 HG23 VAL A 431 3.289 1.350 -16.521 1.00 0.00 H new ATOM 153 N THR A 432 -0.220 2.190 -16.146 1.00 0.00 N ATOM 154 CA THR A 432 -0.558 3.531 -16.583 1.00 0.00 C ATOM 155 C THR A 432 -0.748 4.452 -15.383 1.00 0.00 C ATOM 156 O THR A 432 -1.363 4.062 -14.386 1.00 0.00 O ATOM 157 CB THR A 432 -1.851 3.511 -17.421 1.00 0.00 C ATOM 158 OG1 THR A 432 -1.757 2.498 -18.431 1.00 0.00 O ATOM 159 CG2 THR A 432 -2.102 4.861 -18.076 1.00 0.00 C ATOM 0 H THR A 432 -0.929 1.491 -16.366 1.00 0.00 H new ATOM 0 HA THR A 432 0.263 3.906 -17.195 1.00 0.00 H new ATOM 0 HB THR A 432 -2.685 3.293 -16.754 1.00 0.00 H new ATOM 0 HG1 THR A 432 -2.581 2.487 -18.961 1.00 0.00 H new ATOM 0 HG21 THR A 432 -3.021 4.817 -18.661 1.00 0.00 H new ATOM 0 HG22 THR A 432 -2.198 5.627 -17.306 1.00 0.00 H new ATOM 0 HG23 THR A 432 -1.267 5.108 -18.731 1.00 0.00 H new ATOM 167 N GLN A 433 -0.222 5.671 -15.485 1.00 0.00 N ATOM 168 CA GLN A 433 -0.355 6.670 -14.426 1.00 0.00 C ATOM 169 C GLN A 433 -1.780 7.222 -14.384 1.00 0.00 C ATOM 170 O GLN A 433 -2.008 8.418 -14.582 1.00 0.00 O ATOM 171 CB GLN A 433 0.641 7.812 -14.632 1.00 0.00 C ATOM 172 CG GLN A 433 2.094 7.373 -14.606 1.00 0.00 C ATOM 173 CD GLN A 433 3.049 8.549 -14.574 1.00 0.00 C ATOM 174 OE1 GLN A 433 3.057 9.383 -15.481 1.00 0.00 O ATOM 175 NE2 GLN A 433 3.858 8.625 -13.529 1.00 0.00 N ATOM 0 H GLN A 433 0.304 5.993 -16.297 1.00 0.00 H new ATOM 0 HA GLN A 433 -0.138 6.184 -13.475 1.00 0.00 H new ATOM 0 HB2 GLN A 433 0.434 8.293 -15.588 1.00 0.00 H new ATOM 0 HB3 GLN A 433 0.484 8.562 -13.857 1.00 0.00 H new ATOM 0 HG2 GLN A 433 2.266 6.744 -13.732 1.00 0.00 H new ATOM 0 HG3 GLN A 433 2.303 6.762 -15.484 1.00 0.00 H new ATOM 0 HE21 GLN A 433 3.818 7.912 -12.800 1.00 0.00 H new ATOM 0 HE22 GLN A 433 4.521 9.396 -13.453 1.00 0.00 H new ATOM 184 N THR A 434 -2.732 6.327 -14.187 1.00 0.00 N ATOM 185 CA THR A 434 -4.144 6.668 -14.164 1.00 0.00 C ATOM 186 C THR A 434 -4.923 5.563 -13.457 1.00 0.00 C ATOM 187 O THR A 434 -5.741 5.820 -12.577 1.00 0.00 O ATOM 188 CB THR A 434 -4.715 6.841 -15.590 1.00 0.00 C ATOM 189 OG1 THR A 434 -3.881 7.709 -16.369 1.00 0.00 O ATOM 190 CG2 THR A 434 -6.121 7.411 -15.540 1.00 0.00 C ATOM 0 H THR A 434 -2.546 5.335 -14.037 1.00 0.00 H new ATOM 0 HA THR A 434 -4.247 7.615 -13.633 1.00 0.00 H new ATOM 0 HB THR A 434 -4.743 5.856 -16.057 1.00 0.00 H new ATOM 0 HG1 THR A 434 -3.390 8.313 -15.773 1.00 0.00 H new ATOM 0 HG21 THR A 434 -6.504 7.525 -16.554 1.00 0.00 H new ATOM 0 HG22 THR A 434 -6.768 6.735 -14.982 1.00 0.00 H new ATOM 0 HG23 THR A 434 -6.102 8.384 -15.048 1.00 0.00 H new ATOM 198 N GLN A 435 -4.629 4.323 -13.834 1.00 0.00 N ATOM 199 CA GLN A 435 -5.280 3.160 -13.246 1.00 0.00 C ATOM 200 C GLN A 435 -4.586 2.742 -11.955 1.00 0.00 C ATOM 201 O GLN A 435 -4.359 1.556 -11.711 1.00 0.00 O ATOM 202 CB GLN A 435 -5.275 2.008 -14.246 1.00 0.00 C ATOM 203 CG GLN A 435 -6.010 2.328 -15.533 1.00 0.00 C ATOM 204 CD GLN A 435 -5.780 1.288 -16.607 1.00 0.00 C ATOM 205 OE1 GLN A 435 -4.646 1.054 -17.025 1.00 0.00 O ATOM 206 NE2 GLN A 435 -6.849 0.660 -17.061 1.00 0.00 N ATOM 0 H GLN A 435 -3.938 4.098 -14.550 1.00 0.00 H new ATOM 0 HA GLN A 435 -6.310 3.423 -13.005 1.00 0.00 H new ATOM 0 HB2 GLN A 435 -4.244 1.744 -14.481 1.00 0.00 H new ATOM 0 HB3 GLN A 435 -5.731 1.133 -13.783 1.00 0.00 H new ATOM 0 HG2 GLN A 435 -7.078 2.404 -15.328 1.00 0.00 H new ATOM 0 HG3 GLN A 435 -5.686 3.302 -15.900 1.00 0.00 H new ATOM 0 HE21 GLN A 435 -7.770 0.885 -16.686 1.00 0.00 H new ATOM 0 HE22 GLN A 435 -6.753 -0.051 -17.787 1.00 0.00 H new ATOM 215 N THR A 436 -4.265 3.719 -11.123 1.00 