USER MOD reduce.3.24.130724 H: found=0, std=0, add=340, rem=0, adj=15 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 36 CYS SG : rot -104:sc= -0.176 USER MOD Set 1.2: A 38 HIS : no HE2:sc= -0.0372 K(o=0.46,f=-0.52) USER MOD Set 1.3: A 55 CYS SG : rot 94:sc= 0.298 USER MOD Set 1.4: A 58 CYS SG : rot 55:sc= 0.377 USER MOD Set 2.1: A 17 CYS SG : rot -131:sc= -2.28! USER MOD Set 2.2: A 20 CYS SG : rot 154:sc= -3.06! USER MOD Set 2.3: A 41 HIS : no HD1:sc= -1.97! K(o=-9.6!,f=-11) USER MOD Set 2.4: A 44 CYS SG : rot 26:sc= -2.32! USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=-0.019) USER MOD Single : A 25 HIS : no HE2:sc= -2.16! K(o=-2.2!,f=-1.5) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0.0079 USER MOD Single : A 32 HIS : no HD1:sc= -0.466 K(o=-0.47,f=0.05) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0.00144 USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 48 MET CE :methyl 153:sc= -0.159 (180deg=-1.68) USER MOD Single : A 50 LYS NZ :NH3+ 134:sc= 1.21 (180deg=0.715) USER MOD Single : A 53 TYR OH : rot -30:sc= -0.422 USER MOD ----------------------------------------------------------------- ATOM 93 N ASN A 16 -6.830 -1.846 6.121 1.00 0.00 N ATOM 94 CA ASN A 16 -7.043 -0.419 5.914 1.00 0.00 C ATOM 95 C ASN A 16 -5.829 0.209 5.235 1.00 0.00 C ATOM 96 O ASN A 16 -4.684 -0.113 5.564 1.00 0.00 O ATOM 97 CB ASN A 16 -7.333 0.293 7.248 1.00 0.00 C ATOM 98 CG ASN A 16 -6.177 0.210 8.232 1.00 0.00 C ATOM 99 OD1 ASN A 16 -5.285 1.060 8.238 1.00 0.00 O ATOM 100 ND2 ASN A 16 -6.186 -0.811 9.075 1.00 0.00 N ATOM 0 HA ASN A 16 -7.910 -0.298 5.265 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -7.561 1.341 7.052 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -8.221 -0.147 7.702 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -5.437 -0.914 9.760 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -6.942 -1.495 9.040 1.00 0.00 H new ATOM 107 N CYS A 17 -6.086 1.068 4.255 1.00 0.00 N ATOM 108 CA CYS A 17 -5.035 1.872 3.643 1.00 0.00 C ATOM 109 C CYS A 17 -4.836 3.164 4.433 1.00 0.00 C ATOM 110 O CYS A 17 -5.688 4.048 4.383 1.00 0.00 O ATOM 111 CB CYS A 17 -5.384 2.245 2.199 1.00 0.00 C ATOM 112 SG CYS A 17 -4.224 3.463 1.491 1.00 0.00 S ATOM 0 H CYS A 17 -7.016 1.226 3.867 1.00 0.00 H new ATOM 0 HA CYS A 17 -4.124 1.273 3.649 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -5.381 1.345 1.584 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -6.395 2.650 2.166 1.00 0.00 H new ATOM 0 HG CYS A 17 -4.894 4.429 0.936 1.00 0.00 H new ATOM 117 N PRO A 18 -3.703 3.316 5.145 1.00 0.00 N ATOM 118 CA PRO A 18 -3.388 4.550 5.870 1.00 0.00 C ATOM 119 C PRO A 18 -2.956 5.653 4.906 1.00 0.00 C ATOM 120 O PRO A 18 -2.999 6.835 5.235 1.00 0.00 O ATOM 121 CB PRO A 18 -2.225 4.156 6.807 1.00 0.00 C ATOM 122 CG PRO A 18 -2.046 2.676 6.647 1.00 0.00 C ATOM 123 CD PRO A 18 -2.651 2.309 5.318 1.00 0.00 C ATOM 0 HA PRO A 18 -4.247 4.943 6.414 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -1.313 4.690 6.542 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -2.454 4.411 7.842 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -0.990 2.408 6.679 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -2.536 2.137 7.458 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -1.916 2.351 4.514 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -3.058 1.298 5.325 1.00 0.00 H new ATOM 131 N ILE A 19 -2.571 5.239 3.698 1.00 0.00 N ATOM 132 CA ILE A 19 -2.031 6.147 2.689 1.00 0.00 C ATOM 133 C ILE A 19 -3.058 7.217 2.292 1.00 0.00 C ATOM 134 O ILE A 19 -2.690 8.306 1.857 1.00 0.00 O ATOM 135 CB ILE A 19 -1.572 5.374 1.417 1.00 0.00 C ATOM 136 CG1 ILE A 19 -0.793 4.098 1.797 1.00 0.00 C ATOM 137 CG2 ILE A 19 -0.718 6.272 0.520 1.00 0.00 C ATOM 138 CD1 ILE A 19 0.424 4.344 2.661 1.00 0.00 C ATOM 0 H ILE A 19 -2.625 4.267 3.393 1.00 0.00 H new ATOM 0 HA ILE A 19 -1.166 6.637 3.136 1.00 0.00 H new ATOM 0 HB ILE A 19 -2.463 5.077 0.864 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -1.465 3.419 2.322 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -0.479 3.593 0.884 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -0.407 5.714 -0.363 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -1.301 7.141 0.214 1.00 0.00 H new ATOM 0 HG23 ILE A 19 0.164 6.602 1.069 1.00 0.00 H new ATOM 0 HD11 ILE A 19 0.912 3.394 2.881 1.00 0.00 H new ATOM 0 HD12 ILE A 19 1.120 4.996 2.132 1.00 0.00 H new ATOM 0 HD13 ILE A 19 0.118 4.819 3.593 1.00 0.00 H new ATOM 150 N CYS A 20 -4.347 6.902 2.454 1.00 0.00 N ATOM 151 CA CYS A 20 -5.416 7.834 2.065 1.00 0.00 C ATOM 152 C CYS A 20 -6.758 7.426 2.677 1.00 0.00 C ATOM 153 O CYS A 20 -7.809 7.869 2.219 1.00 0.00 O ATOM 154 CB CYS A 20 -5.551 7.869 0.539 1.00 0.00 C ATOM 155 SG CYS A 20 -6.270 6.347 -0.162 1.00 0.00 S ATOM 0 H CYS A 20 -4.675 6.020 2.847 1.00 0.00 H new ATOM 0 HA CYS A 20 -5.148 8.822 2.438 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -6.173 