USER MOD reduce.3.24.130724 H: found=0, std=0, add=340, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 333 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 Set 1.1: A 17 CYS SG : rot -128:sc= -2.13! USER MOD Set 1.2: A 20 CYS SG : rot 164:sc= -5.91! USER MOD Set 1.3: A 41 HIS : no HD1:sc= -3.24! C(o=-14!,f=-14!) USER MOD Set 1.4: A 44 CYS SG : rot 110:sc= -2.23 USER MOD Set 2.1: A 36 CYS SG : rot -112:sc= -0.129 USER MOD Set 2.2: A 38 HIS : no HE2:sc= -0.604 K(o=0.031,f=-1.5) USER MOD Set 2.3: A 55 CYS SG : rot 96:sc= 0.324 USER MOD Set 2.4: A 58 CYS SG : rot 67:sc= 0.441 USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=-0.053) USER MOD Single : A 25 HIS : no HD1:sc= -0.397 X(o=-0.4,f=-0.023) USER MOD Single : A 26 THR OG1 : rot -29:sc= 0.153 USER MOD Single : A 27 SER OG : rot 170:sc= -1.1 USER MOD Single : A 32 HIS : no HD1:sc= -0.0919 X(o=-0.092,f=0) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 48 MET CE :methyl 165:sc= 0 (180deg=-0.154) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 TYR OH : rot 180:sc= -0.42 USER MOD ----------------------------------------------------------------- ATOM 93 N ASN A 16 -7.832 -1.944 6.078 1.00 0.00 N ATOM 94 CA ASN A 16 -8.015 -0.624 5.490 1.00 0.00 C ATOM 95 C ASN A 16 -6.669 -0.075 5.024 1.00 0.00 C ATOM 96 O ASN A 16 -5.625 -0.421 5.577 1.00 0.00 O ATOM 97 CB ASN A 16 -8.659 0.338 6.504 1.00 0.00 C ATOM 98 CG ASN A 16 -7.715 0.740 7.628 1.00 0.00 C ATOM 99 OD1 ASN A 16 -7.014 1.751 7.534 1.00 0.00 O ATOM 100 ND2 ASN A 16 -7.696 -0.038 8.703 1.00 0.00 N ATOM 0 HA ASN A 16 -8.682 -0.713 4.632 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -8.996 1.234 5.983 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -9.544 -0.133 6.932 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -7.087 0.192 9.488 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -8.290 -0.866 8.744 1.00 0.00 H new ATOM 107 N CYS A 17 -6.696 0.761 3.998 1.00 0.00 N ATOM 108 CA CYS A 17 -5.488 1.398 3.495 1.00 0.00 C ATOM 109 C CYS A 17 -5.154 2.635 4.326 1.00 0.00 C ATOM 110 O CYS A 17 -5.827 3.657 4.200 1.00 0.00 O ATOM 111 CB CYS A 17 -5.687 1.818 2.038 1.00 0.00 C ATOM 112 SG CYS A 17 -4.332 2.837 1.373 1.00 0.00 S ATOM 0 H CYS A 17 -7.546 1.016 3.495 1.00 0.00 H new ATOM 0 HA CYS A 17 -4.668 0.683 3.565 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -5.792 0.924 1.423 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -6.621 2.373 1.954 1.00 0.00 H new ATOM 0 HG CYS A 17 -4.822 3.919 0.844 1.00 0.00 H new ATOM 117 N PRO A 18 -4.088 2.588 5.147 1.00 0.00 N ATOM 118 CA PRO A 18 -3.685 3.732 5.975 1.00 0.00 C ATOM 119 C PRO A 18 -3.012 4.817 5.138 1.00 0.00 C ATOM 120 O PRO A 18 -2.725 5.909 5.626 1.00 0.00 O ATOM 121 CB PRO A 18 -2.700 3.116 6.974 1.00 0.00 C ATOM 122 CG PRO A 18 -2.108 1.959 6.245 1.00 0.00 C ATOM 123 CD PRO A 18 -3.204 1.421 5.358 1.00 0.00 C ATOM 0 HA PRO A 18 -4.531 4.224 6.456 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -1.934 3.833 7.270 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -3.206 2.795 7.885 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -1.246 2.270 5.655 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -1.760 1.196 6.941 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -2.807 1.043 4.416 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -3.736 0.597 5.833 1.00 0.00 H new ATOM 131 N ILE A 19 -2.763 4.498 3.865 1.00 0.00 N ATOM 132 CA ILE A 19 -2.147 5.444 2.937 1.00 0.00 C ATOM 133 C ILE A 19 -3.143 6.547 2.558 1.00 0.00 C ATOM 134 O ILE A 19 -2.749 7.641 2.164 1.00 0.00 O ATOM 135 CB ILE A 19 -1.633 4.735 1.646 1.00 0.00 C ATOM 136 CG1 ILE A 19 -0.837 3.464 2.001 1.00 0.00 C ATOM 137 CG2 ILE A 19 -0.768 5.686 0.816 1.00 0.00 C ATOM 138 CD1 ILE A 19 0.429 3.726 2.794 1.00 0.00 C ATOM 0 H ILE A 19 -2.980 3.590 3.455 1.00 0.00 H new ATOM 0 HA ILE A 19 -1.290 5.886 3.445 1.00 0.00 H new ATOM 0 HB ILE A 19 -2.500 4.445 1.052 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -1.479 2.794 2.573 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -0.575 2.944 1.080 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -0.419 5.172 -0.080 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -1.357 6.557 0.529 1.00 0.00 H new ATOM 0 HG23 ILE A 19 0.090 6.007 1.407 1.00 0.00 H new ATOM 0 HD11 ILE A 19 0.930 2.781 3.003 1.00 0.00 H new ATOM 0 HD12 ILE A 19 1.093 4.369 2.217 1.00 0.00 H new ATOM 0 HD13 ILE A 19 0.175 4.217 3.733 1.00 0.00 H new ATOM 150 N CYS A 20 -4.443 6.258 2.693 1.00 0.00 N ATOM 151 CA CYS A 20 -5.481 7.240 2.348 1.00 0.00 C ATOM 152 C CYS A 20 -6.839 6.865 2.960 1.00 0.00 C ATOM 153 O CYS A 20 -7.887 7.292 2.475 1.00 0.00 O ATOM 154 CB CYS A 20 -5.608 7.372 0.824 1.00 0.00 C ATOM 155 SG CYS A 20 -6.305 5.901 0.010 1.00 0.00 S ATOM 0 H CYS A 20 -4.799 5.365 3.034 1.00 0.00 H new ATOM 0 HA CYS A 20 -5.178 8.200 2.766 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -6.236 8.233 