0.00 N ATOM 216 CA THR A 436 -3.610 3.457 -9.854 1.00 0.00 C ATOM 217 C THR A 436 -4.534 3.844 -8.699 1.00 0.00 C ATOM 218 O THR A 436 -4.106 4.421 -7.698 1.00 0.00 O ATOM 219 CB THR A 436 -2.280 4.235 -9.757 1.00 0.00 C ATOM 220 OG1 THR A 436 -1.628 4.231 -11.036 1.00 0.00 O ATOM 221 CG2 THR A 436 -1.352 3.612 -8.724 1.00 0.00 C ATOM 0 H THR A 436 -4.449 4.705 -11.306 1.00 0.00 H new ATOM 0 HA THR A 436 -3.389 2.391 -9.791 1.00 0.00 H new ATOM 0 HB THR A 436 -2.506 5.256 -9.450 1.00 0.00 H new ATOM 0 HG1 THR A 436 -0.785 4.726 -10.975 1.00 0.00 H new ATOM 0 HG21 THR A 436 -0.424 4.182 -8.678 1.00 0.00 H new ATOM 0 HG22 THR A 436 -1.834 3.625 -7.747 1.00 0.00 H new ATOM 0 HG23 THR A 436 -1.132 2.582 -9.006 1.00 0.00 H new ATOM 229 N ALA A 437 -5.812 3.531 -8.865 1.00 0.00 N ATOM 230 CA ALA A 437 -6.819 3.839 -7.862 1.00 0.00 C ATOM 231 C ALA A 437 -6.715 2.896 -6.671 1.00 0.00 C ATOM 232 O ALA A 437 -6.461 1.701 -6.830 1.00 0.00 O ATOM 233 CB ALA A 437 -8.210 3.764 -8.474 1.00 0.00 C ATOM 0 H ALA A 437 -6.177 3.060 -9.693 1.00 0.00 H new ATOM 0 HA ALA A 437 -6.642 4.854 -7.505 1.00 0.00 H new ATOM 0 HB1 ALA A 437 -8.955 3.997 -7.713 1.00 0.00 H new ATOM 0 HB2 ALA A 437 -8.288 4.483 -9.290 1.00 0.00 H new ATOM 0 HB3 ALA A 437 -8.385 2.759 -8.858 1.00 0.00 H new ATOM 239 N GLY A 438 -6.955 3.428 -5.484 1.00 0.00 N ATOM 240 CA GLY A 438 -6.943 2.614 -4.283 1.00 0.00 C ATOM 241 C GLY A 438 -8.296 1.980 -4.014 1.00 0.00 C ATOM 242 O GLY A 438 -8.823 2.070 -2.906 1.00 0.00 O ATOM 0 H GLY A 438 -7.159 4.415 -5.328 1.00 0.00 H new ATOM 0 HA2 GLY A 438 -6.189 1.833 -4.382 1.00 0.00 H new ATOM 0 HA3 GLY A 438 -6.655 3.229 -3.431 1.00 0.00 H new ATOM 246 N ALA A 439 -8.881 1.390 -5.046 1.00 0.00 N ATOM 247 CA ALA A 439 -10.202 0.781 -4.946 1.00 0.00 C ATOM 248 C ALA A 439 -10.115 -0.651 -4.423 1.00 0.00 C ATOM 249 O ALA A 439 -10.541 -1.593 -5.093 1.00 0.00 O ATOM 250 CB ALA A 439 -10.896 0.817 -6.298 1.00 0.00 C ATOM 0 H ALA A 439 -8.458 1.319 -5.971 1.00 0.00 H new ATOM 0 HA ALA A 439 -10.790 1.357 -4.232 1.00 0.00 H new ATOM 0 HB1 ALA A 439 -11.882 0.360 -6.213 1.00 0.00 H new ATOM 0 HB2 ALA A 439 -11.003 1.851 -6.625 1.00 0.00 H new ATOM 0 HB3 ALA A 439 -10.302 0.266 -7.027 1.00 0.00 H new ATOM 256 N ASP A 440 -9.519 -0.802 -3.243 1.00 0.00 N ATOM 257 CA ASP A 440 -9.325 -2.113 -2.616 1.00 0.00 C ATOM 258 C ASP A 440 -8.463 -3.009 -3.507 1.00 0.00 C ATOM 259 O ASP A 440 -8.701 -4.213 -3.631 1.00 0.00 O ATOM 260 CB ASP A 440 -10.672 -2.791 -2.331 1.00 0.00 C ATOM 261 CG ASP A 440 -10.552 -3.991 -1.407 1.00 0.00 C ATOM 262 OD1 ASP A 440 -9.519 -4.127 -0.712 1.00 0.00 O ATOM 263 OD2 ASP A 440 -11.508 -4.796 -1.354 1.00 0.00 O ATOM 0 H ASP A 440 -9.157 -0.023 -2.693 1.00 0.00 H new ATOM 0 HA ASP A 440 -8.811 -1.960 -1.667 1.00 0.00 H new ATOM 0 HB2 ASP A 440 -11.351 -2.064 -1.886 1.00 0.00 H new ATOM 0 HB3 ASP A 440 -11.119 -3.109 -3.273 1.00 0.00 H new ATOM 268 N THR A 441 -7.436 -2.421 -4.094 1.00 0.00 N ATOM 269 CA THR A 441 -6.496 -3.176 -4.898 1.00 0.00 C ATOM 270 C THR A 441 -5.622 -4.029 -3.987 1.00 0.00 C ATOM 271 O THR A 441 -5.378 -5.205 -4.256 1.00 0.00 O ATOM 272 CB THR A 441 -5.612 -2.243 -5.750 1.00 0.00 C ATOM 273 OG1 THR A 441 -6.437 -1.361 -6.525 1.00 0.00 O ATOM 274 CG2 THR A 441 -4.711 -3.045 -6.677 1.00 0.00 C ATOM 0 H THR A 441 -7.233 -1.424 -4.028 1.00 0.00 H new ATOM 0 HA THR A 441 -7.059 -3.816 -5.577 1.00 0.00 H new ATOM 0 HB THR A 441 -4.985 -1.659 -5.077 1.00 0.00 H new ATOM 0 HG1 THR A 441 -6.157 -0.434 -6.374 1.00 0.00 H new ATOM 0 HG21 THR A 441 -4.098 -2.364 -7.267 1.00 0.00 H new ATOM 0 HG22 