USER MOD reduce.3.24.130724 H: found=0, std=0, add=338, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 332 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 5 HIS : no HD1:sc= -0.0484 K(o=-0.048,f=-1.1) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 161:sc= -0.0861 (180deg=-0.478) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ 175:sc= 1.23 (180deg=1.09) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -129:sc= 1.42 (180deg=0.329) USER MOD Single : A 27 HIS : no HD1:sc= -0.287 X(o=-0.29,f=0.057) USER MOD Single : A 28 TYR OH : rot -15:sc= -1.26! USER MOD Single : A 29 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 30 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 33 LYS NZ :NH3+ 172:sc= 1.77 (180deg=0.863) USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 44 HIS : no HE2:sc= -0.48! C(o=-0.48!,f=-5.5!) USER MOD Single : A 46 HIS : no HD1:sc= -2.24! C(o=-2.2!,f=-3.7!) USER MOD Single : A 48 TYR OH : rot 44:sc= 0.233 USER MOD ----------------------------------------------------------------- ATOM 28 N CYS A 3 -5.198 -5.345 -8.978 1.00 0.00 N ATOM 29 CA CYS A 3 -5.027 -4.810 -7.661 1.00 0.00 C ATOM 30 C CYS A 3 -6.252 -4.001 -7.302 1.00 0.00 C ATOM 31 O CYS A 3 -6.393 -2.851 -7.723 1.00 0.00 O ATOM 32 CB CYS A 3 -3.801 -3.911 -7.622 1.00 0.00 C ATOM 33 SG CYS A 3 -2.305 -4.630 -8.376 1.00 0.00 S ATOM 0 HA CYS A 3 -4.893 -5.625 -6.950 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -4.036 -2.977 -8.133 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.584 -3.661 -6.584 1.00 0.00 H new ATOM 38 N ASP A 4 -7.160 -4.592 -6.579 1.00 0.00 N ATOM 39 CA ASP A 4 -8.366 -3.886 -6.209 1.00 0.00 C ATOM 40 C ASP A 4 -8.838 -4.268 -4.823 1.00 0.00 C ATOM 41 O ASP A 4 -9.356 -3.430 -4.090 1.00 0.00 O ATOM 42 CB ASP A 4 -9.479 -4.098 -7.237 1.00 0.00 C ATOM 43 CG ASP A 4 -10.669 -3.211 -6.965 1.00 0.00 C ATOM 44 OD1 ASP A 4 -11.674 -3.689 -6.384 1.00 0.00 O ATOM 45 OD2 ASP A 4 -10.608 -2.002 -7.294 1.00 0.00 O ATOM 0 H ASP A 4 -7.096 -5.550 -6.234 1.00 0.00 H new ATOM 0 HA ASP A 4 -8.118 -2.825 -6.195 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -9.094 -3.894 -8.236 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -9.793 -5.142 -7.223 1.00 0.00 H new ATOM 50 N HIS A 5 -8.650 -5.513 -4.456 1.00 0.00 N ATOM 51 CA HIS A 5 -9.061 -5.977 -3.148 1.00 0.00 C ATOM 52 C HIS A 5 -8.085 -5.465 -2.088 1.00 0.00 C ATOM 53 O HIS A 5 -6.872 -5.721 -2.178 1.00 0.00 O ATOM 54 CB HIS A 5 -9.150 -7.524 -3.127 1.00 0.00 C ATOM 55 CG HIS A 5 -9.613 -8.116 -1.815 1.00 0.00 C ATOM 56 ND1 HIS A 5 -8.798 -8.825 -0.964 1.00 0.00 N ATOM 57 CD2 HIS A 5 -10.829 -8.093 -1.228 1.00 0.00 C ATOM 58 CE1 HIS A 5 -9.518 -9.203 0.095 1.00 0.00 C ATOM 59 NE2 HIS A 5 -10.768 -8.779 -0.014 1.00 0.00 N ATOM 0 H HIS A 5 -8.215 -6.225 -5.043 1.00 0.00 H new ATOM 0 HA HIS A 5 -10.052 -5.584 -2.922 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -9.832 -7.845 -3.915 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -8.169 -7.933 -3.368 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -11.710 -7.618 -1.634 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -9.134 -9.776 0.926 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -11.528 -8.924 0.651 1.00 0.00 H new ATOM 67 N PHE A 6 -8.610 -4.703 -1.131 1.00 0.00 N ATOM 68 CA PHE A 6 -7.819 -4.188 -0.020 1.00 0.00 C ATOM 69 C PHE A 6 -7.345 -5.354 0.827 1.00 0.00 C ATOM 70 O PHE A 6 -8.162 -6.128 1.340 1.00 0.00 O ATOM 71 CB PHE A 6 -8.645 -3.239 0.879 1.00 0.00 C ATOM 72 CG PHE A 6 -9.081 -1.923 0.269 1.00 0.00 C ATOM 73 CD1 PHE A 6 -8.363 -0.755 0.515 1.00 0.00 C ATOM 74 CD2 PHE A 6 -10.226 -1.843 -0.511 1.00 0.00 C ATOM 75 CE1 PHE A 6 -8.783 0.453 -0.006 1.00 0.00 C ATOM 76 CE2 PHE A 6 -10.642 -0.637 -1.040 1.00 0.00 C ATOM 77 CZ PHE A 6 -9.922 0.512 -0.785 1.00 0.00 C ATOM 0 H PHE A 6 -9.592 -4.427 -1.105 1.00 0.00 H new ATOM 0 HA PHE A 6 -6.980 -3.630 -0.435 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -9.537 -3.773 1.206 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -8.058 -3.021 1.771 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -7.469 -0.795 1.119 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -10.800 -2.737 -0.707 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -8.220 1.352 0.196 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -11.530 -0.593 -1.653 1.00 0.00 H new ATOM 0 HZ PHE A 6 -10.249 1.457 -1.194 1.00 0.00 H new ATOM 87 N LEU A 7 -6.057 -5.500 0.947 1.00 0.00 N ATOM 88 CA LEU A 7 -5.491 -6.569 1.738 1.00 0.00 C ATOM 89 C LEU A 7 -5.205 -6.081 3.139 1.00 0.00 C ATOM 90 O LEU A 7 -5.506 -6.763 4.128 1.00 0.00 O ATOM 91 CB LEU A 7 -4.195 -7.100 1.117 1.00 0.00 C ATOM 92 CG LEU A 7 -4.270 -7.591 -0.327 1.00 0.00 C ATOM 93 CD1 LEU A 7 -2.963 -8.233 -0.724 1.00 0.00 C ATOM 94 CD2 LEU A 7 -5.423 -8.550 -0.530 1.00 0.00 C ATOM 0 H LEU A 7 -5.369 -4.890 0.506 1.00 0.00 H new ATOM 0 HA LEU A 7 -6.219 -7.379 1.767 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -3.446 -6.310 1.168 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -3.834 -7.921 1.736 1.00 0.00 H new ATOM 0 HG LEU A 7 -4.449 -6.728 -0.969 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -3.027 -8.580 -1.755 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -2.158 -7.504 -0.635 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -2.760 -9.080 -0.068 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -5.445 -8.878 -1.569 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -5.296 -9.415 0.121 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -6.360 -8.049 -0.288 1.00 0.00 H new ATOM 106 N GLY A 8 -4.650 -4.899 3.233 1.00 0.00 N ATOM 107 CA GLY A 8 -4.309 -4.387 4.512 1.00 0.00 C ATOM 108 C GLY A 8 -3.740 -3.007 4.455 1.00 0.00 C ATOM 109 O GLY A 8 -3.868 -2.307 3.433 1.00 0.00 O ATOM 0 H GLY A 8 -4.432 -4.290 2.445 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.197 -4.382 5.144 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -3.586 -5.053 4.983 1.00 0.00 H new ATOM 113 N GLU A 9 -3.056 -2.652 5.509 1.00 0.00 N ATOM 114 CA GLU A 9 -2.569 -1.318 5.731 1.00 0.00 C ATOM 115 C GLU A 9 -1.094 -1.352 6.133 1.00 0.00 C ATOM 116 O GLU A 9 -0.706 -2.110 7.021 1.00 0.00 O ATOM 117 CB GLU A 9 -3.393 -0.721 6.864 1.00 0.00 C ATOM 118 CG GLU A 9 -3.019 0.677 7.274 1.00 0.00 C ATOM 119 CD GLU A 9 -3.773 1.109 8.496 1.00 0.00 C ATOM 120 OE1 GLU A 9 -4.899 1.622 8.370 1.00 0.00 O ATOM 121 OE2 GLU A 9 -3.243 0.981 9.613 1.00 0.00 O ATOM 0 H GLU A 9 -2.816 -3.301 6.258 1.00 0.00 H new ATOM 0 HA GLU A 9 -2.659 -0.723 4.822 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -4.442 -0.725 6.567 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -3.305 -1.371 7.734 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -1.948 0.726 7.469 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -3.226 1.366 6.455 1.00 0.00 H new ATOM 128 N ALA A 10 -0.292 -0.544 5.497 1.00 0.00 N ATOM 129 CA ALA A 10 1.120 -0.453 5.810 1.00 0.00 C ATOM 130 C ALA A 10 1.505 0.998 6.136 1.00 0.00 C ATOM 131 O ALA A 10 0.938 1.935 5.564 1.00 0.00 O ATOM 132 CB ALA A 10 1.957 -0.980 4.651 1.00 0.00 C ATOM 0 H ALA A 10 -0.593 0.075 4.744 1.00 0.00 H new ATOM 0 HA ALA A 10 1.320 -1.068 6.687 1.00 0.00 H new ATOM 0 HB1 ALA A 10 3.015 -0.905 4.902 1.00 0.00 H new ATOM 0 HB2 ALA A 10 1.702 -2.023 4.463 1.00 0.00 H new ATOM 0 HB3 ALA A 10 1.753 -0.390 3.757 1.00 0.00 H new ATOM 138 N PRO A 11 2.430 1.208 7.090 1.00 0.00 N ATOM 139 CA PRO A 11 2.902 2.544 7.453 1.00 0.00 C ATOM 140 C PRO A 11 4.118 2.998 6.601 1.00 0.00 C ATOM 141 O PRO A 11 5.236 2.439 6.709 1.00 0.00 O ATOM 142 CB PRO A 11 3.305 2.366 8.917 1.00 0.00 C ATOM 143 CG PRO A 11 3.754 0.935 9.025 1.00 0.00 C ATOM 144 CD PRO A 11 3.069 0.164 7.921 1.00 0.00 C ATOM 0 HA PRO A 11 2.147 3.313 7.286 1.00 0.00 H new ATOM 0 HB2 PRO A 11 4.105 3.053 9.192 1.00 0.00 H new ATOM 0 HB3 PRO A 11 2.467 2.568 9.585 1.00 0.00 H new ATOM 0 HG2 PRO A 11 4.837 0.864 8.928 1.00 0.00 H new ATOM 0 HG3 PRO A 11 3.493 0.523 10.000 1.00 0.00 H new ATOM 0 HD2 PRO A 11 3.783 -0.423 7.343 1.00 0.00 H new ATOM 0 HD3 PRO A 11 2.332 -0.533 8.320 1.00 0.00 H new ATOM 152 N VAL A 12 3.911 3.979 5.749 1.00 0.00 N ATOM 153 CA VAL A 12 4.978 4.474 4.884 1.00 0.00 C ATOM 154 C VAL A 12 5.017 5.990 4.949 1.00 0.00 C ATOM 155 O VAL A 12 4.172 6.641 4.371 1.00 0.00 O ATOM 156 CB VAL A 12 4.765 4.048 3.396 1.00 0.00 C ATOM 157 CG1 VAL A 12 5.952 4.450 2.527 1.00 0.00 C ATOM 158 CG2 VAL A 12 4.502 2.559 3.281 1.00 0.00 C ATOM 0 H VAL A 12 3.016 4.454 5.631 1.00 0.00 H new ATOM 0 HA VAL A 12 5.915 4.043 5.237 1.00 0.00 H new ATOM 0 HB VAL A 12 3.885 4.577 3.032 1.00 0.00 H new ATOM 0 HG11 VAL A 12 5.772 4.139 1.498 1.00 0.00 H new ATOM 0 HG12 VAL A 12 6.079 5.532 2.562 1.00 0.00 H new ATOM 0 HG13 VAL A 12 6.855 3.967 2.899 1.00 0.00 H new ATOM 0 HG21 VAL A 12 4.358 2.295 2.233 1.00 0.00 H new ATOM 0 HG22 VAL A 12 5.353 2.007 3.681 1.00 0.00 H new ATOM 0 HG23 VAL A 12 3.606 2.303 3.846 1.00 0.00 H new ATOM 168 N TYR A 13 5.975 6.547 5.657 1.00 0.00 N ATOM 169 CA TYR A 13 6.065 7.986 5.779 1.00 0.00 C ATOM 170 C TYR A 13 7.529 8.409 5.660 1.00 0.00 C ATOM 171 O TYR A 13 8.372 7.917 6.415 1.00 0.00 O ATOM 172 CB TYR A 13 5.502 8.457 7.133 1.00 0.00 C ATOM 173 CG TYR A 13 5.137 9.933 7.180 1.00 0.00 C ATOM 174 CD1 TYR A 13 3.814 10.310 7.206 1.00 0.00 C ATOM 175 CD2 TYR A 13 6.099 10.940 7.173 1.00 0.00 C ATOM 176 CE1 TYR A 13 3.444 11.627 7.222 1.00 0.00 C ATOM 177 CE2 TYR A 13 5.734 12.273 7.195 1.00 0.00 C ATOM 178 CZ TYR A 13 4.402 12.606 7.219 1.00 0.00 C ATOM 179 OH TYR A 13 4.020 13.925 7.244 1.00 0.00 O ATOM 0 H TYR A 13 6.699 6.029 6.155 1.00 0.00 H new ATOM 0 HA TYR A 13 5.477 8.443 4.983 1.00 0.00 H new ATOM 0 HB2 TYR A 13 4.616 7.868 7.369 1.00 0.00 H new ATOM 0 HB3 TYR A 13 6.238 8.252 7.910 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.049 9.548 7.214 1.00 0.00 H new ATOM 0 HD2 TYR A 13 7.146 10.675 7.150 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.398 11.894 7.237 1.00 0.00 H new ATOM 0 HE2 TYR A 13 6.489 13.045 7.193 1.00 0.00 H new ATOM 0 HH TYR A 13 4.816 14.496 7.239 1.00 0.00 H new ATOM 189 N PRO A 14 7.865 9.309 4.716 1.00 0.00 N ATOM 190 CA PRO A 14 6.909 9.880 3.759 1.00 0.00 C ATOM 191 C PRO A 14 6.547 8.862 2.681 1.00 0.00 C ATOM 192 O PRO A 14 7.372 8.020 2.307 1.00 0.00 O ATOM 193 CB PRO A 14 7.672 11.068 3.145 1.00 0.00 C ATOM 194 