USER MOD reduce.3.24.130724 H: found=0, std=0, add=340, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 338 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 31 HIS HE2 : A 31 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Set 1.1: A 26 LYS NZ :NH3+ -127:sc= -0.501 (180deg=-2.23!) USER MOD Set 1.2: A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 GLY N :NH3+ 174:sc= 0 (180deg=-0.0355) 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 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 GLN : amide:sc= -0.076 K(o=-0.076,f=-2!) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 CYS SG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ -155:sc=-0.00415 (180deg=-0.538) USER MOD Single : A 16 ASN : amide:sc= -0.011 K(o=-0.011,f=-2.9!) USER MOD Single : A 17 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.0982) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 CYS SG : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 71:sc= 0.274 USER MOD Single : A 30 GLN : amide:sc= -0.116 K(o=-0.12,f=-1.7!) USER MOD Single : A 36 THR OG1 : rot 43:sc= -0.405 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -28.463 -6.348 -21.638 1.00 0.00 N ATOM 2 CA GLY A 1 -29.076 -7.497 -20.998 1.00 0.00 C ATOM 3 C GLY A 1 -28.211 -8.078 -19.897 1.00 0.00 C ATOM 4 O GLY A 1 -28.097 -9.296 -19.766 1.00 0.00 O ATOM 0 H1 GLY A 1 -29.044 -6.050 -22.448 1.00 0.00 H new ATOM 0 H2 GLY A 1 -28.394 -5.566 -20.956 1.00 0.00 H new ATOM 0 H3 GLY A 1 -27.511 -6.603 -21.970 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -30.041 -7.206 -20.582 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -29.270 -8.265 -21.747 1.00 0.00 H new ATOM 8 N SER A 2 -27.597 -7.204 -19.105 1.00 0.00 N ATOM 9 CA SER A 2 -26.732 -7.637 -18.014 1.00 0.00 C ATOM 10 C SER A 2 -27.536 -7.844 -16.734 1.00 0.00 C ATOM 11 O SER A 2 -28.671 -7.382 -16.618 1.00 0.00 O ATOM 12 CB SER A 2 -25.625 -6.609 -17.774 1.00 0.00 C ATOM 13 OG SER A 2 -24.908 -6.344 -18.967 1.00 0.00 O ATOM 0 H SER A 2 -27.683 -6.192 -19.199 1.00 0.00 H new ATOM 0 HA SER A 2 -26.280 -8.588 -18.296 1.00 0.00 H new ATOM 0 HB2 SER A 2 -26.059 -5.684 -17.394 1.00 0.00 H new ATOM 0 HB3 SER A 2 -24.941 -6.978 -17.009 1.00 0.00 H new ATOM 0 HG SER A 2 -24.207 -5.683 -18.788 1.00 0.00 H new ATOM 19 N SER A 3 -26.938 -8.543 -15.774 1.00 0.00 N ATOM 20 CA SER A 3 -27.599 -8.816 -14.503 1.00 0.00 C ATOM 21 C SER A 3 -27.138 -7.834 -13.430 1.00 0.00 C ATOM 22 O SER A 3 -25.989 -7.395 -13.426 1.00 0.00 O ATOM 23 CB SER A 3 -27.314 -10.250 -14.054 1.00 0.00 C ATOM 24 OG SER A 3 -28.078 -10.587 -12.908 1.00 0.00 O ATOM 0 H SER A 3 -25.998 -8.930 -15.852 1.00 0.00 H new ATOM 0 HA SER A 3 -28.673 -8.694 -14.646 1.00 0.00 H new ATOM 0 HB2 SER A 3 -27.545 -10.941 -14.865 1.00 0.00 H new ATOM 0 HB3 SER A 3 -26.252 -10.361 -13.833 1.00 0.00 H new ATOM 0 HG SER A 3 -27.879 -11.509 -12.642 1.00 0.00 H new ATOM 30 N GLY A 4 -28.046 -7.493 -12.520 1.00 0.00 N ATOM 31 CA GLY A 4 -27.715 -6.565 -11.454 1.00 0.00 C ATOM 32 C GLY A 4 -26.997 -7.239 -10.301 1.00 0.00 C ATOM 33 O GLY A 4 -27.613 -7.576 -9.290 1.00 0.00 O ATOM 0 H GLY A 4 -29.004 -7.843 -12.502 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -27.088 -5.768 -11.852 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -28.629 -6.098 -11.086 1.00 0.00 H new ATOM 37 N SER A 5 -25.692 -7.437 -10.453 1.00 0.00 N ATOM 38 CA SER A 5 -24.890 -8.080 -9.418 1.00 0.00 C ATOM 39 C SER A 5 -23.487 -7.483 -9.369 1.00 0.00 C ATOM 40 O SER A 5 -22.939 -7.072 -10.392 1.00 0.00 O ATOM 41 CB SER A 5 -24.808 -9.586 -9.670 1.00 0.00 C ATOM 42 OG SER A 5 -23.935 -10.211 -8.745 1.00 0.00 O ATOM 0 H SER A 5 -25.167 -7.162 -11.283 1.00 0.00 H new ATOM 0 HA SER A 5 -25.373 -7.906 -8.457 1.00 0.00 H new ATOM 0 HB2 SER A 5 -25.802 -10.026 -9.591 1.00 0.00 H new ATOM 0 HB3 SER A 5 -24.458 -9.769 -10.686 1.00 0.00 H new ATOM 0 HG SER A 5 -23.901 -11.174 -8.926 1.00 0.00 H new ATOM 48 N SER A 6 -22.911 -7.439 -8.172 1.00 0.00 N ATOM 49 CA SER A 6 -21.573 -6.889 -7.987 1.00 0.00 C ATOM 50 C SER A 6 -20.636 -7.355 -9.098 1.00 0.00 C ATOM 51 O SER A 6 -20.575 -8.541 -9.417 1.00 0.00 O ATOM 52 CB SER A 6 -21.013 -7.303 -6.625 1.00 0.00 C ATOM 53 OG SER A 6 -21.638 -6.583 -5.576 1.00 0.00 O ATOM 0 H SER A 6 -23.350 -7.778 -7.316 1.00 0.00 H new ATOM 0 HA SER A 6 -21.644 -5.802 -8.028 1.00 0.00 H new ATOM 0 HB2 SER A 6 -21.163 -8.372 -6.476 1.00 0.00 H new ATOM 0 HB3 SER A 6 -19.938 -7.126 -6.601 1.00 0.00 H new ATOM 0 HG SER A 6 -21.264 -6.867 -4.716 1.00 0.00 H new ATOM 59 N GLY A 7 -19.908 -6.410 -9.684 1.00 0.00 N ATOM 60 CA GLY A 7 -18.984 -6.741 -10.752 1.00 0.00 C ATOM 61 C GLY A 7 -17.538 -6.725 -10.295 1.00 0.00 C ATOM 62 O GLY A 7 -16.655 -6.280 -11.028 1.00 0.00 O ATOM 0 H GLY A 7 -19.942 -5.421 -9.438 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -19.227 -7.728 -11.145 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -19.111 -6.032 -11.570 1.00 0.00 H new ATOM 66 N GLN A 8 -17.298 -7.209 -9.081 1.00 0.00 N ATOM 67 CA GLN A 8 -15.949 -7.245 -8.527 