THR A 441 -4.066 -3.694 -6.085 1.00 0.00 H new ATOM 0 HG23 THR A 441 -5.323 -3.652 -7.344 1.00 0.00 H new ATOM 282 N THR A 442 -5.240 -3.445 -2.861 1.00 0.00 N ATOM 283 CA THR A 442 -4.452 -4.130 -1.852 1.00 0.00 C ATOM 284 C THR A 442 -4.763 -3.536 -0.477 1.00 0.00 C ATOM 285 O THR A 442 -5.244 -2.402 -0.392 1.00 0.00 O ATOM 286 CB THR A 442 -2.936 -3.990 -2.138 1.00 0.00 C ATOM 287 OG1 THR A 442 -2.661 -4.234 -3.527 1.00 0.00 O ATOM 288 CG2 THR A 442 -2.132 -4.966 -1.294 1.00 0.00 C ATOM 0 H THR A 442 -5.469 -2.480 -2.622 1.00 0.00 H new ATOM 0 HA THR A 442 -4.711 -5.189 -1.873 1.00 0.00 H new ATOM 0 HB THR A 442 -2.644 -2.971 -1.882 1.00 0.00 H new ATOM 0 HG1 THR A 442 -1.699 -4.140 -3.691 1.00 0.00 H new ATOM 0 HG21 THR A 442 -1.071 -4.848 -1.513 1.00 0.00 H new ATOM 0 HG22 THR A 442 -2.309 -4.765 -0.237 1.00 0.00 H new ATOM 0 HG23 THR A 442 -2.439 -5.986 -1.525 1.00 0.00 H new ATOM 296 N ALA A 443 -4.499 -4.289 0.590 1.00 0.00 N ATOM 297 CA ALA A 443 -4.711 -3.794 1.949 1.00 0.00 C ATOM 298 C ALA A 443 -3.840 -2.571 2.209 1.00 0.00 C ATOM 299 O ALA A 443 -4.216 -1.676 2.968 1.00 0.00 O ATOM 300 CB ALA A 443 -4.416 -4.880 2.967 1.00 0.00 C ATOM 0 H ALA A 443 -4.139 -5.242 0.540 1.00 0.00 H new ATOM 0 HA ALA A 443 -5.757 -3.505 2.050 1.00 0.00 H new ATOM 0 HB1 ALA A 443 -4.580 -4.491 3.972 1.00 0.00 H new ATOM 0 HB2 ALA A 443 -5.077 -5.730 2.795 1.00 0.00 H new ATOM 0 HB3 ALA A 443 -3.379 -5.201 2.867 1.00 0.00 H new ATOM 306 N GLU A 444 -2.701 -2.534 1.517 1.00 0.00 N ATOM 307 CA GLU A 444 -1.771 -1.409 1.564 1.00 0.00 C ATOM 308 C GLU A 444 -1.097 -1.287 2.922 1.00 0.00 C ATOM 309 O GLU A 444 -1.140 -0.233 3.559 1.00 0.00 O ATOM 310 CB GLU A 444 -2.459 -0.098 1.184 1.00 0.00 C ATOM 311 CG GLU A 444 -3.027 -0.102 -0.224 1.00 0.00 C ATOM 312 CD GLU A 444 -3.467 1.268 -0.684 1.00 0.00 C ATOM 313 OE1 GLU A 444 -3.232 2.255 0.044 1.00 0.00 O ATOM 314 OE2 GLU A 444 -4.026 1.372 -1.795 1.00 0.00 O ATOM 0 H GLU A 444 -2.397 -3.290 0.904 1.00 0.00 H new ATOM 0 HA GLU A 444 -0.995 -1.611 0.826 1.00 0.00 H new ATOM 0 HB2 GLU A 444 -3.264 0.100 1.892 1.00 0.00 H new ATOM 0 HB3 GLU A 444 -1.744 0.719 1.277 1.00 0.00 H new ATOM 0 HG2 GLU A 444 -2.275 -0.487 -0.913 1.00 0.00 H new ATOM 0 HG3 GLU A 444 -3.876 -0.784 -0.266 1.00 0.00 H new ATOM 321 N LYS A 445 -0.350 -2.317 3.281 1.00 0.00 N ATOM 322 CA LYS A 445 0.488 -2.273 4.470 1.00 0.00 C ATOM 323 C LYS A 445 1.822 -1.636 4.110 1.00 0.00 C ATOM 324 O LYS A 445 2.501 -1.048 4.952 1.00 0.00 O ATOM 325 CB LYS A 445 0.724 -3.677 5.032 1.00 0.00 C ATOM 326 CG LYS A 445 -0.531 -4.530 5.129 1.00 0.00 C ATOM 327 CD LYS A 445 -0.448 -5.737 4.210 1.00 0.00 C ATOM 328 CE LYS A 445 0.779 -6.586 4.512 1.00 0.00 C ATOM 329 NZ LYS A 445 0.920 -7.714 3.555 1.00 0.00 N ATOM 0 H LYS A 445 -0.306 -3.196 2.766 1.00 0.00 H new ATOM 0 HA LYS A 445 -0.019 -1.684 5.234 1.00 0.00 H new ATOM 0 HB2 LYS A 445 1.451 -4.190 4.402 1.00 0.00 H new ATOM 0 HB3 LYS A 445 1.167 -3.589 6.024 1.00 0.00 H new ATOM 0 HG2 LYS A 445 -0.669 -4.862 6.158 1.00 0.00 H new ATOM 0 HG3 LYS A 445 -1.403 -3.930 4.868 1.00 0.00 H new ATOM 0 HD2 LYS A 445 -1.347 -6.343 4.322 1.00 0.00 H new ATOM 0 HD3 LYS A 445 -0.415 -5.404 3.173 1.00 0.00 H new ATOM 0 HE2 LYS A 445 1.672 -5.962 4.472 1.00 0.00 H new ATOM 0 HE3 LYS A 445 0.709 -6.977 5.527 1.00 0.00 H new ATOM 0 HZ1 LYS A 445 1.767 -8.268 3.794 1.00 0.00 H new ATOM 0 HZ2 LYS A 445 0.080 -8.324 3.611 1.00 0.00 H new ATOM 0 HZ3 LYS A 445 1.012 -7.340 2.589 1.00 0.00 H new ATOM 343 N CYS A 446 2.209 -1.809 2.853 1.00 0.00 N ATOM 344 CA CYS A 446 3.463 -1.277 2.350 1.00 