USER MOD reduce.3.24.130724 H: found=0, std=0, add=370, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 371 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 43 THR OG1 : rot -170:sc= 0.968 USER MOD Set 1.2: A 46 THR OG1 : rot 123:sc= 1.18 USER MOD Set 2.1: A 26 TYR OH : rot 165:sc= 0.158 USER MOD Set 2.2: A 35 SER OG : rot 157:sc= 0.161 USER MOD Set 3.1: A 23 GLN :FLIP amide:sc= 0.0725 X(o=-0.12,f=0.15) USER MOD Set 3.2: A 29 GLN : amide:sc= 0.0792 X(o=0.15,f=0) USER MOD Set 4.1: A 18 MET CE :methyl -169:sc= -0.736 (180deg=-1.41!) USER MOD Set 4.2: A 39 LYS NZ :NH3+ -125:sc= -0.0912 (180deg=0.00888) USER MOD Single : A 13 GLN : amide:sc= -0.145 K(o=-0.15,f=-1.2) USER MOD Single : A 22 SER OG : rot 81:sc= 0.253 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot 160:sc= -0.885 USER MOD Single : A 34 CYS SG : rot 73:sc= 0.407 USER MOD Single : A 42 CYS SG : rot 180:sc=7.67e-05 USER MOD Single : A 53 GLN :FLIP amide:sc= -0.0629 F(o=-0.81,f=-0.063) USER MOD Single : A 54 HIS : no HE2:sc= -0.368 K(o=-0.37,f=-5.3!) USER MOD ----------------------------------------------------------------- ATOM 153 N GLU A 10 9.104 -5.115 13.960 1.00 0.00 N ATOM 154 CA GLU A 10 9.505 -3.895 14.644 1.00 0.00 C ATOM 155 C GLU A 10 10.989 -3.933 14.999 1.00 0.00 C ATOM 156 O GLU A 10 11.647 -2.895 15.046 1.00 0.00 O ATOM 157 CB GLU A 10 8.678 -3.712 15.916 1.00 0.00 C ATOM 158 CG GLU A 10 7.182 -3.849 15.692 1.00 0.00 C ATOM 159 CD GLU A 10 6.376 -3.500 16.921 1.00 0.00 C ATOM 160 OE1 GLU A 10 6.206 -4.374 17.797 1.00 0.00 O ATOM 161 OE2 GLU A 10 5.914 -2.345 17.020 1.00 0.00 O ATOM 0 HA GLU A 10 9.329 -3.055 13.972 1.00 0.00 H new ATOM 0 HB2 GLU A 10 8.995 -4.448 16.655 1.00 0.00 H new ATOM 0 HB3 GLU A 10 8.886 -2.728 16.336 1.00 0.00 H new ATOM 0 HG2 GLU A 10 6.881 -3.201 14.869 1.00 0.00 H new ATOM 0 HG3 GLU A 10 6.956 -4.872 15.392 1.00 0.00 H new ATOM 168 N VAL A 11 11.512 -5.133 15.230 1.00 0.00 N ATOM 169 CA VAL A 11 12.900 -5.299 15.646 1.00 0.00 C ATOM 170 C VAL A 11 13.859 -4.764 14.590 1.00 0.00 C ATOM 171 O VAL A 11 14.726 -3.950 14.893 1.00 0.00 O ATOM 172 CB VAL A 11 13.237 -6.777 15.942 1.00 0.00 C ATOM 173 CG1 VAL A 11 14.703 -6.938 16.321 1.00 0.00 C ATOM 174 CG2 VAL A 11 12.339 -7.318 17.046 1.00 0.00 C ATOM 0 H VAL A 11 10.994 -6.007 15.136 1.00 0.00 H new ATOM 0 HA VAL A 11 13.021 -4.725 16.564 1.00 0.00 H new ATOM 0 HB VAL A 11 13.057 -7.352 15.034 1.00 0.00 H new ATOM 0 HG11 VAL A 11 14.913 -7.988 16.524 1.00 0.00 H new ATOM 0 HG12 VAL A 11 15.331 -6.595 15.499 1.00 0.00 H new ATOM 0 HG13 VAL A 11 14.916 -6.347 17.212 1.00 0.00 H new ATOM 0 HG21 VAL A 11 12.590 -8.360 17.241 1.00 0.00 H new ATOM 0 HG22 VAL A 11 12.486 -6.733 17.954 1.00 0.00 H new ATOM 0 HG23 VAL A 11 11.297 -7.248 16.734 1.00 0.00 H new ATOM 184 N ARG A 12 13.685 -5.200 13.347 1.00 0.00 N ATOM 185 CA ARG A 12 14.568 -4.773 12.266 1.00 0.00 C ATOM 186 C ARG A 12 14.393 -3.285 11.983 