CG PRO A 14 8.910 11.217 3.971 1.00 0.00 C ATOM 195 CD PRO A 14 9.203 9.856 4.515 1.00 0.00 C ATOM 0 HA PRO A 14 5.970 10.174 4.227 1.00 0.00 H new ATOM 0 HB2 PRO A 14 7.918 10.879 2.100 1.00 0.00 H new ATOM 0 HB3 PRO A 14 7.071 11.977 3.172 1.00 0.00 H new ATOM 0 HG2 PRO A 14 9.740 11.584 3.368 1.00 0.00 H new ATOM 0 HG3 PRO A 14 8.759 11.936 4.776 1.00 0.00 H new ATOM 0 HD2 PRO A 14 9.787 9.256 3.817 1.00 0.00 H new ATOM 0 HD3 PRO A 14 9.768 9.903 5.446 1.00 0.00 H new ATOM 203 N CYS A 15 5.339 8.924 2.200 1.00 0.00 N ATOM 204 CA CYS A 15 4.866 7.947 1.262 1.00 0.00 C ATOM 205 C CYS A 15 5.118 8.374 -0.167 1.00 0.00 C ATOM 206 O CYS A 15 5.046 9.556 -0.505 1.00 0.00 O ATOM 207 CB CYS A 15 3.372 7.670 1.464 1.00 0.00 C ATOM 208 SG CYS A 15 2.739 6.224 0.538 1.00 0.00 S ATOM 0 H CYS A 15 4.660 9.645 2.443 1.00 0.00 H new ATOM 0 HA CYS A 15 5.426 7.031 1.448 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.184 7.516 2.527 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.808 8.553 1.165 1.00 0.00 H new ATOM 213 N LYS A 16 5.461 7.407 -0.966 1.00 0.00 N ATOM 214 CA LYS A 16 5.597 7.514 -2.386 1.00 0.00 C ATOM 215 C LYS A 16 4.968 6.296 -2.936 1.00 0.00 C ATOM 216 O LYS A 16 4.965 5.271 -2.265 1.00 0.00 O ATOM 217 CB LYS A 16 7.050 7.564 -2.831 1.00 0.00 C ATOM 218 CG LYS A 16 7.758 8.845 -2.517 1.00 0.00 C ATOM 219 CD LYS A 16 7.118 10.011 -3.239 1.00 0.00 C ATOM 220 CE LYS A 16 7.905 11.287 -3.031 1.00 0.00 C ATOM 221 NZ LYS A 16 9.294 11.168 -3.528 1.00 0.00 N ATOM 0 H LYS A 16 5.665 6.469 -0.622 1.00 0.00 H new ATOM 0 HA LYS A 16 5.134 8.437 -2.735 1.00 0.00 H new ATOM 0 HB2 LYS A 16 7.589 6.742 -2.359 1.00 0.00 H new ATOM 0 HB3 LYS A 16 7.092 7.396 -3.907 1.00 0.00 H new ATOM 0 HG2 LYS A 16 7.736 9.022 -1.442 1.00 0.00 H new ATOM 0 HG3 LYS A 16 8.806 8.765 -2.806 1.00 0.00 H new ATOM 0 HD2 LYS A 16 7.054 9.791 -4.305 1.00 0.00 H new ATOM 0 HD3 LYS A 16 6.098 10.148 -2.880 1.00 0.00 H new ATOM 0 HE2 LYS A 16 7.405 12.109 -3.544 1.00 0.00 H new ATOM 0 HE3 LYS A 16 7.920 11.535 -1.970 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 9.695 12.117 -3.668 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 9.868 10.649 -2.833 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 9.296 10.654 -4.432 1.00 0.00 H new ATOM 235 N GLU A 17 4.478 6.373 -4.125 1.00 0.00 N ATOM 236 CA GLU A 17 3.756 5.289 -4.721 1.00 0.00 C ATOM 237 C GLU A 17 4.605 4.029 -4.894 1.00 0.00 C ATOM 238 O GLU A 17 4.171 2.935 -4.515 1.00 0.00 O ATOM 239 CB GLU A 17 3.124 5.729 -6.020 1.00 0.00 C ATOM 240 CG GLU A 17 2.463 4.618 -6.757 1.00 0.00 C ATOM 241 CD GLU A 17 1.704 5.090 -7.935 1.00 0.00 C ATOM 242 OE1 GLU A 17 2.304 5.315 -8.991 1.00 0.00 O ATOM 243 OE2 GLU A 17 0.475 5.203 -7.823 1.00 0.00 O ATOM 0 H GLU A 17 4.565 7.196 -4.721 1.00 0.00 H new ATOM 0 HA GLU A 17 2.961 5.011 -4.029 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.389 6.507 -5.814 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.889 6.174 -6.656 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.218 3.901 -7.079 1.00 0.00 H new ATOM 0 HG3 GLU A 17 1.789 4.090 -6.083 1.00 0.00 H new ATOM 250 N LYS A 18 5.804 4.176 -5.423 1.00 0.00 N ATOM 251 CA LYS A 18 6.680 3.029 -5.610 1.00 0.00 C ATOM 252 C LYS A 18 7.113 2.475 -4.257 1.00 0.00 C ATOM 253 O LYS A 18 7.148 1.264 -4.058 1.00 0.00 O ATOM 254 CB LYS A 18 7.895 3.387 -6.464 1.00 0.00 C ATOM 255 CG LYS A 18 8.825 2.216 -6.730 1.00 0.00 C ATOM 256 CD LYS A 18 10.024 2.637 -7.545 1.00 0.00 C ATOM 257 CE LYS A 18 10.960 1.473 -7.781 1.00 0.00 C ATOM 258 NZ LYS A 18 12.128 1.862 -8.587 1.00 0.00 N ATOM 0 H LYS A 18 6.194 5.067 -5.729 1.00 0.00 H new ATOM 0 HA LYS A 18 6.122 2.259 -6.143 1.00 0.00 H new ATOM 0 HB2 LYS A 18 7.551 3.790 -7.417 1.00 0.00 H new ATOM 0 HB3 LYS A 18 8.456 4.179 -5.967 1.00 0.00 H new ATOM 0 HG2 LYS A 18 9.158 1.792 -5.783 1.00 0.00 H new ATOM 0 HG3 LYS A 18 8.282 1.431 -7.257 1.00 0.00 H new ATOM 0 HD2 LYS A 18 9.693 3.041 -8.502 1.00 0.00 H new ATOM 0 HD3 LYS A 18 10.556 3.436 -7.028 1.00 0.00 H new ATOM 0 HE2 LYS A 18 11.296 1.077 -6.823 1.00 0.00 H new ATOM 0 HE3 LYS A 18 10.422 0.671 -8.286 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 12.745 1.036 -8.726 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 11.809 2.216 -9.512 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 12.657 2.610 -8.094 1.00 0.00 H new ATOM 272 N ALA A 19 7.406 3.371 -3.324 1.00 0.00 N ATOM 273 CA ALA A 19 7.790 2.989 -1.972 1.00 0.00 C ATOM 274 C ALA A 19 6.663 2.218 -1.313 1.00 0.00 C ATOM 275 O ALA A 19 6.883 1.162 -0.748 1.00 0.00 O ATOM 276 CB ALA A 19 8.139 4.216 -1.144 1.00 0.00 C ATOM 0 H ALA A 19 7.384 4.378 -3.482 1.00 0.00 H new ATOM 0 HA ALA A 19 8.673 2.352 -2.030 1.00 0.00 H new ATOM 0 HB1 ALA A 19 8.423 3.907 -0.138 1.00 0.00 H new ATOM 0 HB2 ALA A 19 8.971 4.745 -1.610 1.00 0.00 H new ATOM 0 HB3 ALA A 19 7.274 4.877 -1.090 1.00 0.00 H new ATOM 282 N CYS A 20 5.465 2.747 -1.438 1.00 0.00 N ATOM 283 CA CYS A 20 4.261 2.147 -0.894 1.00 0.00 C ATOM 284 C CYS A 20 4.065 0.748 -1.491 1.00 0.00 C ATOM 285 O CYS A 20 3.893 -0.227 -0.767 1.00 0.00 O ATOM 286 CB CYS A 20 3.063 3.056 -1.214 1.00 0.00 C ATOM 287 SG CYS A 20 1.498 