8.719 0.256 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.567 8.033 0.099 1.00 0.00 H new ATOM 0 HG CYS A 20 -6.851 6.622 -1.292 1.00 0.00 H new ATOM 160 N LEU A 21 -6.712 6.587 3.715 1.00 0.00 N ATOM 161 CA LEU A 21 -7.920 6.038 4.340 1.00 0.00 C ATOM 162 C LEU A 21 -8.876 5.444 3.298 1.00 0.00 C ATOM 163 O LEU A 21 -9.804 6.106 2.833 1.00 0.00 O ATOM 164 CB LEU A 21 -8.636 7.098 5.192 1.00 0.00 C ATOM 165 CG LEU A 21 -7.835 7.619 6.397 1.00 0.00 C ATOM 166 CD1 LEU A 21 -8.654 8.627 7.197 1.00 0.00 C ATOM 167 CD2 LEU A 21 -7.382 6.462 7.287 1.00 0.00 C ATOM 0 H LEU A 21 -5.843 6.270 4.144 1.00 0.00 H new ATOM 0 HA LEU A 21 -7.603 5.229 4.999 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -8.891 7.943 4.553 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -9.574 6.677 5.554 1.00 0.00 H new ATOM 0 HG LEU A 21 -6.947 8.126 6.020 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -8.067 8.982 8.044 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -8.917 9.471 6.559 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -9.564 8.150 7.560 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -6.817 6.853 8.133 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -8.255 5.921 7.652 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -6.751 5.786 6.711 1.00 0.00 H new ATOM 179 N GLU A 22 -8.613 4.197 2.921 1.00 0.00 N ATOM 180 CA GLU A 22 -9.465 3.451 1.989 1.00 0.00 C ATOM 181 C GLU A 22 -9.491 1.982 2.378 1.00 0.00 C ATOM 182 O GLU A 22 -8.555 1.486 3.009 1.00 0.00 O ATOM 183 CB GLU A 22 -8.971 3.560 0.536 1.00 0.00 C ATOM 184 CG GLU A 22 -9.250 4.895 -0.144 1.00 0.00 C ATOM 185 CD GLU A 22 -8.977 4.838 -1.640 1.00 0.00 C ATOM 186 OE1 GLU A 22 -7.826 5.080 -2.052 1.00 0.00 O ATOM 187 OE2 GLU A 22 -9.909 4.524 -2.409 1.00 0.00 O ATOM 0 H GLU A 22 -7.804 3.671 3.251 1.00 0.00 H new ATOM 0 HA GLU A 22 -10.462 3.887 2.049 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -7.896 3.379 0.520 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -9.436 2.767 -0.050 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -10.289 5.178 0.025 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -8.631 5.669 0.309 1.00 0.00 H new ATOM 194 N ASP A 23 -10.553 1.298 1.980 1.00 0.00 N ATOM 195 CA ASP A 23 -10.680 -0.139 2.196 1.00 0.00 C ATOM 196 C ASP A 23 -9.731 -0.904 1.277 1.00 0.00 C ATOM 197 O ASP A 23 -9.521 -0.517 0.121 1.00 0.00 O ATOM 198 CB ASP A 23 -12.127 -0.589 1.950 1.00 0.00 C ATOM 199 CG ASP A 23 -12.287 -2.104 1.963 1.00 0.00 C ATOM 200 OD1 ASP A 23 -12.311 -2.696 3.058 1.00 0.00 O ATOM 201 OD2 ASP A 23 -12.399 -2.705 0.872 1.00 0.00 O ATOM 0 H ASP A 23 -11.349 1.719 1.500 1.00 0.00 H new ATOM 0 HA ASP A 23 -10.414 -0.356 3.231 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -12.772 -0.154 2.713 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -12.464 -0.201 0.989 1.00 0.00 H new ATOM 206 N ILE A 24 -9.141 -1.969 1.806 1.00 0.00 N ATOM 207 CA ILE A 24 -8.265 -2.842 1.049 1.00 0.00 C ATOM 208 C ILE A 24 -8.591 -4.298 1.370 1.00 0.00 C ATOM 209 O ILE A 24 -8.803 -4.655 2.530 1.00 0.00 O ATOM 210 CB ILE A 24 -6.771 -2.544 1.362 1.00 0.00 C ATOM 211 CG1 ILE A 24 -6.267 -1.355 0.530 1.00 0.00 C ATOM 212 CG2 ILE A 24 -5.896 -3.772 1.139 1.00 0.00 C ATOM 213 CD1 ILE A 24 -4.834 -0.965 0.825 1.00 0.00 C ATOM 0 H ILE A 24 -9.261 -2.249 2.779 1.00 0.00 H new ATOM 0 HA ILE A 24 -8.428 -2.660 -0.013 1.00 0.00 H new ATOM 0 HB ILE A 24 -6.702 -2.279 2.417 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -6.356 -1.601 -0.528 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -6.912 -0.496 0.713 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -4.859 -3.526 1.368 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -6.230 -4.580 1.791 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -5.973 -4.090 0.099 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -4.551 -0.119 0.199 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -4.741 -0.687 1.875 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -4.177 -1.808 0.614 1.00 0.00 H new ATOM 225 N HIS A 25 -8.641 -5.130 0.338 1.00 0.00 N ATOM 226 CA HIS A 25 -8.884 -6.557 0.503 1.00 0.00 C ATOM 227 C HIS A 25 -7.648 -7.351 0.093 1.00 0.00 C ATOM 228 O HIS A 25 -6.936 -6.969 -0.834 1.00 0.00 O ATOM 229 CB HIS A 25 -10.127 -7.005 -0.289 1.00 0.00 C ATOM 230 CG HIS A 25 -10.229 -6.437 -1.678 1.00 0.00 C ATOM 231 ND1 HIS A 25 -11.212 -5.548 -2.050 1.00 0.00 N ATOM 232 CD2 HIS A 25 -9.489 -6.655 -2.791 1.00 0.00 C ATOM 233 CE1 HIS A 25 -11.076 -5.250 -3.329 1.00 0.00 C ATOM 234 NE2 HIS A 25 -10.037 -5.909 -3.805 1.00 0.00 N ATOM 0 H HIS A 25 -8.515 -4.837 -0.631 1.00 0.00 H new ATOM 0 HA HIS A 25 -9.084 -6.754 1.556 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -10.125 -8.093 -0.356 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -11.018 -6.722 0.271 1.00 0.00 H new ATOM 0 HD1 HIS A 25 -11.934 -5.177 -1.433 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -8.625 -7.299 -2.867 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -11.709 -4.579 -3.891 1.00 0.00 H new ATOM 243 N THR A 26 -7.411 -8.457 0.790 1.00 0.00 N ATOM 244 CA THR A 26 -6.201 -9.265 0.621 1.00 0.00 C ATOM 245 C THR A 26 -6.034 -9.795 -0.814 1.00 0.00 C ATOM 246 O THR A 26 -4.952 -10.261 -1.182 1.00 0.00 O ATOM 247 CB THR A 26 -6.198 -10.438 1.631 1.00 0.00 C ATOM 248 OG1 THR A 26 -6.467 -9.926 2.947 1.00 0.00 O ATOM 249 CG2 THR A 26 -4.859 -11.171 1.645 1.00 0.00 C ATOM 0 H THR A 26 -8.054 -8.823 1.492 1.00 0.00 H new ATOM 0 HA THR A 26 -5.351 -8.611 0.817 1.00 0.00 H new ATOM 0 HB THR A 26 -6.968 -11.147 1.327 1.00 0.00 H new ATOM 0 HG1 THR A 26 -6.468 -10.664 3.591 1.00 0.00 H new ATOM 0 HG21 THR A 26 -4.898 -11.987 2.367 1.00 0.00 H new ATOM 0 HG22 THR A 26 -4.654 -11.574 0.653 1.00 0.00 H new ATOM 0 HG23 THR A 26 -4.067 -10.477 1.925 1.00 0.00 H new ATOM 257 N SER A 27 -7.112 -9.751 -1.602 1.00 0.00 N ATOM 258 CA SER A 27 -7.077 -10.179 -3.002 1.00 0.00 C ATOM 259 C SER A 27 -5.841 -9.615 -3.721 1.00 0.00 C ATOM 260 O SER A 27 -5.760 -8.418 -4.014 1.00 0.00 O ATOM 261 CB SER A 27 -8.368 -9.743 -3.693 1.00 0.00 C ATOM 262 OG SER A 27 -9.497 -10.156 -2.936 1.00 0.00 O ATOM 0 H SER A 27 -8.025 -9.421 -1.291 1.00 0.00 H new ATOM 0 HA SER A 27 -7.002 -11.266 -3.043 1.00 0.00 H new ATOM 0 HB2 SER A 27 -8.377 -8.659 -3.811 1.00 0.00 H new ATOM 0 HB3 SER A 27 -8.416 -10.173 -4.694 1.00 0.00 H new ATOM 0 HG SER A 27 -10.317 -9.869 -3.389 1.00 0.00 H new ATOM 268 N ARG A 28 -4.900 -10.511 -4.009 1.00 0.00 N ATOM 269 CA ARG A 28 -3.538 -10.142 -4.401 1.00 0.00 C ATOM 270 C ARG A 28 -3.481 -9.500 -5.787 1.00 0.00 C ATOM 271 O ARG A 28 -2.607 -8.675 -6.059 1.00 0.00 O ATOM 272 CB ARG A 28 -2.650 -11.392 -4.376 1.00 0.00 C ATOM 273 CG ARG A 28 -1.163 -11.104 -4.191 1.00 0.00 C ATOM 274 CD ARG A 28 -0.880 -10.506 -2.817 1.00 0.00 C ATOM 275 NE ARG A 28 0.543 -10.549 -2.478 1.00 0.00 N ATOM 276 CZ ARG A 28 1.022 -10.458 -1.235 1.00 0.00 C ATOM 277 NH1 ARG A 28 0.193 -10.278 -0.210 1.00 0.00 N ATOM 278 NH2 ARG A 28 2.328 -10.546 -1.027 1.00 0.00 N ATOM 0 H ARG A 28 -5.059 -11.518 -3.978 1.00 0.00 H new ATOM 0 HA ARG A 28 -3.179 -9.401 -3.687 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -2.985 -12.045 -3.570 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -2.789 -11.940 -5.308 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -0.594 -12.026 -4.313 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -0.825 -10.416 -4.966 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -1.226 -9.473 -2.794 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -1.448 -11.049 -2.062 1.00 0.00 H new ATOM 0 HE ARG A 28 1.212 -10.655 -3.241 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -0.812 -10.209 -0.373 1.00 0.00 H new ATOM 0 HH12 ARG A 28 0.562 -10.209 0.738 1.00 0.00 H new ATOM 0 HH21 ARG A 28 2.962 -10.683 -1.814 1.00 0.00 H new ATOM 0 HH22 ARG A 28 2.699 -10.477 -0.079 1.00 0.00 H new ATOM 292 N VAL A 29 -4.401 -9.884 -6.663 1.00 0.00 N ATOM 293 CA VAL A 29 -4.377 -9.420 -8.050 1.00 0.00 C ATOM 294 C VAL A 29 -4.876 -7.977 -8.160 1.00 0.00 C ATOM 295 O VAL A 29 -4.593 -7.282 -9.139 1.00 0.00 O ATOM 296 CB VAL A 29 -5.221 -10.346 -8.967 1.00 0.00 C ATOM 297 CG1 VAL A 29 -5.128 -9.916 -10.431 1.00 0.00 C ATOM 298 CG2 VAL A 29 -4.783 -11.801 -8.803 1.00 0.00 C ATOM 0 H VAL A 29 -5.172 -10.514 -6.441 1.00 0.00 H new ATOM 0 HA VAL A 29 -3.340 -9.454 -8.384 1.00 0.00 H new ATOM 0 HB VAL A 29 -6.264 -10.259 -8.663 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -5.730 -10.585 -11.046 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -5.498 -8.896 -10.535 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -4.089 -9.960 -10.758 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -5.384 -12.437 -9.452 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -3.731 -11.897 -9.073 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -4.921 -12.108 -7.766 1.00 0.00 H new ATOM 308 N VAL A 30 -5.606 -7.526 -7.143 1.00 0.00 N ATOM 309 CA VAL A 30 -6.152 -6.170 -7.126 1.00 0.00 C ATOM 310 C VAL A 30 -5.291 -5.241 -6.270 1.00 0.00 C ATOM 311 O VAL A 30 -4.968 -4.125 -6.684 1.00 0.00 O ATOM 312 CB VAL A 30 -7.610 -6.156 -6.604 1.00 0.00 C ATOM 313 CG1 VAL A 30 -8.143 -4.728 -6.489 1.00 0.00 C ATOM 314 CG2 VAL A 30 -8.505 -6.992 -7.514 1.00 0.00 C ATOM 0 H VAL A 30 -5.834 -8.081 -6.318 1.00 0.00 H new ATOM 0 HA VAL A 30 -6.146 -5.809 -8.154 1.00 0.00 H new ATOM 0 HB VAL A 30 -7.617 -6.595 -5.606 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -9.168 -4.751 -6.120 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -7.521 -4.162 -5.796 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -8.121 -4.251 -7.469 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -9.527 -6.974 -7.136 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -8.484 -6.580 -8.523 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -8.144 -8.020 -7.534 1.00 0.00 H new ATOM 324 N ALA A 31 -4.928 -5.703 -5.077 1.00 0.00 N ATOM 325 CA ALA A 31 -4.100 -4.915 -4.171 1.00 0.00 C ATOM 326 C ALA A 31 -2.622 -5.171 -4.451 1.00 0.00 C ATOM 327 O ALA A 31 -2.126 -6.278 -4.241 1.00 0.00 O ATOM 328 CB ALA A 31 -4.440 -5.236 -2.718 1.00 0.00 C ATOM 0 H ALA A 31 -5.194 -6.619 -4.716 1.00 0.00 H new ATOM 0 HA ALA A 31 -4.305 -3.858 -4.341 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -3.812 -4.639 -2.057 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -5.488 -5.004 -2.530 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -4.263 -6.295 -2.528 1.00 0.00 H new ATOM 334 N HIS A 32 -1.931 -4.141 -4.936 1.00 0.00 N ATOM 335 CA HIS A 32 -0.516 -4.250 -5.283 1.00 0.00 C ATOM 336 C HIS A 32 0.313 -4.495 -4.023 1.00 0.00 C ATOM 337 O HIS A 32 0.070 -3.882 -2.979 1.00 0.00 O ATOM 338 CB HIS A 32 -0.038 -2.973 -6.000 1.00 0.00 C ATOM 339 CG HIS A 32 1.298 -3.111 -6.682 1.00 0.00 C ATOM 340 ND1 HIS A 32 1.460 -2.990 -8.047 1.00 0.00 N ATOM 341 CD2 HIS A 32 2.537 -3.346 -6.184 1.00 0.00 C ATOM 342 CE1 HIS A 32 2.732 -3.148 -8.356 1.00 0.00 C ATOM 343 NE2 HIS A 32 3.406 -3.365 -7.246 1.00 0.00 N ATOM 0 H HIS A 32 -2.331 -3.217 -5.098 1.00 0.00 H new ATOM 0 HA HIS A 32 -0.385 -5.094 -5.960 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -0.784 -2.685 -6.741 1.00 0.00 H new ATOM 0 HB3 HIS A 32 0.019 -2.162 -5.274 1.00 0.00 H new ATOM 0 HD2 HIS A 32 2.793 -3.491 -5.145 1.00 0.00 H new ATOM 0 HE1 HIS A 32 3.150 -3.106 -9.351 1.00 0.00 H new ATOM 0 HE2 HIS A 32 4.412 -3.522 -7.185 1.00 0.00 H new ATOM 352 N VAL A 33 1.289 -5.392 -4.120 1.00 0.00 N ATOM 353 CA VAL A 33 2.107 -5.764 -2.974 1.00 0.00 C ATOM 354 C VAL A 33 3.395 -4.938 -2.896 1.00 0.00 C ATOM 355 O VAL A 33 4.104 -4.763 -3.889 1.00 0.00 O ATOM 356 CB VAL A 33 2.461 -7.275 -3.001 1.00 0.00 C ATOM 357 CG1 VAL A 33 3.189 -7.650 -4.292 1.00 0.00 C ATOM 358 CG2 VAL A 33 3.290 -7.659 -1.776 1.00 0.00 C ATOM 0 H VAL A 33 1.532 -5.876 -4.984 1.00 0.00 H new ATOM 0 HA VAL A 33 1.510 -5.553 -2.087 1.00 0.00 H new ATOM 0 HB VAL A 33 1.528 -7.838 -2.971 1.00 0.00 H new ATOM 0 HG11 VAL A 33 3.424 -8.714 -4.281 1.00 0.00 H new ATOM 0 HG12 VAL A 33 2.551 -7.428 -5.147 1.00 0.00 H new ATOM 0 HG13 VAL A 33 4.112 -7.076 -4.369 1.00 0.00 H new ATOM 0 HG21 VAL A 33 3.527 -8.722 -1.816 1.00 0.00 H new ATOM 0 HG22 VAL A 33 4.214 -7.082 -1.767 1.00 0.00 H new ATOM 0 HG23 VAL A 33 2.721 -7.447 -0.871 1.00 0.00 H new ATOM 368 N LEU A 34 3.664 -4.409 -1.707 1.00 0.00 N ATOM 369 CA LEU A 34 4.944 -3.786 -1.394 1.00 0.00 C ATOM 370 C LEU A 34 5.955 -4.867 -1.031 1.00 0.00 C ATOM 371 O LEU A 34 5.587 -5.875 -0.424 1.00 0.00 O ATOM 372 CB LEU A 34 4.804 -2.809 -0.213 1.00 0.00 C ATOM 373 CG LEU A 34 4.097 -1.481 -0.518 1.00 0.00 C ATOM 374 CD1 LEU A 34 3.942 -0.650 0.752 1.00 0.00 C ATOM 375 CD2 LEU A 34 4.862 -0.694 -1.579 1.00 0.00 C ATOM 0 H LEU A 34 3.000 -4.400 -0.933 1.00 0.00 H new ATOM 0 HA LEU A 34 5.282 -3.231 -2.269 1.00 0.00 H new ATOM 0 HB2 LEU A 34 4.260 -3.312 0.586 1.00 0.00 H new ATOM 0 HB3 LEU A 34 5.800 -2.588 0.170 1.00 0.00 H new ATOM 0 HG LEU A 34 3.104 -1.706 -0.906 1.00 0.00 H new ATOM 0 HD11 LEU A 34 3.439 0.287 0.514 1.00 0.00 H new ATOM 0 HD12 LEU A 34 3.351 -1.205 1.480 1.00 0.00 H new ATOM 0 HD13 LEU A 34 4.926 -0.438 1.170 1.00 0.00 H new ATOM 0 HD21 LEU A 34 4.344 0.244 -1.780 1.00 0.00 H new ATOM 0 HD22 LEU A 34 5.869 -0.482 -1.219 1.00 0.00 H new ATOM 0 HD23 LEU A 34 4.920 -1.281 -2.496 1.00 0.00 H new ATOM 387 N PRO A 35 7.242 -4.670 -1.369 1.00 0.00 N ATOM 388 CA PRO A 35 8.306 -5.625 -1.026 1.00 0.00 C ATOM 389 C PRO A 35 8.368 -5.904 0.484 1.00 0.00 C ATOM 390 O PRO A 35 8.882 -6.938 0.917 1.00 0.00 O ATOM 391 CB PRO A 35 9.589 -4.927 -1.508 1.00 0.00 C ATOM 392 CG PRO A 35 9.135 -3.956 -2.547 1.00 0.00 C ATOM 393 CD PRO A 35 7.760 -3.511 -2.127 1.00 0.00 C ATOM 0 HA PRO A 35 8.146 -6.600 -1.487 1.00 0.00 H new ATOM 0 HB2 PRO A 35 10.094 -4.418 -0.687 1.00 0.00 H new ATOM 0 HB3 PRO A 35 10.297 -5.645 -1.922 1.00 0.00 H new ATOM 0 HG2 PRO A 35 9.816 -3.108 -2.613 1.00 0.00 H new ATOM 0 HG3 PRO A 35 9.110 -4.422 -3.532 1.00 0.00 H new ATOM 0 HD2 PRO A 35 7.799 -2.613 -1.511 1.00 0.00 H new ATOM 0 HD3 PRO A 35 7.132 -3.280 -2.987 1.00 0.00 H new ATOM 401 N CYS A 36 7.809 -4.984 1.273 1.00 0.00 N ATOM 402 CA CYS A 36 7.834 -5.075 2.737 1.00 0.00 C ATOM 403 C CYS A 36 6.575 -5.784 3.257 1.00 0.00 C ATOM 404 O CYS A 36 6.295 -5.781 4.456 1.00 0.00 O ATOM 405 CB CYS A 36 7.956 -3.665 3.331 1.00 0.00 C ATOM 406 SG CYS A 36 8.176 -3.582 5.140 1.00 0.00 S ATOM 0 H CYS A 36 7.328 -4.158 0.918 1.00 0.00 H new ATOM 0 HA CYS A 36 8.696 -5.666 3.047 1.00 0.00 H new ATOM 0 HB2 CYS A 36 8.800 -3.164 2.858 1.00 0.00 H new ATOM 0 HB3 CYS A 36 7.062 -3.101 3.066 1.00 0.00 H new ATOM 0 HG CYS A 36 7.060 -3.215 5.696 1.00 0.00 H new ATOM 411 N GLY A 37 5.807 -6.372 2.334 1.00 0.00 N ATOM 412 CA GLY