1.00 0.00 C ATOM 187 O ARG A 12 15.347 -2.591 11.629 1.00 0.00 O ATOM 188 CB ARG A 12 14.302 -5.575 10.990 1.00 0.00 C ATOM 189 CG ARG A 12 14.396 -7.081 11.175 1.00 0.00 C ATOM 190 CD ARG A 12 14.344 -7.818 9.847 1.00 0.00 C ATOM 191 NE ARG A 12 13.199 -7.418 9.032 1.00 0.00 N ATOM 192 CZ ARG A 12 12.064 -8.111 8.953 1.00 0.00 C ATOM 193 NH1 ARG A 12 11.903 -9.207 9.680 1.00 0.00 N ATOM 194 NH2 ARG A 12 11.088 -7.714 8.149 1.00 0.00 N ATOM 0 H ARG A 12 12.947 -5.844 13.064 1.00 0.00 H new ATOM 0 HA ARG A 12 15.594 -4.956 12.586 1.00 0.00 H new ATOM 0 HB2 ARG A 12 13.308 -5.326 10.618 1.00 0.00 H new ATOM 0 HB3 ARG A 12 15.015 -5.268 10.225 1.00 0.00 H new ATOM 0 HG2 ARG A 12 15.324 -7.326 11.691 1.00 0.00 H new ATOM 0 HG3 ARG A 12 13.579 -7.421 11.811 1.00 0.00 H new ATOM 0 HD2 ARG A 12 15.264 -7.629 9.294 1.00 0.00 H new ATOM 0 HD3 ARG A 12 14.298 -8.891 10.032 1.00 0.00 H new ATOM 0 HE ARG A 12 13.273 -6.556 8.491 1.00 0.00 H new ATOM 0 HH11 ARG A 12 12.649 -9.521 10.301 1.00 0.00 H new ATOM 0 HH12 ARG A 12 11.033 -9.737 9.619 1.00 0.00 H new ATOM 0 HH21 ARG A 12 11.203 -6.872 7.585 1.00 0.00 H new ATOM 0 HH22 ARG A 12 10.222 -8.250 8.094 1.00 0.00 H new ATOM 208 N GLN A 13 13.170 -2.802 12.153 1.00 0.00 N ATOM 209 CA GLN A 13 12.858 -1.401 11.907 1.00 0.00 C ATOM 210 C GLN A 13 13.588 -0.521 12.924 1.00 0.00 C ATOM 211 O GLN A 13 14.319 0.401 12.553 1.00 0.00 O ATOM 212 CB GLN A 13 11.339 -1.189 11.991 1.00 0.00 C ATOM 213 CG GLN A 13 10.824 -0.016 11.167 1.00 0.00 C ATOM 214 CD GLN A 13 11.155 1.341 11.757 1.00 0.00 C ATOM 215 OE1 GLN A 13 11.245 1.506 12.976 1.00 0.00 O ATOM 216 NE2 GLN A 13 11.334 2.325 10.894 1.00 0.00 N ATOM 0 H GLN A 13 12.375 -3.362 12.461 1.00 0.00 H new ATOM 0 HA GLN A 13 13.193 -1.121 10.908 1.00 0.00 H new ATOM 0 HB2 GLN A 13 10.838 -2.099 11.660 1.00 0.00 H new ATOM 0 HB3 GLN A 13 11.062 -1.035 13.034 1.00 0.00 H new ATOM 0 HG2 GLN A 13 11.244 -0.077 10.163 1.00 0.00 H new ATOM 0 HG3 GLN A 13 9.742 -0.103 11.065 1.00 0.00 H new ATOM 0 HE21 GLN A 13 11.251 2.147 9.893 1.00 0.00 H new ATOM 0 HE22 GLN A 13 11.556 3.263 11.229 1.00 0.00 H new ATOM 225 N ARG A 14 13.409 -0.835 14.204 1.00 0.00 N ATOM 226 CA ARG A 14 14.015 -0.057 15.280 1.00 0.00 C ATOM 227 C ARG A 14 15.532 -0.241 15.294 1.00 0.00 C ATOM 228 O ARG A 14 16.267 0.651 15.716 1.00 0.00 O ATOM 229 CB ARG A 14 13.425 -0.462 16.637 1.00 0.00 C ATOM 230 CG ARG A 14 11.911 -0.327 16.716 1.00 0.00 C ATOM 231 CD ARG A 14 11.376 -0.775 18.069 1.00 0.00 C ATOM 232 NE ARG A 14 9.919 -0.917 18.067 1.00 0.00 N ATOM 233 CZ ARG A 14 9.208 -1.319 19.124 1.00 0.00 C ATOM 234 NH1 ARG A 14 9.800 -1.512 20.298 1.00 0.00 N ATOM 235 NH2 ARG A 14 7.896 -1.496 19.010 1.00 0.00 N ATOM 0 H ARG A 14 12.848 -1.625 14.522 1.00 0.00 H new ATOM 0 HA ARG A 14 13.794 0.995 15.101 1.00 0.00 H new ATOM 0 HB2 ARG A 14 13.699 -1.496 16.847 1.00 0.00 H new ATOM 0 HB3 ARG A 14 13.876 0.152 17.416 1.00 