1.00 0.00 C ATOM 68 C GLN A 8 -15.749 -8.487 -7.664 1.00 0.00 C ATOM 69 O GLN A 8 -16.452 -8.688 -6.674 1.00 0.00 O ATOM 70 CB GLN A 8 -15.680 -5.986 -7.701 1.00 0.00 C ATOM 71 CG GLN A 8 -15.677 -4.708 -8.524 1.00 0.00 C ATOM 72 CD GLN A 8 -14.362 -4.480 -9.243 1.00 0.00 C ATOM 73 OE1 GLN A 8 -13.938 -5.297 -10.060 1.00 0.00 O ATOM 74 NE2 GLN A 8 -13.709 -3.364 -8.941 1.00 0.00 N ATOM 0 H GLN A 8 -18.019 -7.581 -8.463 1.00 0.00 H new ATOM 0 HA GLN A 8 -15.243 -7.283 -9.357 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -16.437 -5.904 -6.921 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -14.717 -6.089 -7.201 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -16.484 -4.749 -9.255 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -15.882 -3.859 -7.871 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -14.098 -2.715 -8.257 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -12.818 -3.156 -9.393 1.00 0.00 H new ATOM 83 N LYS A 9 -14.785 -9.317 -8.046 1.00 0.00 N ATOM 84 CA LYS A 9 -14.490 -10.539 -7.307 1.00 0.00 C ATOM 85 C LYS A 9 -13.187 -10.402 -6.526 1.00 0.00 C ATOM 86 O LYS A 9 -13.178 -10.482 -5.299 1.00 0.00 O ATOM 87 CB LYS A 9 -14.400 -11.730 -8.265 1.00 0.00 C ATOM 88 CG LYS A 9 -15.753 -12.295 -8.662 1.00 0.00 C ATOM 89 CD LYS A 9 -15.639 -13.229 -9.855 1.00 0.00 C ATOM 90 CE LYS A 9 -16.725 -14.293 -9.835 1.00 0.00 C ATOM 91 NZ LYS A 9 -16.993 -14.838 -11.195 1.00 0.00 N ATOM 0 H LYS A 9 -14.194 -9.166 -8.864 1.00 0.00 H new ATOM 0 HA LYS A 9 -15.301 -10.710 -6.599 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -13.866 -11.423 -9.164 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -13.810 -12.518 -7.797 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -16.186 -12.832 -7.818 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -16.433 -11.478 -8.902 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -15.710 -12.653 -10.778 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -14.659 -13.707 -9.852 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -16.426 -15.104 -9.171 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -17.642 -13.868 -9.427 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -17.739 -15.560 -11.139 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -17.303 -14.069 -11.823 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -16.125 -15.266 -11.575 1.00 0.00 H new ATOM 105 N GLU A 10 -12.090 -10.194 -7.247 1.00 0.00 N ATOM 106 CA GLU A 10 -10.782 -10.045 -6.620 1.00 0.00 C ATOM 107 C GLU A 10 -10.308 -8.596 -6.686 1.00 0.00 C ATOM 108 O GLU A 10 -10.180 -8.021 -7.768 1.00 0.00 O ATOM 109 CB GLU A 10 -9.759 -10.958 -7.299 1.00 0.00 C ATOM 110 CG GLU A 10 -10.148 -12.427 -7.281 1.00 0.00 C ATOM 111 CD GLU A 10 -9.029 -13.333 -7.754 1.00 0.00 C ATOM 112 OE1 GLU A 10 -8.514 -13.109 -8.869 1.00 0.00 O ATOM 113 OE2 GLU A 10 -8.666 -14.267 -7.007 1.00 0.00 O ATOM 0 H GLU A 10 -12.081 -10.125 -8.265 1.00 0.00 H new ATOM 0 HA GLU A 10 -10.876 -10.331 -5.572 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -9.629 -10.638 -8.333 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -8.795 -10.840 -6.805 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -10.436 -12.710 -6.269 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -11.023 -12.575 -7.915 1.00 0.00 H new ATOM 120 N LYS A 11 -10.051 -8.010 -5.522 1.00 0.00 N ATOM 121 CA LYS A 11 -9.591 -6.628 -5.445 1.00 0.00 C ATOM 122 C LYS A 11 -8.072 -6.566 -5.323 1.00 0.00 C ATOM 123 O LYS A 11 -7.471 -7.312 -4.548 1.00 0.00 O ATOM 124 CB LYS A 11 -10.239 -5.919 -4.254 1.00 0.00 C ATOM 125 CG LYS A 11 -10.072 -4.409 -4.281 1.00 0.00 C ATOM 126 CD LYS A 11 -10.751 -3.752 -3.091 1.00 0.00 C ATOM 127 CE LYS A 11 -10.335 -2.297 -2.945 1.00 0.00 C ATOM 128 NZ LYS A 11 -11.124 -1.402 -3.837 1.00 0.00 N ATOM 0 H LYS A 11 -10.153 -8.471 -4.618 1.00 0.00 H new ATOM 0 HA LYS A 11 -9.884 -6.122 -6.365 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -11.302 -6.158 -4.234 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -9.807 -6.308 -3.332 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -9.011 -4.159 -4.279 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -10.491 -4.012 -5.205 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -11.833 -3.812 -3.209 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -10.499 -4.296 -2.181 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -10.466 -1.984 -1.909 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -9.275 -2.197 -3.177 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -10.810 -0.419 -3.708 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -10.980 -1.684 -4.828 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -12.134 -1.477 -3.599 1.00 0.00 H new ATOM 142 N CYS A 12 -7.457 -5.673 -6.091 1.00 0.00 N ATOM 143 CA CYS A 12 -6.007 -5.514 -6.067 1.00 0.00 C ATOM 144 C CYS A 12 -5.624 -4.071 -5.757 1.00 0.00 C ATOM 145 O CYS A 12 -5.894 -3.163 -6.543 1.00 0.00 O ATOM 146 CB CYS A 12 -5.405 -5.937 -7.408 1.00 0.00 C ATOM 147 SG CYS A 12 -5.402 -7.724 -7.684 1.00 0.00 S ATOM 0 H CYS A 12 -7.939 -5.049 -6.737 1.00 0.00 H new ATOM 0 HA CYS A 12 -5.609 -6.154 -5.280 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -5.963 -5.457 -8.212 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -4.381 -5.569 -7.467 1.00 0.00 H new ATOM 0 HG CYS A 12 -4.876 -7.983 -8.844 1.00 0.00 H new ATOM 153 N PHE A 13 -4.995 -3.866 -4.604 1.00 0.00 N ATOM 154 CA PHE A 13 -4.576 -2.532 -4.188 1.00 0.00 C ATOM 155 C PHE A 13 -3.263 -2.140 -4.859 1.00 0.00 C ATOM 156 O PHE A 13 -2.186 -2.558 -4.433 1.00 0.00 O ATOM 157 CB PHE A 13 -4.423 -2.475 -2.667 1.00 0.00 C ATOM 158 CG PHE A 13 -5.601 -3.036 -1.924 1.00 0.00 C ATOM 159 CD1 PHE A 13 -6.746 -2.278 -1.740 1.00 0.00 C ATOM 160 CD2 PHE A 13 -5.563 -4.321 -1.408 1.00 0.00 C ATOM 161 CE1 PHE A 13 -7.833 -2.791 -1.057 1.00 0.00 C ATOM 162 CE2 PHE A 13 -6.647 -4.840 -0.724 1.00 0.00 C ATOM 163 CZ PHE A 13 -7.782 -4.074 -0.547 1.00 0.00 C ATOM 0 H PHE A 13 -4.764 -4.606 -3.941 1.00 0.00 H new ATOM 0 HA PHE A 13 -5.345 -1.824 -4.496 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.527 -3.025 -2.379 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -4.272 -1.439 -2.364 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -6.790 -1.274 -2.135 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -4.677 -4.924 -1.541 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -8.720 -2.190 -0.922 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -6.606 -5.844 -0.328 1.00 0.00 H new ATOM 0 HZ PHE A 13 -8.628 -4.477 -0.011 1.00 0.00 H new ATOM 173 N LYS A 14 -3.360 -1.335 -5.911 1.00 0.00 N ATOM 174 CA LYS A 14 -2.182 -0.885 -6.642 1.00 0.00 C ATOM 175 C LYS A 14 -1.850 0.564 -6.300 1.00 0.00 C ATOM 176 O LYS A 14 -2.744 1.375 -6.056 1.00 0.00 O ATOM 177 CB LYS A 14 -2.406 -1.026 -8.149 1.00 0.00 C ATOM 178 CG LYS A 14 -1.126 -0.956 -8.964 1.00 0.00 C ATOM 179 CD LYS A 14 -1.240 -1.755 -10.251 1.00 0.00 C ATOM 180 CE LYS A 14 -1.884 -0.936 -11.360 1.00 0.00 C ATOM 181 NZ LYS A 14 -3.367 -0.903 -11.236 1.00 0.00 N ATOM 0 H LYS A 14 -4.244 -0.980 -6.277 1.00 0.00 H new ATOM 0 HA LYS A 14 -1.341 -1.512 -6.346 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.901 -1.977 -8.347 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.082 -0.239 -8.482 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.900 0.084 -9.199 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.295 -1.337 -8.371 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.249 -2.082 -10.567 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.830 -2.654 -10.072 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.495 0.082 -11.333 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -1.610 -1.356 -12.328 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.790 -0.728 -12.170 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.705 -1.815 -10.869 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -3.644 -0.143 -10.583 1.00 0.00 H new ATOM 195 N CYS A 15 -0.561 0.884 -6.285 1.00 0.00 N ATOM 196 CA CYS A 15 -0.111 2.236 -5.974 1.00 0.00 C ATOM 197 C CYS A 15 -0.378 3.180 -7.143 1.00 0.00 C ATOM 198 O CYS A 15 -0.891 2.768 -8.182 1.00 0.00 O ATOM 199 CB CYS A 15 1.381 2.234 -5.636 1.00 0.00 C ATOM 200 SG CYS A 15 1.880 3.540 -4.468 1.00 0.00 S ATOM 0 H CYS A 15 0.192 0.225 -6.485 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.672 2.589 -5.109 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.646 1.264 -5.215 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.952 2.348 -6.558 1.00 0.00 H new ATOM 205 N ASN A 16 -0.025 4.449 -6.964 1.00 0.00 N ATOM 206 CA ASN A 16 -0.226 5.452 -8.003 1.00 0.00 C ATOM 207 C ASN A 16 1.103 5.856 -8.634 1.00 0.00 C ATOM 208 O ASN A 16 1.309 5.690 -9.836 1.00 0.00 O ATOM 209 CB ASN A 16 -0.923 6.684 -7.423 1.00 0.00 C ATOM 210 CG ASN A 16 -2.368 6.410 -7.053 1.00 0.00 C ATOM 211 OD1 ASN A 16 -2.810 5.261 -7.040 1.00 0.00 O ATOM 212 ND2 ASN A 16 -3.112 7.468 -6.749 1.00 0.00 N ATOM 0 H ASN A 16 0.402 4.807 -6.109 1.00 0.00 H new ATOM 0 HA ASN A 16 -0.857 5.016 -8.777 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -0.382 7.022 -6.539 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.884 7.496 -8.150 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -4.091 7.346 -6.492 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -2.704 8.402 -6.773 1.00 0.00 H new ATOM 219 N LYS A 17 2.004 6.387 -7.814 1.00 0.00 N ATOM 220 CA LYS A 17 3.315 6.813 -8.289 1.00 0.00 C ATOM 221 C LYS A 17 4.039 5.668 -8.988 1.00 0.00 C ATOM 222 O LYS A 17 4.264 5.708 -10.198 1.00 0.00 O ATOM 223 CB LYS A 17 4.160 7.329 -7.122 1.00 0.00 C ATOM 224 CG LYS A 17 3.926 8.795 -6.802 1.00 0.00 C ATOM 225 CD LYS A 17 2.763 8.977 -5.840 1.00 0.00 C ATOM 226 CE LYS A 17 2.483 10.448 -5.576 1.00 0.00 C ATOM 227 NZ LYS A 17 1.927 11.131 -6.777 1.00 0.00 N ATOM 0 H LYS A 17 1.850 6.533 -6.816 1.00 0.00 H new ATOM 0 HA LYS A 17 3.169 7.619 -9.008 1.00 0.00 H new ATOM 0 HB2 LYS A 17 3.942 6.733 -6.236 1.00 0.00 H new ATOM 0 HB3 LYS A 17 5.214 7.181 -7.355 1.00 0.00 