USER MOD reduce.3.24.130724 H: found=0, std=0, add=354, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 350 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 14 HIS HD1 : A 14 HIS ND1 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 37 HIS HD1 : A 37 HIS ND1 : A 401 ZNZN :(H bumps) USER MOD NoAdj-H: A 42 HIS HD1 : A 42 HIS ND1 : A 401 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot -5:sc= 0.919 USER MOD Single : A 6 SER OG : rot 180:sc= -0.106 USER MOD Single : A 9 SER OG : rot 180:sc= -0.405 USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 HIS :FLIP no HD1:sc= -0.146 F(o=-1.8,f=-0.15) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= 0.716 K(o=0.72,f=-0.37) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot -5:sc= 1.01 USER MOD Single : A 39 HIS : no HD1:sc= -0.0265 X(o=-0.026,f=0) USER MOD Single : A 43 THR OG1 : rot 80:sc= 0.198 USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 51 SER OG : rot 105:sc= 0.0611 USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.271 -10.565 20.905 1.00 0.00 N ATOM 2 CA GLY A 1 -9.203 -11.377 20.145 1.00 0.00 C ATOM 3 C GLY A 1 -9.439 -10.836 18.749 1.00 0.00 C ATOM 4 O GLY A 1 -10.180 -9.870 18.567 1.00 0.00 O ATOM 0 H1 GLY A 1 -8.144 -10.977 21.851 1.00 0.00 H new ATOM 0 H2 GLY A 1 -7.355 -10.536 20.414 1.00 0.00 H new ATOM 0 H3 GLY A 1 -8.646 -9.599 20.995 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -8.821 -12.395 20.077 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -10.153 -11.428 20.677 1.00 0.00 H new ATOM 8 N SER A 2 -8.805 -11.459 17.760 1.00 0.00 N ATOM 9 CA SER A 2 -8.945 -11.030 16.373 1.00 0.00 C ATOM 10 C SER A 2 -9.153 -12.229 15.453 1.00 0.00 C ATOM 11 O SER A 2 -8.255 -13.051 15.272 1.00 0.00 O ATOM 12 CB SER A 2 -7.709 -10.244 15.933 1.00 0.00 C ATOM 13 OG SER A 2 -8.012 -9.381 14.851 1.00 0.00 O ATOM 0 H SER A 2 -8.190 -12.262 17.893 1.00 0.00 H new ATOM 0 HA SER A 2 -9.821 -10.384 16.304 1.00 0.00 H new ATOM 0 HB2 SER A 2 -7.327 -9.661 16.771 1.00 0.00 H new ATOM 0 HB3 SER A 2 -6.919 -10.936 15.640 1.00 0.00 H new ATOM 0 HG SER A 2 -7.206 -8.889 14.590 1.00 0.00 H new ATOM 19 N SER A 3 -10.346 -12.322 14.873 1.00 0.00 N ATOM 20 CA SER A 3 -10.676 -13.422 13.974 1.00 0.00 C ATOM 21 C SER A 3 -10.107 -13.174 12.581 1.00 0.00 C ATOM 22 O SER A 3 -9.670 -12.068 12.264 1.00 0.00 O ATOM 23 CB SER A 3 -12.192 -13.606 13.893 1.00 0.00 C ATOM 24 OG SER A 3 -12.786 -12.596 13.097 1.00 0.00 O ATOM 0 H SER A 3 -11.100 -11.649 15.010 1.00 0.00 H new ATOM 0 HA SER A 3 -10.228 -14.332 14.374 1.00 0.00 H new ATOM 0 HB2 SER A 3 -12.421 -14.586 13.473 1.00 0.00 H new ATOM 0 HB3 SER A 3 -12.619 -13.581 14.896 1.00 0.00 H new ATOM 0 HG SER A 3 -13.755 -12.737 13.059 1.00 0.00 H new ATOM 30 N GLY A 4 -10.116 -14.213 11.751 1.00 0.00 N ATOM 31 CA GLY A 4 -9.598 -14.088 10.401 1.00 0.00 C ATOM 32 C GLY A 4 -9.947 -12.756 9.767 1.00 0.00 C ATOM 33 O GLY A 4 -11.118 -12.461 9.529 1.00 0.00 O ATOM 0 H GLY A 4 -10.473 -15.138 11.989 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -8.515 -14.206 10.419 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -9.996 -14.895 9.786 1.00 0.00 H new ATOM 37 N SER A 5 -8.927 -11.947 9.494 1.00 0.00 N ATOM 38 CA SER A 5 -9.132 -10.636 8.890 1.00 0.00 C ATOM 39 C SER A 5 -7.837 -10.112 8.276 1.00 0.00 C ATOM 40 O SER A 5 -6.915 -9.718 8.989 1.00 0.00 O ATOM 41 CB SER A 5 -9.653 -9.645 9.933 1.00 0.00 C ATOM 42 OG SER A 5 -10.945 -10.012 10.385 1.00 0.00 O ATOM 0 H SER A 5 -7.951 -12.177 9.682 1.00 0.00 H new ATOM 0 HA SER A 5 -9.873 -10.741 8.098 1.00 0.00 H new ATOM 0 HB2 SER A 5 -8.966 -9.607 10.778 1.00 0.00 H new ATOM 0 HB3 SER A 5 -9.685 -8.644 9.503 1.00 0.00 H new ATOM 0 HG SER A 5 -11.266 -10.781 9.869 1.00 0.00 H new ATOM 48 N SER A 6 -7.777 -10.112 6.948 1.00 0.00 N ATOM 49 CA SER A 6 -6.594 -9.641 6.237 1.00 0.00 C ATOM 50 C SER A 6 -6.687 -8.143 5.961 1.00 0.00 C ATOM 51 O SER A 6 -5.726 -7.402 6.166 1.00 0.00 O ATOM 52 CB SER A 6 -6.426 -10.404 4.922 1.00 0.00 C ATOM 53 OG SER A 6 -7.442 -10.056 3.997 1.00 0.00 O ATOM 0 H SER A 6 -8.533 -10.433 6.343 1.00 0.00 H new ATOM 0 HA SER A 6 -5.724 -9.823 6.868 1.00 0.00 H new ATOM 0 HB2 SER A 6 -5.448 -10.184 4.493 1.00 0.00 H new ATOM 0 HB3 SER A 6 -6.456 -11.477 5.114 1.00 0.00 H new ATOM 0 HG SER A 6 -7.311 -10.556 3.164 1.00 0.00 H new ATOM 59 N GLY A 7 -7.852 -7.705 5.494 1.00 0.00 N ATOM 60 CA GLY A 7 -8.050 -6.298 5.197 1.00 0.00 C ATOM 61 C GLY A 7 -7.936 -5.424 6.430 1.00 0.00 C ATOM 62 O GLY A 7 -7.356 -4.340 6.377 1.00 0.00 O ATOM 0 H GLY A 7 -8.662 -8.299 5.316 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -7.314 -5.978 4.459 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -9.033 -6.160 4.747 1.00 0.00 H new ATOM 66 N GLU A 8 -8.493 -5.895 7.541 1.00 0.00 N ATOM 67 CA GLU A 8 -8.453 -5.146 8.792 1.00 0.00 C ATOM 68 C GLU A 8 -7.237 -5.542 9.624 1.00 0.00 C ATOM 69 O GLU A 8 -7.354 -5.836 10.814 1.00 0.00 O ATOM 70 CB GLU A 8 -9.733 -5.382 9.595 1.00 0.00 C ATOM 71 CG GLU A 8 -9.993 -4.323 10.653 1.00 0.00 C ATOM 72 CD GLU A 8 -11.015 -4.764 11.682 1.00 0.00 C ATOM 73 OE1 GLU A 8 -10.752 -5.757 12.393 1.00 0.00 O ATOM 74 OE2 GLU A 8 -12.078 -4.116 11.776 1.00 0.00 O ATOM 0 H GLU A 8 -8.977 -6.791 7.601 1.00 0.00 H new ATOM 0 HA GLU A 8 -8.376 -4.086 8.549 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -10.580 -5.415 8.910 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -9.675 -6.358 10.077 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -9.057 -4.081 11.157 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -10.340 -3.410 10.170 1.00 0.00 H new ATOM 81 N SER A 9 -6.069 -5.547 8.990 1.00 0.00 N ATOM 82 CA SER A 9 -4.831 -5.910 9.670 1.00 0.00 C ATOM 83 C SER A 9 -4.478 -4.883 10.741 1.00 0.00 C ATOM 84 O SER A 9 -4.963 -3.751 10.717 1.00 0.00 O ATOM 85 CB SER A 9 -3.686 -6.027 8.662 1.00 0.00 C ATOM 86 OG SER A 9 -2.727 -6.980 9.087 1.00 0.00 O ATOM 0 H SER A 9 -5.954 -5.304 8.006 1.00 0.00 H new ATOM 0 HA SER A 9 -4.980 -6.876 10.153 1.00 0.00 H new ATOM 0 HB2 SER A 9 -4.083 -6.315 7.688 1.00 0.00 H new ATOM 0 HB3 SER A 9 -3.207 -5.056 8.537 1.00 0.00 H new ATOM 0 HG SER A 9 -2.007 -7.037 8.425 1.00 0.00 H new ATOM 92 N LEU A 10 -3.630 -5.286 11.681 1.00 0.00 N ATOM 93 CA LEU A 10 -3.210 -4.402 12.763 1.00 0.00 C ATOM 94 C LEU A 10 -1.760 -4.670 13.153 1.00 0.00 C ATOM 95 O LEU A 10 -1.254 -5.779 12.981 1.00 0.00 O ATOM 96 CB LEU A 10 -4.120 -4.584 13.979 1.00 0.00 C ATOM 97 CG LEU A 10 -5.623 -4.569 13.701 1.00 0.00 C ATOM 98 CD1 LEU A 10 -6.369 -5.377 14.751 1.00 0.00 C ATOM 99 CD2 LEU A 10 -6.143 -3.140 13.656 1.00 0.00 C ATOM 0 H LEU A 10 -3.220 -6.219 11.716 1.00 0.00 H new ATOM 0 HA LEU A 10 -3.288 -3.374 12.410 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.869 -5.531 14.457 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -3.896 -3.795 14.697 1.00 0.00 H new ATOM 0 HG LEU A 10 -5.797 -5.029 12.728 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -7.437 -5.354 14.536 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -6.017 -6.409 14.734 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -6.188 -4.948 15.737 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -7.215 -3.149 13.457 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -5.956 -2.654 14.614 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -5.632 -2.591 12.865 1.00 0.00 H new ATOM 111 N CYS A 11 -1.097 -3.647 13.683 1.00 0.00 N ATOM 112 CA CYS A 11 0.294 -3.772 14.100 1.00 0.00 C ATOM 113 C CYS A 11 0.419 -4.692 15.312 1.00 0.00 C ATOM 114 O CYS A 11 -0.411 -4.678 16.221 1.00 0.00 O ATOM 115 CB CYS A 11 0.875 -2.395 14.430 1.00 0.00 C ATOM 116 SG CYS A 11 1.769 -1.614 13.048 1.00 0.00 S ATOM 0 H CYS A 11 -1.501 -2.723 13.834 1.00 0.00 H new ATOM 0 HA CYS A 11 0.856 -4.209 13.275 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.065 -1.736 14.743 1.00 0.00 H new ATOM 0 HB3 CYS A 11 1.553 -2.492 15.278 1.00 0.00 H new ATOM 121 N PRO A 12 1.480 -5.511 15.325 1.00 0.00 N ATOM 122 CA PRO A 12 1.740 -6.453 16.419 1.00 0.00 C ATOM 123 C PRO A 12 2.145 -5.747 17.708 1.00 0.00 C ATOM 124 O PRO A 12 2.305 -6.382 18.750 1.00 0.00 O ATOM 125 CB PRO A 12 2.897 -7.303 15.888 1.00 0.00 C ATOM 126 CG PRO A 12 3.585 -6.429 14.897 1.00 0.00 C ATOM 127 CD PRO A 12 2.510 -5.582 14.275 1.00 0.00 C ATOM 0 HA PRO A 12 0.853 -7.031 16.679 1.00 0.00 H new ATOM 0 HB2 PRO A 12 3.572 -7.599 16.691 1.00 0.00 H new ATOM 0 HB3 PRO A 12 2.534 -8.220 15.423 1.00 0.00 H new ATOM 0 HG2 PRO A 12 4.339 -5.809 15.381 1.00 0.00 H new ATOM 0 HG3 PRO A 12 4.099 -7.024 14.142 1.00 0.00 H new ATOM 0 HD2 PRO A 12 2.882 -4.592 14.009 1.00 0.00 H new ATOM 0 HD3 PRO A 12 2.122 -6.032 13.361 1.00 0.00 H new ATOM 135 N GLN A 13 2.309 -4.430 17.630 1.00 0.00 N ATOM 136 CA GLN A 13 2.696 -3.638 18.791 1.00 0.00 C ATOM 137 C GLN A 13 1.724 -2.484 19.012 1.00 0.00 C ATOM 138 O GLN A 13 1.251 -2.262 20.127 1.00 0.00 O ATOM 139 CB GLN A 13 4.116 -3.098 18.617 1.00 0.00 C ATOM 140 CG GLN A 13 5.198 -4.094 19.004 1.00 0.00 C ATOM 141 CD GLN A 13 5.428 -4.153 20.501 1.00 0.00 C ATOM 142 OE1 GLN A 13 6.057 -3.266 21.079 1.00 0.00 O ATOM 143 NE2 GLN A 13 4.919 -5.201 21.138 1.00 0.00 N ATOM 0 H GLN A 13 2.180 -3.889 16.775 1.00 0.00 H new ATOM 0 HA GLN A 13 2.667 -4.286 19.667 1.00 0.00 H new ATOM 0 HB2 GLN A 13 4.259 -2.805 17.577 1.00 0.00 H new ATOM 0 HB3 GLN A 13 4.230 -2.198 19.221 1.00 0.00 H new ATOM 0 HG2 GLN A 13 4.920 -5.085 18.644 1.00 0.00 H new ATOM 0 HG3 GLN A 13 6.130 -3.824 18.507 1.00 0.00 H new ATOM 0 HE21 GLN A 13 4.405 -5.913 20.619 1.00 0.00 H new ATOM 0 HE22 GLN A 13 5.042 -5.294 22.146 1.00 0.00 H new ATOM 152 N HIS A 14 1.430 -1.752 17.942 1.00 0.00 N ATOM 153 CA HIS A 14 0.514 -0.619 18.019 1.00 0.00 C ATOM 154 C HIS A 14 -0.934 -1.082 17.884 1.00 0.00 C ATOM 155 O HIS A 14 -1.866 -0.337 18.190 1.00 0.00 O ATOM 156 CB HIS A 14 0.839 0.402 16.928 1.00 0.00 C ATOM 157 CG HIS A 14 2.289 0.769 16.865 1.00 0.00 C ATOM 158 ND1 HIS A 14 3.176 0.181 15.988 1.00 0.00 N ATOM 159 CD2 HIS A 14 3.006 1.672 17.574 1.00 0.00 C ATOM 160 CE1 HIS A 14 4.377 0.705 16.162 1.00 0.00 C ATOM 161 NE2 HIS A 14 4.300 1.612 17.119 1.00 0.00 N ATOM 0 H HIS A 14 1.812 -1.923 17.012 1.00 0.00 H new ATOM 0 HA HIS A 14 0.638 -0.149 18.994 1.00 0.00 H new ATOM 0 HB2 HIS A 14 0.532 -0.000 15.962 1.00 0.00 H new ATOM 0 HB3 HIS A 14 0.251 1.304 17.099 1.00 0.00 H new ATOM 0 HD2 HIS A 14 2.630 2.319 18.353 1.00 0.00 H new ATOM 0 HE1 HIS A 14 5.269 