0.00 C ATOM 345 C CYS A 446 3.333 0.203 2.035 1.00 0.00 C ATOM 346 O CYS A 446 4.311 0.950 2.099 1.00 0.00 O ATOM 347 CB CYS A 446 3.891 -2.028 1.091 1.00 0.00 C ATOM 348 SG CYS A 446 4.175 -3.807 1.342 1.00 0.00 S ATOM 0 H CYS A 446 1.664 -2.320 2.159 1.00 0.00 H new ATOM 0 HA CYS A 446 4.219 -1.408 3.124 1.00 0.00 H new ATOM 0 HB2 CYS A 446 3.125 -1.898 0.327 1.00 0.00 H new ATOM 0 HB3 CYS A 446 4.805 -1.577 0.706 1.00 0.00 H new ATOM 353 N LYS A 447 2.153 0.583 1.565 1.00 0.00 N ATOM 354 CA LYS A 447 1.906 1.943 1.105 1.00 0.00 C ATOM 355 C LYS A 447 2.398 2.985 2.112 1.00 0.00 C ATOM 356 O LYS A 447 1.940 3.030 3.255 1.00 0.00 O ATOM 357 CB LYS A 447 0.412 2.144 0.853 1.00 0.00 C ATOM 358 CG LYS A 447 0.074 3.517 0.296 1.00 0.00 C ATOM 359 CD LYS A 447 0.505 3.658 -1.157 1.00 0.00 C ATOM 360 CE LYS A 447 -0.472 2.965 -2.094 1.00 0.00 C ATOM 361 NZ LYS A 447 -1.830 3.564 -2.004 1.00 0.00 N ATOM 0 H LYS A 447 1.346 -0.037 1.492 1.00 0.00 H new ATOM 0 HA LYS A 447 2.463 2.082 0.178 1.00 0.00 H new ATOM 0 HB2 LYS A 447 0.063 1.381 0.157 1.00 0.00 H new ATOM 0 HB3 LYS A 447 -0.130 1.995 1.787 1.00 0.00 H new ATOM 0 HG2 LYS A 447 -1.000 3.687 0.375 1.00 0.00 H new ATOM 0 HG3 LYS A 447 0.563 4.284 0.897 1.00 0.00 H new ATOM 0 HD2 LYS A 447 0.574 4.714 -1.417 1.00 0.00 H new ATOM 0 HD3 LYS A 447 1.500 3.232 -1.286 1.00 0.00 H new ATOM 0 HE2 LYS A 447 -0.108 3.037 -3.119 1.00 0.00 H new ATOM 0 HE3 LYS A 447 -0.524 1.904 -1.848 1.00 0.00 H new ATOM 0 HZ1 LYS A 447 -2.427 3.188 -2.769 1.00 0.00 H new ATOM 0 HZ2 LYS A 447 -2.254 3.326 -1.085 1.00 0.00 H new ATOM 0 HZ3 LYS A 447 -1.760 4.598 -2.095 1.00 0.00 H new ATOM 375 N GLY A 448 3.288 3.855 1.644 1.00 0.00 N ATOM 376 CA GLY A 448 3.780 4.954 2.453 1.00 0.00 C ATOM 377 C GLY A 448 4.510 4.514 3.711 1.00 0.00 C ATOM 378 O GLY A 448 4.442 5.192 4.738 1.00 0.00 O ATOM 0 H GLY A 448 3.682 3.816 0.704 1.00 0.00 H new ATOM 0 HA2 GLY A 448 4.452 5.564 1.849 1.00 0.00 H new ATOM 0 HA3 GLY A 448 2.940 5.589 2.735 1.00 0.00 H new ATOM 382 N LYS A 449 5.208 3.387 3.644 1.00 0.00 N ATOM 383 CA LYS A 449 5.934 2.893 4.810 1.00 0.00 C ATOM 384 C LYS A 449 7.319 3.536 4.905 1.00 0.00 C ATOM 385 O LYS A 449 7.902 3.611 5.982 1.00 0.00 O ATOM 386 CB LYS A 449 6.021 1.359 4.807 1.00 0.00 C ATOM 387 CG LYS A 449 7.058 0.769 3.868 1.00 0.00 C ATOM 388 CD LYS A 449 7.053 -0.754 3.942 1.00 0.00 C ATOM 389 CE LYS A 449 7.266 -1.245 5.366 1.00 0.00 C ATOM 390 NZ LYS A 449 7.173 -2.725 5.482 1.00 0.00 N ATOM 0 H LYS A 449 5.287 2.805 2.810 1.00 0.00 H new ATOM 0 HA LYS A 449 5.374 3.182 5.700 1.00 0.00 H new ATOM 0 HB2 LYS A 449 6.239 1.022 5.820 1.00 0.00 H new ATOM 0 HB3 LYS A 449 5.044 0.957 4.541 1.00 0.00 H new ATOM 0 HG2 LYS A 449 6.853 1.088 2.846 1.00 0.00 H new ATOM 0 HG3 LYS A 449 8.047 1.147 4.128 1.00 0.00 H new ATOM 0 HD2 LYS A 449 6.104 -1.134 3.563 1.00 0.00 H new ATOM 0 HD3 LYS A 449 7.836 -1.153 3.298 1.00 0.00 H new ATOM 0 HE2 LYS A 449 8.245 -0.918 5.716 1.00 0.00 H new ATOM 0 HE3 LYS A 449 6.524 -0.786 6.019 1.00 0.00 H new ATOM 0 HZ1 LYS A 449 7.716 -3.043 6.310 1.00 0.00 H new ATOM 0 HZ2 LYS A 449 6.177 -3.003 5.594 1.00 0.00 H new ATOM 0 HZ3 LYS A 449 7.561 -3.166 4.623 1.00 0.00 H new ATOM 404 N GLY A 450 7.804 4.070 3.789 1.00 0.00 N ATOM 405 CA GLY A 450 9.070 4.784 3.787 1.00 0.00 C ATOM 406 C GLY A 450 10.199 3.973 3.194 1.00 0.00 C ATOM 407 O GLY A 450 10.147 2.744 3.175 1.00 0.00 O ATOM 0 H GLY A 450 7.341 4.021 2.881 1.00 0.00 H new ATOM 0 HA2 GLY A 450 8.959 5.710 3.223 1.00 0.00 H new ATOM 0 HA3 GLY A 450 9.327 5.062 4.809 1.00 0.00 H new ATOM 411 N GLU A 451 