H new ATOM 0 HG2 LYS A 17 4.830 9.222 -6.367 1.00 0.00 H new ATOM 0 HG3 LYS A 17 3.726 9.342 -7.723 1.00 0.00 H new ATOM 0 HD2 LYS A 17 1.871 8.504 -6.252 1.00 0.00 H new ATOM 0 HD3 LYS A 17 2.985 8.473 -4.899 1.00 0.00 H new ATOM 0 HE2 LYS A 17 1.781 10.541 -4.748 1.00 0.00 H new ATOM 0 HE3 LYS A 17 3.404 10.944 -5.270 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 1.577 12.073 -6.510 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 2.672 11.229 -7.496 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 1.143 10.568 -7.165 1.00 0.00 H new ATOM 241 N CYS A 18 4.401 4.646 -8.220 1.00 0.00 N ATOM 242 CA CYS A 18 5.099 3.488 -8.765 1.00 0.00 C ATOM 243 C CYS A 18 4.128 2.558 -9.489 1.00 0.00 C ATOM 244 O CYS A 18 4.482 1.932 -10.487 1.00 0.00 O ATOM 245 CB CYS A 18 5.815 2.725 -7.649 1.00 0.00 C ATOM 246 SG CYS A 18 4.702 2.065 -6.366 1.00 0.00 S ATOM 0 H CYS A 18 4.222 4.596 -7.217 1.00 0.00 H new ATOM 0 HA CYS A 18 5.837 3.846 -9.483 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.375 1.900 -8.089 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.541 3.388 -7.179 1.00 0.00 H new ATOM 251 N GLU A 19 2.904 2.476 -8.977 1.00 0.00 N ATOM 252 CA GLU A 19 1.883 1.624 -9.575 1.00 0.00 C ATOM 253 C GLU A 19 2.217 0.149 -9.370 1.00 0.00 C ATOM 254 O GLU A 19 2.123 -0.656 -10.297 1.00 0.00 O ATOM 255 CB GLU A 19 1.746 1.924 -11.069 1.00 0.00 C ATOM 256 CG GLU A 19 1.676 3.408 -11.388 1.00 0.00 C ATOM 257 CD GLU A 19 1.725 3.688 -12.877 1.00 0.00 C ATOM 258 OE1 GLU A 19 0.993 3.014 -13.632 1.00 0.00 O ATOM 259 OE2 GLU A 19 2.494 4.582 -13.288 1.00 0.00 O ATOM 0 H GLU A 19 2.596 2.988 -8.151 1.00 0.00 H new ATOM 0 HA GLU A 19 0.935 1.837 -9.081 1.00 0.00 H new ATOM 0 HB2 GLU A 19 2.593 1.487 -11.598 1.00 0.00 H new ATOM 0 HB3 GLU A 19 0.848 1.437 -11.448 1.00 0.00 H new ATOM 0 HG2 GLU A 19 0.756 3.822 -10.975 1.00 0.00 H new ATOM 0 HG3 GLU A 19 2.504 3.920 -10.898 1.00 0.00 H new ATOM 266 N LYS A 20 2.610 -0.198 -8.149 1.00 0.00 N ATOM 267 CA LYS A 20 2.959 -1.575 -7.819 1.00 0.00 C ATOM 268 C LYS A 20 1.820 -2.261 -7.071 1.00 0.00 C ATOM 269 O LYS A 20 1.162 -1.652 -6.227 1.00 0.00 O ATOM 270 CB LYS A 20 4.233 -1.612 -6.973 1.00 0.00 C ATOM 271 CG LYS A 20 5.509 -1.513 -7.791 1.00 0.00 C ATOM 272 CD LYS A 20 6.710 -2.028 -7.016 1.00 0.00 C ATOM 273 CE LYS A 20 6.741 -3.548 -6.981 1.00 0.00 C ATOM 274 NZ LYS A 20 8.114 -4.069 -6.734 1.00 0.00 N ATOM 0 H LYS A 20 2.695 0.456 -7.371 1.00 0.00 H new ATOM 0 HA LYS A 20 3.134 -2.112 -8.751 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.207 -0.792 -6.256 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.251 -2.538 -6.398 1.00 0.00 H new ATOM 0 HG2 LYS A 20 5.397 -2.085 -8.712 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.678 -0.475 -8.079 1.00 0.00 H new ATOM 0 HD2 LYS A 20 7.626 -1.655 -7.473 1.00 0.00 H new ATOM 0 HD3 LYS A 20 6.681 -1.640 -5.998 1.00 0.00 H new ATOM 0 HE2 LYS A 20 6.070 -3.907 -6.200 1.00 0.00 H new ATOM 0 HE3 LYS A 20 6.368 -3.941 -7.927 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 8.093 -5.109 -6.717 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 8.749 -3.748 -7.492 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 8.460 -3.715 -5.819 1.00 0.00 H new ATOM 288 N THR A 21 1.592 -3.532 -7.386 1.00 0.00 N ATOM 289 CA THR A 21 0.533 -4.300 -6.743 1.00 0.00 C ATOM 290 C THR A 21 1.020 -4.927 -5.442 1.00 0.00 C ATOM 291 O THR A 21 2.131 -5.453 -5.372 1.00 0.00 O ATOM 292 CB THR A 21 0.005 -5.413 -7.669 1.00 0.00 C ATOM 293 OG1 THR A 21 1.089 -6.238 -8.111 1.00 0.00 O ATOM 294 CG2 THR A 21 -0.711 -4.820 -8.873 1.00 0.00 C ATOM 0 H THR A 21 2.126 -4.051 -8.082 1.00 0.00 H new ATOM 0 HA THR A 21 -0.276 -3.602 -6.526 1.00 0.00 H new ATOM 0 HB THR A 21 -0.705 -6.018 -7.105 1.00 0.00 H new ATOM 0 HG1 THR A 21 0.745 -6.944 -8.697 1.00 0.00 H new ATOM 0 HG21 THR A 21 -1.075 -5.624 -9.512 1.00 0.00 H new ATOM 0 HG22 THR A 21 -1.553 -4.216 -8.535 1.00 0.00 H new ATOM 0 HG23 THR A 21 -0.019 -4.194 -9.436 1.00 0.00 H new ATOM 302 N PHE A 22 0.183 -4.868 -4.412 1.00 0.00 N ATOM 303 CA PHE A 22 0.529 -5.429 -3.112 1.00 0.00 C ATOM 304 C PHE A 22 -0.490 -6.483 -2.686 1.00 0.00 C ATOM 305 O PHE A 22 -1.503 -6.688 -3.354 1.00 0.00 O ATOM 306 CB PHE A 22 0.605 -4.322 -2.058 1.00 0.00 C ATOM 307 CG PHE A 22 1.617 -3.260 -2.377 1.00 0.00 C ATOM 308 CD1 PHE A 22 1.294 -2.207 -3.218 1.00 0.00 C ATOM 309 CD2 PHE A 22 2.891 -3.313 -1.836 1.00 0.00 C ATOM 310 CE1 PHE A 22 2.225 -1.228 -3.514 1.00 0.00 C ATOM 311 CE2 PHE A 22 3.826 -2.337 -2.128 1.00 0.00 C ATOM 312 CZ PHE A 22 3.491 -1.293 -2.967 1.00 0.00 C ATOM 0 H PHE A 22 -0.741 -4.437 -4.453 1.00 0.00 H new ATOM 0 HA PHE A 22 1.505 -5.906 -3.199 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.377 -3.859 -1.958 1.00 0.00 H new ATOM 0 HB3 PHE A 22 0.848 -4.766 -1.093 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.304 -2.150 -3.647 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.157 -4.127 -1.178 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.962 -0.413 -4.172 