0.595 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.623 7.575 0.404 1.00 0.00 H new ATOM 0 HG CYS A 20 -6.682 6.210 -1.195 1.00 0.00 H new ATOM 160 N LEU A 21 -6.806 6.061 4.028 1.00 0.00 N ATOM 161 CA LEU A 21 -8.011 5.707 4.798 1.00 0.00 C ATOM 162 C LEU A 21 -9.098 5.047 3.933 1.00 0.00 C ATOM 163 O LEU A 21 -10.281 5.091 4.275 1.00 0.00 O ATOM 164 CB LEU A 21 -8.576 6.951 5.515 1.00 0.00 C ATOM 165 CG LEU A 21 -7.744 7.477 6.705 1.00 0.00 C ATOM 166 CD1 LEU A 21 -6.372 7.983 6.256 1.00 0.00 C ATOM 167 CD2 LEU A 21 -8.504 8.574 7.445 1.00 0.00 C ATOM 0 H LEU A 21 -5.949 5.637 4.385 1.00 0.00 H new ATOM 0 HA LEU A 21 -7.706 4.969 5.540 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -8.677 7.753 4.784 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -9.579 6.717 5.873 1.00 0.00 H new ATOM 0 HG LEU A 21 -7.579 6.642 7.387 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -5.817 8.345 7.121 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -5.820 7.169 5.785 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -6.500 8.796 5.541 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -7.903 8.933 8.280 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -8.707 9.400 6.763 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -9.446 8.174 7.821 1.00 0.00 H new ATOM 179 N GLU A 22 -8.693 4.406 2.837 1.00 0.00 N ATOM 180 CA GLU A 22 -9.645 3.710 1.963 1.00 0.00 C ATOM 181 C GLU A 22 -9.759 2.242 2.355 1.00 0.00 C ATOM 182 O GLU A 22 -9.096 1.787 3.286 1.00 0.00 O ATOM 183 CB GLU A 22 -9.220 3.806 0.494 1.00 0.00 C ATOM 184 CG GLU A 22 -9.289 5.208 -0.095 1.00 0.00 C ATOM 185 CD GLU A 22 -9.029 5.213 -1.592 1.00 0.00 C ATOM 186 OE1 GLU A 22 -7.934 4.778 -2.009 1.00 0.00 O ATOM 187 OE2 GLU A 22 -9.925 5.623 -2.361 1.00 0.00 O ATOM 0 H GLU A 22 -7.721 4.352 2.532 1.00 0.00 H new ATOM 0 HA GLU A 22 -10.613 4.195 2.084 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -8.199 3.436 0.400 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -9.854 3.146 -0.098 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -10.272 5.636 0.103 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -8.558 5.846 0.402 1.00 0.00 H new ATOM 194 N ASP A 23 -10.587 1.507 1.622 1.00 0.00 N ATOM 195 CA ASP A 23 -10.769 0.073 1.845 1.00 0.00 C ATOM 196 C ASP A 23 -9.781 -0.727 0.999 1.00 0.00 C ATOM 197 O ASP A 23 -9.374 -0.283 -0.080 1.00 0.00 O ATOM 198 CB ASP A 23 -12.208 -0.334 1.495 1.00 0.00 C ATOM 199 CG ASP A 23 -12.466 -1.823 1.679 1.00 0.00 C ATOM 200 OD1 ASP A 23 -12.765 -2.244 2.816 1.00 0.00 O ATOM 201 OD2 ASP A 23 -12.395 -2.576 0.680 1.00 0.00 O ATOM 0 H ASP A 23 -11.150 1.884 0.859 1.00 0.00 H new ATOM 0 HA ASP A 23 -10.583 -0.143 2.897 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -12.901 0.229 2.120 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -12.416 -0.060 0.461 1.00 0.00 H new ATOM 206 N ILE A 24 -9.383 -1.890 1.504 1.00 0.00 N ATOM 207 CA ILE A 24 -8.521 -2.811 0.780 1.00 0.00 C ATOM 208 C ILE A 24 -9.037 -4.238 0.959 1.00 0.00 C ATOM 209 O ILE A 24 -9.433 -4.632 2.058 1.00 0.00 O ATOM 210 CB ILE A 24 -7.042 -2.701 1.254 1.00 0.00 C ATOM 211 CG1 ILE A 24 -6.328 -1.548 0.530 1.00 0.00 C ATOM 212 CG2 ILE A 24 -6.294 -4.016 1.065 1.00 0.00 C ATOM 213 CD1 ILE A 24 -4.865 -1.407 0.897 1.00 0.00 C ATOM 0 H ILE A 24 -9.652 -2.220 2.431 1.00 0.00 H new ATOM 0 HA ILE A 24 -8.543 -2.546 -0.277 1.00 0.00 H new ATOM 0 HB ILE A 24 -7.048 -2.483 2.322 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -6.410 -1.701 -0.546 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -6.842 -0.614 0.759 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -5.265 -3.902 1.406 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -6.783 -4.799 1.644 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -6.298 -4.288 0.010 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -4.430 -0.573 0.346 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -4.775 -1.221 1.967 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -4.336 -2.325 0.642 1.00 0.00 H new ATOM 225 N HIS A 25 -9.044 -4.999 -0.129 1.00 0.00 N ATOM 226 CA HIS A 25 -9.555 -6.365 -0.115 1.00 0.00 C ATOM 227 C HIS A 25 -8.401 -7.349 -0.322 1.00 0.00 C ATOM 228 O HIS A 25 -7.370 -6.989 -0.886 1.00 0.00 O ATOM 229 CB HIS A 25 -10.623 -6.525 -1.212 1.00 0.00 C ATOM 230 CG HIS A 25 -11.514 -7.722 -1.041 1.00 0.00 C ATOM 231 ND1 HIS A 25 -12.677 -7.689 -0.299 1.00 0.00 N ATOM 232 CD2 HIS A 25 -11.424 -8.980 -1.534 1.00 0.00 C ATOM 233 CE1 HIS A 25 -13.259 -8.871 -0.342 1.00 0.00 C ATOM 234 NE2 HIS A 25 -12.520 -9.670 -1.085 1.00 0.00 N ATOM 0 H HIS A 25 -8.699 -4.691 -1.038 1.00 0.00 H new ATOM 0 HA HIS A 25 -10.017 -6.578 0.849 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -11.241 -5.627 -1.234 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -10.125 -6.593 -2.179 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -10.636 -9.367 -2.163 