11.164 4.668 2.611 1.00 0.00 N ATOM 412 CA GLU A 451 12.274 4.031 1.910 1.00 0.00 C ATOM 413 C GLU A 451 13.126 3.191 2.860 1.00 0.00 C ATOM 414 O GLU A 451 13.451 2.044 2.561 1.00 0.00 O ATOM 415 CB GLU A 451 13.128 5.099 1.224 1.00 0.00 C ATOM 416 CG GLU A 451 14.273 4.543 0.401 1.00 0.00 C ATOM 417 CD GLU A 451 14.910 5.596 -0.478 1.00 0.00 C ATOM 418 OE1 GLU A 451 14.238 6.084 -1.413 1.00 0.00 O ATOM 419 OE2 GLU A 451 16.076 5.958 -0.230 1.00 0.00 O ATOM 0 H GLU A 451 11.202 5.687 2.609 1.00 0.00 H new ATOM 0 HA GLU A 451 11.865 3.357 1.157 1.00 0.00 H new ATOM 0 HB2 GLU A 451 12.488 5.700 0.577 1.00 0.00 H new ATOM 0 HB3 GLU A 451 13.532 5.768 1.983 1.00 0.00 H new ATOM 0 HG2 GLU A 451 15.027 4.124 1.067 1.00 0.00 H new ATOM 0 HG3 GLU A 451 13.908 3.726 -0.221 1.00 0.00 H new ATOM 426 N LYS A 452 13.403 3.733 4.039 1.00 0.00 N ATOM 427 CA LYS A 452 14.158 3.014 5.063 1.00 0.00 C ATOM 428 C LYS A 452 13.238 2.101 5.864 1.00 0.00 C ATOM 429 O LYS A 452 13.317 2.028 7.093 1.00 0.00 O ATOM 430 CB LYS A 452 14.869 3.996 5.993 1.00 0.00 C ATOM 431 CG LYS A 452 15.896 4.859 5.285 1.00 0.00 C ATOM 432 CD LYS A 452 16.570 5.823 6.243 1.00 0.00 C ATOM 433 CE LYS A 452 17.627 6.651 5.536 1.00 0.00 C ATOM 434 NZ LYS A 452 18.246 7.648 6.443 1.00 0.00 N ATOM 0 H LYS A 452 13.116 4.673 4.313 1.00 0.00 H new ATOM 0 HA LYS A 452 14.909 2.400 4.566 1.00 0.00 H new ATOM 0 HB2 LYS A 452 14.127 4.640 6.465 1.00 0.00 H new ATOM 0 HB3 LYS A 452 15.361 3.439 6.790 1.00 0.00 H new ATOM 0 HG2 LYS A 452 16.648 4.222 4.819 1.00 0.00 H new ATOM 0 HG3 LYS A 452 15.412 5.419 4.485 1.00 0.00 H new ATOM 0 HD2 LYS A 452 15.823 6.483 6.685 1.00 0.00 H new ATOM 0 HD3 LYS A 452 17.027 5.267 7.061 1.00 0.00 H new ATOM 0 HE2 LYS A 452 18.399 5.992 5.140 1.00 0.00 H new ATOM 0 HE3 LYS A 452 17.178 7.164 4.685 1.00 0.00 H new ATOM 0 HZ1 LYS A 452 18.962 8.193 5.922 1.00 0.00 H new ATOM 0 HZ2 LYS A 452 17.513 8.293 6.802 1.00 0.00 H new ATOM 0 HZ3 LYS A 452 18.697 7.158 7.242 1.00 0.00 H new ATOM 448 N ASP A 453 12.346 1.438 5.150 1.00 0.00 N ATOM 449 CA ASP A 453 11.371 0.542 5.752 1.00 0.00 C ATOM 450 C ASP A 453 10.830 -0.409 4.688 1.00 0.00 C ATOM 451 O ASP A 453 10.570 -1.584 4.947 1.00 0.00 O ATOM 452 CB ASP A 453 10.225 1.352 6.361 1.00 0.00 C ATOM 453 CG ASP A 453 9.378 0.546 7.325 1.00 0.00 C ATOM 454 OD1 ASP A 453 9.774 -0.585 7.675 1.00 0.00 O ATOM 455 OD2 ASP A 453 8.323 1.051 7.758 1.00 0.00 O ATOM 0 H ASP A 453 12.276 1.505 4.135 1.00 0.00 H new ATOM 0 HA ASP A 453 11.851 -0.036 6.541 1.00 0.00 H new ATOM 0 HB2 ASP A 453 10.635 2.217 6.882 1.00 0.00 H new ATOM 0 HB3 ASP A 453 9.591 1.733 5.560 1.00 0.00 H new ATOM 460 N CYS A 454 10.642 0.130 3.490 1.00 0.00 N ATOM 461 CA CYS A 454 10.123 -0.624 2.356 1.00 0.00 C ATOM 462 C CYS A 454 11.186 -1.567 1.789 1.00 0.00 C ATOM 463 O CYS A 454 11.780 -1.295 0.746 1.00 0.00 O ATOM 464 CB CYS A 454 9.639 0.352 1.277 1.00 0.00 C ATOM 465 SG CYS A 454 8.661 -0.397 -0.065 1.00 0.00 S ATOM 0 H CYS A 454 10.846 1.106 3.277 1.00 0.00 H new ATOM 0 HA CYS A 454 9.286 -1.236 2.693 1.00 0.00 H new ATOM 0 HB2 CYS A 454 9.038 1.127 1.754 1.00 0.00 H new ATOM 0 HB3 CYS A 454 10.507 0.845 0.840 1.00 0.00 H new ATOM 470 N LYS A 455 11.455 -2.650 2.508 1.00 0.00 N ATOM 471 CA LYS A 455 12.443 -3.631 2.074 1.00 0.00 C ATOM 472 C LYS A 455 11.932 -4.360 0.837 1.00 0.00 C ATOM 473 O LYS A 455 10.756 -4.695 0.765 1.00 0.00 O ATOM 474 CB LYS A 455 12.736 -4.622 3.199 1.00 0.00 C ATOM 475 CG LYS A 455 13.300 -3.961 4.448 1.00 0.00 C ATOM 476 CD LYS A 455 13.544 -4.974 5.550 1.00 0.00 C ATOM 477 CE LYS A 455 14.076 -4.305 6.806 1.00 0.00 C ATOM 478 NZ LYS A 455 14.321 -5.285 7.894 1.00 0.00 N ATOM 0 H LYS A 455 11.003 -2.872 3.395 1.00 0.00 H new ATOM 0 HA LYS A 455 13.371 -3.117 1.823 1.00 0.00 H new ATOM 0 HB2 LYS A 455 11.818 -5.150 3.458 1.00 0.00 H new ATOM 0 HB3 LYS A 455 13.443 -5.370 2.841 1.00 0.00 H new ATOM 0 HG2 LYS A 455 14.234 -3.456 4.203 1.00 0.00 H new ATOM 0 HG3 LYS A 455 12.607 -3.197 4.801 1.00 0.00 H new ATOM 0 HD2 LYS A 455 12.615 -5.496 5.779 1.00 0.00 H new ATOM 0 HD3 LYS A 455 14.255 -5.725 5.206 1.00 0.00 H new ATOM 0 HE2 LYS A 455 15.003 -3.781 6.573 1.00 0.00 H new ATOM 0 HE3 LYS A 455 13.363 -3.554 7.147 1.00 0.00 H new ATOM 0 HZ1 LYS A 455 14.683 -4.789 8.733 1.00 0.00 H new ATOM 0 HZ2 LYS A 455 13.431 -5.767 8.134 1.00 0.00 H new ATOM 0 HZ3 LYS A 455 15.020 -5.987 7.578 1.00 0.00 H new ATOM 492 N SER A 456 12.788 -4.479 -0.171 1.00 0.00 N ATOM 493 CA SER A 456 12.391 -4.995 -1.484 1.00 0.00 C ATOM 494 C SER A 456 11.618 -6.324 -1.425 1.00 0.00 C ATOM 495 O SER A 456 10.565 -6.440 -2.057 1.00 0.00 O ATOM 496 CB SER A 456 13.623 -5.134 -2.388 1.00 0.00 C ATOM 497 OG SER A 456 14.350 -3.916 -2.458 1.00 0.00 O ATOM 0 H SER A 456 13.773 -4.223 -0.106 1.00 0.00 H new ATOM 0 HA SER A 456 11.698 -4.265 -1.902 1.00 0.00 H new ATOM 0 HB2 SER A 456 14.269 -5.925 -2.007 1.00 0.00 H new ATOM 0 HB3 SER A 456 13.311 -5.432 -3.389 1.00 0.00 H new ATOM 0 HG SER A 456 15.130 -4.034 -3.039 1.00 0.00 H new ATOM 503 N PRO A 457 12.111 -7.360 -0.709 1.00 0.00 N ATOM 504 CA PRO A 457 11.413 -8.651 -0.632 1.00 0.00 C ATOM 505 C PRO A 457 10.034 -8.509 0.003 1.00 0.00 C ATOM 506 O PRO A 457 9.100 -9.249 -0.311 1.00 0.00 O ATOM 507 CB PRO A 457 12.322 -9.513 0.254 1.00 0.00 C ATOM 508 CG PRO A 457 13.185 -8.545 0.985 1.00 0.00 C ATOM 509 CD PRO A 457 13.369 -7.379 0.058 1.00 0.00 C ATOM 0 HA PRO A 457 11.242 -9.081 -1.619 1.00 0.00 H new ATOM 0 HB2 PRO A 457 11.737 -10.120 0.945 1.00 0.00 H new ATOM 0 HB3 PRO A 457 12.920 -10.199 -0.345 1.00 0.00 H new ATOM 0 HG2 PRO A 457 12.718 -8.232 1.919 1.00 0.00 H new ATOM 0 HG3 PRO A 457 14.144 -8.994 1.244 1.00 0.00 H new ATOM 0 HD2 PRO A 457 13.521 -6.449 0.606 1.00 0.00 H new ATOM 0 HD3 PRO A 457 14.235 -7.512 -0.591 1.00 0.00 H new ATOM 517 N ASP A 458 9.929 -7.558 0.914 1.00 0.00 N ATOM 518 CA ASP A 458 8.689 -7.308 1.632 1.00 0.00 C ATOM 519 C ASP A 458 7.746 -6.421 0.823 1.00 0.00 C ATOM 520 O ASP A 458 6.541 -6.673 0.771 1.00 0.00 O ATOM 521 CB ASP A 458 9.006 -6.657 2.981 1.00 0.00 C ATOM 522 CG ASP A 458 7.772 -6.364 3.815 1.00 0.00 C ATOM 523 OD1 ASP A 458 6.935 -7.274 3.993 1.00 0.00 O ATOM 524 OD2 ASP A 458 7.663 -5.233 4.341 1.00 0.00 O ATOM 0 H ASP A 458 10.696 -6.939 1.177 1.00 0.00 H new ATOM 0 HA ASP A 458 8.185 -8.260 1.795 1.00 0.00 H new ATOM 0 HB2 ASP A 458 9.669 -7.313 3.545 1.00 0.00 H new ATOM 0 HB3 ASP A 458 9.548 -5.727 2.809 1.00 0.00 H new ATOM 529 N CYS A 459 8.282 -5.366 0.222 1.00 0.00 N ATOM 530 CA CYS A 459 7.466 -4.387 -0.480 1.00 0.00 C ATOM 531 C CYS A 459 8.254 -3.762 -1.625 1.00 0.00 C ATOM 532 O CYS A 459 9.467 -3.578 -1.521 1.00 0.00 O ATOM 533 CB CYS A 459 7.031 -3.290 0.490 1.00 0.00 C ATOM 534 SG CYS A 459 6.104 -3.871 1.949 1.00 0.00 S ATOM 0 H CYS A 459 9.282 -5.167 0.208 1.00 0.00 H new ATOM 0 HA CYS A 459 6.588 -4.891 -0.885 1.00 0.00 H new ATOM 0 HB2 CYS A 459 7.918 -2.756 0.831 1.00 0.00 H new ATOM 0 HB3 CYS A 459 6.414 -2.572 -0.051 1.00 0.00 H new ATOM 539 N LYS A 460 7.576 -3.428 -2.713 1.00 0.00 N ATOM 540 CA LYS A 460 8.249 -2.806 -3.842 1.00 0.00 C ATOM 541 C LYS A 460 8.322 -1.296 -3.660 1.00 0.00 C ATOM 542 O LYS A 460 