1.00 0.00 H new ATOM 0 HE2 PHE A 22 4.816 -2.391 -1.701 1.00 0.00 H new ATOM 0 HZ PHE A 22 4.218 -0.528 -3.195 1.00 0.00 H new ATOM 322 N SER A 23 -0.212 -7.149 -1.570 1.00 0.00 N ATOM 323 CA SER A 23 -1.101 -8.185 -1.056 1.00 0.00 C ATOM 324 C SER A 23 -2.293 -7.567 -0.331 1.00 0.00 C ATOM 325 O SER A 23 -3.446 -7.829 -0.675 1.00 0.00 O ATOM 326 CB SER A 23 -0.340 -9.116 -0.110 1.00 0.00 C ATOM 327 OG SER A 23 0.808 -9.657 -0.740 1.00 0.00 O ATOM 0 H SER A 23 0.622 -6.990 -1.004 1.00 0.00 H new ATOM 0 HA SER A 23 -1.473 -8.763 -1.902 1.00 0.00 H new ATOM 0 HB2 SER A 23 -0.043 -8.568 0.784 1.00 0.00 H new ATOM 0 HB3 SER A 23 -0.995 -9.924 0.215 1.00 0.00 H new ATOM 0 HG SER A 23 1.277 -10.247 -0.114 1.00 0.00 H new ATOM 333 N CYS A 24 -2.006 -6.747 0.673 1.00 0.00 N ATOM 334 CA CYS A 24 -3.053 -6.092 1.449 1.00 0.00 C ATOM 335 C CYS A 24 -3.001 -4.579 1.263 1.00 0.00 C ATOM 336 O CYS A 24 -1.968 -4.024 0.889 1.00 0.00 O ATOM 337 CB CYS A 24 -2.914 -6.441 2.931 1.00 0.00 C ATOM 338 SG CYS A 24 -3.600 -8.053 3.377 1.00 0.00 S ATOM 0 H CYS A 24 -1.057 -6.520 0.969 1.00 0.00 H new ATOM 0 HA CYS A 24 -4.017 -6.452 1.088 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -1.858 -6.420 3.201 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.409 -5.671 3.523 1.00 0.00 H new ATOM 0 HG CYS A 24 -3.433 -8.259 4.650 1.00 0.00 H new ATOM 344 N SER A 25 -4.124 -3.917 1.525 1.00 0.00 N ATOM 345 CA SER A 25 -4.208 -2.468 1.382 1.00 0.00 C ATOM 346 C SER A 25 -3.310 -1.768 2.398 1.00 0.00 C ATOM 347 O SER A 25 -2.731 -0.720 2.115 1.00 0.00 O ATOM 348 CB SER A 25 -5.654 -2.000 1.556 1.00 0.00 C ATOM 349 OG SER A 25 -6.143 -2.321 2.847 1.00 0.00 O ATOM 0 H SER A 25 -4.988 -4.361 1.837 1.00 0.00 H new ATOM 0 HA SER A 25 -3.867 -2.207 0.380 1.00 0.00 H new ATOM 0 HB2 SER A 25 -5.712 -0.923 1.399 1.00 0.00 H new ATOM 0 HB3 SER A 25 -6.284 -2.467 0.799 1.00 0.00 H new ATOM 0 HG SER A 25 -7.068 -2.010 2.933 1.00 0.00 H new ATOM 355 N LYS A 26 -3.200 -2.357 3.584 1.00 0.00 N ATOM 356 CA LYS A 26 -2.372 -1.793 4.644 1.00 0.00 C ATOM 357 C LYS A 26 -0.965 -1.498 4.137 1.00 0.00 C ATOM 358 O LYS A 26 -0.507 -0.355 4.177 1.00 0.00 O ATOM 359 CB LYS A 26 -2.306 -2.754 5.833 1.00 0.00 C ATOM 360 CG LYS A 26 -1.276 -2.360 6.878 1.00 0.00 C ATOM 361 CD LYS A 26 -1.224 -3.364 8.016 1.00 0.00 C ATOM 362 CE LYS A 26 -0.395 -4.585 7.645 1.00 0.00 C ATOM 363 NZ LYS A 26 -1.197 -5.592 6.896 1.00 0.00 N ATOM 0 H LYS A 26 -3.674 -3.225 3.835 1.00 0.00 H new ATOM 0 HA LYS A 26 -2.827 -0.856 4.966 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -3.288 -2.804 6.304 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -2.076 -3.755 5.468 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -0.293 -2.286 6.412 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -1.517 -1.373 7.273 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -0.800 -2.890 8.901 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -2.236 -3.675 8.275 1.00 0.00 H new ATOM 0 HE2 LYS A 26 0.457 -4.276 7.039 1.00 0.00 H new ATOM 0 HE3 LYS A 26 0.006 -5.041 8.550 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -1.112 -6.519 7.360 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -2.195 -5.301 6.884 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -0.844 -5.660 5.920 1.00 0.00 H new ATOM 377 N TYR A 27 -0.284 -2.533 3.659 1.00 0.00 N ATOM 378 CA TYR A 27 1.072 -2.385 3.144 1.00 0.00 C ATOM 379 C TYR A 27 1.144 -1.261 2.115 1.00 0.00 C ATOM 380 O TYR A 27 2.099 -0.483 2.093 1.00 0.00 O ATOM 381 CB TYR A 27 1.549 -3.696 2.518 1.00 0.00 C ATOM 382 CG TYR A 27 1.498 -4.873 3.465 1.00 0.00 C ATOM 383 CD1 TYR A 27 2.189 -4.851 4.671 1.00 0.00 C ATOM 384 CD2 TYR A 27 0.759 -6.008 3.155 1.00 0.00 C ATOM 385 CE1 TYR A 27 2.145 -5.924 5.539 1.00 0.00 C ATOM 386 CE2 TYR A 27 0.709 -7.086 4.018 1.00 0.00 C ATOM 387 CZ TYR A 27 1.403 -7.039 5.209 1.00 0.00 C ATOM 388 OH TYR A 27 1.357 -8.111 6.070 1.00 0.00 O ATOM 0 H TYR A 27 -0.649 -3.485 3.617 1.00 0.00 H new ATOM 0 HA TYR A 27 1.725 -2.131 3.979 1.00 0.00 H new ATOM 0 HB2 TYR A 27 0.935 -3.916 1.645 1.00 0.00 H new ATOM 0 HB3 TYR A 27 2.572 -3.569 2.165 1.00 0.00 H new ATOM 0 HD1 TYR A 27 2.770 -3.980 4.934 1.00 0.00 H new ATOM 0 HD2 TYR A 27 0.214 -6.048 2.223 1.00 0.00 H new ATOM 0 HE1 TYR A 27 2.689 -5.890 6.472 1.00 0.00 H new ATOM 0 HE2 TYR A 27 0.130 -7.961 3.761 1.00 0.00 H new ATOM 0 HH TYR A 27 0.790 -8.813 5.688 1.00 0.00 H new ATOM 398 N LEU A 28 0.128 -1.182 1.264 1.00 0.00 N ATOM 399 CA LEU A 28 0.073 -0.153 0.231 1.00 0.00 C ATOM 400 C LEU A 28 -0.026 1.237 0.851 1.00 0.00 C ATOM 401 O LEU A 28 0.741 2.138 0.509 1.00 0.00 O ATOM 402 CB LEU A 28 -1.119 -0.396 -0.696 1.00 0.00 C ATOM 403 CG LEU A 28 -1.426 0.715 -1.701 1.00 0.00 C ATOM 404 CD1 LEU A 28 -0.266 0.895 -2.668 1.00 0.00 C ATOM 405 CD2 LEU A 28 -2.711 0.411 -2.457 1.00 0.00 C ATOM 0 H LEU A 28 -0.669 -1.818 1.268 1.00 0.00 H new ATOM 0 HA LEU A 28 0.994 -0.207 -0.349 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.942 -1.319 -1.248 