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -14.183 -9.139 0.148 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -12.730 -10.646 -1.293 1.00 0.00 H new ATOM 243 N THR A 26 -8.586 -8.588 0.132 1.00 0.00 N ATOM 244 CA THR A 26 -7.551 -9.626 0.048 1.00 0.00 C ATOM 245 C THR A 26 -7.074 -9.857 -1.395 1.00 0.00 C ATOM 246 O THR A 26 -6.021 -10.461 -1.617 1.00 0.00 O ATOM 247 CB THR A 26 -8.058 -10.966 0.643 1.00 0.00 C ATOM 248 OG1 THR A 26 -6.996 -11.929 0.693 1.00 0.00 O ATOM 249 CG2 THR A 26 -9.217 -11.531 -0.173 1.00 0.00 C ATOM 0 H THR A 26 -9.453 -8.903 0.567 1.00 0.00 H new ATOM 0 HA THR A 26 -6.704 -9.266 0.632 1.00 0.00 H new ATOM 0 HB THR A 26 -8.410 -10.762 1.654 1.00 0.00 H new ATOM 0 HG1 THR A 26 -6.361 -11.753 -0.032 1.00 0.00 H new ATOM 0 HG21 THR A 26 -9.550 -12.470 0.269 1.00 0.00 H new ATOM 0 HG22 THR A 26 -10.042 -10.818 -0.175 1.00 0.00 H new ATOM 0 HG23 THR A 26 -8.888 -11.709 -1.197 1.00 0.00 H new ATOM 257 N SER A 27 -7.858 -9.388 -2.366 1.00 0.00 N ATOM 258 CA SER A 27 -7.535 -9.561 -3.779 1.00 0.00 C ATOM 259 C SER A 27 -6.207 -8.869 -4.125 1.00 0.00 C ATOM 260 O SER A 27 -6.169 -7.670 -4.417 1.00 0.00 O ATOM 261 CB SER A 27 -8.676 -9.013 -4.646 1.00 0.00 C ATOM 262 OG SER A 27 -8.452 -9.268 -6.020 1.00 0.00 O ATOM 0 H SER A 27 -8.727 -8.882 -2.196 1.00 0.00 H new ATOM 0 HA SER A 27 -7.419 -10.625 -3.983 1.00 0.00 H new ATOM 0 HB2 SER A 27 -9.618 -9.468 -4.339 1.00 0.00 H new ATOM 0 HB3 SER A 27 -8.773 -7.939 -4.485 1.00 0.00 H new ATOM 0 HG SER A 27 -9.262 -9.054 -6.529 1.00 0.00 H new ATOM 268 N ARG A 28 -5.121 -9.639 -4.074 1.00 0.00 N ATOM 269 CA ARG A 28 -3.784 -9.121 -4.354 1.00 0.00 C ATOM 270 C ARG A 28 -3.579 -8.944 -5.860 1.00 0.00 C ATOM 271 O ARG A 28 -2.639 -8.279 -6.299 1.00 0.00 O ATOM 272 CB ARG A 28 -2.722 -10.056 -3.752 1.00 0.00 C ATOM 273 CG ARG A 28 -1.281 -9.602 -3.981 1.00 0.00 C ATOM 274 CD ARG A 28 -0.290 -10.406 -3.143 1.00 0.00 C ATOM 275 NE ARG A 28 -0.403 -11.851 -3.374 1.00 0.00 N ATOM 276 CZ ARG A 28 0.341 -12.770 -2.754 1.00 0.00 C ATOM 277 NH1 ARG A 28 1.235 -12.408 -1.844 1.00 0.00 N ATOM 278 NH2 ARG A 28 0.174 -14.054 -3.039 1.00 0.00 N ATOM 0 H ARG A 28 -5.143 -10.631 -3.839 1.00 0.00 H new ATOM 0 HA ARG A 28 -3.679 -8.140 -3.890 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -2.897 -10.143 -2.680 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -2.849 -11.052 -4.177 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -1.031 -9.706 -5.037 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -1.190 -8.544 -3.734 1.00 0.00 H new ATOM 0 HD2 ARG A 28 0.724 -10.082 -3.376 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -0.457 -10.196 -2.087 1.00 0.00 H new ATOM 0 HE ARG A 28 -1.094 -12.174 -4.051 1.00 0.00 H new ATOM 0 HH11 ARG A 28 1.358 -11.422 -1.614 1.00 0.00 H new ATOM 0 HH12 ARG A 28 1.800 -13.116 -1.374 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -0.521 -14.337 -3.730 1.00 0.00 H new ATOM 0 HH22 ARG A 28 0.741 -14.759 -2.567 1.00 0.00 H new ATOM 292 N VAL A 29 -4.470 -9.540 -6.652 1.00 0.00 N ATOM 293 CA VAL A 29 -4.461 -9.334 -8.100 1.00 0.00 C ATOM 294 C VAL A 29 -4.872 -7.891 -8.414 1.00 0.00 C ATOM 295 O VAL A 29 -4.612 -7.368 -9.505 1.00 0.00 O ATOM 296 CB VAL A 29 -5.396 -10.338 -8.829 1.00 0.00 C ATOM 297 CG1 VAL A 29 -6.851 -10.146 -8.413 1.00 0.00 C ATOM 298 CG2 VAL A 29 -5.241 -10.230 -10.347 1.00 0.00 C ATOM 0 H VAL A 29 -5.203 -10.166 -6.318 1.00 0.00 H new ATOM 0 HA VAL A 29 -3.449 -9.512 -8.465 1.00 0.00 H new ATOM 0 HB VAL A 29 -5.097 -11.343 -8.530 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -7.478 -10.864 -8.941 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -6.946 -10.303 -7.339 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -7.170 -9.134 -8.661 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -5.907 -10.944 -10.832 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -5.496 -9.220 -10.668 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -4.210 -10.449 -10.624 1.00 0.00 H new ATOM 308 N VAL A 30 -5.516 -7.254 -7.439 1.00 0.00 N ATOM 309 CA VAL A 30 -5.844 -5.836 -7.518 1.00 0.00 C ATOM 310 C VAL A 30 -4.813 -5.028 -6.729 1.00 0.00 C ATOM 311 O VAL A 30 -4.055 -4.238 -7.300 1.00 0.00 O ATOM 312 CB VAL A 30 -7.266 -5.546 -6.968 1.00 0.00 C ATOM 313 CG1 VAL A 30 -7.595 -4.057 -7.061 1.00 0.00 C ATOM 314 CG2 VAL A 30 -8.313 -6.380 -7.708 1.00 0.00 C ATOM 0 H VAL A 30 -5.823 -7.705 -6.577 1.00 0.00 H new ATOM 0 HA VAL A 30 -5.825 -5.543 -8.568 1.00 0.00 H new ATOM 0 HB VAL A 30 -7.285 -5.830 -5.916 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -8.597 -3.881 -6.669 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -6.872 -3.487 -6.478 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -7.552 -3.739 -8.103 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -9.303 -6.161 -7.307 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -8.290 -6.135 -8.770 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -8.094 -7.440 -7.576 1.00 0.00 H new ATOM 324 N ALA A 31 -4.766 -5.270 -5.421 1.00 0.00 N ATOM 325 CA ALA A 31 -3.864 -4.548 -4.527 1.00 0.00 C ATOM 326 C ALA A 31 -2.413 -4.976 -4.742 1.00 0.00 C ATOM 327 O ALA A 31 -2.082 -6.157 -4.635 1.00 0.00 O ATOM 328 CB ALA A 31 -4.273 -4.768 -3.073 1.00 0.00 C ATOM 0 H ALA A 31 -5.347 -5.966 -4.954 1.00 0.00 H new ATOM 0 HA ALA A 31 -3.938 -3.485 -4.758 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -3.593 -4.225 -2.417 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -5.290 -4.405 -2.922 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -4.229 -5.832 -2.840 1.00 0.00 H new ATOM 334 N HIS A 32 -1.555 -4.007 -5.051 1.00 0.00 N ATOM 335 CA HIS A 32 -0.131 -4.260 -5.257 1.00 0.00 C ATOM 336 C HIS A 32 0.560 -4.460 -3.908 1.00 0.00 C ATOM 337 O HIS A 32 0.251 -3.765 -2.939 1.00 0.00 O ATOM 338 CB HIS A 32 0.509 -3.085 -6.015 1.00 0.00 C ATOM 339 CG HIS A 32 1.948 -3.306 -6.392 1.00 0.00 C ATOM 340 ND1 HIS A 32 2.350 -3.610 -7.673 1.00 0.00 N ATOM 341 CD2 HIS A 32 3.082 -3.258 -5.652 1.00 0.00 C ATOM 342 CE1 HIS A 32 3.661 -3.737 -7.705 1.00 0.00 C ATOM 343 NE2 HIS A 32 4.133 -3.528 -6.491 1.00 0.00 N ATOM 0 H HIS A 32 -1.825 -3.030 -5.165 1.00 0.00 H new ATOM 0 HA HIS A 32 -0.011 -5.165 -5.852 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -0.067 -2.894 -6.920 1.00 0.00 H new ATOM 0 HB3 HIS A 32 0.440 -2.189 -5.399 1.00 0.00 H new ATOM 0 HD2 HIS A 32 3.147 -3.046 -4.595 1.00 0.00 H new ATOM 0 HE1 HIS A 32 4.250 -3.973 -8.579 1.00 0.00 H new ATOM 0 HE2 HIS A 32 5.116 -3.562 -6.221 1.00 0.00 H new ATOM 352 N VAL A 33 1.491 -5.408 -3.845 1.00 0.00 N ATOM 353 CA VAL A 33 2.205 -5.693 -2.605 1.00 0.00 C ATOM 354 C VAL A 33 3.571 -4.997 -2.576 1.00 0.00 C ATOM 355 O VAL A 33 4.411 -5.201 -3.457 1.00 0.00 O ATOM 356 CB VAL A 33 2.373 -7.223 -2.378 1.00 0.00 C ATOM 357 CG1 VAL A 33 3.136 -7.883 -3.525 1.00 0.00 C ATOM 358 CG2 VAL A 33 3.051 -7.505 -1.036 1.00 0.00 C ATOM 0 H VAL A 33 1.768 -5.990 -4.636 1.00 0.00 H new ATOM 0 HA VAL A 33 1.599 -5.296 -1.790 1.00 0.00 H new ATOM 0 HB VAL A 33 1.375 -7.662 -2.355 1.00 0.00 H new ATOM 0 HG11 VAL A 33 3.233 -8.951 -3.330 1.00 0.00 H new ATOM 0 HG12 VAL A 33 2.593 -7.732 -4.458 1.00 0.00 H new ATOM 0 HG13 VAL A 33 4.127 -7.437 -3.606 1.00 0.00 H new ATOM 0 HG21 VAL A 33 3.157 -8.581 -0.901 1.00 0.00 H new ATOM 0 HG22 VAL A 33 4.036 -7.039 -1.021 1.00 0.00 H new ATOM 0 HG23 VAL A 33 2.444 -7.096 -0.229 1.00 0.00 H new ATOM 368 N LEU A 34 3.757 -4.135 -1.578 1.00 0.00 N ATOM 369 CA LEU A 34 5.049 -3.506 -1.315 1.00 0.00 C ATOM 370 C LEU A 34 6.094 -4.573 -0.990 1.00 0.00 C ATOM 371 O LEU A 34 5.761 -5.605 -0.403 1.00 0.00 O ATOM 372 CB LEU A 34 4.942 -2.521 -0.134 1.00 0.00 C ATOM 373 CG LEU A 34 4.122 -1.246 -0.391 1.00 0.00 C ATOM 374 CD1 LEU A 34 4.018 -0.399 0.880 1.00 0.00 C ATOM 375 CD2 LEU A 34 4.733 -0.430 -1.529 1.00 0.00 C ATOM 0 H LEU A 34 3.020 -3.854 -0.932 1.00 0.00 H new ATOM 0 HA LEU A 34 5.351 -2.959 -2.208 1.00 0.00 H new ATOM 0 HB2 LEU A 34 4.502 -3.047 0.713 1.00 0.00 H new ATOM 0 HB3 LEU A 34 5.950 -2.228 0.161 1.00 0.00 H new ATOM 0 HG LEU A 34 3.116 -1.546 -0.685 1.00 0.00 H new ATOM 0 HD11 LEU A 34 3.433 0.497 0.673 1.00 0.00 H new ATOM 0 HD12 LEU A 34 3.530 -0.978 1.664 1.00 0.00 H new ATOM 0 HD13 LEU A 34 5.017 -0.113 1.209 1.00 0.00 H new ATOM 0 HD21 LEU A 34 4.137 0.468 -1.694 1.00 0.00 H new ATOM 0 HD22 LEU A 34 5.752 -0.146 -1.267 1.00 0.00 H new ATOM 0 HD23 LEU A 34 4.747 -1.029 -2.440 1.00 0.00 H new ATOM 387 N PRO A 35 7.373 -4.334 -1.340 1.00 0.00 N ATOM 388 CA PRO A 35 8.462 -5.281 -1.057 1.00 0.00 C ATOM 389 C PRO A 35 8.576 -5.613 0.435 1.00 0.00 C ATOM 390 O PRO A 35 9.160 -6.628 0.813 1.00 0.00 O ATOM 391 CB PRO A 35 9.722 -4.544 -1.542 1.00 0.00 C ATOM 392 CG PRO A 35 9.225 -3.542 -2.529 1.00 0.00 C ATOM 393 CD PRO A 35 7.859 -3.132 -2.050 1.00 0.00 C ATOM 0 HA PRO A 35 8.300 -6.240 -1.550 1.00 0.00 H new ATOM 0 HB2 PRO A 35 10.240 -4.060 -0.714 1.00 0.00 H new ATOM 0 HB3 PRO A 35 10.431 -5.233 -2.001 1.00 0.00 H new ATOM 0 HG2 PRO A 35 9.894 -2.683 -2.584 1.00 0.00 H new ATOM 0 HG3 PRO A 35 9.175 -3.971 -3.530 1.00 0.00 H new ATOM 0 HD2 PRO A 35 7.907 -2.266 -1.389 1.00 0.00 H new ATOM 0 HD3 PRO A 35 7.206 -2.863 -2.880 1.00 0.00 H new ATOM 401 N CYS A 36 8.009 -4.752 1.277 1.00 0.00 N ATOM 402 CA CYS A 36 8.069 -4.923 2.730 1.00 0.00 C ATOM 403 C CYS A 36 6.893 -5.768 3.232 1.00 0.00 C ATOM 404 O CYS A 36 6.765 -6.019 4.431 1.00 0.00 O ATOM 405 CB CYS A 36 8.077 -3.547 3.405 1.00 0.00 C ATOM 406 SG CYS A 36 8.298 -3.563 5.213 1.00 0.00 S ATOM 0 H CYS A 36 7.498 -3.922 0.976 1.00 0.00 H new ATOM 0 HA CYS A 36 8.987 -5.452 2.986 1.00 0.00 H new ATOM 0 HB2 CYS A 36 8.875 -2.950 2.964 1.00 0.00 H new ATOM 0 HB3 CYS A 36 7.138 -3.043 3.175 1.00 0.00 H new ATOM 0 HG CYS A 36 7.199 -3.173 5.788 1.00 0.00 H new ATOM 411 N GLY A 37 6.038 -6.204 2.304 1.00 0.00 N ATOM 412 CA