USER MOD reduce.3.24.130724 H: found=0, std=0, add=483, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 482 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 NoAdj-H: A 24 HIS HE2 : A 24 HIS NE2 : A1062 ZNZN :(H bumps) USER MOD NoAdj-H: A 30 HIS HE2 : A 30 HIS NE2 : A1062 ZNZN :(H bumps) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 TYR OH : rot 30:sc=-0.00576 USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.0644 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HD1:sc= -1.98 X(o=-2,f=-1.9) USER MOD Single : A 17 SER OG : rot 180:sc= -1.4! USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 71:sc= 0.774 USER MOD Single : A 25 CYS SG : rot 152:sc= 0.0634 USER MOD Single : A 26 SER OG : rot 56:sc= 1.24 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 ASN : amide:sc= -0.123 K(o=-0.12,f=-1.8!) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 TYR OH : rot 180:sc= -0.335 USER MOD Single : A 39 GLN : amide:sc= -0.199 K(o=-0.2,f=-1.5) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 MET CE :methyl 167:sc= -6.17! (180deg=-6.96!) USER MOD Single : A 45 GLN : amide:sc= -0.298 K(o=-0.3,f=-1.6!) USER MOD Single : A 47 GLN : amide:sc= 0 X(o=0,f=-0.011) USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 THR OG1 : rot -107:sc= -1.12! USER MOD Single : A 58 GLN : amide:sc= -0.122 K(o=-0.12,f=-1.4!) USER MOD Single : A 59 GLN : amide:sc= -0.233 K(o=-0.23,f=-1.7!) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 1.760 11.478 -14.644 1.00 0.00 N ATOM 2 CA MET A 1 1.091 10.453 -13.791 1.00 0.00 C ATOM 3 C MET A 1 -0.391 10.813 -13.595 1.00 0.00 C ATOM 4 O MET A 1 -0.740 11.454 -12.623 1.00 0.00 O ATOM 5 CB MET A 1 1.837 10.501 -12.457 1.00 0.00 C ATOM 6 CG MET A 1 3.040 9.557 -12.509 1.00 0.00 C ATOM 7 SD MET A 1 3.814 9.474 -10.876 1.00 0.00 S ATOM 8 CE MET A 1 4.102 7.688 -10.851 1.00 0.00 C ATOM 0 H1 MET A 1 2.761 11.225 -14.770 1.00 0.00 H new ATOM 0 H2 MET A 1 1.293 11.516 -15.572 1.00 0.00 H new ATOM 0 H3 MET A 1 1.693 12.409 -14.185 1.00 0.00 H new ATOM 0 HA MET A 1 1.120 9.459 -14.238 1.00 0.00 H new ATOM 0 HB2 MET A 1 2.169 11.519 -12.250 1.00 0.00 H new ATOM 0 HB3 MET A 1 1.170 10.212 -11.645 1.00 0.00 H new ATOM 0 HG2 MET A 1 2.722 8.563 -12.823 1.00 0.00 H new ATOM 0 HG3 MET A 1 3.761 9.909 -13.247 1.00 0.00 H new ATOM 0 HE1 MET A 1 4.582 7.410 -9.913 1.00 0.00 H new ATOM 0 HE2 MET A 1 3.150 7.165 -10.940 1.00 0.00 H new ATOM 0 HE3 MET A 1 4.747 7.412 -11.685 1.00 0.00 H new ATOM 20 N PRO A 2 -1.225 10.390 -14.523 1.00 0.00 N ATOM 21 CA PRO A 2 -2.676 10.689 -14.419 1.00 0.00 C ATOM 22 C PRO A 2 -3.328 9.815 -13.336 1.00 0.00 C ATOM 23 O PRO A 2 -3.220 8.605 -13.370 1.00 0.00 O ATOM 24 CB PRO A 2 -3.219 10.332 -15.800 1.00 0.00 C ATOM 25 CG PRO A 2 -2.258 9.325 -16.348 1.00 0.00 C ATOM 26 CD PRO A 2 -0.912 9.612 -15.734 1.00 0.00 C ATOM 0 HA PRO A 2 -2.879 11.723 -14.141 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -4.226 9.920 -15.733 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -3.276 11.212 -16.441 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -2.583 8.313 -16.107 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -2.207 9.393 -17.435 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -0.381 8.692 -15.490 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -0.275 10.176 -16.416 1.00 0.00 H new ATOM 34 N LYS A 3 -4.007 10.417 -12.375 1.00 0.00 N ATOM 35 CA LYS A 3 -4.668 9.623 -11.285 1.00 0.00 C ATOM 36 C LYS A 3 -3.643 8.732 -10.562 1.00 0.00 C ATOM 37 O LYS A 3 -2.527 8.567 -11.015 1.00 0.00 O ATOM 38 CB LYS A 3 -5.737 8.764 -11.975 1.00 0.00 C ATOM 39 CG LYS A 3 -6.726 9.667 -12.717 1.00 0.00 C ATOM 40 CD LYS A 3 -7.784 8.805 -13.408 1.00 0.00 C ATOM 41 CE LYS A 3 -8.714 9.697 -14.233 1.00 0.00 C ATOM 42 NZ LYS A 3 -8.943 8.946 -15.500 1.00 0.00 N ATOM 0 H LYS A 3 -4.129 11.427 -12.303 1.00 0.00 H new ATOM 0 HA LYS A 3 -5.107 10.276 -10.530 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -5.266 8.073 -12.674 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -6.265 8.160 -11.236 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -7.202 10.355 -12.018 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -6.199 10.274 -13.453 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -7.304 8.069 -14.052 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -8.359 8.252 -12.665 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -9.652 9.882 -13.709 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -8.260 10.669 -14.427 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -9.573 9.495 -16.120 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -8.034 8.791 -15.981 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -9.382 8.028 -15.285 1.00 0.00 H new ATOM 56 N PHE A 4 -4.012 8.158 -9.434 1.00 0.00 N ATOM 57 CA PHE A 4 -3.056 7.285 -8.689 1.00 0.00 C ATOM 58 C PHE A 4 -3.685 5.898 -8.455 1.00 0.00 C ATOM 59 O PHE A 4 -4.886 5.736 -8.565 1.00 0.00 O ATOM 60 CB PHE A 4 -2.807 8.014 -7.364 1.00 0.00 C ATOM 61 CG PHE A 4 -1.866 7.206 -6.501 1.00 0.00 C ATOM 62 CD1 PHE A 4 -0.517 7.088 -6.856 1.00 0.00 C ATOM 63 CD2 PHE A 4 -2.345 6.574 -5.348 1.00 0.00 C ATOM 64 CE1 PHE A 4 0.352 6.337 -6.056 1.00 0.00 C ATOM 65 CE2 PHE A 4 -1.476 5.823 -4.549 1.00 0.00 C ATOM 66 CZ PHE A 4 -0.127 5.705 -4.902 1.00 0.00 C ATOM 0 H PHE A 4 -4.931 8.260 -9.004 1.00 0.00 H new ATOM 0 HA PHE A 4 -2.126 7.117 -9.232 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -2.383 9.000 -7.555 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -3.751 8.169 -6.841 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -0.147 7.576 -7.746 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -3.386 6.666 -5.075 1.00 0.00 H new ATOM 0 HE1 PHE A 4 1.393 6.245 -6.329 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -1.846 5.334 -3.660 1.00 0.00 H new ATOM 0 HZ PHE A 4 0.544 5.127 -4.285 1.00 0.00 H new ATOM 76 N TYR A 5 -2.886 4.897 -8.142 1.00 0.00 N ATOM 77 CA TYR A 5 -3.448 3.531 -7.914 1.00 0.00 C ATOM 78 C TYR A 5 -2.748 2.854 -6.722 1.00 0.00 C ATOM 79 O TYR A 5 -1.533 2.848 -6.639 1.00 0.00 O ATOM 80 CB TYR A 5 -3.157 2.774 -9.217 1.00 0.00 C ATOM 81 CG TYR A 5 -3.639 1.341 -9.111 1.00 0.00 C ATOM 82 CD1 TYR A 5 -4.950 1.070 -8.704 1.00 0.00 C ATOM 83 CD2 TYR A 5 -2.771 0.288 -9.422 1.00 0.00 C ATOM 84 CE1 TYR A 5 -5.394 -0.255 -8.609 1.00 0.00 C ATOM 85 CE2 TYR A 5 -3.215 -1.037 -9.327 1.00 0.00 C ATOM 86 CZ TYR A 5 -4.527 -1.308 -8.920 1.00 0.00 C ATOM 87 OH TYR A 5 -4.964 -2.613 -8.826 1.00 0.00 O ATOM 0 H TYR A 5 -1.874 4.972 -8.036 1.00 0.00 H new ATOM 0 HA TYR A 5 -4.512 3.551 -7.677 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -3.651 3.270 -10.052 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -2.087 2.791 -9.424 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -5.620 1.882 -8.463 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -1.759 0.497 -9.735 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -6.406 -0.464 -8.296 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -2.545 -1.850 -9.568 1.00 0.00 H new ATOM 0 HH TYR A 5 -4.237 -3.220 -9.078 1.00 0.00 H new ATOM 97 N CYS A 6 -3.499 2.273 -5.805 1.00 0.00 N ATOM 98 CA CYS A 6 -2.860 1.591 -4.638 1.00 0.00 C ATOM 99 C CYS A 6 -3.101 0.077 -4.719 1.00 0.00 C ATOM 100 O CYS A 6 -4.082 -0.421 -4.200 1.00 0.00 O ATOM 101 CB CYS A 6 -3.540 2.171 -3.392 1.00 0.00 C ATOM 102 SG CYS A 6 -2.620 1.660 -1.919 1.00 0.00 S ATOM 0 H CYS A 6 -4.519 2.245 -5.820 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.782 1.750 -4.616 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -3.574 3.259 -3.455 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.571 1.823 -3.330 1.00 0.00 H new ATOM 107 N ASP A 7 -2.218 -0.668 -5.365 1.00 0.00 N ATOM 108 CA ASP A 7 -2.425 -2.166 -5.463 1.00 0.00 C ATOM 109 C ASP A 7 -2.684 -2.767 -4.066 1.00 0.00 C ATOM 110 O ASP A 7 -3.473 -3.682 -3.922 1.00 0.00 O ATOM 111 CB ASP A 7 -1.136 -2.755 -6.065 1.00 0.00 C ATOM 112 CG ASP A 7 0.064 -2.378 -5.194 1.00 0.00 C ATOM 113 OD1 ASP A 7 0.366 -1.198 -5.113 1.00 0.00 O ATOM 114 OD2 ASP A 7 0.661 -3.276 -4.622 1.00 0.00 O ATOM 0 H ASP A 7 -1.378 -0.313 -5.821 1.00 0.00 H new ATOM 0 HA ASP A 7 -3.290 -2.398 -6.085 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -1.219 -3.840 -6.135 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -0.993 -2.380 -7.078 1.00 0.00 H new ATOM 119 N TYR A 8 -2.043 -2.250 -3.034 1.00 0.00 N ATOM 120 CA TYR A 8 -2.290 -2.798 -1.652 1.00 0.00 C ATOM 121 C TYR A 8 -3.777 -2.641 -1.279 1.00 0.00 C ATOM 122 O TYR A 8 -4.318 -3.445 -0.543 1.00 0.00 O ATOM 123 CB TYR A 8 -1.418 -1.976 -0.685 1.00 0.00 C ATOM 124 CG TYR A 8 0.040 -2.174 -1.025 1.00 0.00 C ATOM 125 CD1 TYR A 8 0.755 -1.157 -1.670 1.00 0.00 C ATOM 126 CD2 TYR A 8 0.677 -3.374 -0.693 1.00 0.00 C ATOM 127 CE1 TYR A 8 2.106 -1.342 -1.984 1.00 0.00 C ATOM 128 CE2 TYR A 8 2.029 -3.559 -1.006 1.00 0.00 C ATOM 129 CZ TYR A 8 2.743 -2.544 -1.653 1.00 0.00 C ATOM 130 OH TYR A 8 4.076 -2.728 -1.962 1.00 0.00 O ATOM 0 H TYR A 8 -1.370 -1.485 -3.087 1.00 0.00 H new ATOM 0 HA TYR A 8 -2.041 -3.858 -1.602 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -1.678 -0.920 -0.754 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -1.607 -2.285 0.343 1.00 0.00 H new ATOM 0 HD1 TYR A 8 0.264 -0.230 -1.925 1.00 0.00 H new ATOM 0 HD2 TYR A 8 0.126 -4.158 -0.195 1.00 0.00 H new ATOM 0 HE1 TYR A 8 2.657 -0.558 -2.482 1.00 0.00 H new ATOM 0 HE2 TYR A 8 2.521 -4.485 -0.748 1.00 0.00 H new ATOM 0 HH TYR A 8 4.537 -1.863 -1.948 1.00 0.00 H new ATOM 140 N CYS A 9 -4.448 -1.616 -1.776 1.00 0.00 N ATOM 141 CA CYS A 9 -5.900 -1.431 -1.435 1.00 0.00 C ATOM 142 C CYS A 9 -6.834 -1.946 -2.554 1.00 0.00 C ATOM 143 O CYS A 9 -8.041 -1.863 -2.423 1.00 0.00 O ATOM 144 CB CYS A 9 -6.082 0.081 -1.259 1.00 0.00 C ATOM 145 SG CYS A 9 -5.466 0.575 0.365 1.00 0.00 S ATOM 0 H CYS A 9 -4.054 -0.908 -2.396 1.00 0.00 H new ATOM 0 HA CYS A 9 -6.160 -1.998 -0.541 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -5.545 0.616 -2.042 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -7.135 0.345 -1.356 1.00 0.00 H new ATOM 150 N ASP A 10 -6.314 -2.473 -3.656 1.00 0.00 N ATOM 151 CA ASP A 10 -7.209 -2.973 -4.754 1.00 0.00 C ATOM 152 C ASP A 10 -8.214 -1.883 -5.175 1.00 0.00 C ATOM 153 O ASP A 10 -9.362 -2.174 -5.458 1.00 0.00 O ATOM 154 CB ASP A 10 -7.942 -4.182 -4.163 1.00 0.00 C ATOM 155 CG ASP A 10 -7.062 -5.426 -4.294 1.00 0.00 C ATOM 156 OD1 ASP A 10 -7.575 -6.450 -4.715 1.00 0.00 O ATOM 157 OD2 ASP A 10 -5.888 -5.335 -3.972 1.00 0.00 O ATOM 0 H ASP A 10 -5.315 -2.574 -3.834 1.00 0.00 H new ATOM 0 HA ASP A 10 -6.643 -3.239 -5.647 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -8.179 -4.000 -3.115 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -8.888 -4.336 -4.682 1.00 0.00 H new ATOM 162 N THR A 11 -7.795 -0.635 -5.220 1.00 0.00 N ATOM 163 CA THR A 11 -8.730 0.459 -5.626 1.00 0.00 C ATOM 164 C THR A 11 -7.986 1.497 -6.479 1.00 0.00 C ATOM 165 O THR A 11 -6.775 1.450 -6.594 1.00 0.00 O ATOM 166 CB THR A 11 -9.222 1.082 -4.312 1.00 0.00 C ATOM 167 OG1 THR A 11 -10.111 2.150 -4.606 1.00 0.00 O ATOM 168 CG2 THR A 11 -8.035 1.613 -3.504 1.00 0.00 C ATOM 0 H THR A 11 -6.848 -0.332 -4.993 1.00 0.00 H new ATOM 0 HA THR A 11 -9.561 0.091 -6.228 1.00 0.00 H new ATOM 0 HB THR A 11 -9.737 0.322 -3.725 1.00 0.00 H new ATOM 0 HG1 THR A 11 -10.429 2.550 -3.770 1.00 0.00 H new ATOM 0 HG21 THR A 11 -8.395 2.053 -2.574 1.00 0.00 H new ATOM 0 HG22 THR A 11 -7.353 0.793 -3.277 1.00 0.00 H new ATOM 0 HG23 THR A 11 -7.510 2.372 -4.084 1.00 0.00 H new ATOM 176 N TYR A 12 -8.693 2.429 -7.083 1.00 0.00 N ATOM 177 CA TYR A 12 -8.009 3.453 -7.926 1.00 0.00 C ATOM 178 C TYR A 12 -8.301 4.869 -7.407 1.00 0.00 C ATOM 179 O TYR A 12 -9.400 5.158 -6.972 1.00 0.00 O ATOM 180 CB TYR A 12 -8.592 3.264 -9.323 1.00 0.00 C ATOM 181 CG TYR A 12 -7.662 3.872 -10.346 1.00 0.00 C ATOM 182 CD1 TYR A 12 -7.903 5.161 -10.837 1.00 0.00 C ATOM 183 CD2 TYR A 12 -6.558 3.145 -10.803 1.00 0.00 C ATOM 184 CE1 TYR A 12 -7.037 5.721 -11.784 1.00 0.00 C ATOM 185 CE2 TYR A 12 -5.693 3.704 -11.749 1.00 0.00 C ATOM 186 CZ TYR A 12 -5.932 4.993 -12.240 1.00 0.00 C ATOM 187 OH TYR A 12 -5.079 5.546 -13.174 1.00 0.00 O ATOM 0 H TYR A 12 -9.707 2.520 -7.026 1.00 0.00 H new ATOM 0 HA TYR A 12 -6.925 3.336 -7.912 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -8.732 2.203 -9.529 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -9.574 3.733 -9.385 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -8.756 5.723 -10.486 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -6.373 2.150 -10.425 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -7.222 6.715 -12.163 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -4.841 3.141 -12.101 1.00 0.00 H new ATOM 0 HH TYR A 12 -4.364 4.909 -13.381 1.00 0.00 H new ATOM 197 N LEU A 13 -7.331 5.761 -7.463 1.00 0.00 N ATOM 198 CA LEU A 13 -7.572 7.160 -6.984 1.00 0.00 C ATOM 199 C LEU A 13 -7.771 8.087 -8.194 1.00 0.00 C ATOM 200 O LEU A 13 -7.326 7.781 -9.285 1.00 0.00 O ATOM 201 CB LEU A 13 -6.313 7.554 -6.199 1.00 0.00 C ATOM 202 CG LEU A 13 -6.380 6.969 -4.786 1.00 0.00 C ATOM 203 CD1 LEU A 13 -5.697 5.600 -4.767 1.00 0.00 C ATOM 204 CD2 LEU A 13 -5.665 7.908 -3.809 1.00 0.00 C ATOM 0 H LEU A 13 -6.392 5.579 -7.817 1.00 0.00 H new ATOM 0 HA LEU A 13 -8.463 7.237 -6.361 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -5.424 7.188 -6.712 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -6.229 8.640 -6.150 1.00 0.00 H new ATOM 0 HG LEU A 13 -7.423 6.860 -4.488 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -5.745 5.184 -3.761 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -6.205 4.930 -5.461 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.654 5.709 -5.065 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -5.713 7.491 -2.803 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.622 8.018 -4.107 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -6.151 8.884 -3.821 1.00 0.00 H new ATOM 216 N THR A 14 -8.438 9.210 -8.021 1.00 0.00 N ATOM 217 CA THR A 14 -8.656 10.132 -9.190 1.00 0.00 C ATOM 218 C THR A 14 -7.639 11.291 -9.196 1.00 0.00 C ATOM 219 O THR A 14 -7.274 11.778 -10.251 1.00 0.00 O ATOM 220 CB THR A 14 -10.104 10.654 -9.065 1.00 0.00 C ATOM 221 OG1 THR A 14 -10.428 11.406 -10.226 1.00 0.00 O ATOM 222 CG2 THR A 14 -10.267 11.545 -7.826 1.00 0.00 C ATOM 0 H THR A 14 -8.835 9.524 -7.136 1.00 0.00 H new ATOM 0 HA THR A 14 -8.509 9.605 -10.133 1.00 0.00 H new