A 37 4.696 -7.242 2.709 1.00 0.00 C ATOM 413 C GLY A 37 3.386 -6.513 2.962 1.00 0.00 C ATOM 414 O GLY A 37 2.481 -7.067 3.595 1.00 0.00 O ATOM 0 H GLY A 37 5.936 -6.260 1.328 1.00 0.00 H new ATOM 0 HA2 GLY A 37 4.542 -7.976 1.918 1.00 0.00 H new ATOM 0 HA3 GLY A 37 4.970 -7.794 3.608 1.00 0.00 H new ATOM 418 N HIS A 38 3.268 -5.277 2.482 1.00 0.00 N ATOM 419 CA HIS A 38 2.020 -4.512 2.633 1.00 0.00 C ATOM 420 C HIS A 38 1.241 -4.490 1.324 1.00 0.00 C ATOM 421 O HIS A 38 1.814 -4.688 0.262 1.00 0.00 O ATOM 422 CB HIS A 38 2.298 -3.077 3.067 1.00 0.00 C ATOM 423 CG HIS A 38 3.210 -2.966 4.235 1.00 0.00 C ATOM 424 ND1 HIS A 38 3.020 -3.611 5.434 1.00 0.00 N ATOM 425 CD2 HIS A 38 4.351 -2.261 4.365 1.00 0.00 C ATOM 426 CE1 HIS A 38 4.034 -3.281 6.237 1.00 0.00 C ATOM 427 NE2 HIS A 38 4.868 -2.462 5.631 1.00 0.00 N ATOM 0 H HIS A 38 4.011 -4.782 1.988 1.00 0.00 H new ATOM 0 HA HIS A 38 1.429 -5.008 3.403 1.00 0.00 H new ATOM 0 HB2 HIS A 38 2.730 -2.532 2.228 1.00 0.00 H new ATOM 0 HB3 HIS A 38 1.353 -2.592 3.310 1.00 0.00 H new ATOM 0 HD1 HIS A 38 2.244 -4.230 5.668 1.00 0.00 H new ATOM 0 HD2 HIS A 38 4.792 -1.638 3.601 1.00 0.00 H new ATOM 0 HE1 HIS A 38 4.154 -3.638 7.249 1.00 0.00 H new ATOM 435 N LEU A 39 -0.064 -4.261 1.408 1.00 0.00 N ATOM 436 CA LEU A 39 -0.909 -4.154 0.228 1.00 0.00 C ATOM 437 C LEU A 39 -1.455 -2.732 0.075 1.00 0.00 C ATOM 438 O LEU A 39 -1.808 -2.079 1.062 1.00 0.00 O ATOM 439 CB LEU A 39 -2.059 -5.159 0.329 1.00 0.00 C ATOM 440 CG LEU A 39 -1.649 -6.640 0.245 1.00 0.00 C ATOM 441 CD1 LEU A 39 -2.858 -7.554 0.440 1.00 0.00 C ATOM 442 CD2 LEU A 39 -0.964 -6.934 -1.089 1.00 0.00 C ATOM 0 H LEU A 39 -0.562 -4.145 2.290 1.00 0.00 H new ATOM 0 HA LEU A 39 -0.310 -4.380 -0.654 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -2.580 -4.996 1.273 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -2.772 -4.951 -0.469 1.00 0.00 H new ATOM 0 HG LEU A 39 -0.940 -6.840 1.049 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -2.541 -8.595 0.376 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -3.300 -7.369 1.419 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -3.596 -7.351 -0.336 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -0.682 -7.986 -1.129 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -1.649 -6.711 -1.907 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -0.072 -6.315 -1.184 1.00 0.00 H new ATOM 454 N LEU A 40 -1.493 -2.255 -1.166 1.00 0.00 N ATOM 455 CA LEU A 40 -2.054 -0.944 -1.504 1.00 0.00 C ATOM 456 C LEU A 40 -2.577 -0.961 -2.942 1.00 0.00 C ATOM 457 O LEU A 40 -2.174 -1.803 -3.742 1.00 0.00 O ATOM 458 CB LEU A 40 -1.013 0.188 -1.320 1.00 0.00 C ATOM 459 CG LEU A 40 0.471 -0.221 -1.375 1.00 0.00 C ATOM 460 CD1 LEU A 40 0.829 -0.835 -2.726 1.00 0.00 C ATOM 461 CD2 LEU A 40 1.362 0.986 -1.075 1.00 0.00 C ATOM 0 H LEU A 40 -1.134 -2.767 -1.972 1.00 0.00 H new ATOM 0 HA LEU A 40 -2.879 -0.742 -0.821 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -1.188 0.939 -2.090 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -1.198 0.668 -0.359 1.00 0.00 H new ATOM 0 HG LEU A 40 0.642 -0.982 -0.613 1.00 0.00 H new ATOM 0 HD11 LEU A 40 1.883 -1.113 -2.732 1.00 0.00 H new ATOM 0 HD12 LEU A 40 0.219 -1.722 -2.895 1.00 0.00 H new ATOM 0 HD13 LEU A 40 0.641 -0.109 -3.517 1.00 0.00 H new ATOM 0 HD21 LEU A 40 2.409 0.685 -1.117 1.00 0.00 H new ATOM 0 HD22 LEU A 40 1.179 1.766 -1.814 1.00 0.00 H new ATOM 0 HD23 LEU A 40 1.134 1.368 -0.080 1.00 0.00 H new ATOM 473 N HIS A 41 -3.475 -0.035 -3.265 1.00 0.00 N ATOM 474 CA HIS A 41 -4.037 0.049 -4.618 1.00 0.00 C ATOM 475 C HIS A 41 -3.001 0.578 -5.612 1.00 0.00 C ATOM 476 O HIS A 41 -1.947 1.087 -5.213 1.00 0.00 O ATOM 477 CB HIS A 41 -5.310 0.921 -4.660 1.00 0.00 C ATOM 478 CG HIS A 41 -5.612 1.646 -3.391 1.00 0.00 C ATOM 479 ND1 HIS A 41 -6.193 1.070 -2.291 1.00 0.00 N ATOM 480 CD2 HIS A 41 -5.353 2.919 -3.051 1.00 0.00 C ATOM 481 CE1 HIS A 41 -6.257 1.998 -1.333 1.00 0.00 C ATOM 482 NE2 HIS A 41 -5.752 3.147 -1.741 1.00 0.00 N ATOM 0 H HIS A 41 -3.831 0.666 -2.615 1.00 0.00 H new ATOM 0 HA HIS A 41 -4.316 -0.964 -4.909 1.00 0.00 H new ATOM 0 HB2 HIS A 41 -5.208 1.650 -5.464 1.00 0.00 H new ATOM 0 HB3 HIS A 41 -6.160 0.287 -4.911 1.00 0.00 H new ATOM 0 HD2 HIS A 41 -4.902 3.655 -3.700 1.00 0.00 H new ATOM 0 HE1 HIS A 41 -6.670 1.830 -0.349 1.00 0.00 H new ATOM 0 HE2 HIS A 41 -5.672 4.014 -1.210 1.00 0.00 H new ATOM 490 N ARG A 42 -3.342 0.470 -6.899 1.00 0.00 N ATOM 491 CA ARG A 42 -2.441 0.805 -8.010 1.00 0.00 C ATOM 492 C ARG A 42 -1.698 2.122 -7.769 1.00 0.00 C ATOM 493 O ARG A 42 -0.469 2.151 -7.675 1.00 0.00 O ATOM 494 CB ARG A 42 -3.238 0.917 -9.325 1.00 0.00 C ATOM 495 CG ARG A 42 -4.212 -0.232 -9.580 1.00 0.00 C ATOM 496 CD ARG A 42 -3.514 -1.583 -9.649 1.00 0.00 C ATOM 497 NE ARG A 42 -4.471 -2.676 -9.830 1.00 0.00 N ATOM 498 CZ ARG A 42 -4.132 -3.935 -10.108 1.00 0.00 C ATOM 499 NH1 ARG A 42 -2.855 -4.271 -10.240 1.00 