GLY A 37 4.953 -7.117 2.640 1.00 0.00 C ATOM 413 C GLY A 37 3.619 -6.430 2.892 1.00 0.00 C ATOM 414 O GLY A 37 2.729 -7.019 3.508 1.00 0.00 O ATOM 0 H GLY A 37 6.079 -5.939 1.320 1.00 0.00 H new ATOM 0 HA2 GLY A 37 4.832 -7.835 1.829 1.00 0.00 H new ATOM 0 HA3 GLY A 37 5.231 -7.684 3.529 1.00 0.00 H new ATOM 418 N HIS A 38 3.465 -5.199 2.416 1.00 0.00 N ATOM 419 CA HIS A 38 2.207 -4.454 2.596 1.00 0.00 C ATOM 420 C HIS A 38 1.386 -4.440 1.314 1.00 0.00 C ATOM 421 O HIS A 38 1.929 -4.610 0.232 1.00 0.00 O ATOM 422 CB HIS A 38 2.489 -3.022 3.037 1.00 0.00 C ATOM 423 CG HIS A 38 3.352 -2.937 4.245 1.00 0.00 C ATOM 424 ND1 HIS A 38 3.119 -3.626 5.412 1.00 0.00 N ATOM 425 CD2 HIS A 38 4.486 -2.237 4.441 1.00 0.00 C ATOM 426 CE1 HIS A 38 4.103 -3.327 6.264 1.00 0.00 C ATOM 427 NE2 HIS A 38 4.959 -2.486 5.718 1.00 0.00 N ATOM 0 H HIS A 38 4.187 -4.691 1.904 1.00 0.00 H new ATOM 0 HA HIS A 38 1.633 -4.962 3.371 1.00 0.00 H new ATOM 0 HB2 HIS A 38 2.968 -2.485 2.218 1.00 0.00 H new ATOM 0 HB3 HIS A 38 1.543 -2.518 3.238 1.00 0.00 H new ATOM 0 HD1 HIS A 38 2.335 -4.253 5.594 1.00 0.00 H new ATOM 0 HD2 HIS A 38 4.952 -1.585 3.717 1.00 0.00 H new ATOM 0 HE1 HIS A 38 4.186 -3.721 7.266 1.00 0.00 H new ATOM 435 N LEU A 39 0.077 -4.244 1.441 1.00 0.00 N ATOM 436 CA LEU A 39 -0.809 -4.178 0.288 1.00 0.00 C ATOM 437 C LEU A 39 -1.397 -2.774 0.113 1.00 0.00 C ATOM 438 O LEU A 39 -1.743 -2.106 1.092 1.00 0.00 O ATOM 439 CB LEU A 39 -1.931 -5.210 0.442 1.00 0.00 C ATOM 440 CG LEU A 39 -1.506 -6.675 0.233 1.00 0.00 C ATOM 441 CD1 LEU A 39 -2.628 -7.632 0.633 1.00 0.00 C ATOM 442 CD2 LEU A 39 -1.097 -6.911 -1.220 1.00 0.00 C ATOM 0 H LEU A 39 -0.394 -4.128 2.338 1.00 0.00 H new ATOM 0 HA LEU A 39 -0.227 -4.405 -0.605 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -2.360 -5.111 1.439 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -2.722 -4.973 -0.270 1.00 0.00 H new ATOM 0 HG LEU A 39 -0.647 -6.873 0.874 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -2.302 -8.660 0.476 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -2.873 -7.486 1.685 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -3.510 -7.434 0.024 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -0.800 -7.952 -1.350 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -1.939 -6.690 -1.876 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -0.260 -6.260 -1.473 1.00 0.00 H new ATOM 454 N LEU A 40 -1.480 -2.335 -1.144 1.00 0.00 N ATOM 455 CA LEU A 40 -2.089 -1.054 -1.503 1.00 0.00 C ATOM 456 C LEU A 40 -2.419 -1.015 -2.998 1.00 0.00 C ATOM 457 O LEU A 40 -1.742 -1.649 -3.807 1.00 0.00 O ATOM 458 CB LEU A 40 -1.177 0.141 -1.127 1.00 0.00 C ATOM 459 CG LEU A 40 0.338 -0.139 -1.046 1.00 0.00 C ATOM 460 CD1 LEU A 40 0.882 -0.661 -2.371 1.00 0.00 C ATOM 461 CD2 LEU A 40 1.086 1.122 -0.616 1.00 0.00 C ATOM 0 H LEU A 40 -1.126 -2.860 -1.944 1.00 0.00 H new ATOM 0 HA LEU A 40 -3.013 -0.962 -0.932 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -1.337 0.934 -1.858 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -1.503 0.527 -0.161 1.00 0.00 H new ATOM 0 HG LEU A 40 0.496 -0.916 -0.298 1.00 0.00 H new ATOM 0 HD11 LEU A 40 1.952 -0.847 -2.277 1.00 0.00 H new ATOM 0 HD12 LEU A 40 0.374 -1.589 -2.633 1.00 0.00 H new ATOM 0 HD13 LEU A 40 0.710 0.080 -3.152 1.00 0.00 H new ATOM 0 HD21 LEU A 40 2.154 0.911 -0.563 1.00 0.00 H new ATOM 0 HD22 LEU A 40 0.909 1.916 -1.342 1.00 0.00 H new ATOM 0 HD23 LEU A 40 0.730 1.440 0.364 1.00 0.00 H new ATOM 473 N HIS A 41 -3.475 -0.284 -3.349 1.00 0.00 N ATOM 474 CA HIS A 41 -3.851 -0.078 -4.753 1.00 0.00 C ATOM 475 C HIS A 41 -2.711 0.586 -5.537 1.00 0.00 C ATOM 476 O HIS A 41 -1.852 1.256 -4.952 1.00 0.00 O ATOM 477 CB HIS A 41 -5.147 0.754 -4.868 1.00 0.00 C ATOM 478 CG HIS A 41 -5.536 1.467 -3.614 1.00 0.00 C ATOM 479 ND1 HIS A 41 -6.320 0.922 -2.627 1.00 0.00 N ATOM 480 CD2 HIS A 41 -5.187 2.689 -3.178 1.00 0.00 C ATOM 481 CE1 HIS A 41 -6.411 1.817 -1.639 1.00 0.00 C ATOM 482 NE2 HIS A 41 -5.729 2.915 -1.920 1.00 0.00 N ATOM 0 H HIS A 41 -4.090 0.179 -2.680 1.00 0.00 H new ATOM 0 HA HIS A 41 -4.039 -1.058 -5.191 1.00 0.00 H new ATOM 0 HB2 HIS A 41 -5.024 1.487 -5.665 1.00 0.00 H new ATOM 0 HB3 HIS A 41 -5.963 0.094 -5.164 1.00 0.00 H new ATOM 0 HD2 HIS A 41 -4.576 3.391 -3.725 1.00 0.00 H new ATOM 0 HE1 HIS A 41 -6.970 1.664 -0.728 1.00 0.00 H new ATOM 0 HE2 HIS A 41 -5.624 3.747 -1.339 1.00 0.00 H new ATOM 490 N ARG A 42 -2.745 0.420 -6.863 1.00 0.00 N ATOM 491 CA ARG A 42 -1.637 0.803 -7.751 1.00 0.00 C ATOM 492 C ARG A 42 -1.171 2.241 -7.509 1.00 0.00 C ATOM 493 O ARG A 42 -0.003 2.477 -7.199 1.00 0.00 O ATOM 494 CB ARG A 42 -2.045 0.648 -9.226 1.00 0.00 C ATOM 495 CG ARG A 42 -2.749 -0.665 -9.557 1.00 0.00 C ATOM 496 CD ARG A 42 -1.882 -1.887 -9.284 1.00 0.00 C ATOM 497 NE ARG A 42 -2.608 -3.126 -9.577 1.00 0.00 N ATOM 498 CZ ARG A 42 -2.233 -4.023 -10.496 1.00 0.00 C ATOM 499 NH1 ARG A 42 -1.129 -3.834 -11.208 1.00 