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.005 -0.557 -0.081 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.563 1.647 -1.153 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.502 1.690 -3.376 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.633 1.160 -2.112 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.097 -0.035 -3.210 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.913 1.212 -3.168 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.603 -0.531 -2.994 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.539 0.334 -1.752 1.00 0.00 H new ATOM 417 N THR A 29 -0.974 1.404 1.768 1.00 0.00 N ATOM 418 CA THR A 29 -1.173 2.683 2.437 1.00 0.00 C ATOM 419 C THR A 29 0.147 3.245 2.952 1.00 0.00 C ATOM 420 O THR A 29 0.589 4.309 2.520 1.00 0.00 O ATOM 421 CB THR A 29 -2.157 2.554 3.615 1.00 0.00 C ATOM 422 OG1 THR A 29 -3.426 2.088 3.144 1.00 0.00 O ATOM 423 CG2 THR A 29 -2.332 3.889 4.323 1.00 0.00 C ATOM 0 H THR A 29 -1.616 0.669 2.064 1.00 0.00 H new ATOM 0 HA THR A 29 -1.591 3.365 1.697 1.00 0.00 H new ATOM 0 HB THR A 29 -1.747 1.836 4.325 1.00 0.00 H new ATOM 0 HG1 THR A 29 -3.349 1.150 2.871 1.00 0.00 H new ATOM 0 HG21 THR A 29 -3.031 3.773 5.151 1.00 0.00 H new ATOM 0 HG22 THR A 29 -1.369 4.227 4.706 1.00 0.00 H new ATOM 0 HG23 THR A 29 -2.721 4.625 3.620 1.00 0.00 H new ATOM 431 N GLN A 30 0.772 2.523 3.877 1.00 0.00 N ATOM 432 CA GLN A 30 2.042 2.952 4.451 1.00 0.00 C ATOM 433 C GLN A 30 3.093 3.147 3.362 1.00 0.00 C ATOM 434 O GLN A 30 3.790 4.162 3.332 1.00 0.00 O ATOM 435 CB GLN A 30 2.536 1.927 5.473 1.00 0.00 C ATOM 436 CG GLN A 30 3.734 2.400 6.279 1.00 0.00 C ATOM 437 CD GLN A 30 4.584 1.253 6.790 1.00 0.00 C ATOM 438 OE1 GLN A 30 4.635 0.184 6.182 1.00 0.00 O ATOM 439 NE2 GLN A 30 5.256 1.469 7.915 1.00 0.00 N ATOM 0 H GLN A 30 0.420 1.639 4.245 1.00 0.00 H new ATOM 0 HA GLN A 30 1.881 3.907 4.952 1.00 0.00 H new ATOM 0 HB2 GLN A 30 1.721 1.686 6.156 1.00 0.00 H new ATOM 0 HB3 GLN A 30 2.799 1.006 4.953 1.00 0.00 H new ATOM 0 HG2 GLN A 30 4.348 3.054 5.660 1.00 0.00 H new ATOM 0 HG3 GLN A 30 3.387 2.994 7.124 1.00 0.00 H new ATOM 0 HE21 GLN A 30 5.185 2.371 8.386 1.00 0.00 H new ATOM 0 HE22 GLN A 30 5.843 0.733 8.308 1.00 0.00 H new ATOM 448 N HIS A 31 3.201 2.169 2.468 1.00 0.00 N ATOM 449 CA HIS A 31 4.167 2.234 1.377 1.00 0.00 C ATOM 450 C HIS A 31 4.069 3.568 0.644 1.00 0.00 C ATOM 451 O HIS A 31 5.048 4.308 0.550 1.00 0.00 O ATOM 452 CB HIS A 31 3.939 1.082 0.397 1.00 0.00 C ATOM 453 CG HIS A 31 4.417 1.374 -0.992 1.00 0.00 C ATOM 454 ND1 HIS A 31 5.539 0.789 -1.540 1.00 0.00 N ATOM 455 CD2 HIS A 31 3.918 2.194 -1.946 1.00 0.00 C ATOM 456 CE1 HIS A 31 5.710 1.238 -2.771 1.00 0.00 C ATOM 457 NE2 HIS A 31 4.739 2.091 -3.042 1.00 0.00 N ATOM 0 H HIS A 31 2.632 1.323 2.478 1.00 0.00 H new ATOM 0 HA HIS A 31 5.166 2.146 1.803 1.00 0.00 H new ATOM 0 HB2 HIS A 31 4.449 0.193 0.769 1.00 0.00 H new ATOM 0 HB3 HIS A 31 2.875 0.849 0.365 1.00 0.00 H new ATOM 0 HD1 HIS A 31 6.143 0.115 -1.069 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.038 2.814 -1.861 1.00 0.00 H new ATOM 0 HE1 HIS A 31 6.508 0.955 -3.441 1.00 0.00 H new ATOM 465 N GLU A 32 2.882 3.868 0.126 1.00 0.00 N ATOM 466 CA GLU A 32 2.658 5.112 -0.601 1.00 0.00 C ATOM 467 C GLU A 32 3.486 6.247 -0.004 1.00 0.00 C ATOM 468 O GLU A 32 3.937 7.142 -0.718 1.00 0.00 O ATOM 469 CB GLU A 32 1.174 5.483 -0.577 1.00 0.00 C ATOM 470 CG GLU A 32 0.362 4.814 -1.674 1.00 0.00 C ATOM 471 CD GLU A 32 0.329 5.628 -2.953 1.00 0.00 C ATOM 472 OE1 GLU A 32 1.255 6.437 -3.167 1.00 0.00 O ATOM 473 OE2 GLU A 32 -0.625 5.454 -3.741 1.00 0.00 O ATOM 0 H GLU A 32 2.061 3.267 0.196 1.00 0.00 H new ATOM 0 HA GLU A 32 2.971 4.960 -1.634 1.00 0.00 H new ATOM 0 HB2 GLU A 32 0.755 5.210 0.392 1.00 0.00 H new ATOM 0 HB3 GLU A 32 1.077 6.564 -0.673 1.00 0.00 H new ATOM 0 HG2 GLU A 32 0.783 3.831 -1.884 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -0.657 4.656 -1.322 1.00 0.00 H new ATOM 480 N ARG A 33 3.681 6.201 1.310 1.00 0.00 N ATOM 481 CA ARG A 33 4.452 7.225 2.004 1.00 0.00 C ATOM 482 C ARG A 33 5.812 7.425 1.341 1.00 0.00 C ATOM 483 O ARG A 33 6.206 8.551 1.036 1.00 0.00 O ATOM 484 CB ARG A 33 4.641 6.844 3.474 1.00 0.00 C ATOM 485 CG ARG A 33 3.334 6.647 4.224 1.00 0.00 C ATOM 486 CD ARG A 33 2.697 7.978 4.593 1.00 0.00 C ATOM 487 NE ARG A 33 3.493 8.713 5.573 1.00 0.00 N ATOM 488 CZ ARG A 33 3.038 9.758 6.253 1.00 0.00 C ATOM 489 NH1 ARG A 33 1.798 10.189 6.063 1.00 0.00 N ATOM 490 NH2 ARG A 33 3.822 10.375 7.128 1.00 0.00 N ATOM 0 H ARG A 33 3.316 5.466 1.915 1.00 0.00 H new ATOM 0 HA ARG A 33 3.898 8.162 1.947 1.00 0.00 H new ATOM 0 HB2 ARG A 33 5.225 5.925 3.530 1.00 0.00 H new ATOM 0 HB3 ARG A 33 5.222 7.621 3.971 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.644 6.070 3.609 1.00 0.00 H new ATOM 0 HG3 ARG A 33 3.516 6.066 5.128 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.578 8.584 3.695 1.00 0.00 H new ATOM 0 HD3 ARG A 33 1.699 7.803 4.994 1.00 0.00 H new ATOM 0 HE ARG A 33 4.451 8.406 5.744 1.00 0.00 H new ATOM 0 HH11 ARG A 