0.437 15.615 1.00 0.00 H new ATOM 0 HE2 HIS A 14 5.076 2.177 17.464 1.00 0.00 H new ATOM 169 N HIS A 15 -1.116 -2.316 17.424 1.00 0.00 N ATOM 170 CA HIS A 15 -2.450 -2.878 17.248 1.00 0.00 C ATOM 171 C HIS A 15 -3.381 -1.869 16.583 1.00 0.00 C ATOM 172 O HIS A 15 -4.544 -1.739 16.964 1.00 0.00 O ATOM 173 CB HIS A 15 -3.026 -3.309 18.597 1.00 0.00 C ATOM 174 CG HIS A 15 -2.217 -4.365 19.285 1.00 0.00 C ATOM 175 ND1 HIS A 15 -0.879 -4.560 19.338 1.00 0.00 N flip ATOM 176 CD2 HIS A 15 -2.781 -5.381 20.027 1.00 0.00 C flip ATOM 177 CE1 HIS A 15 -0.660 -5.678 20.104 1.00 0.00 C flip ATOM 178 NE2 HIS A 15 -1.824 -6.154 20.508 1.00 0.00 N flip ATOM 0 H HIS A 15 -0.356 -2.946 17.166 1.00 0.00 H new ATOM 0 HA HIS A 15 -2.368 -3.751 16.601 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -3.098 -2.437 19.247 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -4.040 -3.680 18.448 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -3.839 -5.523 20.189 1.00 0.00 H new ATOM 0 HE1 HIS A 15 0.306 -6.100 20.338 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -1.961 -6.979 21.092 1.00 0.00 H new ATOM 186 N GLU A 16 -2.861 -1.157 15.588 1.00 0.00 N ATOM 187 CA GLU A 16 -3.646 -0.158 14.872 1.00 0.00 C ATOM 188 C GLU A 16 -3.829 -0.556 13.410 1.00 0.00 C ATOM 189 O GLU A 16 -2.988 -1.247 12.834 1.00 0.00 O ATOM 190 CB GLU A 16 -2.971 1.212 14.958 1.00 0.00 C ATOM 191 CG GLU A 16 -3.173 1.907 16.294 1.00 0.00 C ATOM 192 CD GLU A 16 -3.180 3.418 16.171 1.00 0.00 C ATOM 193 OE1 GLU A 16 -2.379 3.953 15.376 1.00 0.00 O ATOM 194 OE2 GLU A 16 -3.988 4.067 16.869 1.00 0.00 O ATOM 0 H GLU A 16 -1.900 -1.253 15.260 1.00 0.00 H new ATOM 0 HA GLU A 16 -4.628 -0.101 15.341 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -1.903 1.093 14.778 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -3.359 1.850 14.164 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -4.115 1.578 16.732 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -2.381 1.606 16.979 1.00 0.00 H new ATOM 201 N ALA A 17 -4.933 -0.115 12.817 1.00 0.00 N ATOM 202 CA ALA A 17 -5.226 -0.424 11.422 1.00 0.00 C ATOM 203 C ALA A 17 -4.028 -0.118 10.529 1.00 0.00 C ATOM 204 O ALA A 17 -3.561 1.020 10.468 1.00 0.00 O ATOM 205 CB ALA A 17 -6.447 0.354 10.955 1.00 0.00 C ATOM 0 H ALA A 17 -5.639 0.457 13.280 1.00 0.00 H new ATOM 0 HA ALA A 17 -5.438 -1.491 11.348 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -6.654 0.114 9.912 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -7.307 0.083 11.568 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -6.256 1.423 11.050 1.00 0.00 H new ATOM 211 N LEU A 18 -3.536 -1.140 9.838 1.00 0.00 N ATOM 212 CA LEU A 18 -2.391 -0.981 8.948 1.00 0.00 C ATOM 213 C LEU A 18 -2.825 -0.418 7.599 1.00 0.00 C ATOM 214 O LEU A 18 -3.113 -1.167 6.665 1.00 0.00 O ATOM 215 CB LEU A 18 -1.684 -2.323 8.750 1.00 0.00 C ATOM 216 CG LEU A 18 -1.290 -3.069 10.025 1.00 0.00 C ATOM 217 CD1 LEU A 18 -0.726 -4.440 9.688 1.00 0.00 C ATOM 218 CD2 LEU A 18 -0.283 -2.258 10.828 1.00 0.00 C ATOM 0 H LEU A 18 -3.912 -2.087 9.877 1.00 0.00 H new ATOM 0 HA LEU A 18 -1.698 -0.277 9.409 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -2.334 -2.970 8.161 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.784 -2.153 8.160 1.00 0.00 H new ATOM 0 HG LEU A 18 -2.184 -3.206 10.634 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -0.451 -4.956 10.608 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -1.478 -5.022 9.156 1.00 0.00 H new ATOM 0 HD13 LEU A 18 0.156 -4.326 9.058 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -0.014 -2.804 11.732 1.00 0.00 H new ATOM 0 HD22 LEU A 18 0.610 -2.089 10.227 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -0.723 -1.299 11.101 1.00 0.00 H new ATOM 230 N SER A 19 -2.868 0.907 7.502 1.00 0.00 N ATOM 231 CA SER A 19 -3.268 1.572 6.267 1.00 0.00 C ATOM 232 C SER A 19 -2.051 2.106 5.519 1.00 0.00 C ATOM 233 O SER A 19 -2.153 3.056 4.742 1.00 0.00 O ATOM 234 CB SER A 19 -4.238 2.715 6.570 1.00 0.00 C ATOM 235 OG SER A 19 -5.436 2.229 7.149 1.00 0.00 O ATOM 0 H SER A 19 -2.631 1.542 8.264 1.00 0.00 H new ATOM 0 HA SER A 19 -3.768 0.839 5.634 1.00 0.00 H new ATOM 0 HB2 SER A 19 -3.766 3.426 7.248 1.00 0.00 H new ATOM 0 HB3 SER A 19 -4.468 3.254 5.651 1.00 0.00 H new ATOM 0 HG SER A 19 -6.038 2.980 7.334 1.00 0.00 H new ATOM 241 N LEU A 20 -0.899 1.490 5.759 1.00 0.00 N ATOM 242 CA LEU A 20 0.340 1.902 5.109 1.00 0.00 C ATOM 243 C LEU A 20 1.215 0.695 4.789 1.00 0.00 C ATOM 244 O LEU A 20 1.060 -0.373 5.383 1.00 0.00 O ATOM 245 CB LEU A 20 1.106 2.880 6.001 1.00 0.00 C ATOM 246 CG LEU A 20 0.656 4.340 5.938 1.00 0.00 C ATOM 247 CD1 LEU A 20 1.526 5.206 6.835 1.00 0.00 C ATOM 248 CD2 LEU A 20 0.693 4.848 4.504 1.00 0.00 C ATOM 0 H LEU A 20 -0.797 0.703 6.400 1.00 0.00 H new ATOM 0 HA LEU A 20 0.083 2.398 4.173 1.00 0.00 H new ATOM 0 HB2 LEU A 20 1.024 2.540 7.033 1.00 0.00 H new ATOM 0 HB3 LEU A 20 2.162 2.834 5.733 1.00 0.00 H new ATOM 0 HG LEU A 20 -0.372 4.399 6.297 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.191 6.242 6.777 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.448 4.856 7.865 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.564 5.142 6.507 1.00 0.00 H new