7.296 -0.628 -3.501 1.00 0.00 O ATOM 543 CB LYS A 460 7.538 -3.125 -5.157 1.00 0.00 C ATOM 544 CG LYS A 460 8.353 -2.731 -6.381 1.00 0.00 C ATOM 545 CD LYS A 460 7.518 -1.988 -7.412 1.00 0.00 C ATOM 546 CE LYS A 460 6.420 -2.863 -7.992 1.00 0.00 C ATOM 547 NZ LYS A 460 5.698 -2.184 -9.100 1.00 0.00 N ATOM 0 H LYS A 460 6.574 -3.575 -2.837 1.00 0.00 H new ATOM 0 HA LYS A 460 9.259 -3.214 -3.883 1.00 0.00 H new ATOM 0 HB2 LYS A 460 7.323 -4.193 -5.198 1.00 0.00 H new ATOM 0 HB3 LYS A 460 6.580 -2.606 -5.182 1.00 0.00 H new ATOM 0 HG2 LYS A 460 9.189 -2.103 -6.072 1.00 0.00 H new ATOM 0 HG3 LYS A 460 8.778 -3.626 -6.836 1.00 0.00 H new ATOM 0 HD2 LYS A 460 7.073 -1.106 -6.951 1.00 0.00 H new ATOM 0 HD3 LYS A 460 8.164 -1.636 -8.216 1.00 0.00 H new ATOM 0 HE2 LYS A 460 6.853 -3.794 -8.357 1.00 0.00 H new ATOM 0 HE3 LYS A 460 5.713 -3.127 -7.206 1.00 0.00 H new ATOM 0 HZ1 LYS A 460 4.683 -2.142 -8.878 1.00 0.00 H new ATOM 0 HZ2 LYS A 460 6.068 -1.219 -9.215 1.00 0.00 H new ATOM 0 HZ3 LYS A 460 5.838 -2.716 -9.983 1.00 0.00 H new ATOM 561 N TRP A 461 9.518 -0.755 -3.799 1.00 0.00 N ATOM 562 CA TRP A 461 9.710 0.683 -3.777 1.00 0.00 C ATOM 563 C TRP A 461 9.741 1.203 -5.208 1.00 0.00 C ATOM 564 O TRP A 461 10.655 0.890 -5.973 1.00 0.00 O ATOM 565 CB TRP A 461 11.013 1.033 -3.058 1.00 0.00 C ATOM 566 CG TRP A 461 11.180 2.492 -2.749 1.00 0.00 C ATOM 567 CD1 TRP A 461 12.045 3.358 -3.344 1.00 0.00 C ATOM 568 CD2 TRP A 461 10.484 3.244 -1.751 1.00 0.00 C ATOM 569 NE1 TRP A 461 11.931 4.604 -2.773 1.00 0.00 N ATOM 570 CE2 TRP A 461 10.977 4.560 -1.793 1.00 0.00 C ATOM 571 CE3 TRP A 461 9.487 2.935 -0.832 1.00 0.00 C ATOM 572 CZ2 TRP A 461 10.506 5.558 -0.938 1.00 0.00 C ATOM 573 CZ3 TRP A 461 9.021 3.922 0.008 1.00 0.00 C ATOM 574 CH2 TRP A 461 9.528 5.220 -0.051 1.00 0.00 C ATOM 0 H TRP A 461 10.375 -1.293 -3.929 1.00 0.00 H new ATOM 0 HA TRP A 461 8.886 1.151 -3.238 1.00 0.00 H new ATOM 0 HB2 TRP A 461 11.062 0.469 -2.126 1.00 0.00 H new ATOM 0 HB3 TRP A 461 11.852 0.706 -3.673 1.00 0.00 H new ATOM 0 HD1 TRP A 461 12.722 3.104 -4.147 1.00 0.00 H new ATOM 0 HE1 TRP A 461 12.471 5.428 -3.037 1.00 0.00 H new ATOM 0 HE3 TRP A 461 9.084 1.935 -0.778 1.00 0.00 H new ATOM 0 HZ2 TRP A 461 10.902 6.562 -0.978 1.00 0.00 H new ATOM 0 HZ3 TRP A 461 8.249 3.687 0.725 1.00 0.00 H new ATOM 0 HH2 TRP A 461 9.138 5.972 0.619 1.00 0.00 H new ATOM 585 N GLU A 462 8.715 1.947 -5.585 1.00 0.00 N ATOM 586 CA GLU A 462 8.583 2.442 -6.948 1.00 0.00 C ATOM 587 C GLU A 462 9.403 3.718 -7.149 1.00 0.00 C ATOM 588 O GLU A 462 8.918 4.702 -7.712 1.00 0.00 O ATOM 589 CB GLU A 462 7.103 2.697 -7.266 1.00 0.00 C ATOM 590 CG GLU A 462 6.789 2.776 -8.752 1.00 0.00 C ATOM 591 CD GLU A 462 7.009 1.460 -9.468 1.00 0.00 C ATOM 592 OE1 GLU A 462 6.295 0.480 -9.164 1.00 0.00 O ATOM 593 OE2 GLU A 462 7.888 1.401 -10.353 1.00 0.00 O ATOM 0 H GLU A 462 7.956 2.224 -4.963 1.00 0.00 H new ATOM 0 HA GLU A 462 8.969 1.686 -7.632 1.00 0.00 H new ATOM 0 HB2 GLU A 462 6.505 1.901 -6.822 1.00 0.00 H new ATOM 0 HB3 GLU A 462 6.796 3.629 -6.791 1.00 0.00 H new ATOM 0 HG2 GLU A 462 5.753 3.088 -8.884 1.00 0.00 H new ATOM 0 HG3 GLU A 462 7.413 3.543 -9.211 1.00 0.00 H new ATOM 600 N GLY A 463 10.652 3.687 -6.693 1.00 0.00 N ATOM 601 CA GLY A 463 11.541 4.828 -6.840 1.00 0.00 C ATOM 602 C GLY A 463 10.989 6.085 -6.200 1.00 0.00 C ATOM 603 O GLY A 463 11.122 7.179 -6.748 1.00 0.00 O ATOM 0 H GLY A 463 11.068 2.885 -6.220 1.00 0.00 H new ATOM 0 HA2 GLY A 463 12.506 4.591 -6.393 1.00 0.00 H new ATOM 0 HA3 GLY A 463 11.717 5.012 -7.900 1.00 0.00 H new ATOM 607 N GLY A 464 10.343 