ATOM 0 HB THR A 14 -10.772 9.799 -8.964 1.00 0.00 H new ATOM 0 HG1 THR A 14 -11.347 11.739 -10.154 1.00 0.00 H new ATOM 0 HG21 THR A 14 -11.297 11.898 -7.764 1.00 0.00 H new ATOM 0 HG22 THR A 14 -10.026 10.971 -6.931 1.00 0.00 H new ATOM 0 HG23 THR A 14 -9.595 12.400 -7.901 1.00 0.00 H new ATOM 230 N HIS A 15 -7.173 11.741 -8.047 1.00 0.00 N ATOM 231 CA HIS A 15 -6.184 12.864 -8.035 1.00 0.00 C ATOM 232 C HIS A 15 -4.812 12.356 -7.572 1.00 0.00 C ATOM 233 O HIS A 15 -4.697 11.749 -6.522 1.00 0.00 O ATOM 234 CB HIS A 15 -6.735 13.891 -7.039 1.00 0.00 C ATOM 235 CG HIS A 15 -8.094 14.361 -7.483 1.00 0.00 C ATOM 236 ND1 HIS A 15 -8.388 14.641 -8.808 1.00 0.00 N ATOM 237 CD2 HIS A 15 -9.250 14.608 -6.783 1.00 0.00 C ATOM 238 CE1 HIS A 15 -9.674 15.035 -8.865 1.00 0.00 C ATOM 239 NE2 HIS A 15 -10.246 15.032 -7.658 1.00 0.00 N ATOM 0 H HIS A 15 -7.434 11.380 -7.129 1.00 0.00 H new ATOM 0 HA HIS A 15 -6.051 13.297 -9.027 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -6.801 13.447 -6.046 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -6.054 14.739 -6.964 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -9.368 14.491 -5.716 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -10.181 15.319 -9.775 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -11.207 15.286 -7.427 1.00 0.00 H new ATOM 247 N ASP A 16 -3.768 12.603 -8.336 1.00 0.00 N ATOM 248 CA ASP A 16 -2.410 12.135 -7.920 1.00 0.00 C ATOM 249 C ASP A 16 -1.544 13.343 -7.531 1.00 0.00 C ATOM 250 O ASP A 16 -0.904 13.946 -8.371 1.00 0.00 O ATOM 251 CB ASP A 16 -1.832 11.421 -9.144 1.00 0.00 C ATOM 252 CG ASP A 16 -0.436 10.884 -8.817 1.00 0.00 C ATOM 253 OD1 ASP A 16 0.529 11.529 -9.193 1.00 0.00 O ATOM 254 OD2 ASP A 16 -0.355 9.837 -8.195 1.00 0.00 O ATOM 0 H ASP A 16 -3.801 13.105 -9.223 1.00 0.00 H new ATOM 0 HA ASP A 16 -2.445 11.472 -7.056 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -2.487 10.602 -9.442 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -1.779 12.110 -9.987 1.00 0.00 H new ATOM 259 N SER A 17 -1.527 13.704 -6.265 1.00 0.00 N ATOM 260 CA SER A 17 -0.712 14.875 -5.828 1.00 0.00 C ATOM 261 C SER A 17 0.048 14.527 -4.538 1.00 0.00 C ATOM 262 O SER A 17 -0.071 13.425 -4.040 1.00 0.00 O ATOM 263 CB SER A 17 -1.732 15.990 -5.579 1.00 0.00 C ATOM 264 OG SER A 17 -1.316 17.166 -6.259 1.00 0.00 O ATOM 0 H SER A 17 -2.044 13.235 -5.521 1.00 0.00 H new ATOM 0 HA SER A 17 0.035 15.170 -6.565 1.00 0.00 H new ATOM 0 HB2 SER A 17 -2.717 15.682 -5.929 1.00 0.00 H new ATOM 0 HB3 SER A 17 -1.821 16.186 -4.510 1.00 0.00 H new ATOM 0 HG SER A 17 -1.967 17.882 -6.103 1.00 0.00 H new ATOM 270 N PRO A 18 0.809 15.473 -4.029 1.00 0.00 N ATOM 271 CA PRO A 18 1.577 15.222 -2.785 1.00 0.00 C ATOM 272 C PRO A 18 0.645 15.158 -1.558 1.00 0.00 C ATOM 273 O PRO A 18 0.948 14.481 -0.593 1.00 0.00 O ATOM 274 CB PRO A 18 2.527 16.413 -2.697 1.00 0.00 C ATOM 275 CG PRO A 18 1.865 17.501 -3.478 1.00 0.00 C ATOM 276 CD PRO A 18 1.028 16.838 -4.542 1.00 0.00 C ATOM 0 HA PRO A 18 2.102 14.267 -2.800 1.00 0.00 H new ATOM 0 HB2 PRO A 18 2.687 16.713 -1.661 1.00 0.00 H new ATOM 0 HB3 PRO A 18 3.504 16.169 -3.113 1.00 0.00 H new ATOM 0 HG2 PRO A 18 1.244 18.118 -2.829 1.00 0.00 H new ATOM 0 HG3 PRO A 18 2.608 18.159 -3.928 1.00 0.00 H new ATOM 0 HD2 PRO A 18 0.085 17.363 -4.692 1.00 0.00 H new ATOM 0 HD3 PRO A 18 1.542 16.825 -5.503 1.00 0.00 H new ATOM 284 N SER A 19 -0.487 15.842 -1.579 1.00 0.00 N ATOM 285 CA SER A 19 -1.411 15.783 -0.394 1.00 0.00 C ATOM 286 C SER A 19 -2.423 14.641 -0.571 1.00 0.00 C ATOM 287 O SER A 19 -2.687 13.901 0.357 1.00 0.00 O ATOM 288 CB SER A 19 -2.131 17.137 -0.342 1.00 0.00 C ATOM 289 OG SER A 19 -2.265 17.545 1.012 1.00 0.00 O ATOM 0 H SER A 19 -0.803 16.427 -2.352 1.00 0.00 H new ATOM 0 HA SER A 19 -0.865 15.594 0.530 1.00 0.00 H new ATOM 0 HB2 SER A 19 -1.569 17.883 -0.905 1.00 0.00 H new ATOM 0 HB3 SER A 19 -3.113 17.058 -0.809 1.00 0.00 H new ATOM 0 HG SER A 19 -2.723 18.411 1.049 1.00 0.00 H new ATOM 295 N VAL A 20 -2.993 14.482 -1.753 1.00 0.00 N ATOM 296 CA VAL A 20 -3.989 13.365 -1.957 1.00 0.00 C ATOM 297 C VAL A 20 -3.321 12.009 -1.663 1.00 0.00 C ATOM 298 O VAL A 20 -3.821 11.233 -0.869 1.00 0.00 O ATOM 299 CB VAL A 20 -4.442 13.437 -3.429 1.00 0.00 C ATOM 300 CG1 VAL A 20 -5.407 12.284 -3.742 1.00 0.00 C ATOM 301 CG2 VAL A 20 -5.148 14.775 -3.674 1.00 0.00 C ATOM 0 H VAL A 20 -2.816 15.065 -2.571 1.00 0.00 H new ATOM 0 HA VAL A 20 -4.842 13.466 -1.286 1.00 0.00 H new ATOM 0 HB VAL A 20 -3.570 13.354 -4.077 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -5.721 12.345 -4.784 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -4.905 11.332 -3.569 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -6.281 12.356 -3.095 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -5.470 14.831 -4.714 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -6.016 14.853 -3.020 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -4.460 15.594 -3.463 1.00 0.00 H new ATOM 311 N ARG A 21 -2.195 11.714 -2.288 1.00 0.00 N ATOM 312 CA ARG A 21 -1.516 10.392 -2.016 1.00 0.00 C ATOM 313 C ARG A 21 -1.223 10.262 -0.514 1.00 0.00 C ATOM 314 O ARG A 21 -1.567 9.268 0.101 1.00 0.00 O ATOM 315 CB ARG A 21 -0.202 10.389 -2.813 1.00 0.00 C ATOM 316 CG ARG A 21 -0.510 10.283 -4.308 1.00 0.00 C ATOM 317 CD ARG A 21 0.772 10.514 -5.111 1.00 0.00 C ATOM 318 NE ARG A 21 1.675 9.395 -4.723 1.00 0.00 N ATOM 319 CZ ARG A 21 2.558 9.566 -3.777 1.00 0.00 C ATOM 320 NH1 ARG A 21 3.360 10.594 -3.812 1.00 0.00 N ATOM 321 NH2 ARG A 21 2.635 8.710 -2.795 1.00 0.00 N ATOM 0 H ARG A 21 -1.724 12.318 -2.962 1.00 0.00 H new ATOM 0 HA ARG A 21 -2.149 9.555 -2.312 1.00 0.00 H new ATOM 0 HB2 ARG A 21 0.360 11.301 -2.611 1.00 0.00 H new ATOM 0 HB3 ARG A 21 0.423 9.553 -2.500 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -0.923 9.300 -4.536 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -1.264 11.018 -4.588 1.00 0.00 H new ATOM 0 HD2 ARG A 21 0.573 10.508 -6.183 1.00 0.00 H new ATOM 0 HD3 ARG A 21 1.217 11.481 -4.875 1.00 0.00 H new ATOM 0 HE ARG A 21 1.603 8.495 -5.197 1.00 0.00 H new ATOM 0 HH11 ARG A 21 3.297 11.264 -4.578 1.00 0.00 H new ATOM 0 HH12 ARG A 21 4.050 10.728 -3.073 1.00 0.00 H new ATOM 0 HH21 ARG A 21 2.005 7.908 -2.767 1.00 0.00 H new ATOM 0 HH22 ARG A 21 3.325 8.843 -2.055 1.00 0.00 H new ATOM 335 N LYS A 22 -0.612 11.263 0.093 1.00 0.00 N ATOM 336 CA LYS A 22 -0.337 11.173 1.572 1.00 0.00 C ATOM 337 C LYS A 22 -1.675 11.070 2.317 1.00 0.00 C ATOM 338 O LYS A 22 -1.812 10.292 3.242 1.00 0.00 O ATOM 339 CB LYS A 22 0.402 12.460 1.974 1.00 0.00 C ATOM 340 CG LYS A 22 1.881 12.341 1.598 1.00 0.00 C ATOM 341 CD LYS A 22 2.593 13.660 1.906 1.00 0.00 C ATOM 342 CE LYS A 22 4.099 13.415 2.016 1.00 0.00 C ATOM 343 NZ LYS A 22 4.633 14.617 2.717 1.00 0.00 N ATOM 0 H LYS A 22 -0.298 12.121 -0.361 1.00 0.00 H new ATOM 0 HA LYS A 22 0.267 10.300 1.819 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -0.043 13.319 1.472 1.00 0.00 H new ATOM 0 HB3 LYS A 22 0.301 12.630 3.046 1.00 0.00 H new ATOM 0 HG2 LYS A 22 2.344 11.527 2.155 1.00 0.00 H new ATOM 0 HG3 LYS A 22 1.980 12.100 0.540 1.00 0.00 H new ATOM 0 HD2 LYS A 22 2.389 14.387 1.120 1.00 0.00 H new ATOM 0 HD3 LYS A 22 2.214 14.081 2.837 1.00 0.00 