ATOM 0 HD21 LEU A 20 0.370 5.889 4.478 1.00 0.00 H new ATOM 0 HD22 LEU A 20 1.710 4.774 4.118 1.00 0.00 H new ATOM 0 HD23 LEU A 20 0.026 4.245 3.887 1.00 0.00 H new ATOM 260 N PHE A 21 2.138 0.871 3.849 1.00 0.00 N ATOM 261 CA PHE A 21 3.040 -0.203 3.451 1.00 0.00 C ATOM 262 C PHE A 21 4.412 0.349 3.076 1.00 0.00 C ATOM 263 O PHE A 21 4.536 1.168 2.165 1.00 0.00 O ATOM 264 CB PHE A 21 2.451 -0.982 2.273 1.00 0.00 C ATOM 265 CG PHE A 21 3.443 -1.882 1.593 1.00 0.00 C ATOM 266 CD1 PHE A 21 3.769 -3.113 2.138 1.00 0.00 C ATOM 267 CD2 PHE A 21 4.051 -1.496 0.409 1.00 0.00 C ATOM 268 CE1 PHE A 21 4.681 -3.944 1.515 1.00 0.00 C ATOM 269 CE2 PHE A 21 4.964 -2.322 -0.218 1.00 0.00 C ATOM 270 CZ PHE A 21 5.280 -3.547 0.336 1.00 0.00 C ATOM 0 H PHE A 21 2.281 1.748 3.348 1.00 0.00 H new ATOM 0 HA PHE A 21 3.159 -0.877 4.300 1.00 0.00 H new ATOM 0 HB2 PHE A 21 1.612 -1.581 2.627 1.00 0.00 H new ATOM 0 HB3 PHE A 21 2.053 -0.276 1.544 1.00 0.00 H new ATOM 0 HD1 PHE A 21 3.305 -3.427 3.061 1.00 0.00 H new ATOM 0 HD2 PHE A 21 3.808 -0.539 -0.028 1.00 0.00 H new ATOM 0 HE1 PHE A 21 4.925 -4.902 1.950 1.00 0.00 H new ATOM 0 HE2 PHE A 21 5.430 -2.010 -1.141 1.00 0.00 H new ATOM 0 HZ PHE A 21 5.994 -4.193 -0.152 1.00 0.00 H new ATOM 280 N CYS A 22 5.440 -0.105 3.785 1.00 0.00 N ATOM 281 CA CYS A 22 6.803 0.342 3.529 1.00 0.00 C ATOM 282 C CYS A 22 7.446 -0.480 2.415 1.00 0.00 C ATOM 283 O CYS A 22 7.765 -1.654 2.602 1.00 0.00 O ATOM 284 CB CYS A 22 7.644 0.240 4.803 1.00 0.00 C ATOM 285 SG CYS A 22 9.249 1.096 4.706 1.00 0.00 S ATOM 0 H CYS A 22 5.354 -0.783 4.542 1.00 0.00 H new ATOM 0 HA CYS A 22 6.762 1.384 3.211 1.00 0.00 H new ATOM 0 HB2 CYS A 22 7.074 0.653 5.636 1.00 0.00 H new ATOM 0 HB3 CYS A 22 7.819 -0.812 5.027 1.00 0.00 H new ATOM 290 N TYR A 23 7.632 0.146 1.258 1.00 0.00 N ATOM 291 CA TYR A 23 8.234 -0.528 0.114 1.00 0.00 C ATOM 292 C TYR A 23 9.593 -1.117 0.481 1.00 0.00 C ATOM 293 O TYR A 23 9.958 -2.197 0.020 1.00 0.00 O ATOM 294 CB TYR A 23 8.387 0.447 -1.055 1.00 0.00 C ATOM 295 CG TYR A 23 7.205 0.451 -1.998 1.00 0.00 C ATOM 296 CD1 TYR A 23 6.978 -0.612 -2.863 1.00 0.00 C ATOM 297 CD2 TYR A 23 6.317 1.519 -2.025 1.00 0.00 C ATOM 298 CE1 TYR A 23 5.900 -0.612 -3.727 1.00 0.00 C ATOM 299 CE2 TYR A 23 5.235 1.527 -2.884 1.00 0.00 C ATOM 300 CZ TYR A 23 5.031 0.460 -3.733 1.00 0.00 C ATOM 301 OH TYR A 23 3.956 0.465 -4.592 1.00 0.00 O ATOM 0 H TYR A 23 7.375 1.118 1.088 1.00 0.00 H new ATOM 0 HA TYR A 23 7.574 -1.343 -0.184 1.00 0.00 H new ATOM 0 HB2 TYR A 23 8.531 1.453 -0.662 1.00 0.00 H new ATOM 0 HB3 TYR A 23 9.287 0.192 -1.615 1.00 0.00 H new ATOM 0 HD1 TYR A 23 7.656 -1.453 -2.860 1.00 0.00 H new ATOM 0 HD2 TYR A 23 6.475 2.358 -1.363 1.00 0.00 H new ATOM 0 HE1 TYR A 23 5.738 -1.446 -4.394 1.00 0.00 H new ATOM 0 HE2 TYR A 23 4.553 2.364 -2.890 1.00 0.00 H new ATOM 0 HH TYR A 23 3.443 1.291 -4.469 1.00 0.00 H new ATOM 311 N GLU A 24 10.336 -0.397 1.316 1.00 0.00 N ATOM 312 CA GLU A 24 11.655 -0.847 1.745 1.00 0.00 C ATOM 313 C GLU A 24 11.549 -2.119 2.582 1.00 0.00 C ATOM 314 O GLU A 24 12.142 -3.145 2.248 1.00 0.00 O ATOM 315 CB GLU A 24 12.356 0.249 2.550 1.00 0.00 C ATOM 316 CG GLU A 24 13.193 1.189 1.698 1.00 0.00 C ATOM 317 CD GLU A 24 12.345 2.128 0.862 1.00 0.00 C ATOM 318 OE1 GLU A 24 11.197 1.760 0.536 1.00 0.00 O ATOM 319 OE2 GLU A 24 12.830 3.231 0.532 1.00 0.00 O ATOM 0 H GLU A 24 10.047 0.499 1.708 1.00 0.00 H new ATOM 0 HA GLU A 24 12.244 -1.066 0.854 1.00 0.00 H new ATOM 0 HB2 GLU A 24 11.606 0.830 3.087 1.00 0.00 H new ATOM 0 HB3 GLU A 24 12.996 -0.216 3.300 1.00 0.00 H new ATOM 0 HG2 GLU A 24 13.847 1.774 2.344 1.00 0.00 H new ATOM 0 HG3 GLU A 24 13.835 0.603 1.041 1.00 0.00 H new ATOM 326 N ASP A 25 10.792 -2.042 3.671 1.00 0.00 N ATOM 327 CA ASP A 25 10.607 -3.186 4.556 1.00 0.00 C ATOM 328 C ASP A 25 9.577 -4.155 3.985 1.00 0.00 C ATOM 329 O ASP A 25 9.232 -5.153 4.617 1.00 0.00 O ATOM 330 CB ASP A 25 10.171 -2.718 5.945 1.00 0.00 C ATOM 331 CG ASP A 25 11.110 -1.681 6.528 1.00 0.00 C ATOM 332 OD1 ASP A 25 12.338 -1.902 6.484 1.00 0.00 O ATOM 333 OD2 ASP A 25 10.617 -0.649 7.030 1.00 0.00 O ATOM 0 H ASP A 25 10.297 -1.199 3.962 1.00 0.00 H new ATOM 0 HA ASP A 25 11.561 -3.707 4.640 1.00 0.00 H new ATOM 0 HB2 ASP A 25 9.166 -2.301 5.886 1.00 0.00 H new ATOM 0 HB3 ASP A 25 10.121 -3.576 6.615 1.00 0.00 H new ATOM 338 N GLN A 26 9.088 -3.852 2.786 1.00 0.00 N ATOM 339 CA GLN A 26 8.095 -4.696 2.131 1.00 0.00 C ATOM 340 C GLN A 26 7.143 -5.309 3.153 1.00 0.00 C ATOM 341 O GLN A 26 6.914 -6.518 3.154 1.00 0.00 O ATOM 342 CB GLN A 26 8.784 -5.802 1.330 1.00 0.00 C ATOM 343 CG GLN A 26 9.318 -5.336 -0.015 1.00 0.00 C ATOM 344 CD GLN A 26 8.214 -5.024 -1.006 1.00 0.00 C ATOM 345 OE1 GLN A 26 7.474 -5.913 -1.428 1.00 0.00 O ATOM 346 NE2 GLN A 26 8.098 -3.757 -1.383 1.00 0.00 N ATOM 0 H GLN A 26 9.363 -3.029 2.249 1.00 0.00 H new ATOM 0 HA GLN A 26 7.516 -4.072 1.451 1.00 0.00 H new ATOM 0 HB2 GLN A 26 9.608 -6.206 1.918 1.00 0.00 H new ATOM 0 HB3 GLN A 26 8.078 -6.616 1.169 1.00 0.00 H new ATOM 0 HG2 GLN A 26 9.932 -4.447 0.131 1.00 0.00 H new ATOM 0 HG3 GLN A 26 9.967 -6.107 -0.431 1.00 0.00 H new ATOM 0 HE21 GLN A 26 8.733 -3.053 -1.008 1.00 0.00 H new ATOM 0 HE22 GLN A 26 7.373 -3.487 -2.048 1.00 0.00 H new ATOM 355 N GLU A 27 6.592 -4.467 4.021 1.00 0.00 N ATOM 356 CA GLU A 27 5.665 -4.928 5.048 1.00 0.00 C ATOM 357 C GLU A 27 4.567 -3.896 5.293 1.00 0.00 C ATOM 358 O GLU A 27 4.699 -2.733 4.915 1.00 0.00 O ATOM 359 CB GLU A 27 6.414 -5.210 6.352 1.00 0.00 C ATOM 360 CG GLU A 27 7.018 -3.970 6.988 1.00 0.00 C ATOM 361 CD GLU A 27 8.099 -4.300 7.999 1.00 0.00 C ATOM 362 OE1 GLU A 27 8.801 -5.315 7.805 1.00 0.00 O ATOM 363 OE2 GLU A 27 8.244 -3.545 8.982 1.00 0.00 O ATOM 0 H GLU A 27 6.771 -3.463 4.034 1.00 0.00 H new ATOM 0 HA GLU A 27 5.202 -5.850 4.696 1.00 0.00 H new ATOM 0 HB2 GLU A 27 5.729 -5.675 7.061 1.00 0.00 H new ATOM 0 HB3 GLU A 27 7.208 -5.931 6.156 1.00 0.00 H new ATOM 0 HG2 GLU A 27 7.437 -3.334 6.208 1.00 0.00 H new ATOM 0 HG3 GLU A 27 6.230 -3.397 7.478 1.00 0.00 H new ATOM 370 N ALA A 28 3.484 -4.333 5.927 1.00 0.00 N ATOM 371 CA ALA A 28 2.364 -3.449 6.224 1.00 0.00 C ATOM 372 C ALA A 28 2.427 -2.947 7.662 1.00 0.00 C ATOM 373 O ALA A 28 2.299 -3.724 8.608 1.00 0.00 O ATOM 374 CB ALA A 28 1.045 -4.164 5.970 1.00 0.00 C ATOM 0 H ALA A 28 3.359 -5.294 6.245 1.00 0.00 H new ATOM 0 HA ALA A 28 2.430 -2.585 5.562 1.00 0.00 H new ATOM 0 HB1 ALA A 28 0.217 -3.492 6.196 1.00 0.00 H new ATOM 0 HB2 ALA A 28 0.991 -4.467 4.924 1.00 0.00 H new ATOM 0 HB3 ALA A 28 0.981 -5.046 6.607 1.00 0.00 H new ATOM 380 N VAL A 29 2.626 -1.642 7.821 1.00 0.00 N ATOM 381 CA VAL A 29 2.705 -1.036 9.145 1.00 0.00 C ATOM 382 C VAL A 29 1.540 -0.082 9.384 1.00 0.00 C ATOM 383 O VAL A 29 0.739 0.175 8.484 1.00 0.00 O ATOM 384 CB VAL A 29 4.028 -0.269 9.332 1.00 0.00 C ATOM 385 CG1 VAL A 29 5.202 -1.235 9.386 1.00 0.00 C ATOM 386 CG2 VAL A 29 4.216 0.749 8.218 1.00 0.00 C ATOM 0 H VAL A 29 2.735 -0.984 7.049 1.00 0.00 H new ATOM 0 HA VAL A 29 2.659 -1.850 9.869 1.00 0.00 H new ATOM 0 HB VAL A 29 3.986 0.268 10.280 1.00 0.00 H new ATOM 0 HG11 VAL A 29 6.128 -0.675 9.518 1.00 0.00 H new ATOM 0 HG12 VAL A 29 5.070 -1.921 10.222 1.00 0.00 H new ATOM 0 HG13 VAL A 29 5.250 -1.801 8.456 1.00 0.00 H new ATOM 0 HG21 VAL A 29 5.156 1.281 8.366 1.00 0.00 H new ATOM 0 HG22 VAL A 29 4.237 0.236 7.256 1.00 0.00 H new ATOM 0 HG23 VAL A 29 3.390 1.460 8.232 1.00 0.00 H new ATOM 396 N CYS A 30 1.450 0.440 10.602 1.00 0.00 N ATOM 397 CA CYS A 30 0.383 1.365 10.961 1.00 0.00 C ATOM 398 C CYS A 30 0.814 2.810 10.728 1.00 0.00 C ATOM 399 O CYS A 30 1.945 3.074 10.317 1.00 0.00 O ATOM 400 CB CYS A 30 -0.018 1.171 12.425 1.00 0.00 C ATOM 401 SG CYS A 30 1.178 1.849 13.620 1.00 0.00 S ATOM 0 H CYS A 30 2.104 0.238 11.358 1.00 0.00 H new ATOM 0 HA CYS A 30 -0.476 1.153 10.325 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -0.987 1.642 12.590 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -0.144 0.106 12.618 1.00 0.00 H new ATOM 406 N LEU A 31 -0.093 3.743 10.994 1.00 0.00 N ATOM 407 CA LEU A 31 0.193 5.162 10.814 1.00 0.00 C ATOM 408 C LEU A 31 1.427 5.574 11.609 1.00 0.00 C ATOM 409 O LEU A 31 2.401 6.077 11.047 1.00 0.00 O ATOM 410 CB LEU A 31 -1.010 6.004 11.245 1.00 0.00 C ATOM 411 CG LEU A 31 -0.874 7.515 11.057 1.00 0.00 C ATOM 412 CD1 LEU A 31 -2.237 8.150 10.830 1.00 0.00 C ATOM 413 CD2 LEU A 31 -0.186 8.142 12.261 1.00 0.00 C ATOM 0 H LEU A 31 -1.033 3.543 11.335 1.00 0.00 H new ATOM 0 HA LEU A 31 0.390 5.336 9.756 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -1.883 5.666 10.687 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -1.208 5.806 12.298 1.00 0.00 H new ATOM 0 HG LEU A 31 -0.260 7.698 10.176 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -2.120 9.226 10.698 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -2.693 7.723 9.937 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -2.876 7.957 11.692 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -0.098 9.218 12.110 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -0.774 7.949 13.158 1.00 0.00 H new ATOM 0 HD23 LEU A 31 0.807 7.709 12.379 1.00 0.00 H new ATOM 425 N ILE A 32 1.381 5.356 12.919 1.00 0.00 N ATOM 426 CA ILE A 32 2.497 5.702 13.791 1.00 0.00 C ATOM 427 C ILE A 32 3.820 5.214 13.210 1.00 0.00 C ATOM 428 O ILE A 32 4.763 5.989 13.049 1.00 0.00 O ATOM 429 CB ILE A 32 2.317 5.105 15.199 1.00 0.00 C ATOM 430 CG1 ILE A 32 1.013 5.605 15.826 1.00 0.00 C ATOM 431 CG2 ILE A 32 3.505 5.461 16.081 1.00 0.00 C ATOM 432 CD1 ILE A 32 0.397 4.625 16.799 1.00 0.00 C ATOM 0 H ILE A 32 0.583 4.941 13.400 1.00 0.00 H new ATOM 0 HA ILE A 32 2.514 6.789 13.865 1.00 0.00 H new ATOM 0 HB ILE A 32 2.265 4.020 15.113 1.00 0.00 H new ATOM 0 HG12 ILE A 32 1.205 6.546 16.342 1.00 0.00 H new ATOM 0 HG13 ILE A 32 0.296 5.817 15.033 1.00 0.00 H new ATOM 0 HG21 ILE A 32 3.363 5.032 17.073 1.00 0.00 H new ATOM 0 HG22 ILE A 32 4.418 5.061 15.640 1.00 0.00 H new ATOM 0 HG23 ILE A 32 3.586 6.545 16.163 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -0.524 5.045 17.204 1.00 0.00 H new ATOM 0 HD12 ILE A 32 0.174 3.691 16.283 1.00 0.00 H new ATOM 0 HD13 ILE A 32 1.096 4.431 17.612 1.00 0.00 H new ATOM 444 N CYS A 33 3.881 3.925 12.894 1.00 0.00 N ATOM 445 CA CYS A 33 5.088 3.333 12.329 1.00 0.00 C ATOM 446 C CYS A 33 5.651 4.207 11.212 1.00 0.00 C ATOM 447 O CYS A 33 6.858 4.436 11.139 1.00 0.00 O ATOM 448 CB CYS A 33 4.790 1.931 