0.00 N ATOM 500 NH2 ARG A 42 -2.970 -5.106 -10.711 1.00 0.00 N ATOM 0 H ARG A 42 -3.542 0.016 -7.354 1.00 0.00 H new ATOM 0 HA ARG A 42 -0.809 0.132 -7.522 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -2.702 1.475 -9.496 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -1.153 0.733 -9.847 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -3.665 -0.738 -8.971 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -3.041 -0.660 -10.607 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -0.979 -1.839 -9.892 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -1.565 -1.886 -8.241 1.00 0.00 H new ATOM 0 HE ARG A 42 -3.457 -3.317 -9.044 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -0.561 -3.001 -11.056 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -0.849 -4.522 -11.907 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -3.825 -5.256 -10.175 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -2.682 -5.788 -11.412 1.00 0.00 H new ATOM 514 N THR A 43 -2.087 3.194 -7.653 1.00 0.00 N ATOM 515 CA THR A 43 -1.757 4.609 -7.498 1.00 0.00 C ATOM 516 C THR A 43 -1.121 4.884 -6.132 1.00 0.00 C ATOM 517 O THR A 43 -0.116 5.588 -6.036 1.00 0.00 O ATOM 518 CB THR A 43 -3.008 5.496 -7.682 1.00 0.00 C ATOM 519 OG1 THR A 43 -3.663 5.157 -8.914 1.00 0.00 O ATOM 520 CG2 THR A 43 -2.638 6.977 -7.692 1.00 0.00 C ATOM 0 H THR A 43 -3.065 3.013 -7.877 1.00 0.00 H new ATOM 0 HA THR A 43 -1.034 4.859 -8.275 1.00 0.00 H new ATOM 0 HB THR A 43 -3.679 5.316 -6.842 1.00 0.00 H new ATOM 0 HG1 THR A 43 -4.457 5.720 -9.028 1.00 0.00 H new ATOM 0 HG21 THR A 43 -3.539 7.576 -7.823 1.00 0.00 H new ATOM 0 HG22 THR A 43 -2.162 7.239 -6.747 1.00 0.00 H new ATOM 0 HG23 THR A 43 -1.949 7.174 -8.513 1.00 0.00 H new ATOM 528 N CYS A 44 -1.699 4.303 -5.086 1.00 0.00 N ATOM 529 CA CYS A 44 -1.184 4.469 -3.726 1.00 0.00 C ATOM 530 C CYS A 44 0.230 3.901 -3.609 1.00 0.00 C ATOM 531 O CYS A 44 1.044 4.405 -2.838 1.00 0.00 O ATOM 532 CB CYS A 44 -2.119 3.799 -2.711 1.00 0.00 C ATOM 533 SG CYS A 44 -2.865 4.935 -1.504 1.00 0.00 S ATOM 0 H CYS A 44 -2.527 3.711 -5.152 1.00 0.00 H new ATOM 0 HA CYS A 44 -1.142 5.536 -3.505 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -2.917 3.290 -3.252 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -1.560 3.033 -2.173 1.00 0.00 H new ATOM 0 HG CYS A 44 -4.136 5.055 -1.749 1.00 0.00 H new ATOM 538 N TYR A 45 0.510 2.853 -4.384 1.00 0.00 N ATOM 539 CA TYR A 45 1.849 2.273 -4.442 1.00 0.00 C ATOM 540 C TYR A 45 2.836 3.303 -4.976 1.00 0.00 C ATOM 541 O TYR A 45 3.903 3.515 -4.400 1.00 0.00 O ATOM 542 CB TYR A 45 1.848 1.016 -5.332 1.00 0.00 C ATOM 543 CG TYR A 45 3.229 0.558 -5.775 1.00 0.00 C ATOM 544 CD1 TYR A 45 4.111 -0.028 -4.874 1.00 0.00 C ATOM 545 CD2 TYR A 45 3.650 0.715 -7.093 1.00 0.00 C ATOM 546 CE1 TYR A 45 5.368 -0.445 -5.270 1.00 0.00 C ATOM 547 CE2 TYR A 45 4.905 0.301 -7.496 1.00 0.00 C ATOM 548 CZ TYR A 45 5.760 -0.277 -6.582 1.00 0.00 C ATOM 549 OH TYR A 45 7.010 -0.688 -6.981 1.00 0.00 O ATOM 0 H TYR A 45 -0.175 2.389 -4.981 1.00 0.00 H new ATOM 0 HA TYR A 45 2.154 1.982 -3.437 1.00 0.00 H new ATOM 0 HB2 TYR A 45 1.365 0.203 -4.790 1.00 0.00 H new ATOM 0 HB3 TYR A 45 1.243 1.213 -6.217 1.00 0.00 H new ATOM 0 HD1 TYR A 45 3.808 -0.160 -3.846 1.00 0.00 H new ATOM 0 HD2 TYR A 45 2.984 1.168 -7.812 1.00 0.00 H new ATOM 0 HE1 TYR A 45 6.039 -0.900 -4.556 1.00 0.00 H new ATOM 0 HE2 TYR A 45 5.215 0.430 -8.523 1.00 0.00 H new ATOM 0 HH TYR A 45 7.127 -0.499 -7.935 1.00 0.00 H new ATOM 559 N GLU A 46 2.454 3.950 -6.071 1.00 0.00 N ATOM 560 CA GLU A 46 3.292 4.960 -6.703 1.00 0.00 C ATOM 561 C GLU A 46 3.526 6.133 -5.754 1.00 0.00 C ATOM 562 O GLU A 46 4.663 6.521 -5.511 1.00 0.00 O ATOM 563 CB GLU A 46 2.639 5.455 -8.000 1.00 0.00 C ATOM 564 CG GLU A 46 2.307 4.341 -8.988 1.00 0.00 C ATOM 565 CD GLU A 46 1.653 4.862 -10.257 1.00 0.00 C ATOM 566 OE1 GLU A 46 0.441 5.161 -10.229 1.00 0.00 O ATOM 567 OE2 GLU A 46 2.354 4.991 -11.287 1.00 0.00 O ATOM 0 H GLU A 46 1.563 3.791 -6.542 1.00 0.00 H new ATOM 0 HA GLU A 46 4.255 4.508 -6.942 1.00 0.00 H new ATOM 0 HB2 GLU A 46 1.724 5.993 -7.752 1.00 0.00 H new ATOM 0 HB3 GLU A 46 3.307 6.168 -8.483 1.00 0.00 H new ATOM 0 HG2 GLU A 46 3.221 3.806 -9.248 1.00 0.00 H new ATOM 0 HG3 GLU A 46 1.642 3.622 -8.510 1.00 0.00 H new ATOM 574 N GLU A 47 2.439 6.674 -5.203 1.00 0.00 N ATOM 575 CA GLU A 47 2.507 7.832 -4.313 1.00 0.00 C ATOM 576 C GLU A 47 3.300 7.519 -3.041 1.00 0.00 C ATOM 577 O GLU A 47 4.033 8.371 -2.528 1.00 0.00 O ATOM 578 CB GLU A 47 1.092 8.296 -3.948 1.00 0.00 C ATOM 579 CG GLU A 47 0.218 8.599 -5.160 1.00 0.00 C ATOM 580 CD GLU A 47 0.812 9.667 -6.067 1.00 0.00 C ATOM 581 OE1 GLU A 47 0.722 10.863 -5.722 1.00 0.00 O ATOM 582 OE2 GLU A 47 1.359 9.315 -7.136 1.00 0.00 O ATOM 0 H GLU A 47 1.494 6.325 -5.360 1.00 0.00 H new ATOM 0 HA GLU A 47 3.027 8.631 -4.842 1.00 0.00 H new ATOM 0 HB2 GLU A 47 0.610 7.526 -3.346 1.00 0.00 H new ATOM 