2.554 -0.478 1.00 0.00 S ATOM 0 H CYS A 20 5.295 3.624 -1.930 1.00 0.00 H new ATOM 0 HA CYS A 20 4.347 2.044 0.188 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.295 4.067 -0.879 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.939 3.099 -2.296 1.00 0.00 H new ATOM 292 N LYS A 21 4.174 0.666 -2.817 1.00 0.00 N ATOM 293 CA LYS A 21 4.067 -0.586 -3.567 1.00 0.00 C ATOM 294 C LYS A 21 5.085 -1.609 -3.039 1.00 0.00 C ATOM 295 O LYS A 21 4.748 -2.768 -2.780 1.00 0.00 O ATOM 296 CB LYS A 21 4.353 -0.278 -5.043 1.00 0.00 C ATOM 297 CG LYS A 21 4.302 -1.456 -5.999 1.00 0.00 C ATOM 298 CD LYS A 21 4.770 -1.016 -7.377 1.00 0.00 C ATOM 299 CE LYS A 21 4.742 -2.145 -8.397 1.00 0.00 C ATOM 300 NZ LYS A 21 3.373 -2.618 -8.697 1.00 0.00 N ATOM 0 H LYS A 21 4.342 1.479 -3.409 1.00 0.00 H new ATOM 0 HA LYS A 21 3.069 -1.009 -3.453 1.00 0.00 H new ATOM 0 HB2 LYS A 21 3.635 0.469 -5.382 1.00 0.00 H new ATOM 0 HB3 LYS A 21 5.342 0.176 -5.112 1.00 0.00 H new ATOM 0 HG2 LYS A 21 4.934 -2.264 -5.630 1.00 0.00 H new ATOM 0 HG3 LYS A 21 3.286 -1.847 -6.057 1.00 0.00 H new ATOM 0 HD2 LYS A 21 4.138 -0.200 -7.727 1.00 0.00 H new ATOM 0 HD3 LYS A 21 5.784 -0.624 -7.303 1.00 0.00 H new ATOM 0 HE2 LYS A 21 5.214 -1.806 -9.319 1.00 0.00 H new ATOM 0 HE3 LYS A 21 5.335 -2.980 -8.024 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 3.409 -3.326 -9.458 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 2.959 -3.046 -7.844 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 2.787 -1.814 -9.000 1.00 0.00 H new ATOM 314 N SER A 22 6.301 -1.144 -2.853 1.00 0.00 N ATOM 315 CA SER A 22 7.400 -1.946 -2.382 1.00 0.00 C ATOM 316 C SER A 22 7.136 -2.439 -0.934 1.00 0.00 C ATOM 317 O SER A 22 7.307 -3.624 -0.634 1.00 0.00 O ATOM 318 CB SER A 22 8.682 -1.103 -2.482 1.00 0.00 C ATOM 319 OG SER A 22 9.862 -1.851 -2.240 1.00 0.00 O ATOM 0 H SER A 22 6.555 -0.172 -3.031 1.00 0.00 H new ATOM 0 HA SER A 22 7.513 -2.840 -2.996 1.00 0.00 H new ATOM 0 HB2 SER A 22 8.739 -0.657 -3.475 1.00 0.00 H new ATOM 0 HB3 SER A 22 8.626 -0.282 -1.767 1.00 0.00 H new ATOM 0 HG SER A 22 10.643 -1.264 -2.319 1.00 0.00 H new ATOM 325 N VAL A 23 6.682 -1.537 -0.063 1.00 0.00 N ATOM 326 CA VAL A 23 6.365 -1.883 1.325 1.00 0.00 C ATOM 327 C VAL A 23 5.199 -2.870 1.373 1.00 0.00 C ATOM 328 O VAL A 23 5.194 -3.821 2.180 1.00 0.00 O ATOM 329 CB VAL A 23 6.050 -0.621 2.178 1.00 0.00 C ATOM 330 CG1 VAL A 23 5.624 -1.001 3.586 1.00 0.00 C ATOM 331 CG2 VAL A 23 7.265 0.283 2.240 1.00 0.00 C ATOM 0 H VAL A 23 6.525 -0.556 -0.295 1.00 0.00 H new ATOM 0 HA VAL A 23 7.247 -2.356 1.758 1.00 0.00 H new ATOM 0 HB VAL A 23 5.226 -0.091 1.700 1.00 0.00 H new ATOM 0 HG11 VAL A 23 5.411 -0.098 4.158 1.00 0.00 H new ATOM 0 HG12 VAL A 23 4.729 -1.621 3.540 1.00 0.00 H new ATOM 0 HG13 VAL A 23 6.426 -1.557 4.071 1.00 0.00 H new ATOM 0 HG21 VAL A 23 7.033 1.163 2.840 1.00 0.00 H new ATOM 0 HG22 VAL A 23 8.097 -0.256 2.693 1.00 0.00 H new ATOM 0 HG23 VAL A 23 7.540 0.593 1.232 1.00 0.00 H new ATOM 341 N CYS A 24 4.236 -2.665 0.498 1.00 0.00 N ATOM 342 CA CYS A 24 3.132 -3.580 0.365 1.00 0.00 C ATOM 343 C CYS A 24 3.614 -4.976 0.012 1.00 0.00 C ATOM 344 O CYS A 24 3.111 -5.931 0.554 1.00 0.00 O ATOM 345 CB CYS A 24 2.085 -3.078 -0.631 1.00 0.00 C ATOM 346 SG CYS A 24 1.126 -1.644 -0.039 1.00 0.00 S ATOM 0 H CYS A 24 4.200 -1.865 -0.134 1.00 0.00 H new ATOM 0 HA CYS A 24 2.641 -3.634 1.337 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.584 -2.809 -1.562 1.00 0.00 H new ATOM 0 HB3 CYS A 24 1.398 -3.892 -0.861 1.00 0.00 H new ATOM 351 N LYS A 25 4.639 -5.080 -0.853 1.00 0.00 N ATOM 352 CA LYS A 25 5.219 -6.384 -1.212 1.00 0.00 C ATOM 353 C LYS A 25 5.854 -7.043 0.007 1.00 0.00 C ATOM 354 O LYS A 25 5.788 -8.264 0.174 1.00 0.00 O ATOM 355 CB LYS A 25 6.295 -6.253 -2.313 1.00 0.00 C ATOM 356 CG LYS A 25 5.816 -5.721 -3.663 1.00 0.00 C ATOM 357 CD LYS A 25 4.702 -6.571 -4.270 1.00 0.00 C ATOM 358 CE LYS A 25 5.096 -8.040 -4.450 1.00 0.00 C ATOM 359 NZ LYS A 25 4.000 -8.835 -5.047 1.00 0.00 N ATOM 0 H LYS A 25 5.079 -4.283 -1.313 1.00 0.00 H new ATOM 0 HA LYS A 25 4.400 -6.997 -1.589 1.00 0.00 H new ATOM 0 HB2 LYS A 25 7.083 -5.596 -1.946 1.00 0.00 H new ATOM 0 HB3 LYS A 25 6.745 -7.233 -2.471 1.00 0.00 H new ATOM 0 HG2 LYS A 25 5.461 -4.698 -3.540 1.00 0.00 H new ATOM 0 HG3 LYS A 25 6.658 -5.685 -4.354 1.00 0.00 H new ATOM 0 HD2 LYS A 25 3.820 -6.513 -3.632 1.00 0.00 H new ATOM 0 HD3 LYS A 25 4.422 -6.155 -5.238 1.00 0.00 H new ATOM 0 HE2 LYS A 25 5.979 -8.104 -5.086 1.00 0.00 H new ATOM 0 HE3 LYS A 25 5.368 -8.464 -3.483 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 3.831 -9.683 -4.469 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 3.133 -8.261 -5.081 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 4.264 -9.121 -6.011 1.00 0.00 H new ATOM 373 N GLU A 26 6.477 -6.225 0.844 1.00 0.00 N ATOM 374 CA GLU A 26 7.130 -6.697 2.055 1.00 0.00 C ATOM 375 C GLU A 26 6.137 -7.291 3.037 1.00 0.00 C ATOM 376 O GLU A 26 6.360 -8.382 3.581 1.00 0.00 O ATOM 377 CB GLU A 26 7.904 -5.575 2.744 1.00 0.00 C ATOM 378 CG GLU A 26 9.115 -5.077 1.989 1.00 0.00 C ATOM 379 CD GLU A 26 9.845 -3.999 2.746 1.00 0.00 C ATOM 380 OE1 GLU A 26 9.859 -2.847 