H new ATOM 0 HE2 LYS A 22 4.311 12.504 2.576 1.00 0.00 H new ATOM 0 HE3 LYS A 22 4.553 13.297 1.032 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 5.663 14.524 2.830 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 4.422 15.468 2.157 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 4.188 14.699 3.653 1.00 0.00 H new ATOM 357 N THR A 23 -2.684 11.825 1.902 1.00 0.00 N ATOM 358 CA THR A 23 -4.028 11.722 2.585 1.00 0.00 C ATOM 359 C THR A 23 -4.474 10.250 2.565 1.00 0.00 C ATOM 360 O THR A 23 -4.928 9.720 3.561 1.00 0.00 O ATOM 361 CB THR A 23 -5.002 12.596 1.770 1.00 0.00 C ATOM 362 OG1 THR A 23 -4.569 13.949 1.816 1.00 0.00 O ATOM 363 CG2 THR A 23 -6.414 12.498 2.354 1.00 0.00 C ATOM 0 H THR A 23 -2.635 12.495 1.134 1.00 0.00 H new ATOM 0 HA THR A 23 -3.994 12.058 3.621 1.00 0.00 H new ATOM 0 HB THR A 23 -5.018 12.245 0.738 1.00 0.00 H new ATOM 0 HG1 THR A 23 -3.753 14.050 1.282 1.00 0.00 H new ATOM 0 HG21 THR A 23 -7.093 13.119 1.770 1.00 0.00 H new ATOM 0 HG22 THR A 23 -6.751 11.462 2.320 1.00 0.00 H new ATOM 0 HG23 THR A 23 -6.405 12.843 3.388 1.00 0.00 H new ATOM 371 N HIS A 24 -4.304 9.575 1.442 1.00 0.00 N ATOM 372 CA HIS A 24 -4.680 8.121 1.384 1.00 0.00 C ATOM 373 C HIS A 24 -3.788 7.343 2.370 1.00 0.00 C ATOM 374 O HIS A 24 -4.250 6.454 3.060 1.00 0.00 O ATOM 375 CB HIS A 24 -4.409 7.653 -0.061 1.00 0.00 C ATOM 376 CG HIS A 24 -4.711 6.182 -0.176 1.00 0.00 C ATOM 377 ND1 HIS A 24 -5.988 5.698 -0.411 1.00 0.00 N ATOM 378 CD2 HIS A 24 -3.912 5.077 -0.041 1.00 0.00 C ATOM 379 CE1 HIS A 24 -5.918 4.353 -0.401 1.00 0.00 C ATOM 380 NE2 HIS A 24 -4.671 3.923 -0.178 1.00 0.00 N ATOM 0 H HIS A 24 -3.927 9.964 0.578 1.00 0.00 H new ATOM 0 HA HIS A 24 -5.724 7.956 1.652 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -5.026 8.218 -0.760 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -3.370 7.844 -0.328 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -6.827 6.258 -0.564 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -2.848 5.101 0.145 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -6.765 3.701 -0.554 1.00 0.00 H new ATOM 388 N CYS A 25 -2.511 7.671 2.437 1.00 0.00 N ATOM 389 CA CYS A 25 -1.599 6.945 3.379 1.00 0.00 C ATOM 390 C CYS A 25 -1.514 7.695 4.720 1.00 0.00 C ATOM 391 O CYS A 25 -0.439 8.057 5.164 1.00 0.00 O ATOM 392 CB CYS A 25 -0.231 6.933 2.687 1.00 0.00 C ATOM 393 SG CYS A 25 0.783 5.601 3.372 1.00 0.00 S ATOM 0 H CYS A 25 -2.069 8.404 1.883 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.953 5.937 3.597 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.356 6.793 1.613 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.267 7.892 2.827 1.00 0.00 H new ATOM 0 HG CYS A 25 1.622 5.187 2.470 1.00 0.00 H new ATOM 399 N SER A 26 -2.634 7.930 5.372 1.00 0.00 N ATOM 400 CA SER A 26 -2.599 8.652 6.679 1.00 0.00 C ATOM 401 C SER A 26 -3.163 7.762 7.798 1.00 0.00 C ATOM 402 O SER A 26 -3.836 8.243 8.691 1.00 0.00 O ATOM 403 CB SER A 26 -3.485 9.880 6.475 1.00 0.00 C ATOM 404 OG SER A 26 -2.768 10.858 5.734 1.00 0.00 O ATOM 0 H SER A 26 -3.562 7.653 5.053 1.00 0.00 H new ATOM 0 HA SER A 26 -1.585 8.923 6.972 1.00 0.00 H new ATOM 0 HB2 SER A 26 -4.396 9.602 5.945 1.00 0.00 H new ATOM 0 HB3 SER A 26 -3.789 10.288 7.439 1.00 0.00 H new ATOM 0 HG SER A 26 -2.460 10.468 4.889 1.00 0.00 H new ATOM 410 N GLY A 27 -2.901 6.468 7.763 1.00 0.00 N ATOM 411 CA GLY A 27 -3.433 5.573 8.831 1.00 0.00 C ATOM 412 C GLY A 27 -2.447 4.427 9.088 1.00 0.00 C ATOM 413 O GLY A 27 -2.110 3.687 8.183 1.00 0.00 O ATOM 0 H GLY A 27 -2.346 6.005 7.044 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -3.592 6.141 9.748 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -4.401 5.172 8.533 1.00 0.00 H new ATOM 417 N ARG A 28 -1.987 4.261 10.315 1.00 0.00 N ATOM 418 CA ARG A 28 -1.028 3.133 10.611 1.00 0.00 C ATOM 419 C ARG A 28 -1.584 1.791 10.082 1.00 0.00 C ATOM 420 O ARG A 28 -0.830 0.912 9.707 1.00 0.00 O ATOM 421 CB ARG A 28 -0.874 3.082 12.144 1.00 0.00 C ATOM 422 CG ARG A 28 -2.223 2.771 12.806 1.00 0.00 C ATOM 423 CD ARG A 28 -2.015 2.561 14.308 1.00 0.00 C ATOM 424 NE ARG A 28 -1.514 1.164 14.440 1.00 0.00 N ATOM 425 CZ ARG A 28 -2.119 0.327 15.239 1.00 0.00 C ATOM 426 NH1 ARG A 28 -2.178 0.576 16.519 1.00 0.00 N ATOM 427 NH2 ARG A 28 -2.665 -0.756 14.758 1.00 0.00 N ATOM 0 H ARG A 28 -2.229 4.848 11.113 1.00 0.00 H new ATOM 0 HA ARG A 28 -0.068 3.298 10.122 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -0.143 2.321 12.418 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -0.493 4.036 12.510 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -2.922 3.590 12.635 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -2.662 1.879 12.360 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -1.298 3.276 14.710 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -2.946 2.699 14.858 1.00 0.00 H new ATOM 0 HE ARG A 28 -0.699 0.862 13.907 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -1.752 1.424 16.894 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -2.650 -0.077 17.144 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -2.619 -0.949 13.757 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -3.137 -1.410 15.383 1.00 0.00 H new ATOM 441 N LYS A 29 -2.897 1.626 10.043 1.00 0.00 N ATOM 442 CA LYS A 29 -3.474 0.332 9.527 1.00 0.00 C ATOM 443 C LYS A 29 -2.994 0.060 8.091 1.00 0.00 C ATOM 444 O LYS A 29 -2.809 -1.079 7.712 1.00 0.00 O ATOM 445 CB LYS A 29 -5.003 0.488 9.546 1.00 0.00 C ATOM 446 CG LYS A 29 -5.486 0.620 10.992 1.00 0.00 C ATOM 447 CD LYS A 29 -6.712 1.533 11.038 1.00 0.00 C ATOM 448 CE LYS A 29 -7.882 0.858 10.318 1.00 0.00 C ATOM 449 NZ LYS A 29 -8.972 1.872 10.319 1.00 0.00 N ATOM 0 H LYS A 29 -3.582 2.320 10.341 1.00 0.00 H new ATOM 0 HA LYS A 29 -3.153 -0.506 10.146 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -5.296 1.367 8.972 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -5.473 -0.374 9.072 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -5.735 -0.362 11.395 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -4.691 1.028 11.616 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -6.982 1.745 12.073 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -6.484 2.489 10.566 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -7.609 0.573 9.302 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -8.190 -0.052 10.832 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -9.810 1.482 9.842 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -9.216 2.119 11.299 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -8.653 2.725 9.817 1.00 0.00 H new ATOM 463 N HIS A 30 -2.798 1.090 7.277 1.00 0.00 N ATOM 464 CA HIS A 30 -2.336 0.849 5.855 1.00 0.00 C ATOM 465 C HIS A 30 -1.107 -0.079 5.831 1.00 0.00 C ATOM 466 O HIS A 30 -1.028 -0.979 5.014 1.00 0.00 O ATOM 467 CB HIS A 30 -1.965 2.222 5.270 1.00 0.00 C ATOM 468 CG HIS A 30 -2.023 2.158 3.769 1.00 0.00 C ATOM 469 ND1 HIS A 30 -0.890 2.017 2.986 1.00 0.00 N ATOM 470 CD2 HIS A 30 -3.079 2.210 2.894 1.00 0.00 C ATOM 471 CE1 HIS A 30 -1.286 1.988 1.699 1.00 0.00 C ATOM 472 NE2 HIS A 30 -2.614 2.102 1.587 1.00 0.00 N ATOM 0 H HIS A 30 -2.935 2.068 7.531 1.00 0.00 H new ATOM 0 HA HIS A 30 -3.122 0.368 5.273 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -2.651 