0.00 N ATOM 500 NH2 ARG A 42 -5.073 -4.856 -10.258 1.00 0.00 N ATOM 0 H ARG A 42 -4.259 0.145 -7.204 1.00 0.00 H new ATOM 0 HA ARG A 42 -1.707 0.003 -8.079 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -3.796 1.853 -9.317 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -2.535 0.971 -10.157 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -4.960 -0.253 -8.787 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -4.743 -0.053 -10.515 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -2.801 -1.583 -10.473 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -2.944 -1.746 -8.734 1.00 0.00 H new ATOM 0 HE ARG A 42 -5.463 -2.460 -9.737 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -2.128 -3.565 -10.129 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -2.601 -5.236 -10.453 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -6.056 -4.601 -10.161 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -4.814 -5.819 -10.471 1.00 0.00 H new ATOM 514 N THR A 43 -2.462 3.202 -7.665 1.00 0.00 N ATOM 515 CA THR A 43 -1.911 4.546 -7.540 1.00 0.00 C ATOM 516 C THR A 43 -1.134 4.711 -6.232 1.00 0.00 C ATOM 517 O THR A 43 0.011 5.167 -6.229 1.00 0.00 O ATOM 518 CB THR A 43 -3.044 5.596 -7.602 1.00 0.00 C ATOM 519 OG1 THR A 43 -3.937 5.277 -8.683 1.00 0.00 O ATOM 520 CG2 THR A 43 -2.491 7.004 -7.792 1.00 0.00 C ATOM 0 H THR A 43 -3.482 3.171 -7.665 1.00 0.00 H new ATOM 0 HA THR A 43 -1.223 4.700 -8.371 1.00 0.00 H new ATOM 0 HB THR A 43 -3.582 5.570 -6.654 1.00 0.00 H new ATOM 0 HG1 THR A 43 -4.656 5.942 -8.721 1.00 0.00 H new ATOM 0 HG21 THR A 43 -3.315 7.716 -7.831 1.00 0.00 H new ATOM 0 HG22 THR A 43 -1.835 7.253 -6.958 1.00 0.00 H new ATOM 0 HG23 THR A 43 -1.927 7.051 -8.723 1.00 0.00 H new ATOM 528 N CYS A 44 -1.760 4.309 -5.129 1.00 0.00 N ATOM 529 CA CYS A 44 -1.187 4.478 -3.789 1.00 0.00 C ATOM 530 C CYS A 44 0.189 3.827 -3.667 1.00 0.00 C ATOM 531 O CYS A 44 1.009 4.251 -2.850 1.00 0.00 O ATOM 532 CB CYS A 44 -2.147 3.924 -2.731 1.00 0.00 C ATOM 533 SG CYS A 44 -2.888 5.196 -1.663 1.00 0.00 S ATOM 0 H CYS A 44 -2.675 3.858 -5.134 1.00 0.00 H new ATOM 0 HA CYS A 44 -1.050 5.546 -3.620 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -2.945 3.375 -3.231 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -1.610 3.209 -2.108 1.00 0.00 H new ATOM 0 HG CYS A 44 -2.923 6.330 -2.298 1.00 0.00 H new ATOM 538 N TYR A 45 0.434 2.796 -4.471 1.00 0.00 N ATOM 539 CA TYR A 45 1.753 2.174 -4.541 1.00 0.00 C ATOM 540 C TYR A 45 2.786 3.212 -4.940 1.00 0.00 C ATOM 541 O TYR A 45 3.809 3.394 -4.279 1.00 0.00 O ATOM 542 CB TYR A 45 1.742 1.038 -5.572 1.00 0.00 C ATOM 543 CG TYR A 45 3.109 0.420 -5.834 1.00 0.00 C ATOM 544 CD1 TYR A 45 3.828 -0.189 -4.813 1.00 0.00 C ATOM 545 CD2 TYR A 45 3.679 0.449 -7.103 1.00 0.00 C ATOM 546 CE1 TYR A 45 5.069 -0.750 -5.049 1.00 0.00 C ATOM 547 CE2 TYR A 45 4.919 -0.112 -7.345 1.00 0.00 C ATOM 548 CZ TYR A 45 5.609 -0.710 -6.314 1.00 0.00 C ATOM 549 OH TYR A 45 6.843 -1.274 -6.549 1.00 0.00 O ATOM 0 H TYR A 45 -0.264 2.373 -5.083 1.00 0.00 H new ATOM 0 HA TYR A 45 2.007 1.766 -3.562 1.00 0.00 H new ATOM 0 HB2 TYR A 45 1.063 0.258 -5.229 1.00 0.00 H new ATOM 0 HB3 TYR A 45 1.342 1.419 -6.512 1.00 0.00 H new ATOM 0 HD1 TYR A 45 3.410 -0.225 -3.818 1.00 0.00 H new ATOM 0 HD2 TYR A 45 3.143 0.919 -7.914 1.00 0.00 H new ATOM 0 HE1 TYR A 45 5.613 -1.219 -4.243 1.00 0.00 H new ATOM 0 HE2 TYR A 45 5.344 -0.082 -8.337 1.00 0.00 H new ATOM 0 HH TYR A 45 7.080 -1.162 -7.493 1.00 0.00 H new ATOM 559 N GLU A 46 2.474 3.907 -6.019 1.00 0.00 N ATOM 560 CA GLU A 46 3.364 4.889 -6.605 1.00 0.00 C ATOM 561 C GLU A 46 3.446 6.131 -5.727 1.00 0.00 C ATOM 562 O GLU A 46 4.518 6.704 -5.556 1.00 0.00 O ATOM 563 CB GLU A 46 2.849 5.236 -8.001 1.00 0.00 C ATOM 564 CG GLU A 46 2.713 4.012 -8.903 1.00 0.00 C ATOM 565 CD GLU A 46 4.050 3.457 -9.376 1.00 0.00 C ATOM 566 OE1 GLU A 46 5.028 4.231 -9.479 1.00 0.00 O ATOM 567 OE2 GLU A 46 4.125 2.242 -9.663 1.00 0.00 O ATOM 0 H GLU A 46 1.589 3.804 -6.516 1.00 0.00 H new ATOM 0 HA GLU A 46 4.371 4.479 -6.680 1.00 0.00 H new ATOM 0 HB2 GLU A 46 1.880 5.727 -7.914 1.00 0.00 H new ATOM 0 HB3 GLU A 46 3.528 5.951 -8.466 1.00 0.00 H new ATOM 0 HG2 GLU A 46 2.174 3.232 -8.365 1.00 0.00 H new ATOM 0 HG3 GLU A 46 2.110 4.275 -9.772 1.00 0.00 H new ATOM 574 N GLU A 47 2.306 6.527 -5.159 1.00 0.00 N ATOM 575 CA GLU A 47 2.247 7.689 -4.277 1.00 0.00 C ATOM 576 C GLU A 47 3.202 7.518 -3.097 1.00 0.00 C ATOM 577 O GLU A 47 4.102 8.336 -2.889 1.00 0.00 O ATOM 578 CB GLU A 47 0.822 7.901 -3.749 1.00 0.00 C ATOM 579 CG GLU A 47 -0.218 8.175 -4.829 1.00 0.00 C ATOM 580 CD GLU A 47 -1.596 8.437 -4.243 1.00 0.00 C ATOM 581 OE1 GLU A 47 -1.855 9.581 -3.810 1.00 0.00 O ATOM 582 OE2 GLU A 47 -2.415 7.494 -4.177 1.00 0.00 O ATOM 0 H GLU A 47 1.411 6.058 -5.296 1.00 0.00 H new ATOM 0 HA GLU A 47 2.545 8.562 -4.858 1.00 0.00 H new ATOM 0 HB2 GLU A 47 0.521 7.016 -3.188 1.00 0.00 H new