2.296 1.00 0.00 O ATOM 381 OE2 GLU A 26 10.419 -4.286 3.817 1.00 0.00 O ATOM 0 H GLU A 26 6.543 -5.217 0.702 1.00 0.00 H new ATOM 0 HA GLU A 26 7.826 -7.476 1.745 1.00 0.00 H new ATOM 0 HB2 GLU A 26 7.228 -4.736 2.910 1.00 0.00 H new ATOM 0 HB3 GLU A 26 8.225 -5.925 3.725 1.00 0.00 H new ATOM 0 HG2 GLU A 26 9.792 -5.910 1.800 1.00 0.00 H new ATOM 0 HG3 GLU A 26 8.804 -4.692 1.018 1.00 0.00 H new ATOM 388 N HIS A 27 5.057 -6.585 3.270 1.00 0.00 N ATOM 389 CA HIS A 27 4.062 -7.032 4.235 1.00 0.00 C ATOM 390 C HIS A 27 3.106 -8.061 3.645 1.00 0.00 C ATOM 391 O HIS A 27 2.747 -9.031 4.307 1.00 0.00 O ATOM 392 CB HIS A 27 3.279 -5.851 4.843 1.00 0.00 C ATOM 393 CG HIS A 27 4.094 -4.940 5.725 1.00 0.00 C ATOM 394 ND1 HIS A 27 4.023 -4.937 7.103 1.00 0.00 N ATOM 395 CD2 HIS A 27 4.988 -3.975 5.399 1.00 0.00 C ATOM 396 CE1 HIS A 27 4.853 -3.994 7.564 1.00 0.00 C ATOM 397 NE2 HIS A 27 5.469 -3.375 6.566 1.00 0.00 N ATOM 0 H HIS A 27 4.838 -5.701 2.810 1.00 0.00 H new ATOM 0 HA HIS A 27 4.616 -7.519 5.038 1.00 0.00 H new ATOM 0 HB2 HIS A 27 2.851 -5.261 4.032 1.00 0.00 H new ATOM 0 HB3 HIS A 27 2.446 -6.246 5.424 1.00 0.00 H new ATOM 0 HD2 HIS A 27 5.283 -3.711 4.394 1.00 0.00 H new ATOM 0 HE1 HIS A 27 5.001 -3.767 8.609 1.00 0.00 H new ATOM 0 HE2 HIS A 27 6.151 -2.620 6.636 1.00 0.00 H new ATOM 405 N TYR A 28 2.712 -7.869 2.413 1.00 0.00 N ATOM 406 CA TYR A 28 1.751 -8.746 1.779 1.00 0.00 C ATOM 407 C TYR A 28 2.317 -9.233 0.453 1.00 0.00 C ATOM 408 O TYR A 28 2.479 -8.450 -0.482 1.00 0.00 O ATOM 409 CB TYR A 28 0.427 -7.995 1.526 1.00 0.00 C ATOM 410 CG TYR A 28 -0.178 -7.324 2.746 1.00 0.00 C ATOM 411 CD1 TYR A 28 -0.997 -8.021 3.620 1.00 0.00 C ATOM 412 CD2 TYR A 28 0.075 -5.983 3.017 1.00 0.00 C ATOM 413 CE1 TYR A 28 -1.542 -7.403 4.728 1.00 0.00 C ATOM 414 CE2 TYR A 28 -0.464 -5.361 4.122 1.00 0.00 C ATOM 415 CZ TYR A 28 -1.268 -6.073 4.975 1.00 0.00 C ATOM 416 OH TYR A 28 -1.806 -5.452 6.079 1.00 0.00 O ATOM 0 H TYR A 28 3.043 -7.107 1.821 1.00 0.00 H new ATOM 0 HA TYR A 28 1.556 -9.594 2.435 1.00 0.00 H new ATOM 0 HB2 TYR A 28 0.598 -7.237 0.761 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -0.300 -8.699 1.120 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -1.212 -9.063 3.432 1.00 0.00 H new ATOM 0 HD2 TYR A 28 0.707 -5.418 2.348 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -2.180 -7.958 5.399 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -0.255 -4.319 4.315 1.00 0.00 H new ATOM 0 HH TYR A 28 -2.532 -6.001 6.442 1.00 0.00 H new ATOM 426 N HIS A 29 2.600 -10.515 0.367 1.00 0.00 N ATOM 427 CA HIS A 29 3.180 -11.106 -0.846 1.00 0.00 C ATOM 428 C HIS A 29 2.273 -10.923 -2.053 1.00 0.00 C ATOM 429 O HIS A 29 2.740 -10.653 -3.158 1.00 0.00 O ATOM 430 CB HIS A 29 3.474 -12.600 -0.661 1.00 0.00 C ATOM 431 CG HIS A 29 4.504 -12.920 0.374 1.00 0.00 C ATOM 432 ND1 HIS A 29 4.320 -13.849 1.374 1.00 0.00 N ATOM 433 CD2 HIS A 29 5.770 -12.460 0.520 1.00 0.00 C ATOM 434 CE1 HIS A 29 5.449 -13.929 2.082 1.00 0.00 C ATOM 435 NE2 HIS A 29 6.368 -13.099 1.601 1.00 0.00 N ATOM 0 H HIS A 29 2.441 -11.182 1.122 1.00 0.00 H new ATOM 0 HA HIS A 29 4.116 -10.578 -1.025 1.00 0.00 H new ATOM 0 HB2 HIS A 29 2.546 -13.107 -0.397 1.00 0.00 H new ATOM 0 HB3 HIS A 29 3.801 -13.011 -1.616 1.00 0.00 H new ATOM 0 HD2 HIS A 29 6.240 -11.715 -0.104 1.00 0.00 H new ATOM 0 HE1 HIS A 29 5.595 -14.580 2.931 1.00 0.00 H new ATOM 0 HE2 HIS A 29 7.316 -12.959 1.952 1.00 0.00 H new ATOM 443 N HIS A 30 0.980 -11.022 -1.831 1.00 0.00 N ATOM 444 CA HIS A 30 0.020 -10.924 -2.915 1.00 0.00 C ATOM 445 C HIS A 30 -0.431 -9.510 -3.179 1.00 0.00 C ATOM 446 O HIS A 30 -1.329 -9.281 -3.993 1.00 0.00 O ATOM 447 CB HIS A 30 -1.169 -11.862 -2.713 1.00 0.00 C ATOM 448 CG HIS A 30 -0.813 -13.297 -2.916 1.00 0.00 C ATOM 449 ND1 HIS A 30 -0.836 -13.924 -4.146 1.00 0.00 N ATOM 450 CD2 HIS A 30 -0.378 -14.225 -2.032 1.00 0.00 C ATOM 451 CE1 HIS A 30 -0.423 -15.173 -3.978 1.00 0.00 C ATOM 452 NE2 HIS A 30 -0.131 -15.414 -2.710 1.00 0.00 N ATOM 0 H HIS A 30 0.567 -11.170 -0.910 1.00 0.00 H new ATOM 0 HA HIS A 30 0.549 -11.250 -3.810 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -1.564 -11.729 -1.706 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -1.964 -11.588 -3.406 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -0.244 -14.068 -0.972 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -0.336 -15.899 -4.773 1.00 0.00 H new ATOM 0 HE2 HIS A 30 0.206 -16.291 -2.312 1.00 0.00 H new ATOM 460 N ALA A 31 0.185 -8.556 -2.513 1.00 0.00 N ATOM 461 CA ALA A 31 -0.107 -7.178 -2.782 1.00 0.00 C ATOM 462 C ALA A 31 0.656 -6.789 -4.006 1.00 0.00 C ATOM 463 O ALA A 31 1.776 -7.241 -4.207 1.00 0.00 O ATOM 464 CB ALA A 31 0.270 -6.282 -1.621 1.00 0.00 C ATOM 0 H ALA A 31 0.885 -8.715 -1.788 1.00 0.00 H new ATOM 0 HA ALA A 31 -1.180 -7.057 -2.932 1.00 0.00 H new ATOM 0 HB1 ALA A 31 0.032 -5.247 -1.868 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -0.288 -6.581 -0.734 1.00 0.00 H new ATOM 0 HB3 ALA A 31 1.338 -6.371 -1.424 1.00 0.00 H new ATOM 470 N CYS A 32 0.057 -6.018 -4.834 1.00 0.00 N ATOM 471 CA CYS A 32 0.697 -5.597 -6.048 1.00 0.00 C ATOM 472 C CYS A 32 0.739 -4.080 -6.157 1.00 0.00 C ATOM 473 O