11.793 1.00 0.00 C ATOM 449 SG CYS A 33 4.889 0.617 13.050 1.00 0.00 S ATOM 0 H CYS A 33 3.109 3.270 13.019 1.00 0.00 H new ATOM 0 HA CYS A 33 5.833 3.262 13.121 1.00 0.00 H new ATOM 0 HB2 CYS A 33 3.792 1.926 11.355 1.00 0.00 H new ATOM 0 HB3 CYS A 33 5.491 1.704 10.990 1.00 0.00 H new ATOM 454 N ALA A 34 4.768 4.693 10.346 1.00 0.00 N ATOM 455 CA ALA A 34 5.177 5.544 9.235 1.00 0.00 C ATOM 456 C ALA A 34 6.164 6.611 9.695 1.00 0.00 C ATOM 457 O ALA A 34 7.247 6.754 9.128 1.00 0.00 O ATOM 458 CB ALA A 34 3.960 6.190 8.590 1.00 0.00 C ATOM 0 H ALA A 34 3.765 4.512 10.392 1.00 0.00 H new ATOM 0 HA ALA A 34 5.678 4.919 8.496 1.00 0.00 H new ATOM 0 HB1 ALA A 34 4.280 6.823 7.762 1.00 0.00 H new ATOM 0 HB2 ALA A 34 3.291 5.414 8.217 1.00 0.00 H new ATOM 0 HB3 ALA A 34 3.436 6.796 9.329 1.00 0.00 H new ATOM 464 N ILE A 35 5.782 7.358 10.725 1.00 0.00 N ATOM 465 CA ILE A 35 6.634 8.413 11.261 1.00 0.00 C ATOM 466 C ILE A 35 8.108 8.035 11.157 1.00 0.00 C ATOM 467 O ILE A 35 8.896 8.739 10.526 1.00 0.00 O ATOM 468 CB ILE A 35 6.296 8.716 12.733 1.00 0.00 C ATOM 469 CG1 ILE A 35 4.891 9.310 12.845 1.00 0.00 C ATOM 470 CG2 ILE A 35 7.327 9.664 13.328 1.00 0.00 C ATOM 471 CD1 ILE A 35 4.360 9.343 14.261 1.00 0.00 C ATOM 0 H ILE A 35 4.888 7.253 11.205 1.00 0.00 H new ATOM 0 HA ILE A 35 6.447 9.305 10.663 1.00 0.00 H new ATOM 0 HB ILE A 35 6.321 7.783 13.296 1.00 0.00 H new ATOM 0 HG12 ILE A 35 4.901 10.324 12.446 1.00 0.00 H new ATOM 0 HG13 ILE A 35 4.209 8.730 12.223 1.00 0.00 H new ATOM 0 HG21 ILE A 35 7.075 9.869 14.368 1.00 0.00 H new ATOM 0 HG22 ILE A 35 8.315 9.206 13.277 1.00 0.00 H new ATOM 0 HG23 ILE A 35 7.331 10.597 12.765 1.00 0.00 H new ATOM 0 HD11 ILE A 35 3.360 9.776 14.265 1.00 0.00 H new ATOM 0 HD12 ILE A 35 4.317 8.328 14.657 1.00 0.00 H new ATOM 0 HD13 ILE A 35 5.020 9.948 14.883 1.00 0.00 H new ATOM 483 N SER A 36 8.472 6.918 11.778 1.00 0.00 N ATOM 484 CA SER A 36 9.852 6.446 11.757 1.00 0.00 C ATOM 485 C SER A 36 10.354 6.299 10.324 1.00 0.00 C ATOM 486 O SER A 36 11.378 6.871 9.951 1.00 0.00 O ATOM 487 CB SER A 36 9.967 5.108 12.489 1.00 0.00 C ATOM 488 OG SER A 36 11.261 4.551 12.333 1.00 0.00 O ATOM 0 H SER A 36 7.831 6.323 12.302 1.00 0.00 H new ATOM 0 HA SER A 36 10.470 7.185 12.266 1.00 0.00 H new ATOM 0 HB2 SER A 36 9.754 5.250 13.549 1.00 0.00 H new ATOM 0 HB3 SER A 36 9.220 4.414 12.104 1.00 0.00 H new ATOM 0 HG SER A 36 11.309 3.697 12.811 1.00 0.00 H new ATOM 494 N HIS A 37 9.624 5.528 9.524 1.00 0.00 N ATOM 495 CA HIS A 37 9.993 5.305 8.130 1.00 0.00 C ATOM 496 C HIS A 37 10.218 6.631 7.409 1.00 0.00 C ATOM 497 O HIS A 37 11.316 6.909 6.925 1.00 0.00 O ATOM 498 CB HIS A 37 8.908 4.500 7.415 1.00 0.00 C ATOM 499 CG HIS A 37 8.618 3.180 8.062 1.00 0.00 C ATOM 500 ND1 HIS A 37 9.434 2.078 7.921 1.00 0.00 N ATOM 501 CD2 HIS A 37 7.595 2.790 8.858 1.00 0.00 C ATOM 502 CE1 HIS A 37 8.925 1.066 8.601 1.00 0.00 C ATOM 503 NE2 HIS A 37 7.809 1.473 9.179 1.00 0.00 N ATOM 0 H HIS A 37 8.774 5.047 9.817 1.00 0.00 H new ATOM 0 HA HIS A 37 10.925 4.739 8.113 1.00 0.00 H new ATOM 0 HB2 HIS A 37 7.991 5.089 7.383 1.00 0.00 H new ATOM 0 HB3 HIS A 37 9.214 4.330 6.383 1.00 0.00 H new ATOM 0 HD2 HIS A 37 6.765 3.401 9.180 1.00 0.00 H new ATOM 0 HE1 HIS A 37 9.349 0.075 8.672 1.00 0.00 H new ATOM 0 HE2 HIS A 37 7.204 0.901 9.768 1.00 0.00 H new ATOM 511 N THR A 38 9.170 7.447 7.341 1.00 0.00 N ATOM 512 CA THR A 38 9.252 8.742 6.677 1.00 0.00 C ATOM 513 C THR A 38 10.479 9.520 7.139 1.00 0.00 C ATOM 514 O THR A 38 11.061 10.292 6.377 1.00 0.00 O ATOM 515 CB THR A 38 7.993 9.588 6.940 1.00 0.00 C ATOM 516 OG1 THR A 38 7.753 9.686 8.349 1.00 0.00 O ATOM 517 CG2 THR A 38 6.779 8.980 6.255 1.00 0.00 C ATOM 0 H THR A 38 8.255 7.234 7.738 1.00 0.00 H new ATOM 0 HA THR A 38 9.332 8.545 5.608 1.00 0.00 H new ATOM 0 HB THR A 38 8.160 10.584 6.530 1.00 0.00 H new ATOM 0 HG1 THR A 38 8.400 9.129 8.831 1.00 0.00 H new ATOM 0 HG21 THR A 38 5.902 9.595 6.455 1.00 0.00 H new ATOM 0 HG22 THR A 38 6.953 8.935 5.180 1.00 0.00 H new ATOM 0 HG23 THR A 38 6.611 7.973 6.638 1.00 0.00 H new ATOM 525 N HIS A 39 10.869 9.311 8.393 1.00 0.00 N ATOM 526 CA HIS A 39 12.029 9.992 8.956 1.00 0.00 C ATOM 527 C HIS A 39 13.324 9.321 8.508 1.00 0.00 C ATOM 528 O HIS A 39 14.345 9.983 8.319 1.00 0.00 O ATOM 529 CB HIS A 39 11.949 10.004 10.483 1.00 0.00 C ATOM 530 CG HIS A 39 11.223 11.192 11.035 1.00 0.00 C ATOM 531 ND1 HIS A 39 11.453 11.693 12.299 1.00 0.00 N ATOM 532 CD2 HIS A 39 10.269 11.980 10.488 1.00 0.00 C ATOM 533 CE1 HIS A 39 10.670 12.737 12.505 1.00 0.00 C ATOM 534 NE2 HIS A 39 9.942 12.932 11.421 1.00 0.00 N ATOM 0 H HIS A 39 10.399 8.676 9.038 1.00 0.00 H new ATOM 0 HA HIS A 39 12.028 11.019 8.592 1.00 0.00 H new ATOM 0 HB2 HIS A 39 11.450 9.095 10.820 1.00 0.00 H new ATOM 0 HB3 HIS A 39 12.959 9.984 10.892 1.00 0.00 H new ATOM 0 HD2 HIS A 39 9.844 11.879 9.500 1.00 0.00 H new ATOM 0 HE1 HIS A 39 10.632 13.330 13.407 1.00 0.00 H new ATOM 0 HE2 HIS A 39 9.249 13.670 11.297 1.00 0.00 H new ATOM 542 N ARG A 40 13.275 8.003 8.342 1.00 0.00 N ATOM 543 CA ARG A 40 14.445 7.242 7.919 1.00 0.00 C ATOM 544 C ARG A 40 14.558 7.222 6.397 1.00 0.00 C ATOM 545 O ARG A 40 15.265 6.390 5.829 1.00 0.00 O ATOM 546 CB ARG A 40 14.370 