33 1.191 9.717 5.393 1.00 0.00 H new ATOM 0 HH12 ARG A 33 1.451 10.992 6.587 1.00 0.00 H new ATOM 0 HH21 ARG A 33 4.776 10.046 7.279 1.00 0.00 H new ATOM 0 HH22 ARG A 33 3.471 11.178 7.650 1.00 0.00 H new ATOM 504 N ILE A 34 6.524 6.325 1.122 1.00 0.00 N ATOM 505 CA ILE A 34 7.839 6.379 0.494 1.00 0.00 C ATOM 506 C ILE A 34 7.905 7.490 -0.547 1.00 0.00 C ATOM 507 O ILE A 34 8.951 8.110 -0.744 1.00 0.00 O ATOM 508 CB ILE A 34 8.198 5.040 -0.176 1.00 0.00 C ATOM 509 CG1 ILE A 34 7.377 4.847 -1.453 1.00 0.00 C ATOM 510 CG2 ILE A 34 7.966 3.885 0.787 1.00 0.00 C ATOM 511 CD1 ILE A 34 7.845 3.687 -2.303 1.00 0.00 C ATOM 0 H ILE A 34 6.213 5.386 1.370 1.00 0.00 H new ATOM 0 HA ILE A 34 8.559 6.584 1.286 1.00 0.00 H new ATOM 0 HB ILE A 34 9.254 5.058 -0.444 1.00 0.00 H new ATOM 0 HG12 ILE A 34 6.332 4.691 -1.184 1.00 0.00 H new ATOM 0 HG13 ILE A 34 7.421 5.761 -2.045 1.00 0.00 H new ATOM 0 HG21 ILE A 34 8.225 2.946 0.298 1.00 0.00 H new ATOM 0 HG22 ILE A 34 8.590 4.017 1.671 1.00 0.00 H new ATOM 0 HG23 ILE A 34 6.917 3.863 1.083 1.00 0.00 H new ATOM 0 HD11 ILE A 34 7.218 3.610 -3.191 1.00 0.00 H new ATOM 0 HD12 ILE A 34 8.880 3.850 -2.603 1.00 0.00 H new ATOM 0 HD13 ILE A 34 7.775 2.763 -1.728 1.00 0.00 H new ATOM 523 N HIS A 35 6.782 7.739 -1.212 1.00 0.00 N ATOM 524 CA HIS A 35 6.711 8.778 -2.233 1.00 0.00 C ATOM 525 C HIS A 35 6.468 10.145 -1.601 1.00 0.00 C ATOM 526 O HIS A 35 7.293 11.052 -1.718 1.00 0.00 O ATOM 527 CB HIS A 35 5.602 8.463 -3.236 1.00 0.00 C ATOM 528 CG HIS A 35 5.644 7.059 -3.755 1.00 0.00 C ATOM 529 ND1 HIS A 35 6.700 6.559 -4.489 1.00 0.00 N ATOM 530 CD2 HIS A 35 4.754 6.045 -3.641 1.00 0.00 C ATOM 531 CE1 HIS A 35 6.456 5.300 -4.805 1.00 0.00 C ATOM 532 NE2 HIS A 35 5.282 4.964 -4.302 1.00 0.00 N ATOM 0 H HIS A 35 5.908 7.235 -1.062 1.00 0.00 H new ATOM 0 HA HIS A 35 7.667 8.804 -2.756 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.636 8.638 -2.763 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.676 9.154 -4.076 1.00 0.00 H new ATOM 0 HD1 HIS A 35 7.538 7.080 -4.747 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.805 6.080 -3.126 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.106 4.655 -5.377 1.00 0.00 H new ATOM 540 N THR A 36 5.329 10.288 -0.929 1.00 0.00 N ATOM 541 CA THR A 36 4.976 11.544 -0.280 1.00 0.00 C ATOM 542 C THR A 36 5.978 11.898 0.814 1.00 0.00 C ATOM 543 O THR A 36 6.180 11.130 1.754 1.00 0.00 O ATOM 544 CB THR A 36 3.565 11.483 0.332 1.00 0.00 C ATOM 545 OG1 THR A 36 3.425 10.298 1.124 1.00 0.00 O ATOM 546 CG2 THR A 36 2.502 11.499 -0.756 1.00 0.00 C ATOM 0 H THR A 36 4.635 9.548 -0.820 1.00 0.00 H new ATOM 0 HA THR A 36 4.996 12.315 -1.051 1.00 0.00 H new ATOM 0 HB THR A 36 3.429 12.361 0.964 1.00 0.00 H new ATOM 0 HG1 THR A 36 4.233 10.167 1.662 1.00 0.00 H new ATOM 0 HG21 THR A 36 1.513 11.455 -0.299 1.00 0.00 H new ATOM 0 HG22 THR A 36 2.592 12.415 -1.339 1.00 0.00 H new ATOM 0 HG23 THR A 36 2.638 10.638 -1.410 1.00 0.00 H new ATOM 554 N ARG A 37 6.601 13.065 0.684 1.00 0.00 N ATOM 555 CA ARG A 37 7.582 13.520 1.662 1.00 0.00 C ATOM 556 C ARG A 37 6.903 14.274 2.802 1.00 0.00 C ATOM 557 O ARG A 37 7.169 14.017 3.975 1.00 0.00 O ATOM 558 CB ARG A 37 8.624 14.416 0.991 1.00 0.00 C ATOM 559 CG ARG A 37 9.422 13.715 -0.095 1.00 0.00 C ATOM 560 CD ARG A 37 10.674 13.059 0.468 1.00 0.00 C ATOM 561 NE ARG A 37 11.269 12.116 -0.474 1.00 0.00 N ATOM 562 CZ ARG A 37 12.539 11.729 -0.423 1.00 0.00 C ATOM 563 NH1 ARG A 37 13.342 12.201 0.520 1.00 0.00 N ATOM 564 NH2 ARG A 37 13.007 10.866 -1.317 1.00 0.00 N ATOM 0 H ARG A 37 6.444 13.712 -0.089 1.00 0.00 H new ATOM 0 HA ARG A 37 8.080 12.643 2.076 1.00 0.00 H new ATOM 0 HB2 ARG A 37 8.122 15.282 0.559 1.00 0.00 H new ATOM 0 HB3 ARG A 37 9.311 14.791 1.750 1.00 0.00 H new ATOM 0 HG2 ARG A 37 8.799 12.960 -0.576 1.00 0.00 H new ATOM 0 HG3 ARG A 37 9.702 14.435 -0.864 1.00 0.00 H new ATOM 0 HD2 ARG A 37 11.404 13.828 0.720 1.00 0.00 H new ATOM 0 HD3 ARG A 37 10.426 12.539 1.393 1.00 0.00 H new ATOM 0 HE ARG A 37 10.678 11.733 -1.212 1.00 0.00 H new ATOM 0 HH11 ARG A 37 12.985 12.863 1.209 1.00 0.00 H new ATOM 0 HH12 ARG A 37 14.317 11.902 0.557 1.00 0.00 H new ATOM 0 HH21 ARG A 37 12.391 10.500 -2.043 1.00 0.00 H new ATOM 0 HH22 ARG A 37 13.982 10.569 -1.277 1.00 0.00 H new ATOM 578 N GLY A 38 6.026 15.208 2.447 1.00 0.00 N ATOM 579 CA GLY A 38 5.324 15.986 3.450 1.00 0.00 C ATOM 580 C GLY A 38 6.265 16.800 4.316 1.00 0.00 C ATOM 581 O GLY A 38 7.195 17.430 3.813 1.00 0.00 O ATOM 0 H GLY A 38 5.789 15.440 1.482 1.00 0.00 H new ATOM 0 HA2 GLY A 38 4.618 16.655 2.958 1.00 0.00 H new ATOM 0 HA3 GLY A 38 4.741 15.316 4.082 1.00 0.00 H new ATOM 585 N VAL A 39 6.023 16.788 5.624 1.00 0.00 N ATOM 586 CA VAL A 39 6.857 17.530 6.562 1.00 0.00 C ATOM 587 C VAL A 39 7.360 18.828 5.941 1.00 0.00 C ATOM 588 O VAL A 39 8.513 19.216 6.135 1.00 0.00 O ATOM 589 CB VAL A 39 8.063 16.693 7.025 1.00 0.00 C ATOM 590 CG1 VAL A 39 7.598 15.406 7.688 1.00 0.00 C ATOM 591 CG2 VAL A 39 8.986 16.395 5.852 1.00 0.00 C ATOM 0 H VAL A 39 5.257 16.273 