CYS A 32 1.671 -3.508 -6.736 1.00 0.00 O ATOM 474 CB CYS A 32 0.002 -6.251 -7.243 1.00 0.00 C ATOM 475 SG CYS A 32 -1.824 -6.171 -7.162 1.00 0.00 S ATOM 0 H CYS A 32 -0.887 -5.655 -4.702 1.00 0.00 H new ATOM 0 HA CYS A 32 1.736 -5.926 -6.039 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.338 -5.765 -8.159 1.00 0.00 H new ATOM 0 HB3 CYS A 32 0.309 -7.295 -7.305 1.00 0.00 H new ATOM 480 N LYS A 33 -0.227 -3.414 -5.557 1.00 0.00 N ATOM 481 CA LYS A 33 -0.288 -1.978 -5.628 1.00 0.00 C ATOM 482 C LYS A 33 -0.717 -1.426 -4.292 1.00 0.00 C ATOM 483 O LYS A 33 -1.451 -2.074 -3.568 1.00 0.00 O ATOM 484 CB LYS A 33 -1.276 -1.545 -6.723 1.00 0.00 C ATOM 485 CG LYS A 33 -1.292 -0.051 -7.029 1.00 0.00 C ATOM 486 CD LYS A 33 0.058 0.413 -7.554 1.00 0.00 C ATOM 487 CE LYS A 33 0.046 1.872 -7.975 1.00 0.00 C ATOM 488 NZ LYS A 33 -0.292 2.790 -6.865 1.00 0.00 N ATOM 0 H LYS A 33 -0.976 -3.848 -5.017 1.00 0.00 H new ATOM 0 HA LYS A 33 0.699 -1.588 -5.877 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -1.037 -2.085 -7.639 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -2.279 -1.850 -6.426 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -2.066 0.165 -7.765 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -1.546 0.506 -6.127 1.00 0.00 H new ATOM 0 HD2 LYS A 33 0.814 0.267 -6.783 1.00 0.00 H new ATOM 0 HD3 LYS A 33 0.346 -0.205 -8.404 1.00 0.00 H new ATOM 0 HE2 LYS A 33 1.025 2.138 -8.374 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -0.674 2.006 -8.782 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -0.153 3.773 -7.173 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -1.285 2.650 -6.589 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 0.325 2.592 -6.051 1.00 0.00 H new ATOM 502 N GLY A 34 -0.234 -0.265 -3.965 1.00 0.00 N ATOM 503 CA GLY A 34 -0.627 0.394 -2.761 1.00 0.00 C ATOM 504 C GLY A 34 -0.857 1.848 -3.039 1.00 0.00 C ATOM 505 O GLY A 34 -0.261 2.395 -4.003 1.00 0.00 O ATOM 0 H GLY A 34 0.444 0.250 -4.527 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -1.536 -0.060 -2.366 1.00 0.00 H new ATOM 0 HA3 GLY A 34 0.145 0.276 -2.001 1.00 0.00 H new ATOM 509 N GLU A 35 -1.741 2.459 -2.284 1.00 0.00 N ATOM 510 CA GLU A 35 -2.008 3.893 -2.407 1.00 0.00 C ATOM 511 C GLU A 35 -1.749 4.589 -1.085 1.00 0.00 C ATOM 512 O GLU A 35 -2.033 4.030 -0.017 1.00 0.00 O ATOM 513 CB GLU A 35 -3.449 4.189 -2.857 1.00 0.00 C ATOM 514 CG GLU A 35 -3.792 3.798 -4.290 1.00 0.00 C ATOM 515 CD GLU A 35 -2.955 4.502 -5.337 1.00 0.00 C ATOM 516 OE1 GLU A 35 -2.699 5.728 -5.226 1.00 0.00 O ATOM 517 OE2 GLU A 35 -2.570 3.848 -6.326 1.00 0.00 O ATOM 0 H GLU A 35 -2.297 1.990 -1.569 1.00 0.00 H new ATOM 0 HA GLU A 35 -1.333 4.273 -3.174 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -4.133 3.670 -2.186 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -3.634 5.256 -2.738 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -3.666 2.721 -4.402 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -4.844 4.016 -4.473 1.00 0.00 H new ATOM 524 N CYS A 36 -1.238 5.800 -1.161 1.00 0.00 N ATOM 525 CA CYS A 36 -0.938 6.595 0.014 1.00 0.00 C ATOM 526 C CYS A 36 -2.206 7.326 0.451 1.00 0.00 C ATOM 527 O CYS A 36 -2.603 8.316 -0.171 1.00 0.00 O ATOM 528 CB CYS A 36 0.156 7.636 -0.303 1.00 0.00 C ATOM 529 SG CYS A 36 1.695 6.974 -1.039 1.00 0.00 S ATOM 0 H CYS A 36 -1.018 6.264 -2.042 1.00 0.00 H new ATOM 0 HA CYS A 36 -0.582 5.938 0.807 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -0.261 8.377 -0.985 1.00 0.00 H new ATOM 0 HB3 CYS A 36 0.412 8.159 0.619 1.00 0.00 H new ATOM 534 N GLU A 37 -2.854 6.833 1.471 1.00 0.00 N ATOM 535 CA GLU A 37 -4.079 7.432 1.962 1.00 0.00 C ATOM 536 C GLU A 37 -3.775 8.434 3.053 1.00 0.00 C ATOM 537 O GLU A 37 -3.344 8.066 4.166 1.00 0.00 O ATOM 538 CB GLU A 37 -5.053 6.359 2.447 1.00 0.00 C ATOM 539 CG GLU A 37 -5.622 5.498 1.328 1.00 0.00 C ATOM 540 CD GLU A 37 -6.627 6.236 0.472 1.00 0.00 C ATOM 541 OE1 GLU A 37 -7.854 6.046 0.683 1.00 0.00 O ATOM 542 OE2 GLU A 37 -6.233 7.017 -0.412 1.00 0.00 O ATOM 0 H GLU A 37 -2.554 6.007 1.989 1.00 0.00 H new ATOM 0 HA GLU A 37 -4.559 7.964 1.140 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -4.544 5.716 3.165 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -5.875 6.840 2.977 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -4.806 5.144 0.698 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -6.097 4.617 1.760 1.00 0.00 H new ATOM 549 N TYR A 38 -3.957 9.689 2.731 1.00 0.00 N ATOM 550 CA TYR A 38 -3.664 10.763 3.647 1.00 0.00 C ATOM 551 C TYR A 38 -4.841 11.066 4.547 1.00 0.00 C ATOM 552 O TYR A 38 -5.821 11.704 4.140 1.00 0.00 O ATOM 553 CB TYR A 38 -3.187 12.016 2.915 1.00 0.00 C ATOM 554 CG TYR A 38 -1.808 11.879 2.300 1.00 0.00 C ATOM 555 CD1 TYR A 38 -1.629 11.324 1.042 1.00 0.00 C ATOM 556 CD2 TYR A 38 -0.684 12.317 2.984 1.00 0.00 C ATOM 557 CE1 TYR A 38 -0.376 11.208 0.486 1.00 0.00 C ATOM 558 CE2 TYR A 38 0.571 12.202 2.433 1.00 0.00 C ATOM 559 CZ TYR A 38 0.718 11.647 1.185 1.00 0.00 C ATOM 560 OH TYR A 38 1.964 11.538 0.628 1.00 0.00 O ATOM 0 H TYR A 38 -4.313 9.996 1.826 1.00 0.00 H new ATOM 0 HA TYR A 38 -2.845 10.426 4.283 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -3.902 