5.811 8.455 1.00 0.00 C ATOM 547 CG ARG A 40 14.799 5.682 9.907 1.00 0.00 C ATOM 548 CD ARG A 40 16.291 5.410 10.025 1.00 0.00 C ATOM 549 NE ARG A 40 16.665 4.987 11.372 1.00 0.00 N ATOM 550 CZ ARG A 40 17.785 4.330 11.651 1.00 0.00 C ATOM 551 NH1 ARG A 40 18.637 4.024 10.682 1.00 0.00 N ATOM 552 NH2 ARG A 40 18.056 3.979 12.902 1.00 0.00 N ATOM 0 H ARG A 40 12.438 7.440 8.494 1.00 0.00 H new ATOM 0 HA ARG A 40 15.331 7.729 8.326 1.00 0.00 H new ATOM 0 HB2 ARG A 40 13.348 5.447 8.353 1.00 0.00 H new ATOM 0 HB3 ARG A 40 15.000 5.168 7.840 1.00 0.00 H new ATOM 0 HG2 ARG A 40 14.551 6.598 10.443 1.00 0.00 H new ATOM 0 HG3 ARG A 40 14.242 4.874 10.382 1.00 0.00 H new ATOM 0 HD2 ARG A 40 16.576 4.638 9.310 1.00 0.00 H new ATOM 0 HD3 ARG A 40 16.846 6.310 9.761 1.00 0.00 H new ATOM 0 HE ARG A 40 16.032 5.208 12.140 1.00 0.00 H new ATOM 0 HH11 ARG A 40 18.433 4.293 9.720 1.00 0.00 H new ATOM 0 HH12 ARG A 40 19.496 3.519 10.899 1.00 0.00 H new ATOM 0 HH21 ARG A 40 17.404 4.214 13.650 1.00 0.00 H new ATOM 0 HH22 ARG A 40 18.916 3.474 13.115 1.00 0.00 H new ATOM 566 N ALA A 41 13.857 8.142 5.744 1.00 0.00 N ATOM 567 CA ALA A 41 13.880 8.231 4.289 1.00 0.00 C ATOM 568 C ALA A 41 13.375 6.940 3.653 1.00 0.00 C ATOM 569 O ALA A 41 13.926 6.470 2.657 1.00 0.00 O ATOM 570 CB ALA A 41 15.286 8.547 3.802 1.00 0.00 C ATOM 0 H ALA A 41 13.266 8.837 6.200 1.00 0.00 H new ATOM 0 HA ALA A 41 13.213 9.039 3.988 1.00 0.00 H new ATOM 0 HB1 ALA A 41 15.288 8.611 2.714 1.00 0.00 H new ATOM 0 HB2 ALA A 41 15.611 9.499 4.222 1.00 0.00 H new ATOM 0 HB3 ALA A 41 15.967 7.758 4.121 1.00 0.00 H new ATOM 576 N HIS A 42 12.324 6.371 4.234 1.00 0.00 N ATOM 577 CA HIS A 42 11.745 5.134 3.723 1.00 0.00 C ATOM 578 C HIS A 42 10.509 5.422 2.876 1.00 0.00 C ATOM 579 O HIS A 42 9.743 6.342 3.168 1.00 0.00 O ATOM 580 CB HIS A 42 11.379 4.201 4.879 1.00 0.00 C ATOM 581 CG HIS A 42 12.488 3.274 5.273 1.00 0.00 C ATOM 582 ND1 HIS A 42 12.360 2.330 6.270 1.00 0.00 N ATOM 583 CD2 HIS A 42 13.749 3.149 4.798 1.00 0.00 C ATOM 584 CE1 HIS A 42 13.495 1.666 6.392 1.00 0.00 C ATOM 585 NE2 HIS A 42 14.354 2.143 5.510 1.00 0.00 N ATOM 0 H HIS A 42 11.856 6.747 5.059 1.00 0.00 H new ATOM 0 HA HIS A 42 12.490 4.646 3.094 1.00 0.00 H new ATOM 0 HB2 HIS A 42 11.093 4.801 5.743 1.00 0.00 H new ATOM 0 HB3 HIS A 42 10.506 3.612 4.597 1.00 0.00 H new ATOM 0 HD2 HIS A 42 14.196 3.732 4.006 1.00 0.00 H new ATOM 0 HE1 HIS A 42 13.688 0.868 7.094 1.00 0.00 H new ATOM 0 HE2 HIS A 42 15.312 1.817 5.379 1.00 0.00 H new ATOM 593 N THR A 43 10.319 4.630 1.825 1.00 0.00 N ATOM 594 CA THR A 43 9.178 4.800 0.935 1.00 0.00 C ATOM 595 C THR A 43 7.983 3.982 1.410 1.00 0.00 C ATOM 596 O THR A 43 8.002 2.752 1.363 1.00 0.00 O ATOM 597 CB THR A 43 9.526 4.391 -0.509 1.00 0.00 C ATOM 598 OG1 THR A 43 10.740 5.029 -0.920 1.00 0.00 O ATOM 599 CG2 THR A 43 8.402 4.766 -1.463 1.00 0.00 C ATOM 0 H THR A 43 10.942 3.864 1.570 1.00 0.00 H new ATOM 0 HA THR A 43 8.919 5.859 0.952 1.00 0.00 H new ATOM 0 HB THR A 43 9.658 3.309 -0.535 1.00 0.00 H new ATOM 0 HG1 THR A 43 11.507 4.541 -0.553 1.00 0.00 H new ATOM 0 HG21 THR A 43 8.670 4.468 -2.476 1.00 0.00 H new ATOM 0 HG22 THR A 43 7.486 4.256 -1.165 1.00 0.00 H new ATOM 0 HG23 THR A 43 8.243 5.844 -1.432 1.00 0.00 H new ATOM 607 N VAL A 44 6.943 4.671 1.867 1.00 0.00 N ATOM 608 CA VAL A 44 5.737 4.008 2.348 1.00 0.00 C ATOM 609 C VAL A 44 4.489 4.597 1.701 1.00 0.00 C ATOM 610 O VAL A 44 4.349 5.815 1.594 1.00 0.00 O ATOM 611 CB VAL A 44 5.609 4.118 3.879 1.00 0.00 C ATOM 612 CG1 VAL A 44 4.340 3.432 4.360 1.00 0.00 C ATOM 613 CG2 VAL A 44 6.835 3.528 4.560 1.00 0.00 C ATOM 0 H VAL A 44 6.911 5.689 1.914 1.00 0.00 H new ATOM 0 HA VAL A 44 5.823 2.957 2.072 1.00 0.00 H new ATOM 0 HB VAL A 44 5.546 5.173 4.146 1.00 0.00 H new ATOM 0 HG11 VAL A 44 4.267 3.520 5.444 1.00 0.00 H new ATOM 0 HG12 VAL A 44 3.473 3.905 3.898 1.00 0.00 H new ATOM 0 HG13 VAL A 44 4.369 2.378 4.083 1.00 0.00 H new ATOM 0 HG21 VAL A 44 6.727 3.614 5.641 1.00 0.00 H new ATOM 0 HG22 VAL A 44 6.932 2.477 4.288 1.00 0.00 H new ATOM 0 HG23 VAL A 44 7.725 4.069 4.240 1.00 0.00 H new ATOM 623 N VAL A 45 3.584 3.724 1.271 1.00 0.00 N ATOM 624 CA VAL A 45 2.346 4.157 0.635 1.00 0.00 C ATOM 625 C VAL A 45 1.140 3.441 1.234 1.00 0.00 C ATOM 626 O VAL A 45 1.226 2.298 1.682 1.00 0.00 O ATOM 627 CB VAL A 45 2.376 3.905 -0.884 1.00 0.00 C ATOM 628 CG1 VAL A 45 3.602 4.554 -1.509 1.00 0.00 C ATOM 629 CG2 VAL A 45 2.346 2.412 -1.176 1.00 0.00 C ATOM 0 H VAL A 45 3.685 2.712 1.352 1.00 0.00 H new ATOM 0 HA VAL A 45 2.256 5.228 0.816 1.00 0.00 H new ATOM 0 HB VAL A 45 1.489 4.357 -1.328 1.00 0.00 H new ATOM 0 HG11 VAL A 45 3.606 4.365 -2.583 1.00 0.00 H new ATOM 0 HG12 VAL A 45 3.576 5.629 -1.330 1.00 0.00 H new ATOM 0 HG13 VAL A 45 4.503 4.133 -1.063 1.00 0.00 H new ATOM 0 HG21 VAL A 45 2.368 2.252 -2.254 1.00 0.00 H new ATOM 0 HG22 VAL A 45 3.214 1.935 -0.721 1.00 0.00 H new ATOM 0 HG23 VAL A 45 1.435 1.979 -0.763 1.00 0.00 H new ATOM 639 N PRO A 46 -0.012 4.128 1.242 1.00 0.00 N ATOM 640 CA PRO A 46 -1.258 3.576 1.782 1.00 0.00 C ATOM 641 C PRO A 46 -1.819 2.454 0.915 1.00 0.00 C ATOM 642 O PRO A 46 -1.659 2.460 -0.306 1.00 0.00 O ATOM 643 CB PRO A 46 -2.207 4.778 1.782 1.00 0.00 C