2.984 5.639 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -0.965 2.509 5.594 1.00 0.00 H new ATOM 0 HD1 HIS A 30 0.070 1.948 3.323 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -4.115 2.318 3.177 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -0.614 1.885 0.860 1.00 0.00 H new ATOM 480 N LYS A 31 -0.154 0.117 6.725 1.00 0.00 N ATOM 481 CA LYS A 31 1.050 -0.791 6.730 1.00 0.00 C ATOM 482 C LYS A 31 0.596 -2.223 7.040 1.00 0.00 C ATOM 483 O LYS A 31 0.878 -3.138 6.289 1.00 0.00 O ATOM 484 CB LYS A 31 1.998 -0.279 7.826 1.00 0.00 C ATOM 485 CG LYS A 31 3.442 -0.618 7.451 1.00 0.00 C ATOM 486 CD LYS A 31 4.394 -0.058 8.511 1.00 0.00 C ATOM 487 CE LYS A 31 4.920 1.307 8.058 1.00 0.00 C ATOM 488 NZ LYS A 31 5.932 1.687 9.083 1.00 0.00 N ATOM 0 H LYS A 31 -0.156 0.849 7.436 1.00 0.00 H new ATOM 0 HA LYS A 31 1.556 -0.793 5.764 1.00 0.00 H new ATOM 0 HB2 LYS A 31 1.885 0.799 7.945 1.00 0.00 H new ATOM 0 HB3 LYS A 31 1.743 -0.734 8.783 1.00 0.00 H new ATOM 0 HG2 LYS A 31 3.564 -1.698 7.373 1.00 0.00 H new ATOM 0 HG3 LYS A 31 3.682 -0.199 6.474 1.00 0.00 H new ATOM 0 HD2 LYS A 31 3.876 0.039 9.465 1.00 0.00 H new ATOM 0 HD3 LYS A 31 5.225 -0.746 8.668 1.00 0.00 H new ATOM 0 HE2 LYS A 31 5.366 1.249 7.065 1.00 0.00 H new ATOM 0 HE3 LYS A 31 4.117 2.042 8.004 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 6.339 2.613 8.842 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 5.477 1.741 10.017 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 6.687 0.973 9.107 1.00 0.00 H new ATOM 502 N GLU A 32 -0.130 -2.426 8.124 1.00 0.00 N ATOM 503 CA GLU A 32 -0.619 -3.817 8.438 1.00 0.00 C ATOM 504 C GLU A 32 -1.516 -4.305 7.288 1.00 0.00 C ATOM 505 O GLU A 32 -1.450 -5.451 6.889 1.00 0.00 O ATOM 506 CB GLU A 32 -1.429 -3.724 9.743 1.00 0.00 C ATOM 507 CG GLU A 32 -1.582 -5.120 10.358 1.00 0.00 C ATOM 508 CD GLU A 32 -2.955 -5.694 10.001 1.00 0.00 C ATOM 509 OE1 GLU A 32 -3.508 -6.406 10.821 1.00 0.00 O ATOM 510 OE2 GLU A 32 -3.429 -5.411 8.912 1.00 0.00 O ATOM 0 H GLU A 32 -0.401 -1.705 8.792 1.00 0.00 H new ATOM 0 HA GLU A 32 0.208 -4.518 8.552 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -0.928 -3.059 10.447 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -2.411 -3.295 9.543 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -0.795 -5.778 9.990 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -1.471 -5.065 11.441 1.00 0.00 H new ATOM 517 N ASN A 33 -2.347 -3.434 6.738 1.00 0.00 N ATOM 518 CA ASN A 33 -3.235 -3.859 5.593 1.00 0.00 C ATOM 519 C ASN A 33 -2.381 -4.440 4.451 1.00 0.00 C ATOM 520 O ASN A 33 -2.766 -5.405 3.819 1.00 0.00 O ATOM 521 CB ASN A 33 -3.967 -2.592 5.115 1.00 0.00 C ATOM 522 CG ASN A 33 -5.170 -2.321 6.026 1.00 0.00 C ATOM 523 OD1 ASN A 33 -5.753 -3.243 6.563 1.00 0.00 O ATOM 524 ND2 ASN A 33 -5.574 -1.091 6.228 1.00 0.00 N ATOM 0 H ASN A 33 -2.447 -2.461 7.028 1.00 0.00 H new ATOM 0 HA ASN A 33 -3.941 -4.629 5.904 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -3.288 -1.740 5.129 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -4.299 -2.718 4.084 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -6.375 -0.910 6.834 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -5.088 -0.314 5.780 1.00 0.00 H new ATOM 531 N VAL A 34 -1.222 -3.866 4.184 1.00 0.00 N ATOM 532 CA VAL A 34 -0.358 -4.415 3.076 1.00 0.00 C ATOM 533 C VAL A 34 0.043 -5.865 3.402 1.00 0.00 C ATOM 534 O VAL A 34 0.080 -6.705 2.522 1.00 0.00 O ATOM 535 CB VAL A 34 0.877 -3.497 2.987 1.00 0.00 C ATOM 536 CG1 VAL A 34 1.892 -4.058 1.983 1.00 0.00 C ATOM 537 CG2 VAL A 34 0.422 -2.114 2.522 1.00 0.00 C ATOM 0 H VAL A 34 -0.842 -3.056 4.675 1.00 0.00 H new ATOM 0 HA VAL A 34 -0.883 -4.434 2.121 1.00 0.00 H new ATOM 0 HB VAL A 34 1.352 -3.436 3.966 1.00 0.00 H new ATOM 0 HG11 VAL A 34 2.757 -3.397 1.933 1.00 0.00 H new ATOM 0 HG12 VAL A 34 2.211 -5.050 2.304 1.00 0.00 H new ATOM 0 HG13 VAL A 34 1.430 -4.126 0.998 1.00 0.00 H new ATOM 0 HG21 VAL A 34 1.285 -1.451 2.454 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -0.051 -2.197 1.543 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -0.293 -1.707 3.237 1.00 0.00 H new ATOM 547 N LYS A 35 0.335 -6.175 4.653 1.00 0.00 N ATOM 548 CA LYS A 35 0.718 -7.597 4.994 1.00 0.00 C ATOM 549 C LYS A 35 -0.421 -8.541 4.593 1.00 0.00 C ATOM 550 O LYS A 35 -0.190 -9.568 3.980 1.00 0.00 O ATOM 551 CB LYS A 35 0.947 -7.649 6.513 1.00 0.00 C ATOM 552 CG LYS A 35 2.418 -7.356 6.816 1.00 0.00 C ATOM 553 CD LYS A 35 2.859 -8.162 8.041 1.00 0.00 C ATOM 554 CE LYS A 35 2.732 -7.295 9.297 1.00 0.00 C ATOM 555 NZ LYS A 35 3.484 -8.033 10.349 1.00 0.00 N ATOM 0 H LYS A 35 0.326 -5.523 5.437 1.00 0.00 H new ATOM 0 HA LYS A 35 1.618 -7.906 4.462 1.00 0.00 H new ATOM 0 HB2 LYS A 35 0.309 -6.920 7.013 1.00 0.00 H new ATOM 0 HB3 LYS A 35 0.673 -8.631 6.900 1.00 0.00 H new ATOM 0 HG2 LYS A 35 3.036 -7.615 5.956 1.00 0.00 H new ATOM 0 HG3 LYS A 35 2.557 -6.291 6.999 1.00 0.00 H new ATOM 0 HD2 LYS A 35 2.245 -9.057 8.141 1.00 0.00 H new ATOM 0 HD3 LYS A 35 3.890 -8.495 7.919 1.00 0.00 H new ATOM 0 HE2 LYS A 35 3.151 -6.302 9.135 1.00 0.00 H new ATOM 0 HE3 LYS A 35 1.688 -7.159 9.579 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 3.444 -7.502 11.242 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 3.059 -8.972 10.485 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 4.476 -8.141 10.055 1.00 0.00 H new ATOM 569 N ASP A 36 -1.652 -8.195 4.908 1.00 0.00 N ATOM 570 CA ASP A 36 -2.799 -9.085 4.506 1.00 0.00 C ATOM 571 C ASP A 36 -2.829 -9.263 2.973 1.00 0.00 C ATOM 572 O ASP A 36 -3.339 -10.254 2.482 1.00 0.00 O ATOM 573 CB ASP A 36 -4.086 -8.391 4.981 1.00 0.00 C ATOM 574 CG ASP A 36 -5.286 -9.300 4.708 1.00 0.00 C ATOM 575 OD1 ASP A 36 -5.197 -10.476 5.023 1.00 0.00 O ATOM 576 OD2 ASP A 36 -6.273 -8.806 4.189 1.00 0.00 O ATOM 0 H ASP A 36 -1.911 -7.350 5.417 1.00 0.00 H new ATOM 0 HA ASP A 36 -2.697 -10.075 4.952 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -4.020 -8.168 6.046 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -4.211 -7.440 4.463 1.00 0.00 H new ATOM 581 N TYR A 37 -2.298 -8.321 2.206 1.00 0.00 N ATOM 582 CA TYR A 37 -2.326 -8.483 0.708 1.00 0.00 C ATOM 583 C TYR A 37 -1.322 -9.557 0.262 1.00 0.00 C ATOM 584 O TYR A 37 -1.675 -10.459 -0.478 1.00 0.00 O ATOM 585 CB TYR A 37 -1.946 -7.120 0.108 1.00 0.00 C ATOM 586 CG TYR A 37 -2.099 -7.171 -1.394 1.00 0.00 C ATOM 587 CD1 TYR A 37 -3.371 -7.306 -1.963 1.00 0.00 C ATOM 588 CD2 TYR A 37 -0.970 -7.085 -2.216 1.00 0.00 C ATOM 589 CE1 TYR A 37 -3.514 -7.353 -3.355 1.00 0.00 C ATOM 590 CE2 TYR A 37 -1.112 -7.132 -3.607 1.00 0.00 C ATOM 591 CZ TYR A 37 -2.385 -7.267 -4.177 1.00 0.00 C ATOM 592 OH TYR A 37 -2.525 -7.313 -5.549 1.00 0.00 O ATOM 0 H TYR A 37 -1.857 -7.467 2.547 1.00 0.00 H new ATOM 0 HA TYR A 37 -3.313 -8.800 0.372 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -2.582 -6.338 0.523 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -0.919 -6.868 0.371 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -4.242 -7.374 -1.328 1.00 0.00 H new ATOM 0 HD2 TYR A 37 0.011 -6.982 -1.777 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -4.495 -7.456 -3.794 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -0.241 -7.064 -4.241 1.00 0.00 H new ATOM 0 HH TYR A 37 -1.643 -7.239 -5.970 1.00 0.00 H new ATOM 602 N TYR A 38 -0.076 -9.481 0.696 1.00 0.00 N ATOM 603 CA TYR A 38 0.919 -10.522 0.269 1.00 0.00 C ATOM 604 C TYR A 38 1.124 -11.590 1.364 1.00 0.00 C ATOM 605 O TYR A 38 2.206 -12.122 1.516 1.00 0.00 O ATOM 606 CB TYR A 38 2.226 -9.770 -0.078 1.00 0.00 C ATOM 607 CG TYR A 38 2.931 -9.233 1.156 1.00 0.00 C ATOM 608 CD1 TYR A 38 2.647 -7.943 1.625 1.00 0.00 C ATOM 609 CD2 TYR A 38 3.890 -10.015 1.815 1.00 0.00 C ATOM 610 CE1 TYR A 38 3.312 -7.442 2.747 1.00 0.00 C ATOM 611 CE2 TYR A 38 4.553 -9.513 2.941 1.00 0.00 C ATOM 612 CZ TYR A 38 4.264 -8.226 3.406 1.00 0.00 C ATOM 613 OH TYR A 38 4.921 -7.730 4.514 1.00 0.00 O ATOM 0 H TYR A 38 0.286 -8.756 1.316 1.00 0.00 H new ATOM 0 HA TYR A 38 0.563 -11.073 -0.601 1.00 0.00 H new ATOM 0 HB2 TYR A 38 2.897 -10.442 -0.613 1.00 0.00 H new ATOM 0 HB3 TYR A 38 1.999 -8.944 -0.752 1.00 0.00 H new ATOM 0 HD1 TYR A 38 1.912 -7.335 1.118 1.00 0.00 H new ATOM 0 HD2 TYR A 38 4.118 -11.007 1.453 1.00 0.00 H new ATOM 0 HE1 TYR A 38 3.090 -6.448 3.106 1.00 0.00 H new ATOM 0 HE2 TYR A 38 5.287 -10.119 3.450 1.00 0.00 H new ATOM 0 HH TYR A 38 5.548 -8.403 4.851 1.00 0.00 H new ATOM 623 N GLN A 39 0.089 -11.939 2.107 1.00 0.00 N ATOM 624 CA GLN A 39 0.253 -12.999 3.163 1.00 0.00 C ATOM 625 C GLN A 39 -0.012 -14.387 2.556 1.00 0.00 C ATOM 626 O GLN A 39 0.667 -15.345 2.876 1.00 0.00 O ATOM 627 CB GLN A 39 -0.777 -12.688 4.257 1.00 0.00 C ATOM 628 CG GLN A 39 -0.208 -13.084 5.622 1.00 0.00 C ATOM 629 CD GLN A 39 0.432 -11.858 6.286 1.00 0.00 C ATOM 630 OE1 GLN A 39 1.166 -11.128 5.649 1.00 0.00 O ATOM 631 NE2 GLN A 39 0.189 -11.595 7.548 1.00 0.00 N ATOM 0 H GLN A 39 -0.847 -11.542 2.029 1.00 0.00 H new ATOM 0 HA GLN A 39 1.264 -13.004 3.570 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -1.023 -11.626 4.248 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -1.702 -13.232 4.065 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -1.000 -13.482 6.256 1.00 0.00 H new ATOM 0 HG3 GLN A 39 0.533 -13.875 5.503 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -0.426 -12.205 8.087 1.00 0.00 H new ATOM 0 HE22 GLN A 39 0.615 -10.781 7.991 1.00 0.00 H new ATOM 640 N LYS A 40 -0.987 -14.503 1.680 1.00 0.00 N ATOM 641 CA LYS A 40 -1.282 -15.831 1.052 1.00 0.00 C ATOM 642 C LYS A 40 -0.968 -15.801 -0.456 1.00 0.00 C ATOM 643 O LYS A 40 -1.616 -16.474 -1.236 1.00 0.00 O ATOM 644 CB LYS A 40 -2.775 -16.040 1.264 1.00 0.00 C ATOM 645 CG LYS A 40 -3.011 -16.923 2.496 1.00 0.00 C ATOM 646 CD LYS A 40 -3.360 -18.347 2.053 1.00 0.00 C ATOM 647 CE LYS A 40 -2.119 -19.020 1.463 1.00 0.00 C ATOM 648 NZ LYS A 40 -2.647 -20.107 0.593 1.00 0.00 N ATOM 0 H LYS A 40 -1.588 -13.737 1.375 1.00 0.00 H new ATOM 0 HA LYS A 40 -0.680 -16.628 1.488 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -3.270 -15.078 1.396 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -3.214 -16.507 0.382 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -2.119 -16.935 3.122 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -3.819 -16.512 3.100 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -3.729 -18.922 2.902 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -4.160 -18.323 1.313 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -1.521 -18.312 0.890 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -1.476 -19.419 2.247 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -1.854 -20.615 0.152 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -3.207 -20.770 1.167 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -3.250 -19.696 -0.148 1.00 0.00 H new ATOM 662 N TRP A 41 0.016 -15.034 -0.874 1.00 0.00 N ATOM 663 CA TRP A 41 0.353 -14.978 -2.340 1.00 0.00 C ATOM 664 C TRP A 41 1.309 -16.123 -2.712 1.00 0.00 C ATOM 665 O TRP A 41 1.193 -16.705 -3.775 1.00 0.00 O ATOM 666 CB TRP A 41 1.025 -13.613 -2.574 1.00 0.00 C ATOM 667 CG TRP A 41 1.231 -13.366 -4.042 1.00 0.00 C ATOM 668 CD1 TRP A 41 0.414 -13.791 -5.038 1.00 0.00 C ATOM 669 CD2 TRP A 41 2.310 -12.630 -4.688 1.00 0.00 C ATOM 670 NE1 TRP A 41 0.928 -13.366 -6.250 1.00 0.00 N ATOM 671 CE2 TRP A 41 2.094 -12.646 -6.087 1.00 0.00 C ATOM 672 CE3 TRP A 41 3.445 -11.958 -4.200 1.00 0.00 C ATOM 673 CZ2 TRP A 41 2.973 -12.018 -6.971 1.00 0.00 C ATOM 674 CZ3 TRP A 41 4.331 -11.325 -5.087 1.00 0.00 C ATOM 675 CH2 TRP A 41 4.096 -11.354 -6.467 1.00 0.00 C ATOM 0 H TRP A 41 0.596 -14.450 -0.272 1.00 0.00 H new ATOM 0 HA TRP A 41 -0.537 -15.090 -2.959 1.00 0.00 H new ATOM 0 HB2 TRP A 41 0.408 -12.821 -2.150 1.00 0.00 H new ATOM 0 HB3 TRP A 41 1.984 -13.581 -2.057 1.00 0.00 H new ATOM 0 HD1 TRP A 41 -0.490 -14.367 -4.906 1.00 0.00 H new ATOM 0 HE1 TRP A 41 0.498 -13.561 -7.154 1.00 0.00 H new ATOM 0 HE3 TRP A 41 3.636 -11.929 -3.137 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 2.788 -12.045 -8.035 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 5.200 -10.812 -4.702 1.00 0.00 H new ATOM 0 HH2 TRP A 41 4.782 -10.864 -7.142 1.00 0.00 H new ATOM 686 N MET A 42 2.250 -16.459 -1.850 1.00 0.00 N ATOM 687 CA MET A 42 3.195 -17.571 -2.173 1.00 0.00 C ATOM 688 C MET A 42 3.507 -18.387 -0.908 1.00 0.00 C ATOM 689 O MET A 42 3.128 -19.539 -0.806 1.00 0.00 O ATOM 690 CB MET A 42 4.459 -16.882 -2.700 1.00 0.00 C ATOM 691 CG MET A 42 4.537 -17.038 -4.221 1.00 0.00 C ATOM 692 SD MET A 42 5.413 -15.621 -4.929 1.00 0.00 S ATOM 693 CE MET A 42 4.040 -14.980 -5.918 1.00 0.00 C ATOM 0 H MET A 42 2.398 -16.011 -0.946 1.00 0.00 H new ATOM 0 HA MET A 42 2.780 -18.266 -2.903 1.00 0.00 H new ATOM 0 HB2 MET A 42 4.446 -15.825 -2.434 1.00 0.00 H new ATOM 0 HB3 MET A 42 5.343 -17.318 -2.234 1.00 0.00 H new ATOM 0 HG2 MET A 42 5.054 -17.963 -4.476 1.00 0.00 H new ATOM 0 HG3 MET A 42 3.534 -17.106 -4.642 1.00 0.00 H new ATOM 0 HE1 MET A 42 4.280 -13.975 -6.265 1.00 0.00 H new ATOM 0 HE2 MET A 42 3.875 -15.631 -6.777 1.00 0.00 H new ATOM 0 HE3 MET A 42 3.137 -14.948 -5.309 1.00 0.00 H new ATOM 703 N GLU A 43 4.196 -17.809 0.056 1.00 0.00 N ATOM 704 CA GLU A 43 4.521 -18.574 1.303 1.00 0.00 C ATOM 705 C GLU A 43 4.794 -17.616 2.477 1.00 0.00 C ATOM 706 O GLU A 43 5.675 -17.856 3.281 1.00 0.00 O ATOM 707 CB GLU A 43 5.781 -19.370 0.961 1.00 0.00 C ATOM 708 CG GLU A 43 5.885 -20.583 1.887 1.00 0.00 C ATOM 709 CD GLU A 43 4.997 -21.709 1.356 1.00 0.00 C ATOM 710 OE1 GLU A 43 4.309 -22.323 2.156 1.00 0.00 O ATOM 711 OE2 GLU A 43 5.020 -21.941 0.158 1.00 0.00 O ATOM 0 H GLU A 43 4.543 -16.850 0.031 1.00 0.00 H new ATOM 0 HA GLU A 43 3.697 -19.217 1.611 1.00 0.00 H new ATOM 0 HB2 GLU A 43 5.748 -19.695 -0.079 1.00 0.00 H new ATOM 0 HB3 GLU A 43 6.663 -18.739 1.070 1.00 0.00 H new ATOM 0 HG2 GLU A 43 6.920 -20.920 1.948 1.00 0.00 H new ATOM 0 HG3 GLU A 43 5.579 -20.310 2.897 1.00 0.00 H new ATOM 718 N GLU A 44 4.048 -16.531 2.586 1.00 0.00 N ATOM 719 CA GLU A 44 4.271 -15.561 3.710 1.00 0.00 C ATOM 720 C GLU A 44 5.749 -15.139 3.787 1.00 0.00 C ATOM 721 O GLU A 44 6.295 -14.982 4.864 1.00 0.00 O ATOM 722 CB GLU A 44 3.862 -16.314 4.980 1.00 0.00 C ATOM 723 CG GLU A 44 3.228 -15.337 5.973 1.00 0.00 C ATOM 724 CD GLU A 44 3.422 -15.859 7.397 1.00 0.00 C ATOM 725 OE1 GLU A 44 3.343 -17.063 7.581 1.00 0.00 O ATOM 726 OE2 GLU A 44 3.644 -15.047 8.280 1.00 