12.261 2.130 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -3.182 12.853 3.613 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -2.489 10.976 0.489 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -0.796 12.755 3.965 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -0.255 10.774 -0.495 1.00 0.00 H new ATOM 0 HE2 TYR A 38 1.437 12.546 2.979 1.00 0.00 H new ATOM 0 HH TYR A 38 2.632 11.895 1.249 1.00 0.00 H new ATOM 570 N HIS A 39 -4.744 10.574 5.747 1.00 0.00 N ATOM 571 CA HIS A 39 -5.737 10.761 6.765 1.00 0.00 C ATOM 572 C HIS A 39 -5.009 10.875 8.092 1.00 0.00 C ATOM 573 O HIS A 39 -4.416 9.907 8.568 1.00 0.00 O ATOM 574 CB HIS A 39 -6.728 9.568 6.765 1.00 0.00 C ATOM 575 CG HIS A 39 -7.841 9.647 7.782 1.00 0.00 C ATOM 576 ND1 HIS A 39 -8.392 8.544 8.400 1.00 0.00 N ATOM 577 CD2 HIS A 39 -8.529 10.718 8.256 1.00 0.00 C ATOM 578 CE1 HIS A 39 -9.370 8.956 9.208 1.00 0.00 C ATOM 579 NE2 HIS A 39 -9.498 10.275 9.159 1.00 0.00 N ATOM 0 H HIS A 39 -3.948 10.015 6.054 1.00 0.00 H new ATOM 0 HA HIS A 39 -6.321 11.664 6.585 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -7.171 9.487 5.773 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -6.165 8.651 6.939 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -8.355 11.747 7.979 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -9.976 8.304 9.819 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -10.166 10.848 9.674 1.00 0.00 H new ATOM 587 N GLY A 40 -5.010 12.051 8.657 1.00 0.00 N ATOM 588 CA GLY A 40 -4.293 12.276 9.883 1.00 0.00 C ATOM 589 C GLY A 40 -2.878 12.700 9.598 1.00 0.00 C ATOM 590 O GLY A 40 -2.578 13.167 8.490 1.00 0.00 O ATOM 0 H GLY A 40 -5.498 12.868 8.289 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -4.797 13.044 10.470 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -4.292 11.366 10.482 1.00 0.00 H new ATOM 594 N ARG A 41 -1.998 12.546 10.557 1.00 0.00 N ATOM 595 CA ARG A 41 -0.607 12.911 10.349 1.00 0.00 C ATOM 596 C ARG A 41 0.176 11.740 9.784 1.00 0.00 C ATOM 597 O ARG A 41 1.228 11.919 9.198 1.00 0.00 O ATOM 598 CB ARG A 41 0.048 13.450 11.624 1.00 0.00 C ATOM 599 CG ARG A 41 -0.500 14.800 12.086 1.00 0.00 C ATOM 600 CD ARG A 41 0.234 15.309 13.322 1.00 0.00 C ATOM 601 NE ARG A 41 1.685 15.430 13.094 1.00 0.00 N ATOM 602 CZ ARG A 41 2.603 15.716 14.041 1.00 0.00 C ATOM 603 NH1 ARG A 41 2.232 16.004 15.286 1.00 0.00 N ATOM 604 NH2 ARG A 41 3.891 15.733 13.730 1.00 0.00 N ATOM 0 H ARG A 41 -2.211 12.175 11.483 1.00 0.00 H new ATOM 0 HA ARG A 41 -0.590 13.721 9.620 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -0.087 12.722 12.424 1.00 0.00 H new ATOM 0 HB3 ARG A 41 1.121 13.544 11.456 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -0.405 15.527 11.280 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -1.563 14.706 12.306 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -0.170 16.280 13.609 1.00 0.00 H new ATOM 0 HD3 ARG A 41 0.054 14.630 14.155 1.00 0.00 H new ATOM 0 HE ARG A 41 2.023 15.286 12.143 1.00 0.00 H new ATOM 0 HH11 ARG A 41 1.243 16.011 15.535 1.00 0.00 H new ATOM 0 HH12 ARG A 41 2.937 16.218 15.992 1.00 0.00 H new ATOM 0 HH21 ARG A 41 4.188 15.530 12.776 1.00 0.00 H new ATOM 0 HH22 ARG A 41 4.586 15.949 14.445 1.00 0.00 H new ATOM 618 N GLU A 42 -0.346 10.555 9.969 1.00 0.00 N ATOM 619 CA GLU A 42 0.242 9.348 9.421 1.00 0.00 C ATOM 620 C GLU A 42 -0.397 9.097 8.064 1.00 0.00 C ATOM 621 O GLU A 42 -1.576 9.421 7.864 1.00 0.00 O ATOM 622 CB GLU A 42 -0.056 8.158 10.354 1.00 0.00 C ATOM 623 CG GLU A 42 0.519 6.814 9.899 1.00 0.00 C ATOM 624 CD GLU A 42 2.023 6.765 9.946 1.00 0.00 C ATOM 625 OE1 GLU A 42 2.572 6.297 10.969 1.00 0.00 O ATOM 626 OE2 GLU A 42 2.685 7.180 8.986 1.00 0.00 O ATOM 0 H GLU A 42 -1.197 10.393 10.507 1.00 0.00 H new ATOM 0 HA GLU A 42 1.322 9.459 9.325 1.00 0.00 H new ATOM 0 HB2 GLU A 42 0.337 8.386 11.345 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -1.137 8.057 10.455 1.00 0.00 H new ATOM 0 HG2 GLU A 42 0.116 6.022 10.530 1.00 0.00 H new ATOM 0 HG3 GLU A 42 0.187 6.610 8.881 1.00 0.00 H new ATOM 633 N VAL A 43 0.340 8.559 7.140 1.00 0.00 N ATOM 634 CA VAL A 43 -0.226 8.237 5.861 1.00 0.00 C ATOM 635 C VAL A 43 -0.285 6.730 5.719 1.00 0.00 C ATOM 636 O VAL A 43 0.716 6.020 5.900 1.00 0.00 O ATOM 637 CB VAL A 43 0.473 8.949 4.656 1.00 0.00 C ATOM 638 CG1 VAL A 43 1.938 8.659 4.600 1.00 0.00 C ATOM 639 CG2 VAL A 43 -0.177 8.573 3.342 1.00 0.00 C ATOM 0 H VAL A 43 1.329 8.334 7.244 1.00 0.00 H new ATOM 0 HA VAL A 43 -1.240 8.636 5.827 1.00 0.00 H new ATOM 0 HB VAL A 43 0.349 10.020 4.818 1.00 0.00 H new ATOM 0 HG11 VAL A 43 2.379 9.175 3.747 1.00 0.00 H new ATOM 0 HG12 VAL A 43 2.413 9.005 5.518 1.00 0.00 H new ATOM 0 HG13 VAL A 43 2.093 7.585 4.494 1.00 0.00 H new ATOM 0 HG21 VAL A 43 0.332 9.084 2.525 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -0.106 7.495 3.196 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -1.226 8.868 3.357 1.00 0.00 H new ATOM 649 N HIS A 44 -1.457 6.246 5.457 1.00 0.00 N ATOM 650 CA HIS A 44 -1.712 4.839 5.456 1.00 0.00 C ATOM 651 C HIS A 44 -1.676 4.289 4.061 1.00 0.00 C ATOM 652 O HIS A 44 -2.367 4.772 3.177 1.00 0.00 O ATOM 653 CB HIS A 44 -3.077 4.537 6.103 1.00 0.00 C ATOM 654 CG HIS A 44 -3.183 4.883 7.578 1.00 0.00 C ATOM 655 ND1 HIS A 44 -3.890 4.136 8.489 1.00 0.00 N ATOM 656 CD2 HIS A 44 -2.673 5.924 8.283 1.00 0.00 C ATOM 657 CE1 HIS A 44 -3.796 4.719 9.678 1.00 0.00 C ATOM 658 NE2 HIS A 44 -3.064 5.810 9.613 1.00 0.00 N ATOM 0 H HIS A 44 -2.271 6.820 5.236 1.00 0.00 H new ATOM 0 HA HIS A 44 -0.928 4.356 6.040 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -3.847 5.085 5.561 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -3.294 3.476 5.978 1.00 0.00 H new ATOM 0 HD1 HIS A 44 -4.401 3.277 8.286 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -2.061 6.715 7.876 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -4.259 4.347 10.580 1.00 0.00 H new ATOM 666 N CYS A 45 -0.852 3.328 3.857 1.00 0.00 N ATOM 667 CA CYS A 45 -0.807 2.641 2.605 1.00 0.00 C ATOM 668 C CYS A 45 -1.773 1.526 2.606 1.00 0.00 C ATOM 669 O CYS A 45 -1.653 0.593 3.400 1.00 0.00 O ATOM 670 CB CYS A 45 0.571 2.101 2.296 1.00 0.00 C ATOM 671 SG CYS A 45 1.629 3.249 1.422 1.00 0.00 S ATOM 0 H CYS A 45 -0.185 2.989 4.551 1.00 0.00 H new ATOM 0 HA CYS A 45 -1.065 3.366 1.833 1.00 0.00 H new ATOM 0 HB2 CYS A 45 1.056 1.817 3.230 1.00 0.00 H new ATOM 0 HB3 CYS A 45 0.468 1.194 1.701 1.00 0.00 H new ATOM 676 N HIS A 46 -2.758 1.624 1.784 1.00 0.00 N ATOM 677 CA HIS A 46 -3.657 0.553 1.635 1.00 0.00 C ATOM 678 C HIS A 46 -3.186 -0.264 0.480 1.00 0.00 C ATOM 679 O HIS A 46 -2.986 0.259 -0.640 1.00 0.00 O ATOM 680 CB HIS A 46 -5.105 1.026 1.497 1.00 0.00 C ATOM 681 CG HIS A 46 -5.610 1.711 2.743 1.00 0.00 C ATOM 682 ND1 HIS A 46 -6.566 2.692 2.754 1.00 0.00 N ATOM 683 CD2 HIS A 46 -5.251 1.532 4.044 1.00 0.00 C ATOM 684 CE1 HIS A 46 -6.754 3.082 4.019 1.00 0.00 C ATOM 685 NE2 HIS A 46 -5.977 2.406 4.845 1.00 0.00 N ATOM 0 H HIS A 46 -2.955 2.441 1.206 1.00 0.00 H new ATOM 0 HA HIS A 46 -3.667 -0.065 2.532 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -5.181 1.712 0.653 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -5.743 0.171 1.272 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -4.518 0.823 4.398 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -7.450 3.849 4.325 1.00 0.00 H new ATOM 0 HE2 HIS A 46 -5.921 2.504 5.859 1.00 0.00 H new ATOM 693 N CYS A 47 -2.908 -1.498 0.772 1.00 0.00 N ATOM 694 CA CYS A 47 -2.344 -2.404 -0.178 1.00 0.00 C ATOM 695 C CYS A 47 -3.429 -3.208 -0.840 1.00 0.00 C ATOM 696 O CYS A 47 -4.275 -3.795 -0.166 1.00 0.00 O ATOM 697 CB CYS A 47 -1.350 -3.323 0.522 1.00 0.00 C ATOM 698 SG CYS A 47 -0.040 -2.433 1.430 1.00 0.00 S ATOM 0 H CYS A 47 -3.070 -1.909 1.691 1.00 0.00 H new ATOM 0 HA CYS A 47 -1.821 -1.837 -0.948 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -1.890 -3.965 1.218 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -0.887 -3.975 -0.219 1.00 0.00 H new ATOM 703 N TYR A 48 -3.403 -3.225 -2.133 1.00 0.00 N ATOM 704 CA TYR A 48 -4.360 -3.929 -2.937 1.00 0.00 C ATOM 705 C TYR A 48 -3.668 -5.125 -3.540 1.00 0.00 C ATOM 706 O TYR A 48 -2.480 -5.030 -3.921 1.00 0.00 O ATOM 707 CB TYR A 48 -4.845 -3.032 -4.078 1.00 0.00 C ATOM 708 CG TYR A 48 -5.427 -1.709 -3.652 1.00 0.00 C ATOM 709 CD1 TYR A 48 -6.764 -1.592 -3.335 1.00 0.00 C ATOM 710 CD2 TYR A 48 -4.636 -0.568 -3.587 1.00 0.00 C ATOM 711 CE1 TYR A 48 -7.300 -0.384 -2.967 1.00 0.00 C ATOM 712 CE2 TYR A 48 -5.171 0.644 -3.210 1.00 0.00 C ATOM 713 CZ TYR A 48 -6.505 0.731 -2.904 1.00 0.00 C ATOM 714 OH TYR A 48 -7.056 1.936 -2.540 1.00 0.00 O ATOM 0 H TYR A 48 -2.695 -2.735 -2.680 1.00 0.00 H new ATOM 0 HA TYR A 48 -5.210 -4.227 -2.323 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -4.008 -2.843 -4.751 1.00 0.00 H new ATOM 0 HB3 TYR A 48 -5.598 -3.574 -4.650 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -7.399 -2.465 -3.377 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -3.587 -0.633 -3.836 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -8.350 -0.311 -2.726 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -4.543 1.521 -3.156 1.00 0.00 H new ATOM 0 HH TYR A 48 -7.650 1.805 -1.771 1.00 0.00 H new ATOM 724 N GLY A 49 -4.356 -6.227 -3.625 1.00 0.00 N ATOM 725 CA GLY A 49 -3.764 -7.388 -4.218 1.00 0.00 C ATOM 726 C GLY A 49 -4.726 -8.524 -4.351 1.00 0.00 C ATOM 727 O GLY A 49 -5.864 -8.452 -3.862 1.00 0.00 O ATOM 0 H GLY A 49 -5.314 -6.345 -3.296 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -3.376 -7.129 -5.203 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -2.914 -7.706 -3.614 1.00 0.00 H new ATOM 731 N ASP A 50 -4.267 -9.575 -4.964 1.00 0.00 N ATOM 732 CA ASP A 50 -5.084 -10.727 -5.243 1.00 0.00 C ATOM 733 C ASP A 50 -4.437 -11.981 -4.713 1.00 0.00 C ATOM 734 O ASP A 50 -3.342 -12.349 -5.146 1.00 0.00 O ATOM 735 CB ASP A 50 -5.325 -10.867 -6.746 1.00 0.00 C ATOM 736 CG ASP A 50 -6.090 -12.126 -7.094 1.00 0.00 C ATOM 737 OD1 ASP A 50 -7.295 -12.212 -6.774 1.00 0.00 O ATOM 738 OD2 ASP A 50 -5.501 -13.039 -7.719 1.00 0.00 O ATOM 0 H ASP A 50 -3.304 -9.661 -5.290 1.00 0.00 H new ATOM 0 HA ASP A 50 -6.042 -10.586 -4.743 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -5.878 -9.999 -7.105 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -4.367 -10.872 -7.266 1.00 0.00 H new