0 HB3 GLU A 47 1.160 9.189 -3.327 1.00 0.00 H new ATOM 0 HG2 GLU A 47 0.071 7.684 -5.733 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -0.765 8.924 -4.820 1.00 0.00 H new ATOM 589 N MET A 48 3.150 6.299 -2.531 1.00 0.00 N ATOM 590 CA MET A 48 3.867 5.878 -1.329 1.00 0.00 C ATOM 591 C MET A 48 5.360 5.777 -1.628 1.00 0.00 C ATOM 592 O MET A 48 6.188 6.360 -0.925 1.00 0.00 O ATOM 593 CB MET A 48 3.329 4.533 -0.815 1.00 0.00 C ATOM 594 CG MET A 48 3.946 4.073 0.504 1.00 0.00 C ATOM 595 SD MET A 48 5.688 3.622 0.354 1.00 0.00 S ATOM 596 CE MET A 48 6.130 3.381 2.073 1.00 0.00 C ATOM 0 H MET A 48 2.540 5.586 -2.930 1.00 0.00 H new ATOM 0 HA MET A 48 3.710 6.623 -0.549 1.00 0.00 H new ATOM 0 HB2 MET A 48 2.249 4.611 -0.690 1.00 0.00 H new ATOM 0 HB3 MET A 48 3.508 3.770 -1.572 1.00 0.00 H new ATOM 0 HG2 MET A 48 3.845 4.869 1.242 1.00 0.00 H new ATOM 0 HG3 MET A 48 3.387 3.217 0.880 1.00 0.00 H new ATOM 0 HE1 MET A 48 7.080 2.849 2.133 1.00 0.00 H new ATOM 0 HE2 MET A 48 6.225 4.350 2.564 1.00 0.00 H new ATOM 0 HE3 MET A 48 5.355 2.797 2.570 1.00 0.00 H new ATOM 606 N LEU A 49 5.684 5.053 -2.697 1.00 0.00 N ATOM 607 CA LEU A 49 7.068 4.852 -3.115 1.00 0.00 C ATOM 608 C LEU A 49 7.687 6.174 -3.584 1.00 0.00 C ATOM 609 O LEU A 49 8.898 6.381 -3.477 1.00 0.00 O ATOM 610 CB LEU A 49 7.123 3.793 -4.227 1.00 0.00 C ATOM 611 CG LEU A 49 8.526 3.429 -4.740 1.00 0.00 C ATOM 612 CD1 LEU A 49 9.424 2.964 -3.593 1.00 0.00 C ATOM 613 CD2 LEU A 49 8.436 2.353 -5.821 1.00 0.00 C ATOM 0 H LEU A 49 4.998 4.592 -3.295 1.00 0.00 H new ATOM 0 HA LEU A 49 7.650 4.496 -2.265 1.00 0.00 H new ATOM 0 HB2 LEU A 49 6.644 2.885 -3.861 1.00 0.00 H new ATOM 0 HB3 LEU A 49 6.530 4.148 -5.070 1.00 0.00 H new ATOM 0 HG LEU A 49 8.971 4.323 -5.176 1.00 0.00 H new ATOM 0 HD11 LEU A 49 10.411 2.713 -3.982 1.00 0.00 H new ATOM 0 HD12 LEU A 49 9.517 3.763 -2.857 1.00 0.00 H new ATOM 0 HD13 LEU A 49 8.985 2.085 -3.121 1.00 0.00 H new ATOM 0 HD21 LEU A 49 9.438 2.107 -6.174 1.00 0.00 H new ATOM 0 HD22 LEU A 49 7.967 1.460 -5.407 1.00 0.00 H new ATOM 0 HD23 LEU A 49 7.839 2.723 -6.654 1.00 0.00 H new ATOM 625 N LYS A 50 6.835 7.061 -4.091 1.00 0.00 N ATOM 626 CA LYS A 50 7.249 8.390 -4.545 1.00 0.00 C ATOM 627 C LYS A 50 7.925 9.152 -3.410 1.00 0.00 C ATOM 628 O LYS A 50 9.031 9.677 -3.562 1.00 0.00 O ATOM 629 CB LYS A 50 6.018 9.165 -5.043 1.00 0.00 C ATOM 630 CG LYS A 50 6.304 10.585 -5.521 1.00 0.00 C ATOM 631 CD LYS A 50 5.016 11.301 -5.928 1.00 0.00 C ATOM 632 CE LYS A 50 5.281 12.708 -6.453 1.00 0.00 C ATOM 633 NZ LYS A 50 4.024 13.389 -6.862 1.00 0.00 N ATOM 0 H LYS A 50 5.837 6.881 -4.200 1.00 0.00 H new ATOM 0 HA LYS A 50 7.964 8.283 -5.361 1.00 0.00 H new ATOM 0 HB2 LYS A 50 5.562 8.607 -5.861 1.00 0.00 H new ATOM 0 HB3 LYS A 50 5.284 9.209 -4.238 1.00 0.00 H new ATOM 0 HG2 LYS A 50 6.800 11.145 -4.728 1.00 0.00 H new ATOM 0 HG3 LYS A 50 6.990 10.555 -6.368 1.00 0.00 H new ATOM 0 HD2 LYS A 50 4.505 10.719 -6.695 1.00 0.00 H new ATOM 0 HD3 LYS A 50 4.346 11.355 -5.070 1.00 0.00 H new ATOM 0 HE2 LYS A 50 5.779 13.296 -5.682 1.00 0.00 H new ATOM 0 HE3 LYS A 50 5.960 12.657 -7.304 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 4.244 14.343 -7.213 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 3.561 12.841 -7.615 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 3.386 13.460 -6.044 1.00 0.00 H new ATOM 647 N GLU A 51 7.258 9.189 -2.264 1.00 0.00 N ATOM 648 CA GLU A 51 7.787 9.857 -1.082 1.00 0.00 C ATOM 649 C GLU A 51 8.807 8.966 -0.377 1.00 0.00 C ATOM 650 O GLU A 51 9.778 9.452 0.206 1.00 0.00 O ATOM 651 CB GLU A 51 6.639 10.221 -0.131 1.00 0.00 C ATOM 652 CG GLU A 51 5.643 11.213 -0.724 1.00 0.00 C ATOM 653 CD GLU A 51 6.280 12.558 -1.044 1.00 0.00 C ATOM 654 OE1 GLU A 51 6.475 13.363 -0.107 1.00 0.00 O ATOM 655 OE2 GLU A 51 6.596 12.815 -2.226 1.00 0.00 O ATOM 0 H GLU A 51 6.342 8.761 -2.128 1.00 0.00 H new ATOM 0 HA GLU A 51 8.291 10.773 -1.390 1.00 0.00 H new ATOM 0 HB2 GLU A 51 6.109 9.311 0.149 1.00 0.00 H new ATOM 0 HB3 GLU A 51 7.056 10.642 0.784 1.00 0.00 H new ATOM 0 HG2 GLU A 51 5.214 10.792 -1.633 1.00 0.00 H new ATOM 0 HG3 GLU A 51 4.822 11.361 -0.023 1.00 0.00 H new ATOM 662 N GLY A 52 8.583 7.656 -0.449 1.00 0.00 N ATOM 663 CA GLY A 52 9.488 6.697 0.164 1.00 0.00 C ATOM 664 C GLY A 52 9.579 6.866 1.669 1.00 0.00 C ATOM 665 O GLY A 52 10.633 6.638 2.265 1.00 0.00 O ATOM 0 H GLY A 52 7.783 7.239 -0.925 1.00 0.00 H new ATOM 0 HA2 GLY A 52 9.151 5.686 -0.065 1.00 0.00 H new ATOM 0 HA3 GLY A 52 10.481 6.809 -0.272 1.00 0.00 H new ATOM 669 N TYR A 53 8.472 7.278 2.280 1.00 0.00 N ATOM 670 CA TYR A 53 8.418 7.497 3.724 1.00 0.00 C ATOM 671 C TYR A 53 8.300 6.167 4.469 1.00 0.00 C ATOM 672 O TYR A 53 8.336 5.094 3.859 1.00 0.00 O ATOM 673 CB TYR A 53 7.249 8.433 4.085 1.00 0.00 C ATOM 674 CG TYR A 53 5.870 7.920 3.691 1.00 0.00 C ATOM 675 CD1 TYR A 53 5.445 7.956 2.368 1.00 0.00 C ATOM 676 CD2 TYR A 53 4.991 7.415 4.643 