0.00 O ATOM 0 H GLU A 44 3.296 -16.280 1.944 1.00 0.00 H new ATOM 0 HA GLU A 44 3.694 -14.647 3.572 1.00 0.00 H new ATOM 0 HB2 GLU A 44 3.156 -17.107 4.733 1.00 0.00 H new ATOM 0 HB3 GLU A 44 4.733 -16.791 5.429 1.00 0.00 H new ATOM 0 HG2 GLU A 44 3.683 -14.352 5.870 1.00 0.00 H new ATOM 0 HG3 GLU A 44 2.166 -15.222 5.758 1.00 0.00 H new ATOM 733 N GLN A 45 6.404 -14.954 2.658 1.00 0.00 N ATOM 734 CA GLN A 45 7.841 -14.544 2.683 1.00 0.00 C ATOM 735 C GLN A 45 8.085 -13.404 1.682 1.00 0.00 C ATOM 736 O GLN A 45 8.652 -13.614 0.626 1.00 0.00 O ATOM 737 CB GLN A 45 8.618 -15.797 2.277 1.00 0.00 C ATOM 738 CG GLN A 45 9.079 -16.544 3.531 1.00 0.00 C ATOM 739 CD GLN A 45 10.445 -17.190 3.270 1.00 0.00 C ATOM 740 OE1 GLN A 45 11.264 -16.631 2.567 1.00 0.00 O ATOM 741 NE2 GLN A 45 10.733 -18.350 3.808 1.00 0.00 N ATOM 0 H GLN A 45 6.003 -15.070 1.727 1.00 0.00 H new ATOM 0 HA GLN A 45 8.150 -14.175 3.661 1.00 0.00 H new ATOM 0 HB2 GLN A 45 7.990 -16.445 1.666 1.00 0.00 H new ATOM 0 HB3 GLN A 45 9.479 -15.522 1.668 1.00 0.00 H new ATOM 0 HG2 GLN A 45 9.146 -15.855 4.373 1.00 0.00 H new ATOM 0 HG3 GLN A 45 8.350 -17.308 3.801 1.00 0.00 H new ATOM 0 HE21 GLN A 45 10.048 -18.822 4.399 1.00 0.00 H new ATOM 0 HE22 GLN A 45 11.642 -18.780 3.636 1.00 0.00 H new ATOM 750 N ALA A 46 7.660 -12.197 2.001 1.00 0.00 N ATOM 751 CA ALA A 46 7.873 -11.055 1.057 1.00 0.00 C ATOM 752 C ALA A 46 7.897 -9.718 1.818 1.00 0.00 C ATOM 753 O ALA A 46 6.958 -8.945 1.748 1.00 0.00 O ATOM 754 CB ALA A 46 6.681 -11.109 0.099 1.00 0.00 C ATOM 0 H ALA A 46 7.179 -11.959 2.869 1.00 0.00 H new ATOM 0 HA ALA A 46 8.825 -11.129 0.532 1.00 0.00 H new ATOM 0 HB1 ALA A 46 6.762 -10.301 -0.628 1.00 0.00 H new ATOM 0 HB2 ALA A 46 6.676 -12.067 -0.422 1.00 0.00 H new ATOM 0 HB3 ALA A 46 5.755 -10.998 0.663 1.00 0.00 H new ATOM 760 N GLN A 47 8.960 -9.436 2.543 1.00 0.00 N ATOM 761 CA GLN A 47 9.027 -8.146 3.295 1.00 0.00 C ATOM 762 C GLN A 47 10.147 -7.249 2.735 1.00 0.00 C ATOM 763 O GLN A 47 10.786 -6.523 3.475 1.00 0.00 O ATOM 764 CB GLN A 47 9.323 -8.539 4.743 1.00 0.00 C ATOM 765 CG GLN A 47 8.468 -7.690 5.687 1.00 0.00 C ATOM 766 CD GLN A 47 8.088 -8.520 6.921 1.00 0.00 C ATOM 767 OE1 GLN A 47 7.298 -9.437 6.824 1.00 0.00 O ATOM 768 NE2 GLN A 47 8.617 -8.238 8.087 1.00 0.00 N ATOM 0 H GLN A 47 9.775 -10.041 2.643 1.00 0.00 H new ATOM 0 HA GLN A 47 8.101 -7.577 3.210 1.00 0.00 H new ATOM 0 HB2 GLN A 47 9.110 -9.597 4.895 1.00 0.00 H new ATOM 0 HB3 GLN A 47 10.381 -8.392 4.962 1.00 0.00 H new ATOM 0 HG2 GLN A 47 9.018 -6.799 5.990 1.00 0.00 H new ATOM 0 HG3 GLN A 47 7.569 -7.350 5.173 1.00 0.00 H new ATOM 0 HE21 GLN A 47 9.281 -7.469 8.173 1.00 0.00 H new ATOM 0 HE22 GLN A 47 8.365 -8.788 8.908 1.00 0.00 H new ATOM 777 N SER A 48 10.383 -7.279 1.438 1.00 0.00 N ATOM 778 CA SER A 48 11.449 -6.411 0.848 1.00 0.00 C ATOM 779 C SER A 48 10.796 -5.300 0.010 1.00 0.00 C ATOM 780 O SER A 48 11.035 -4.128 0.233 1.00 0.00 O ATOM 781 CB SER A 48 12.287 -7.334 -0.038 1.00 0.00 C ATOM 782 OG SER A 48 13.550 -6.731 -0.285 1.00 0.00 O ATOM 0 H SER A 48 9.883 -7.866 0.770 1.00 0.00 H new ATOM 0 HA SER A 48 12.064 -5.930 1.609 1.00 0.00 H new ATOM 0 HB2 SER A 48 12.422 -8.300 0.449 1.00 0.00 H new ATOM 0 HB3 SER A 48 11.770 -7.521 -0.979 1.00 0.00 H new ATOM 0 HG SER A 48 14.089 -7.322 -0.851 1.00 0.00 H new ATOM 788 N LEU A 49 9.956 -5.659 -0.943 1.00 0.00 N ATOM 789 CA LEU A 49 9.275 -4.602 -1.777 1.00 0.00 C ATOM 790 C LEU A 49 8.359 -3.704 -0.911 1.00 0.00 C ATOM 791 O LEU A 49 8.024 -2.606 -1.315 1.00 0.00 O ATOM 792 CB LEU A 49 8.442 -5.343 -2.845 1.00 0.00 C ATOM 793 CG LEU A 49 7.367 -6.220 -2.171 1.00 0.00 C ATOM 794 CD1 LEU A 49 5.995 -5.920 -2.782 1.00 0.00 C ATOM 795 CD2 LEU A 49 7.701 -7.704 -2.376 1.00 0.00 C ATOM 0 H LEU A 49 9.715 -6.622 -1.177 1.00 0.00 H new ATOM 0 HA LEU A 49 10.016 -3.948 -2.235 1.00 0.00 H new ATOM 0 HB2 LEU A 49 7.968 -4.622 -3.511 1.00 0.00 H new ATOM 0 HB3 LEU A 49 9.095 -5.963 -3.459 1.00 0.00 H new ATOM 0 HG LEU A 49 7.346 -5.997 -1.104 1.00 0.00 H new ATOM 0 HD11 LEU A 49 5.239 -6.542 -2.302 1.00 0.00 H new ATOM 0 HD12 LEU A 49 5.750 -4.869 -2.629 1.00 0.00 H new ATOM 0 HD13 LEU A 49 6.018 -6.135 -3.850 1.00 0.00 H new ATOM 0 HD21 LEU A 49 6.938 -8.318 -1.898 1.00 0.00 H new ATOM 0 HD22 LEU A 49 7.730 -7.927 -3.443 1.00 0.00 H new ATOM 0 HD23 LEU A 49 8.673 -7.923 -1.933 1.00 0.00 H new ATOM 807 N ILE A 50 7.948 -4.145 0.269 1.00 0.00 N ATOM 808 CA ILE A 50 7.058 -3.275 1.119 1.00 0.00 C ATOM 809 C ILE A 50 7.882 -2.138 1.747 1.00 0.00 C ATOM 810 O ILE A 50 7.431 -1.009 1.813 1.00 0.00 O ATOM 811 CB ILE A 50 6.475 -4.182 2.222 1.00 0.00 C ATOM 812 CG1 ILE A 50 5.694 -5.348 1.590 1.00 0.00 C ATOM 813 CG2 ILE A 50 5.544 -3.370 3.127 1.00 0.00 C ATOM 814 CD1 ILE A 50 4.542 -4.818 0.728 1.00 0.00 C ATOM 0 H ILE A 50 8.186 -5.052 0.671 1.00 0.00 H new ATOM 0 HA ILE A 50 6.264 -2.823 0.525 1.00 0.00 H new ATOM 0 HB ILE A 50 7.295 -4.583 2.817 1.00 0.00 H new ATOM 0 HG12 ILE A 50 6.364 -5.954 0.980 1.00 0.00 H new ATOM 0 HG13 ILE A 50 5.302 -5.997 2.373 1.00 0.00 H new ATOM 0 HG21 ILE A 50 5.136 -4.017 3.904 1.00 0.00 H new ATOM 0 HG22 ILE A 50 6.104 -2.557 3.589 1.00 0.00 H new ATOM 0 HG23 ILE A 50 4.728 -2.957 2.533 1.00 0.00 H new ATOM 0 HD11 ILE A 50 4.001 -5.656 0.289 1.00 0.00 H new ATOM 0 HD12 ILE A 50 3.863 -4.232 1.348 1.00 0.00 H new ATOM 0 HD13 ILE A 50 4.942 -4.188 -0.067 1.00 0.00 H new ATOM 826 N ASP A 51 9.083 -2.423 2.211 1.00 0.00 N ATOM 827 CA ASP A 51 9.917 -1.332 2.835 1.00 0.00 C ATOM 828 C ASP A 51 10.327 -0.304 1.769 1.00 0.00 C ATOM 829 O ASP A 51 10.334 0.886 2.027 1.00 0.00 O ATOM 830 CB ASP A 51 11.164 -2.009 3.426 1.00 0.00 C ATOM 831 CG ASP A 51 11.641 -1.225 4.650 1.00 0.00 C ATOM 832 OD1 ASP A 51 10.867 -1.098 5.585 1.00 0.00 O ATOM 833 OD2 ASP A 51 12.771 -0.765 4.632 1.00 0.00 O ATOM 0 H ASP A 51 9.517 -3.346 2.187 1.00 0.00 H new ATOM 0 HA ASP A 51 9.357 -0.804 3.606 1.00 0.00 H new ATOM 0 HB2 ASP A 51 10.934 -3.037 3.707 1.00 0.00 H new ATOM 0 HB3 ASP A 51 11.956 -2.053 2.678 1.00 0.00 H new ATOM 838 N LYS A 52 10.669 -0.744 0.573 1.00 0.00 N ATOM 839 CA LYS A 52 11.079 0.241 -0.498 1.00 0.00 C ATOM 840 C LYS A 52 9.967 1.283 -0.726 1.00 0.00 C ATOM 841 O LYS A 52 10.248 2.443 -0.959 1.00 0.00 O ATOM 842 CB LYS A 52 11.306 -0.572 -1.783 1.00 0.00 C ATOM 843 CG LYS A 52 12.327 0.146 -2.667 1.00 0.00 C ATOM 844 CD LYS A 52 11.986 -0.091 -4.140 1.00 0.00 C ATOM 845 CE LYS A 52 11.096 1.044 -4.649 1.00 0.00 C ATOM 846 NZ LYS A 52 11.075 0.882 -6.129 1.00 0.00 N ATOM 0 H LYS A 52 10.683 -1.725 0.293 1.00 0.00 H new ATOM 0 HA LYS A 52 11.981 0.779 -0.204 1.00 0.00 H new ATOM 0 HB2 LYS A 52 11.663 -1.572 -1.535 1.00 0.00 H new ATOM 0 HB3 LYS A 52 10.365 -0.693 -2.320 1.00 0.00 H new ATOM 0 HG2 LYS A 52 12.324 1.214 -2.450 1.00 0.00 H new ATOM 0 HG3 LYS A 52 13.331 -0.220 -2.452 1.00 0.00 H new ATOM 0 HD2 LYS A 52 12.900 -0.143 -4.732 1.00 0.00 H new ATOM 0 HD3 LYS A 52 11.476 -1.047 -4.256 1.00 0.00 H new ATOM 0 HE2 LYS A 52 10.092 0.977 -4.230 1.00 0.00 H new ATOM 0 HE3 LYS A 52 11.496 2.017 -4.364 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 10.483 1.626 -6.551 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 12.044 0.958 -6.500 