ATOM 0 HB3 GLU A 47 0.828 8.736 -3.048 1.00 0.00 H new ATOM 0 HG2 GLU A 47 0.093 9.036 -5.421 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -0.269 7.323 -5.507 1.00 0.00 H new ATOM 589 N MET A 48 3.027 6.426 -2.353 1.00 0.00 N ATOM 590 CA MET A 48 3.826 6.176 -1.157 1.00 0.00 C ATOM 591 C MET A 48 5.294 6.018 -1.531 1.00 0.00 C ATOM 592 O MET A 48 6.179 6.585 -0.885 1.00 0.00 O ATOM 593 CB MET A 48 3.352 4.908 -0.432 1.00 0.00 C ATOM 594 CG MET A 48 4.002 4.712 0.938 1.00 0.00 C ATOM 595 SD MET A 48 4.112 2.980 1.431 1.00 0.00 S ATOM 596 CE MET A 48 5.378 2.410 0.296 1.00 0.00 C ATOM 0 H MET A 48 2.339 5.702 -2.559 1.00 0.00 H new ATOM 0 HA MET A 48 3.705 7.029 -0.490 1.00 0.00 H new ATOM 0 HB2 MET A 48 2.270 4.952 -0.309 1.00 0.00 H new ATOM 0 HB3 MET A 48 3.567 4.040 -1.055 1.00 0.00 H new ATOM 0 HG2 MET A 48 5.003 5.143 0.923 1.00 0.00 H new ATOM 0 HG3 MET A 48 3.430 5.260 1.686 1.00 0.00 H new ATOM 0 HE1 MET A 48 5.906 1.563 0.735 1.00 0.00 H new ATOM 0 HE2 MET A 48 4.915 2.103 -0.641 1.00 0.00 H new ATOM 0 HE3 MET A 48 6.085 3.217 0.104 1.00 0.00 H new ATOM 606 N LEU A 49 5.536 5.244 -2.585 1.00 0.00 N ATOM 607 CA LEU A 49 6.889 4.940 -3.032 1.00 0.00 C ATOM 608 C LEU A 49 7.590 6.201 -3.555 1.00 0.00 C ATOM 609 O LEU A 49 8.812 6.340 -3.435 1.00 0.00 O ATOM 610 CB LEU A 49 6.838 3.853 -4.117 1.00 0.00 C ATOM 611 CG LEU A 49 8.189 3.248 -4.522 1.00 0.00 C ATOM 612 CD1 LEU A 49 8.859 2.573 -3.326 1.00 0.00 C ATOM 613 CD2 LEU A 49 8.006 2.256 -5.668 1.00 0.00 C ATOM 0 H LEU A 49 4.804 4.813 -3.149 1.00 0.00 H new ATOM 0 HA LEU A 49 7.467 4.570 -2.185 1.00 0.00 H new ATOM 0 HB2 LEU A 49 6.191 3.048 -3.768 1.00 0.00 H new ATOM 0 HB3 LEU A 49 6.370 4.276 -5.006 1.00 0.00 H new ATOM 0 HG LEU A 49 8.838 4.054 -4.864 1.00 0.00 H new ATOM 0 HD11 LEU A 49 9.815 2.151 -3.635 1.00 0.00 H new ATOM 0 HD12 LEU A 49 9.025 3.309 -2.539 1.00 0.00 H new ATOM 0 HD13 LEU A 49 8.216 1.777 -2.950 1.00 0.00 H new ATOM 0 HD21 LEU A 49 8.973 1.836 -5.943 1.00 0.00 H new ATOM 0 HD22 LEU A 49 7.339 1.454 -5.352 1.00 0.00 H new ATOM 0 HD23 LEU A 49 7.575 2.769 -6.528 1.00 0.00 H new ATOM 625 N LYS A 50 6.809 7.120 -4.124 1.00 0.00 N ATOM 626 CA LYS A 50 7.343 8.384 -4.632 1.00 0.00 C ATOM 627 C LYS A 50 7.806 9.260 -3.475 1.00 0.00 C ATOM 628 O LYS A 50 8.922 9.791 -3.490 1.00 0.00 O ATOM 629 CB LYS A 50 6.287 9.124 -5.472 1.00 0.00 C ATOM 630 CG LYS A 50 6.794 10.418 -6.108 1.00 0.00 C ATOM 631 CD LYS A 50 5.759 11.043 -7.044 1.00 0.00 C ATOM 632 CE LYS A 50 4.526 11.547 -6.300 1.00 0.00 C ATOM 633 NZ LYS A 50 4.838 12.707 -5.422 1.00 0.00 N ATOM 0 H LYS A 50 5.802 7.012 -4.245 1.00 0.00 H new ATOM 0 HA LYS A 50 8.197 8.165 -5.273 1.00 0.00 H new ATOM 0 HB2 LYS A 50 5.933 8.459 -6.259 1.00 0.00 H new ATOM 0 HB3 LYS A 50 5.430 9.354 -4.839 1.00 0.00 H new ATOM 0 HG2 LYS A 50 7.050 11.131 -5.324 1.00 0.00 H new ATOM 0 HG3 LYS A 50 7.709 10.214 -6.664 1.00 0.00 H new ATOM 0 HD2 LYS A 50 6.217 11.871 -7.585 1.00 0.00 H new ATOM 0 HD3 LYS A 50 5.455 10.306 -7.787 1.00 0.00 H new ATOM 0 HE2 LYS A 50 3.760 11.834 -7.021 1.00 0.00 H new ATOM 0 HE3 LYS A 50 4.111 10.739 -5.698 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 4.118 13.446 -5.554 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 4.841 12.400 -4.428 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 5.774 13.088 -5.669 1.00 0.00 H new ATOM 647 N GLU A 51 6.950 9.395 -2.466 1.00 0.00 N ATOM 648 CA GLU A 51 7.273 10.179 -1.278 1.00 0.00 C ATOM 649 C GLU A 51 8.437 9.533 -0.523 1.00 0.00 C ATOM 650 O GLU A 51 9.291 10.222 0.037 1.00 0.00 O ATOM 651 CB GLU A 51 6.045 10.302 -0.367 1.00 0.00 C ATOM 652 CG GLU A 51 4.790 10.813 -1.070 1.00 0.00 C ATOM 653 CD GLU A 51 5.005 12.139 -1.778 1.00 0.00 C ATOM 654 OE1 GLU A 51 5.447 12.130 -2.944 1.00 0.00 O ATOM 655 OE2 GLU A 51 4.742 13.197 -1.172 1.00 0.00 O ATOM 0 H GLU A 51 6.023 8.969 -2.448 1.00 0.00 H new ATOM 0 HA GLU A 51 7.571 11.180 -1.589 1.00 0.00 H new ATOM 0 HB2 GLU A 51 5.831 9.326 0.069 1.00 0.00 H new ATOM 0 HB3 GLU A 51 6.285 10.974 0.457 1.00 0.00 H new ATOM 0 HG2 GLU A 51 4.458 10.070 -1.795 1.00 0.00 H new ATOM 0 HG3 GLU A 51 3.990 10.924 -0.338 1.00 0.00 H new ATOM 662 N GLY A 52 8.454 8.201 -0.522 1.00 0.00 N ATOM 663 CA GLY A 52 9.565 7.451 0.043 1.00 0.00 C ATOM 664 C GLY A 52 9.635 7.516 1.559 1.00 0.00 C ATOM 665 O GLY A 52 10.721 7.425 2.134 1.00 0.00 O ATOM 0 H GLY A 52 7.708 7.622 -0.908 1.00 0.00 H new ATOM 0 HA2 GLY A 52 9.482 6.408 -0.264 1.00 0.00 H new ATOM 0 HA3 GLY A 52 10.498 7.832 -0.372 1.00 0.00 H new ATOM 669 N TYR A 53 8.485 7.661 2.212 1.00 0.00 N ATOM 670 CA TYR A 53 8.435 7.696 3.676 1.00 0.00 C ATOM 671 C TYR A 53 8.274 6.287 4.243 1.00 0.00 C ATOM 672 O TYR A 53 8.023 5.334 3.499 1.00 0.00 O ATOM 673 CB TYR A 53 7.297 8.608 4.173 1.00 0.00 C ATOM 674 CG TYR A 53 5.909 8.225 3.682 1.00 0.00 C ATOM 675 CD1 TYR A 53 5.470 8.620 2.428 1.00 0.00 C ATOM 676 CD2 TYR A 53 5.035 7.490 4.477 