1.00 0.00 C ATOM 677 CE1 TYR A 53 4.192 7.505 2.006 1.00 0.00 C ATOM 678 CE2 TYR A 53 3.735 6.963 4.289 1.00 0.00 C ATOM 679 CZ TYR A 53 3.340 7.010 2.971 1.00 0.00 C ATOM 680 OH TYR A 53 2.089 6.561 2.613 1.00 0.00 O ATOM 0 H TYR A 53 7.595 7.468 1.795 1.00 0.00 H new ATOM 0 HA TYR A 53 9.347 7.976 4.034 1.00 0.00 H new ATOM 0 HB2 TYR A 53 7.262 8.608 5.161 1.00 0.00 H new ATOM 0 HB3 TYR A 53 7.413 9.397 3.604 1.00 0.00 H new ATOM 0 HD1 TYR A 53 6.108 8.344 1.609 1.00 0.00 H new ATOM 0 HD2 TYR A 53 5.296 7.376 5.678 1.00 0.00 H new ATOM 0 HE1 TYR A 53 3.880 7.539 0.973 1.00 0.00 H new ATOM 0 HE2 TYR A 53 3.066 6.575 5.042 1.00 0.00 H new ATOM 0 HH TYR A 53 1.615 6.244 3.410 1.00 0.00 H new ATOM 690 N ARG A 54 8.158 6.242 5.788 1.00 0.00 N ATOM 691 CA ARG A 54 8.079 5.046 6.620 1.00 0.00 C ATOM 692 C ARG A 54 6.727 4.378 6.413 1.00 0.00 C ATOM 693 O ARG A 54 5.688 5.006 6.615 1.00 0.00 O ATOM 694 CB ARG A 54 8.276 5.385 8.109 1.00 0.00 C ATOM 695 CG ARG A 54 9.609 6.063 8.444 1.00 0.00 C ATOM 696 CD ARG A 54 9.649 7.522 7.993 1.00 0.00 C ATOM 697 NE ARG A 54 10.892 8.193 8.376 1.00 0.00 N ATOM 698 CZ ARG A 54 11.032 8.940 9.474 1.00 0.00 C ATOM 699 NH1 ARG A 54 10.024 9.064 10.335 1.00 0.00 N ATOM 700 NH2 ARG A 54 12.180 9.559 9.714 1.00 0.00 N ATOM 0 H ARG A 54 8.095 7.119 6.305 1.00 0.00 H new ATOM 0 HA ARG A 54 8.878 4.366 6.325 1.00 0.00 H new ATOM 0 HB2 ARG A 54 7.463 6.036 8.429 1.00 0.00 H new ATOM 0 HB3 ARG A 54 8.196 4.466 8.690 1.00 0.00 H new ATOM 0 HG2 ARG A 54 9.779 6.013 9.520 1.00 0.00 H new ATOM 0 HG3 ARG A 54 10.422 5.516 7.967 1.00 0.00 H new ATOM 0 HD2 ARG A 54 9.534 7.567 6.910 1.00 0.00 H new ATOM 0 HD3 ARG A 54 8.803 8.056 8.426 1.00 0.00 H new ATOM 0 HE ARG A 54 11.702 8.083 7.766 1.00 0.00 H new ATOM 0 HH11 ARG A 54 9.140 8.587 10.157 1.00 0.00 H new ATOM 0 HH12 ARG A 54 10.136 9.636 11.172 1.00 0.00 H new ATOM 0 HH21 ARG A 54 12.957 9.465 9.060 1.00 0.00 H new ATOM 0 HH22 ARG A 54 12.286 10.129 10.553 1.00 0.00 H new ATOM 714 N CYS A 55 6.743 3.116 5.998 1.00 0.00 N ATOM 715 CA CYS A 55 5.515 2.381 5.730 1.00 0.00 C ATOM 716 C CYS A 55 4.659 2.250 6.993 1.00 0.00 C ATOM 717 O CYS A 55 4.975 1.460 7.886 1.00 0.00 O ATOM 718 CB CYS A 55 5.822 1.002 5.141 1.00 0.00 C ATOM 719 SG CYS A 55 7.280 0.156 5.819 1.00 0.00 S ATOM 0 H CYS A 55 7.597 2.580 5.840 1.00 0.00 H new ATOM 0 HA CYS A 55 4.944 2.948 4.995 1.00 0.00 H new ATOM 0 HB2 CYS A 55 4.952 0.362 5.291 1.00 0.00 H new ATOM 0 HB3 CYS A 55 5.956 1.110 4.065 1.00 0.00 H new ATOM 0 HG CYS A 55 6.909 -0.661 6.760 1.00 0.00 H new ATOM 724 N PRO A 56 3.534 2.998 7.062 1.00 0.00 N ATOM 725 CA PRO A 56 2.704 3.074 8.270 1.00 0.00 C ATOM 726 C PRO A 56 2.166 1.711 8.684 1.00 0.00 C ATOM 727 O PRO A 56 1.968 1.455 9.867 1.00 0.00 O ATOM 728 CB PRO A 56 1.556 4.021 7.874 1.00 0.00 C ATOM 729 CG PRO A 56 1.539 4.003 6.383 1.00 0.00 C ATOM 730 CD PRO A 56 2.971 3.811 5.964 1.00 0.00 C ATOM 0 HA PRO A 56 3.272 3.427 9.131 1.00 0.00 H new ATOM 0 HB2 PRO A 56 0.605 3.681 8.284 1.00 0.00 H new ATOM 0 HB3 PRO A 56 1.726 5.028 8.255 1.00 0.00 H new ATOM 0 HG2 PRO A 56 0.909 3.196 6.008 1.00 0.00 H new ATOM 0 HG3 PRO A 56 1.135 4.934 5.984 1.00 0.00 H new ATOM 0 HD2 PRO A 56 3.045 3.299 5.004 1.00 0.00 H new ATOM 0 HD3 PRO A 56 3.492 4.763 5.859 1.00 0.00 H new ATOM 738 N LEU A 57 1.976 0.824 7.704 1.00 0.00 N ATOM 739 CA LEU A 57 1.407 -0.499 7.958 1.00 0.00 C ATOM 740 C LEU A 57 2.313 -1.313 8.888 1.00 0.00 C ATOM 741 O LEU A 57 1.894 -2.322 9.457 1.00 0.00 O ATOM 742 CB LEU A 57 1.178 -1.264 6.641 1.00 0.00 C ATOM 743 CG LEU A 57 0.289 -0.555 5.595 1.00 0.00 C ATOM 744 CD1 LEU A 57 1.119 0.332 4.661 1.00 0.00 C ATOM 745 CD2 LEU A 57 -0.526 -1.570 4.793 1.00 0.00 C ATOM 0 H LEU A 57 2.209 1.000 6.727 1.00 0.00 H new ATOM 0 HA LEU A 57 0.443 -0.356 8.447 1.00 0.00 H new ATOM 0 HB2 LEU A 57 2.148 -1.466 6.187 1.00 0.00 H new ATOM 0 HB3 LEU A 57 0.729 -2.229 6.877 1.00 0.00 H new ATOM 0 HG LEU A 57 -0.403 0.090 6.137 1.00 0.00 H new ATOM 0 HD11 LEU A 57 0.461 0.815 3.938 1.00 0.00 H new ATOM 0 HD12 LEU A 57 1.636 1.093 5.246 1.00 0.00 H new ATOM 0 HD13 LEU A 57 1.851 -0.280 4.133 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -1.143 -1.046 4.064 1.00 0.00 H new ATOM 0 HD22 LEU A 57 0.149 -2.251 4.275 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -1.166 -2.138 5.468 1.00 0.00 H new ATOM 757 N CYS A 58 3.562 -0.872 9.020 1.00 0.00 N ATOM 758 CA CYS A 58 4.522 -1.503 9.930 1.00 0.00 C ATOM 759 C CYS A 58 4.227 -1.154 11.392 1.00 0.00 C ATOM 760 O CYS A 58 4.459 -1.966 12.290 1.00 0.00 O ATOM 761 CB CYS A 58 5.957 -1.089 9.566 1.00 0.00 C ATOM 762 SG CYS A 58 6.890 -2.370 8.681 1.00 0.00 S ATOM 0 H CYS A 58 3.937 -0.075 8.506 1.00 0.00 H new ATOM 0 HA CYS A 58 4.422 -2.583 9.817 1.00 0.00 H new ATOM 0 HB2 CYS A 58 5.920 -0.190 8.951 1.00 0.00 H new ATOM 0 HB3 CYS A 58 6.492 -0.829 10.479 1.00 0.00 H new ATOM 0 HG CYS A 58 6.364 -2.556 7.507 1.00 0.00 H new