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 10.683 -0.051 -6.371 1.00 0.00 H new ATOM 860 N THR A 53 8.712 0.884 -0.658 1.00 0.00 N ATOM 861 CA THR A 53 7.601 1.876 -0.872 1.00 0.00 C ATOM 862 C THR A 53 7.151 2.482 0.470 1.00 0.00 C ATOM 863 O THR A 53 6.814 3.650 0.536 1.00 0.00 O ATOM 864 CB THR A 53 6.448 1.095 -1.518 1.00 0.00 C ATOM 865 OG1 THR A 53 6.921 0.437 -2.686 1.00 0.00 O ATOM 866 CG2 THR A 53 5.323 2.061 -1.895 1.00 0.00 C ATOM 0 H THR A 53 8.412 -0.072 -0.466 1.00 0.00 H new ATOM 0 HA THR A 53 7.926 2.702 -1.504 1.00 0.00 H new ATOM 0 HB THR A 53 6.068 0.356 -0.812 1.00 0.00 H new ATOM 0 HG1 THR A 53 6.187 -0.064 -3.099 1.00 0.00 H new ATOM 0 HG21 THR A 53 4.505 1.506 -2.354 1.00 0.00 H new ATOM 0 HG22 THR A 53 4.962 2.566 -0.999 1.00 0.00 H new ATOM 0 HG23 THR A 53 5.700 2.801 -2.601 1.00 0.00 H new ATOM 874 N THR A 54 7.139 1.708 1.539 1.00 0.00 N ATOM 875 CA THR A 54 6.700 2.278 2.864 1.00 0.00 C ATOM 876 C THR A 54 7.822 3.139 3.467 1.00 0.00 C ATOM 877 O THR A 54 7.570 4.209 3.988 1.00 0.00 O ATOM 878 CB THR A 54 6.400 1.081 3.783 1.00 0.00 C ATOM 879 OG1 THR A 54 7.593 0.338 3.992 1.00 0.00 O ATOM 880 CG2 THR A 54 5.344 0.180 3.137 1.00 0.00 C ATOM 0 H THR A 54 7.409 0.724 1.553 1.00 0.00 H new ATOM 0 HA THR A 54 5.821 2.912 2.746 1.00 0.00 H new ATOM 0 HB THR A 54 6.022 1.446 4.738 1.00 0.00 H new ATOM 0 HG1 THR A 54 7.548 -0.501 3.488 1.00 0.00 H new ATOM 0 HG21 THR A 54 5.136 -0.665 3.793 1.00 0.00 H new ATOM 0 HG22 THR A 54 4.428 0.749 2.978 1.00 0.00 H new ATOM 0 HG23 THR A 54 5.715 -0.186 2.180 1.00 0.00 H new ATOM 888 N ALA A 55 9.059 2.684 3.403 1.00 0.00 N ATOM 889 CA ALA A 55 10.184 3.503 3.985 1.00 0.00 C ATOM 890 C ALA A 55 10.276 4.857 3.264 1.00 0.00 C ATOM 891 O ALA A 55 10.494 5.878 3.889 1.00 0.00 O ATOM 892 CB ALA A 55 11.476 2.700 3.767 1.00 0.00 C ATOM 0 H ALA A 55 9.336 1.797 2.981 1.00 0.00 H new ATOM 0 HA ALA A 55 10.020 3.699 5.045 1.00 0.00 H new ATOM 0 HB1 ALA A 55 12.322 3.254 4.173 1.00 0.00 H new ATOM 0 HB2 ALA A 55 11.396 1.738 4.273 1.00 0.00 H new ATOM 0 HB3 ALA A 55 11.628 2.537 2.700 1.00 0.00 H new ATOM 898 N ALA A 56 10.110 4.881 1.955 1.00 0.00 N ATOM 899 CA ALA A 56 10.189 6.187 1.212 1.00 0.00 C ATOM 900 C ALA A 56 8.788 6.772 0.942 1.00 0.00 C ATOM 901 O ALA A 56 8.593 7.462 -0.042 1.00 0.00 O ATOM 902 CB ALA A 56 10.883 5.867 -0.112 1.00 0.00 C ATOM 0 H ALA A 56 9.925 4.062 1.376 1.00 0.00 H new ATOM 0 HA ALA A 56 10.730 6.932 1.796 1.00 0.00 H new ATOM 0 HB1 ALA A 56 10.973 6.777 -0.705 1.00 0.00 H new ATOM 0 HB2 ALA A 56 11.876 5.463 0.086 1.00 0.00 H new ATOM 0 HB3 ALA A 56 10.295 5.132 -0.663 1.00 0.00 H new ATOM 908 N PHE A 57 7.815 6.520 1.794 1.00 0.00 N ATOM 909 CA PHE A 57 6.444 7.089 1.551 1.00 0.00 C ATOM 910 C PHE A 57 6.294 8.432 2.280 1.00 0.00 C ATOM 911 O PHE A 57 6.024 9.446 1.663 1.00 0.00 O ATOM 912 CB PHE A 57 5.447 6.062 2.104 1.00 0.00 C ATOM 913 CG PHE A 57 4.146 6.166 1.347 1.00 0.00 C ATOM 914 CD1 PHE A 57 3.446 7.378 1.320 1.00 0.00 C ATOM 915 CD2 PHE A 57 3.638 5.051 0.671 1.00 0.00 C ATOM 916 CE1 PHE A 57 2.239 7.475 0.618 1.00 0.00 C ATOM 917 CE2 PHE A 57 2.431 5.147 -0.032 1.00 0.00 C ATOM 918 CZ PHE A 57 1.731 6.359 -0.058 1.00 0.00 C ATOM 0 H PHE A 57 7.909 5.952 2.636 1.00 0.00 H new ATOM 0 HA PHE A 57 6.270 7.273 0.491 1.00 0.00 H new ATOM 0 HB2 PHE A 57 5.855 5.056 2.010 1.00 0.00 H new ATOM 0 HB3 PHE A 57 5.277 6.239 3.166 1.00 0.00 H new ATOM 0 HD1 PHE A 57 3.838 8.239 1.841 1.00 0.00 H new ATOM 0 HD2 PHE A 57 4.177 4.116 0.692 1.00 0.00 H new ATOM 0 HE1 PHE A 57 1.700 8.410 0.598 1.00 0.00 H new ATOM 0 HE2 PHE A 57 2.040 4.286 -0.554 1.00 0.00 H new ATOM 0 HZ PHE A 57 0.799 6.433 -0.599 1.00 0.00 H new ATOM 928 N GLN A 58 6.466 8.454 3.587 1.00 0.00 N ATOM 929 CA GLN A 58 6.329 9.738 4.340 1.00 0.00 C ATOM 930 C GLN A 58 7.346 9.790 5.491 1.00 0.00 C ATOM 931 O GLN A 58 7.001 9.564 6.636 1.00 0.00 O ATOM 932 CB GLN A 58 4.900 9.727 4.884 1.00 0.00 C ATOM 933 CG GLN A 58 4.579 11.088 5.504 1.00 0.00 C ATOM 934 CD GLN A 58 3.398 10.944 6.471 1.00 0.00 C ATOM 935 OE1 GLN A 58 3.285 9.950 7.159 1.00 0.00 O ATOM 936 NE2 GLN A 58 2.504 11.899 6.558 1.00 0.00 N ATOM 0 H GLN A 58 6.694 7.639 4.157 1.00 0.00 H new ATOM 0 HA GLN A 58 6.518 10.608 3.712 1.00 0.00 H new ATOM 0 HB2 GLN A 58 4.196 9.506 4.082 1.00 0.00 H new ATOM 0 HB3 GLN A 58 4.790 8.940 5.631 1.00 0.00 H new ATOM 0 HG2 GLN A 58 5.451 11.473 6.033 1.00 0.00 H new ATOM 0 HG3 GLN A 58 4.337 11.808 4.722 1.00 0.00 H new ATOM 0 HE21 GLN A 58 2.594 12.736 5.982 1.00 0.00 H new ATOM 0 HE22 GLN A 58 1.718 11.805 7.201 1.00 0.00 H new ATOM 945 N GLN A 59 8.598 10.086 5.203 1.00 0.00 N ATOM 946 CA GLN A 59 9.622 10.148 6.287 1.00 0.00 C ATOM 947 C GLN A 59 10.220 11.565 6.372 1.00 0.00 C ATOM 948 O GLN A 59 11.388 11.765 6.096 1.00 0.00 O ATOM 949 CB GLN A 59 10.691 9.133 5.880 1.00 0.00 C ATOM 950 CG GLN A 59 11.700 8.969 7.018 1.00 0.00 C ATOM 951 CD GLN A 59 11.264 7.815 7.929 1.00 0.00 C ATOM 952 OE1 GLN A 59 10.715 6.837 7.461 1.00 0.00 O ATOM 953 NE2 GLN A 59 11.480 7.883 9.220 1.00 0.00 N ATOM 0 H GLN A 59 8.947 10.286 4.266 1.00 0.00 H new ATOM 0 HA GLN A 59 9.202 9.923 7.268 1.00 0.00 H new ATOM 0 HB2 GLN A 59 10.228 8.174 5.650 1.00 0.00 H new ATOM 0 HB3 GLN A 59 11.199 9.467 4.975 1.00 0.00 H new ATOM 0 HG2 GLN A 59 12.692 8.771 6.612 1.00 0.00 H new ATOM 0 HG3 GLN A 59 11.769 9.893 7.592 1.00 0.00 H new ATOM 0 HE21 GLN A 59 11.940 8.702 9.618 1.00 0.00 H new ATOM 0 HE22 GLN A 59 11.188 7.117 9.827 1.00 0.00 H new ATOM 962 N GLY A 60 9.430 12.549 6.751 1.00 0.00 N ATOM 963 CA GLY A 60 9.962 13.940 6.849 1.00 0.00 C ATOM 964 C GLY A 60 10.028 14.363 8.323 1.00 0.00 C ATOM 965 O GLY A 60 9.662 15.470 8.669 1.00 0.00 O ATOM 0 H GLY A 60 8.445 12.443 6.994 1.00 0.00 H new ATOM 0 HA2 GLY A 60 10.954 13.993 6.400 1.00 0.00 H new ATOM 0 HA3 GLY A 60 9.323 14.625 6.292 1.00 0.00 H new ATOM 969 N LYS A 61 10.491 13.493 9.199 1.00 0.00 N ATOM 970 CA LYS A 61 10.573 13.858 10.645 1.00 0.00 C ATOM 971 C LYS A 61 11.853 13.287 11.262 1.00 0.00 C ATOM 972 O LYS A 61 12.447 13.968 12.083 1.00 0.00 O ATOM 973 CB LYS A 61 9.340 13.222 11.286 1.00 0.00 C ATOM 974 CG LYS A 61 8.077 13.861 10.705 1.00 0.00 C ATOM 975 CD LYS A 61 6.847 13.317 11.434 1.00 0.00 C ATOM 976 CE LYS A 61 6.723 13.991 12.803 1.00 0.00 C ATOM 977 NZ LYS A 61 5.267 14.257 12.969 1.00 0.00 N ATOM 978 OXT LYS A 61 12.218 12.180 10.903 1.00 0.00 O ATOM 0 H LYS A 61 10.812 12.552 8.970 1.00 0.00 H new ATOM 0 HA LYS A 61 10.600 14.937 10.797 1.00 0.00 H new ATOM 0 HB2 LYS A 61 9.335 12.148 11.102 1.00 0.00 H new ATOM 0 HB3 LYS A 61 9.366 13.360 12.367 1.00 0.00 H new ATOM 0 HG2 LYS A 61 8.124 14.945 10.809 1.00 0.00 H new ATOM 0 HG3 LYS A 61 8.005 13.646 9.639 1.00 0.00 H new ATOM 0 HD2 LYS A 61 5.950 13.502 10.843 1.00 0.00 H new ATOM 0 HD3 LYS A 61 6.931 12.237 11.555 1.00 0.00 H new ATOM 0 HE2 LYS A 61 7.100 13.346 13.597 1.00 0.00 H new ATOM 0 HE3 LYS A 61 7.300 14.915 12.842 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 5.101 14.719 13.886 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 4.938 14.879 12.203 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 4.744 13.359 12.934 1.00 0.00 H new TER 992 LYS A 61 HETATM 993 ZN ZN A1062 -3.818 2.126 -0.011 1.00 0.00 ZN