5.927 -5.053 1.00 0.00 N ATOM 608 CA GLY A 464 9.764 7.064 -4.367 1.00 0.00 C ATOM 609 C GLY A 464 8.573 6.674 -3.520 1.00 0.00 C ATOM 610 O GLY A 464 8.349 7.241 -2.450 1.00 0.00 O ATOM 0 H GLY A 464 10.210 5.031 -4.585 1.00 0.00 H new ATOM 0 HA2 GLY A 464 10.521 7.529 -3.735 1.00 0.00 H new ATOM 0 HA3 GLY A 464 9.458 7.811 -5.099 1.00 0.00 H new ATOM 614 N THR A 465 7.784 5.741 -4.030 1.00 0.00 N ATOM 615 CA THR A 465 6.574 5.307 -3.356 1.00 0.00 C ATOM 616 C THR A 465 6.592 3.800 -3.103 1.00 0.00 C ATOM 617 O THR A 465 6.806 3.015 -4.025 1.00 0.00 O ATOM 618 CB THR A 465 5.342 5.661 -4.198 1.00 0.00 C ATOM 619 OG1 THR A 465 5.394 7.044 -4.574 1.00 0.00 O ATOM 620 CG2 THR A 465 4.056 5.381 -3.438 1.00 0.00 C ATOM 0 H THR A 465 7.964 5.268 -4.916 1.00 0.00 H new ATOM 0 HA THR A 465 6.526 5.823 -2.397 1.00 0.00 H new ATOM 0 HB THR A 465 5.349 5.037 -5.092 1.00 0.00 H new ATOM 0 HG1 THR A 465 4.606 7.266 -5.113 1.00 0.00 H new ATOM 0 HG21 THR A 465 3.201 5.642 -4.061 1.00 0.00 H new ATOM 0 HG22 THR A 465 4.008 4.323 -3.181 1.00 0.00 H new ATOM 0 HG23 THR A 465 4.035 5.977 -2.526 1.00 0.00 H new ATOM 628 N CYS A 466 6.329 3.400 -1.866 1.00 0.00 N ATOM 629 CA CYS A 466 6.245 1.988 -1.522 1.00 0.00 C ATOM 630 C CYS A 466 4.867 1.457 -1.882 1.00 0.00 C ATOM 631 O CYS A 466 3.858 2.132 -1.661 1.00 0.00 O ATOM 632 CB CYS A 466 6.510 1.767 -0.031 1.00 0.00 C ATOM 633 SG CYS A 466 6.737 0.018 0.438 1.00 0.00 S ATOM 0 H CYS A 466 6.170 4.035 -1.084 1.00 0.00 H new ATOM 0 HA CYS A 466 7.007 1.451 -2.087 1.00 0.00 H new ATOM 0 HB2 CYS A 466 7.401 2.327 0.255 1.00 0.00 H new ATOM 0 HB3 CYS A 466 5.678 2.179 0.539 1.00 0.00 H new ATOM 638 N LYS A 467 4.825 0.265 -2.447 1.00 0.00 N ATOM 639 CA LYS A 467 3.567 -0.340 -2.841 1.00 0.00 C ATOM 640 C LYS A 467 3.585 -1.836 -2.582 1.00 0.00 C ATOM 641 O LYS A 467 4.621 -2.491 -2.714 1.00 0.00 O ATOM 642 CB LYS A 467 3.267 -0.060 -4.314 1.00 0.00 C ATOM 643 CG LYS A 467 4.430 -0.354 -5.249 1.00 0.00 C ATOM 644 CD LYS A 467 4.054 -0.176 -6.716 1.00 0.00 C ATOM 645 CE LYS A 467 3.553 1.233 -7.022 1.00 0.00 C ATOM 646 NZ LYS A 467 2.085 1.370 -6.808 1.00 0.00 N ATOM 0 H LYS A 467 5.649 -0.304 -2.643 1.00 0.00 H new ATOM 0 HA LYS A 467 2.776 0.106 -2.238 1.00 0.00 H new ATOM 0 HB2 LYS A 467 2.409 -0.658 -4.619 1.00 0.00 H new ATOM 0 HB3 LYS A 467 2.982 0.986 -4.424 1.00 0.00 H new ATOM 0 HG2 LYS A 467 5.263 0.306 -5.007 1.00 0.00 H new ATOM 0 HG3 LYS A 467 4.775 -1.375 -5.086 1.00 0.00 H new ATOM 0 HD2 LYS A 467 4.921 -0.394 -7.339 1.00 0.00 H new ATOM 0 HD3 LYS A 467 3.282 -0.899 -6.981 1.00 0.00 H new ATOM 0 HE2 LYS A 467 4.078 1.948 -6.389 1.00 0.00 H new ATOM 0 HE3 LYS A 467 3.792 1.485 -8.055 1.00 0.00 H new ATOM 0 HZ1 LYS A 467 1.640 1.729 -7.676 1.00 0.00 H new ATOM 0 HZ2 LYS A 467 1.681 0.442 -6.570 1.00 0.00 H new ATOM 0 HZ3 LYS A 467 1.908 2.035 -6.028 1.00 0.00 H new ATOM 660 N ASP A 468 2.451 -2.343 -2.133 1.00 0.00 N ATOM 661 CA ASP A 468 2.312 -3.750 -1.805 1.00 0.00 C ATOM 662 C ASP A 468 2.362 -4.586 -3.072 1.00 0.00 C ATOM 663 O ASP A 468 1.865 -4.110 -4.117 1.00 0.00 O ATOM 664 CB ASP A 468 0.989 -4.011 -1.080 1.00 0.00 C ATOM 665 CG ASP A 468 0.821 -3.204 0.193 1.00 0.00 C ATOM 666 OD1 ASP A 468 0.778 -1.957 0.117 1.00 0.00 O ATOM 667 OD2 ASP A 468 0.710 -3.815 1.280 1.00 0.00 O ATOM 668 OXT ASP A 468 2.894 -5.715 -3.021 1.00 0.00 O ATOM 0 H ASP A 468 1.604 -1.794 -1.986 1.00 0.00 H new ATOM 0 HA ASP A 468 3.136 -4.028 -1.148 1.00 0.00 H new ATOM 0 HB2 ASP A 468 0.164 -3.784 -1.755 1.00 0.00 H new ATOM 0 HB3 ASP A 468 0.920 -5.072 -0.839 1.00 0.00 H new TER 673 ASP A 468