1.00 0.00 C ATOM 677 CE1 TYR A 53 4.208 8.292 1.973 1.00 0.00 C ATOM 678 CE2 TYR A 53 3.767 7.160 4.030 1.00 0.00 C ATOM 679 CZ TYR A 53 3.360 7.564 2.776 1.00 0.00 C ATOM 680 OH TYR A 53 2.093 7.249 2.326 1.00 0.00 O ATOM 0 H TYR A 53 7.578 7.756 1.756 1.00 0.00 H new ATOM 0 HA TYR A 53 9.379 8.109 4.032 1.00 0.00 H new ATOM 0 HB2 TYR A 53 7.296 8.602 5.263 1.00 0.00 H new ATOM 0 HB3 TYR A 53 7.508 9.631 3.860 1.00 0.00 H new ATOM 0 HD1 TYR A 53 6.128 9.196 1.794 1.00 0.00 H new ATOM 0 HD2 TYR A 53 5.351 7.172 5.459 1.00 0.00 H new ATOM 0 HE1 TYR A 53 3.888 8.606 0.990 1.00 0.00 H new ATOM 0 HE2 TYR A 53 3.100 6.589 4.660 1.00 0.00 H new ATOM 0 HH TYR A 53 1.779 7.950 1.717 1.00 0.00 H new ATOM 690 N ARG A 54 8.426 6.163 5.559 1.00 0.00 N ATOM 691 CA ARG A 54 8.296 4.876 6.236 1.00 0.00 C ATOM 692 C ARG A 54 6.876 4.337 6.097 1.00 0.00 C ATOM 693 O ARG A 54 5.908 5.028 6.423 1.00 0.00 O ATOM 694 CB ARG A 54 8.664 5.010 7.719 1.00 0.00 C ATOM 695 CG ARG A 54 10.121 5.391 7.958 1.00 0.00 C ATOM 696 CD ARG A 54 10.406 5.637 9.435 1.00 0.00 C ATOM 697 NE ARG A 54 10.134 4.453 10.261 1.00 0.00 N ATOM 698 CZ ARG A 54 9.456 4.479 11.412 1.00 0.00 C ATOM 699 NH1 ARG A 54 8.875 5.601 11.819 1.00 0.00 N ATOM 700 NH2 ARG A 54 9.328 3.377 12.139 1.00 0.00 N ATOM 0 H ARG A 54 8.640 6.943 6.180 1.00 0.00 H new ATOM 0 HA ARG A 54 8.984 4.173 5.765 1.00 0.00 H new ATOM 0 HB2 ARG A 54 8.021 5.762 8.177 1.00 0.00 H new ATOM 0 HB3 ARG A 54 8.458 4.065 8.222 1.00 0.00 H new ATOM 0 HG2 ARG A 54 10.770 4.596 7.590 1.00 0.00 H new ATOM 0 HG3 ARG A 54 10.361 6.288 7.387 1.00 0.00 H new ATOM 0 HD2 ARG A 54 11.449 5.931 9.557 1.00 0.00 H new ATOM 0 HD3 ARG A 54 9.797 6.470 9.786 1.00 0.00 H new ATOM 0 HE ARG A 54 10.485 3.553 9.935 1.00 0.00 H new ATOM 0 HH11 ARG A 54 8.945 6.446 11.253 1.00 0.00 H new ATOM 0 HH12 ARG A 54 8.358 5.618 12.698 1.00 0.00 H new ATOM 0 HH21 ARG A 54 9.748 2.504 11.820 1.00 0.00 H new ATOM 0 HH22 ARG A 54 8.809 3.403 13.017 1.00 0.00 H new ATOM 714 N CYS A 55 6.765 3.112 5.599 1.00 0.00 N ATOM 715 CA CYS A 55 5.478 2.454 5.400 1.00 0.00 C ATOM 716 C CYS A 55 4.660 2.398 6.695 1.00 0.00 C ATOM 717 O CYS A 55 4.977 1.623 7.598 1.00 0.00 O ATOM 718 CB CYS A 55 5.697 1.037 4.858 1.00 0.00 C ATOM 719 SG CYS A 55 7.174 0.190 5.498 1.00 0.00 S ATOM 0 H CYS A 55 7.566 2.545 5.321 1.00 0.00 H new ATOM 0 HA CYS A 55 4.912 3.041 4.677 1.00 0.00 H new ATOM 0 HB2 CYS A 55 4.820 0.434 5.094 1.00 0.00 H new ATOM 0 HB3 CYS A 55 5.767 1.086 3.771 1.00 0.00 H new ATOM 0 HG CYS A 55 6.849 -0.527 6.532 1.00 0.00 H new ATOM 724 N PRO A 56 3.568 3.192 6.786 1.00 0.00 N ATOM 725 CA PRO A 56 2.735 3.269 7.998 1.00 0.00 C ATOM 726 C PRO A 56 2.018 1.951 8.297 1.00 0.00 C ATOM 727 O PRO A 56 1.564 1.717 9.418 1.00 0.00 O ATOM 728 CB PRO A 56 1.724 4.380 7.676 1.00 0.00 C ATOM 729 CG PRO A 56 1.669 4.423 6.186 1.00 0.00 C ATOM 730 CD PRO A 56 3.055 4.073 5.714 1.00 0.00 C ATOM 0 HA PRO A 56 3.331 3.472 8.888 1.00 0.00 H new ATOM 0 HB2 PRO A 56 0.745 4.160 8.102 1.00 0.00 H new ATOM 0 HB3 PRO A 56 2.043 5.337 8.088 1.00 0.00 H new ATOM 0 HG2 PRO A 56 0.935 3.715 5.801 1.00 0.00 H new ATOM 0 HG3 PRO A 56 1.374 5.412 5.834 1.00 0.00 H new ATOM 0 HD2 PRO A 56 3.035 3.564 4.750 1.00 0.00 H new ATOM 0 HD3 PRO A 56 3.675 4.961 5.593 1.00 0.00 H new ATOM 738 N LEU A 57 1.939 1.078 7.292 1.00 0.00 N ATOM 739 CA LEU A 57 1.277 -0.212 7.454 1.00 0.00 C ATOM 740 C LEU A 57 2.126 -1.146 8.315 1.00 0.00 C ATOM 741 O LEU A 57 1.673 -2.220 8.701 1.00 0.00 O ATOM 742 CB LEU A 57 0.976 -0.866 6.090 1.00 0.00 C ATOM 743 CG LEU A 57 0.066 -0.053 5.144 1.00 0.00 C ATOM 744 CD1 LEU A 57 0.860 1.000 4.372 1.00 0.00 C ATOM 745 CD2 LEU A 57 -0.692 -0.970 4.184 1.00 0.00 C ATOM 0 H LEU A 57 2.324 1.242 6.362 1.00 0.00 H new ATOM 0 HA LEU A 57 0.327 -0.036 7.958 1.00 0.00 H new ATOM 0 HB2 LEU A 57 1.922 -1.054 5.582 1.00 0.00 H new ATOM 0 HB3 LEU A 57 0.511 -1.836 6.267 1.00 0.00 H new ATOM 0 HG LEU A 57 -0.664 0.468 5.764 1.00 0.00 H new ATOM 0 HD11 LEU A 57 0.188 1.554 3.716 1.00 0.00 H new ATOM 0 HD12 LEU A 57 1.330 1.688 5.074 1.00 0.00 H new ATOM 0 HD13 LEU A 57 1.629 0.510 3.774 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -1.325 -0.369 3.530 1.00 0.00 H new ATOM 0 HD22 LEU A 57 0.020 -1.534 3.582 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -1.313 -1.661 4.755 1.00 0.00 H new ATOM 757 N CYS A 58 3.357 -0.723 8.616 1.00 0.00 N ATOM 758 CA CYS A 58 4.257 -1.500 9.474 1.00 0.00 C ATOM 759 C CYS A 58 3.786 -1.453 10.929 1.00 0.00 C ATOM 760 O CYS A 58 4.095 -2.344 11.722 1.00 0.00 O ATOM 761 CB CYS A 58 5.702 -0.982 9.350 1.00 0.00 C ATOM 762 SG CYS A 58 6.834 -2.153 8.543 1.00 0.00 S ATOM 0 H CYS A 58 3.754 0.154 8.278 1.00 0.00 H new ATOM 0 HA CYS A 58 4.238 -2.539 9.144 1.00 0.00 H new ATOM 0 HB2 CYS A 58 5.697 -0.049 8.786 1.00 0.00 H new ATOM 0 HB3 CYS A 58 6.082 -0.751 10.345 1.00 0.00 H new ATOM 0 HG CYS A 58 6.350 -2.498 7.387 1.00 0.00 H new