ATOM 644 CG PRO A 46 -1.680 5.677 0.717 1.00 0.00 C ATOM 645 CD PRO A 46 -0.187 5.495 0.724 1.00 0.00 C ATOM 0 HA PRO A 46 -1.114 3.129 2.766 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -3.232 4.473 1.571 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -2.216 5.276 2.752 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -2.100 5.419 -0.255 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -1.948 6.715 0.914 1.00 0.00 H new ATOM 0 HD2 PRO A 46 0.236 5.603 -0.275 1.00 0.00 H new ATOM 0 HD3 PRO A 46 0.305 6.232 1.360 1.00 0.00 H new ATOM 653 N LEU A 47 -2.478 1.493 1.553 1.00 0.00 N ATOM 654 CA LEU A 47 -3.064 0.364 0.840 1.00 0.00 C ATOM 655 C LEU A 47 -4.467 0.701 0.344 1.00 0.00 C ATOM 656 O LEU A 47 -4.721 0.725 -0.860 1.00 0.00 O ATOM 657 CB LEU A 47 -3.114 -0.867 1.747 1.00 0.00 C ATOM 658 CG LEU A 47 -1.903 -1.798 1.682 1.00 0.00 C ATOM 659 CD1 LEU A 47 -0.652 -1.083 2.169 1.00 0.00 C ATOM 660 CD2 LEU A 47 -2.153 -3.056 2.500 1.00 0.00 C ATOM 0 H LEU A 47 -2.620 1.473 2.563 1.00 0.00 H new ATOM 0 HA LEU A 47 -2.436 0.147 -0.024 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -3.233 -0.530 2.777 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -4.004 -1.443 1.495 1.00 0.00 H new ATOM 0 HG LEU A 47 -1.748 -2.089 0.643 1.00 0.00 H new ATOM 0 HD11 LEU A 47 0.199 -1.762 2.115 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -0.462 -0.213 1.541 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -0.795 -0.761 3.201 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -1.281 -3.707 2.442 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -2.334 -2.784 3.540 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -3.023 -3.580 2.105 1.00 0.00 H new ATOM 672 N SER A 48 -5.372 0.964 1.281 1.00 0.00 N ATOM 673 CA SER A 48 -6.750 1.299 0.939 1.00 0.00 C ATOM 674 C SER A 48 -6.804 2.151 -0.325 1.00 0.00 C ATOM 675 O SER A 48 -7.758 2.075 -1.099 1.00 0.00 O ATOM 676 CB SER A 48 -7.419 2.042 2.097 1.00 0.00 C ATOM 677 OG SER A 48 -8.825 2.087 1.930 1.00 0.00 O ATOM 0 H SER A 48 -5.177 0.952 2.282 1.00 0.00 H new ATOM 0 HA SER A 48 -7.288 0.370 0.753 1.00 0.00 H new ATOM 0 HB2 SER A 48 -7.177 1.548 3.038 1.00 0.00 H new ATOM 0 HB3 SER A 48 -7.024 3.056 2.159 1.00 0.00 H new ATOM 0 HG SER A 48 -9.229 2.566 2.684 1.00 0.00 H new ATOM 683 N GLY A 49 -5.772 2.964 -0.529 1.00 0.00 N ATOM 684 CA GLY A 49 -5.721 3.819 -1.700 1.00 0.00 C ATOM 685 C GLY A 49 -4.603 4.841 -1.624 1.00 0.00 C ATOM 686 O GLY A 49 -4.264 5.342 -0.552 1.00 0.00 O ATOM 0 H GLY A 49 -4.970 3.046 0.096 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -5.587 3.204 -2.590 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -6.674 4.336 -1.811 1.00 0.00 H new ATOM 690 N PRO A 50 -4.010 5.163 -2.783 1.00 0.00 N ATOM 691 CA PRO A 50 -2.915 6.133 -2.869 1.00 0.00 C ATOM 692 C PRO A 50 -3.382 7.560 -2.598 1.00 0.00 C ATOM 693 O PRO A 50 -4.536 7.787 -2.235 1.00 0.00 O ATOM 694 CB PRO A 50 -2.431 5.994 -4.314 1.00 0.00 C ATOM 695 CG PRO A 50 -3.613 5.482 -5.062 1.00 0.00 C ATOM 696 CD PRO A 50 -4.364 4.605 -4.099 1.00 0.00 C ATOM 0 HA PRO A 50 -2.141 5.941 -2.126 1.00 0.00 H new ATOM 0 HB2 PRO A 50 -2.095 6.951 -4.713 1.00 0.00 H new ATOM 0 HB3 PRO A 50 -1.589 5.305 -4.385 1.00 0.00 H new ATOM 0 HG2 PRO A 50 -4.239 6.303 -5.412 1.00 0.00 H new ATOM 0 HG3 PRO A 50 -3.304 4.919 -5.943 1.00 0.00 H new ATOM 0 HD2 PRO A 50 -5.439 4.643 -4.276 1.00 0.00 H new ATOM 0 HD3 PRO A 50 -4.063 3.561 -4.187 1.00 0.00 H new ATOM 704 N SER A 51 -2.478 8.517 -2.778 1.00 0.00 N ATOM 705 CA SER A 51 -2.796 9.922 -2.550 1.00 0.00 C ATOM 706 C SER A 51 -4.035 10.333 -3.340 1.00 0.00 C ATOM 707 O SER A 51 -4.140 10.062 -4.536 1.00 0.00 O ATOM 708 CB SER A 51 -1.611 10.806 -2.941 1.00 0.00 C ATOM 709 OG SER A 51 -1.568 11.010 -4.343 1.00 0.00 O ATOM 0 H SER A 51 -1.519 8.345 -3.081 1.00 0.00 H new ATOM 0 HA SER A 51 -3.003 10.054 -1.488 1.00 0.00 H new ATOM 0 HB2 SER A 51 -1.687 11.767 -2.433 1.00 0.00 H new ATOM 0 HB3 SER A 51 -0.682 10.342 -2.609 1.00 0.00 H new ATOM 0 HG SER A 51 -1.876 11.917 -4.551 1.00 0.00 H new ATOM 715 N SER A 52 -4.970 10.990 -2.662 1.00 0.00 N ATOM 716 CA SER A 52 -6.204 11.437 -3.299 1.00 0.00 C ATOM 717 C SER A 52 -5.927 11.986 -4.695 1.00 0.00 C ATOM 718 O SER A 52 -6.591 11.617 -5.663 1.00 0.00 O ATOM 719 CB SER A 52 -6.886 12.506 -2.444 1.00 0.00 C ATOM 720 OG SER A 52 -7.264 11.985 -1.181 1.00 0.00 O ATOM 0 H SER A 52 -4.897 11.225 -1.672 1.00 0.00 H new ATOM 0 HA SER A 52 -6.868 10.578 -3.391 1.00 0.00 H new ATOM 0 HB2 SER A 52 -6.211 13.350 -2.305 1.00 0.00 H new ATOM 0 HB3 SER A 52 -7.767 12.884 -2.963 1.00 0.00 H new ATOM 0 HG SER A 52 -7.696 12.688 -0.653 1.00 0.00 H new ATOM 726 N GLY A 53 -4.940 12.871 -4.791 1.00 0.00 N ATOM 727 CA GLY A 53 -4.591 13.458 -6.072 1.00 0.00 C ATOM 728 C GLY A 53 -3.180 14.011 -6.091 1.00 0.00 C ATOM 729 O GLY A 53 -2.243 13.254 -6.339 1.00 0.00 O ATOM 0 H GLY A 53 -4.375 13.192 -4.005 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -4.693 12.705 -6.853 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -5.294 14.257 -6.306 1.00 0.00 H new TER 733 GLY A 53 HETATM 734 ZN ZN A 201 2.815 0.165 13.925 1.00 0.00 ZN HETATM 735 ZN ZN A 401 10.534 1.318 6.471 1.00 0.00 ZN