6.057 1.00 0.00 H new ATOM 0 HA VAL A 39 6.233 17.762 7.426 1.00 0.00 H new ATOM 0 HB VAL A 39 8.622 17.270 7.761 1.00 0.00 H new ATOM 0 HG11 VAL A 39 8.465 14.828 8.008 1.00 0.00 H new ATOM 0 HG12 VAL A 39 6.981 15.645 8.554 1.00 0.00 H new ATOM 0 HG13 VAL A 39 7.014 14.821 6.977 1.00 0.00 H new ATOM 0 HG21 VAL A 39 9.833 15.803 6.197 1.00 0.00 H new ATOM 0 HG22 VAL A 39 8.439 15.838 5.091 1.00 0.00 H new ATOM 0 HG23 VAL A 39 9.347 17.331 5.426 1.00 0.00 H new ATOM 601 N LYS A 40 6.489 19.497 5.193 1.00 0.00 N ATOM 602 CA LYS A 40 6.844 20.754 4.544 1.00 0.00 C ATOM 603 C LYS A 40 6.975 21.877 5.568 1.00 0.00 C ATOM 604 O LYS A 40 6.237 21.922 6.552 1.00 0.00 O ATOM 605 CB LYS A 40 5.792 21.125 3.496 1.00 0.00 C ATOM 606 CG LYS A 40 4.435 21.464 4.090 1.00 0.00 C ATOM 607 CD LYS A 40 3.335 21.388 3.045 1.00 0.00 C ATOM 608 CE LYS A 40 1.960 21.294 3.689 1.00 0.00 C ATOM 609 NZ LYS A 40 0.888 21.793 2.784 1.00 0.00 N ATOM 0 H LYS A 40 5.532 19.190 5.021 1.00 0.00 H new ATOM 0 HA LYS A 40 7.807 20.621 4.052 1.00 0.00 H new ATOM 0 HB2 LYS A 40 6.150 21.978 2.920 1.00 0.00 H new ATOM 0 HB3 LYS A 40 5.677 20.295 2.799 1.00 0.00 H new ATOM 0 HG2 LYS A 40 4.212 20.776 4.906 1.00 0.00 H new ATOM 0 HG3 LYS A 40 4.464 22.466 4.517 1.00 0.00 H new ATOM 0 HD2 LYS A 40 3.379 22.269 2.405 1.00 0.00 H new ATOM 0 HD3 LYS A 40 3.499 20.521 2.405 1.00 0.00 H new ATOM 0 HE2 LYS A 40 1.755 20.258 3.958 1.00 0.00 H new ATOM 0 HE3 LYS A 40 1.952 21.871 4.614 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -0.033 21.712 3.260 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 1.069 22.789 2.548 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 0.878 21.226 1.912 1.00 0.00 H new ATOM 623 N SER A 41 7.918 22.783 5.328 1.00 0.00 N ATOM 624 CA SER A 41 8.147 23.905 6.231 1.00 0.00 C ATOM 625 C SER A 41 7.997 25.233 5.496 1.00 0.00 C ATOM 626 O SER A 41 8.891 25.653 4.762 1.00 0.00 O ATOM 627 CB SER A 41 9.540 23.809 6.855 1.00 0.00 C ATOM 628 OG SER A 41 9.833 24.959 7.630 1.00 0.00 O ATOM 0 H SER A 41 8.535 22.762 4.516 1.00 0.00 H new ATOM 0 HA SER A 41 7.399 23.861 7.022 1.00 0.00 H new ATOM 0 HB2 SER A 41 9.600 22.919 7.482 1.00 0.00 H new ATOM 0 HB3 SER A 41 10.287 23.696 6.069 1.00 0.00 H new ATOM 0 HG SER A 41 10.728 24.872 8.019 1.00 0.00 H new ATOM 634 N GLY A 42 6.859 25.890 5.698 1.00 0.00 N ATOM 635 CA GLY A 42 6.612 27.164 5.048 1.00 0.00 C ATOM 636 C GLY A 42 5.466 27.096 4.058 1.00 0.00 C ATOM 637 O GLY A 42 4.753 26.096 3.968 1.00 0.00 O ATOM 0 H GLY A 42 6.104 25.563 6.300 1.00 0.00 H new ATOM 0 HA2 GLY A 42 6.391 27.918 5.804 1.00 0.00 H new ATOM 0 HA3 GLY A 42 7.516 27.486 4.531 1.00 0.00 H new ATOM 641 N PRO A 43 5.276 28.181 3.292 1.00 0.00 N ATOM 642 CA PRO A 43 4.209 28.265 2.290 1.00 0.00 C ATOM 643 C PRO A 43 4.459 27.348 1.099 1.00 0.00 C ATOM 644 O PRO A 43 3.523 26.792 0.524 1.00 0.00 O ATOM 645 CB PRO A 43 4.249 29.732 1.853 1.00 0.00 C ATOM 646 CG PRO A 43 5.646 30.171 2.128 1.00 0.00 C ATOM 647 CD PRO A 43 6.088 29.408 3.345 1.00 0.00 C ATOM 0 HA PRO A 43 3.246 27.951 2.692 1.00 0.00 H new ATOM 0 HB2 PRO A 43 4.002 29.837 0.797 1.00 0.00 H new ATOM 0 HB3 PRO A 43 3.529 30.331 2.410 1.00 0.00 H new ATOM 0 HG2 PRO A 43 6.296 29.961 1.278 1.00 0.00 H new ATOM 0 HG3 PRO A 43 5.690 31.246 2.304 1.00 0.00 H new ATOM 0 HD2 PRO A 43 7.155 29.186 3.314 1.00 0.00 H new ATOM 0 HD3 PRO A 43 5.906 29.971 4.260 1.00 0.00 H new ATOM 655 N SER A 44 5.728 27.192 0.732 1.00 0.00 N ATOM 656 CA SER A 44 6.100 26.344 -0.394 1.00 0.00 C ATOM 657 C SER A 44 5.486 26.862 -1.690 1.00 0.00 C ATOM 658 O SER A 44 4.986 26.087 -2.506 1.00 0.00 O ATOM 659 CB SER A 44 5.651 24.903 -0.144 1.00 0.00 C ATOM 660 OG SER A 44 6.357 24.331 0.944 1.00 0.00 O ATOM 0 H SER A 44 6.515 27.642 1.199 1.00 0.00 H new ATOM 0 HA SER A 44 7.185 26.367 -0.492 1.00 0.00 H new ATOM 0 HB2 SER A 44 4.581 24.883 0.062 1.00 0.00 H new ATOM 0 HB3 SER A 44 5.815 24.307 -1.042 1.00 0.00 H new ATOM 0 HG SER A 44 6.051 23.411 1.085 1.00 0.00 H new ATOM 666 N SER A 45 5.527 28.178 -1.874 1.00 0.00 N ATOM 667 CA SER A 45 4.972 28.801 -3.069 1.00 0.00 C ATOM 668 C SER A 45 5.831 28.493 -4.291 1.00 0.00 C ATOM 669 O SER A 45 7.054 28.397 -4.197 1.00 0.00 O ATOM 670 CB SER A 45 4.863 30.315 -2.876 1.00 0.00 C ATOM 671 OG SER A 45 4.082 30.905 -3.902 1.00 0.00 O ATOM 0 H SER A 45 5.939 28.833 -1.210 1.00 0.00 H new ATOM 0 HA SER A 45 3.976 28.390 -3.234 1.00 0.00 H new ATOM 0 HB2 SER A 45 4.416 30.530 -1.905 1.00 0.00 H new ATOM 0 HB3 SER A 45 5.859 30.757 -2.873 1.00 0.00 H new ATOM 0 HG SER A 45 4.026 31.872 -3.755 1.00 0.00 H new ATOM 677 N GLY A 46 5.180 28.339 -5.441 1.00 0.00 N ATOM 678 CA GLY A 46 5.899 28.043 -6.666 1.00 0.00 C ATOM 679 C GLY A 46 6.380 26.607 -6.724 1.00 0.00 C ATOM 680 O GLY A 46 7.540 26.377 -7.064 1.00 0.00 O ATOM 0 H GLY A 46 4.168 28.414 -5.545 1.00 0.00 H new ATOM 0 HA2 GLY A 46 5.252 28.241 -7.520 1.00 0.00 H new ATOM 0 HA3 GLY A 46 6.754 28.713 -6.752 1.00 0.00 H new TER 684 GLY A 46 HETATM 685 ZN ZN A 201 4.249 3.327 -4.565 1.00 0.00 ZN