0.00 H new ATOM 0 HG2 ARG A 14 11.628 0.711 16.538 1.00 0.00 H new ATOM 0 HG3 ARG A 14 11.451 -0.922 15.927 1.00 0.00 H new ATOM 0 HD2 ARG A 14 11.832 -1.727 18.341 1.00 0.00 H new ATOM 0 HD3 ARG A 14 11.668 -0.052 18.831 1.00 0.00 H new ATOM 0 HE ARG A 14 9.417 -0.696 17.207 1.00 0.00 H new ATOM 0 HH11 ARG A 14 10.803 -1.353 20.396 1.00 0.00 H new ATOM 0 HH12 ARG A 14 9.252 -1.819 21.101 1.00 0.00 H new ATOM 0 HH21 ARG A 14 7.434 -1.325 18.117 1.00 0.00 H new ATOM 0 HH22 ARG A 14 7.351 -1.803 19.816 1.00 0.00 H new ATOM 249 N ALA A 15 15.990 -1.398 14.825 1.00 0.00 N ATOM 250 CA ALA A 15 17.417 -1.683 14.744 1.00 0.00 C ATOM 251 C ALA A 15 18.115 -0.695 13.823 1.00 0.00 C ATOM 252 O ALA A 15 19.059 -0.016 14.226 1.00 0.00 O ATOM 253 CB ALA A 15 17.653 -3.109 14.268 1.00 0.00 C ATOM 0 H ALA A 15 15.391 -2.155 14.495 1.00 0.00 H new ATOM 0 HA ALA A 15 17.840 -1.577 15.743 1.00 0.00 H new ATOM 0 HB1 ALA A 15 18.724 -3.302 14.214 1.00 0.00 H new ATOM 0 HB2 ALA A 15 17.193 -3.807 14.968 1.00 0.00 H new ATOM 0 HB3 ALA A 15 17.211 -3.241 13.281 1.00 0.00 H new ATOM 259 N VAL A 16 17.627 -0.598 12.593 1.00 0.00 N ATOM 260 CA VAL A 16 18.211 0.309 11.611 1.00 0.00 C ATOM 261 C VAL A 16 18.080 1.756 12.080 1.00 0.00 C ATOM 262 O VAL A 16 18.973 2.574 11.865 1.00 0.00 O ATOM 263 CB VAL A 16 17.554 0.144 10.224 1.00 0.00 C ATOM 264 CG1 VAL A 16 18.195 1.072 9.202 1.00 0.00 C ATOM 265 CG2 VAL A 16 17.649 -1.301 9.762 1.00 0.00 C ATOM 0 H VAL A 16 16.830 -1.135 12.251 1.00 0.00 H new ATOM 0 HA VAL A 16 19.267 0.055 11.516 1.00 0.00 H new ATOM 0 HB VAL A 16 16.502 0.415 10.313 1.00 0.00 H new ATOM 0 HG11 VAL A 16 17.713 0.935 8.234 1.00 0.00 H new ATOM 0 HG12 VAL A 16 18.075 2.106 9.524 1.00 0.00 H new ATOM 0 HG13 VAL A 16 19.256 0.840 9.115 1.00 0.00 H new ATOM 0 HG21 VAL A 16 17.181 -1.401 8.783 1.00 0.00 H new ATOM 0 HG22 VAL A 16 18.697 -1.594 9.695 1.00 0.00 H new ATOM 0 HG23 VAL A 16 17.137 -1.946 10.476 1.00 0.00 H new ATOM 275 N ARG A 17 16.965 2.057 12.735 1.00 0.00 N ATOM 276 CA ARG A 17 16.757 3.368 13.342 1.00 0.00 C ATOM 277 C ARG A 17 17.878 3.695 14.320 1.00 0.00 C ATOM 278 O ARG A 17 18.516 4.743 14.224 1.00 0.00 O ATOM 279 CB ARG A 17 15.413 3.399 14.068 1.00 0.00 C ATOM 280 CG ARG A 17 14.227 3.627 13.148 1.00 0.00 C ATOM 281 CD ARG A 17 14.149 5.081 12.715 1.00 0.00 C ATOM 282 NE ARG A 17 13.949 5.976 13.853 1.00 0.00 N ATOM 283 CZ ARG A 17 12.761 6.444 14.229 1.00 0.00 C ATOM 284 NH1 ARG A 17 11.670 6.146 13.534 1.00 0.00 N ATOM 285 NH2 ARG A 17 12.664 7.219 15.295 1.00 0.00 N ATOM 0 H ARG A 17 16.188 1.409 12.860 1.00 0.00 H new ATOM 0 HA ARG A 17 16.758 4.117 12.550 1.00 0.00 H new ATOM 0 HB2 ARG A 17 15.275 2.457 14.598 1.00 0.00 H new ATOM 0 HB3 ARG A 17 15.435 4.187 14.820 1.00 0.00 H new ATOM 0 HG2 ARG A 17 14.314 2.986 12.271 1.00 0.00 H new ATOM 0 HG3 ARG A 17 13.306 3.345 13.659 1.00 0.00 H new ATOM 0 HD2 ARG A 17 15.066 5.355 12.194 1.00 0.00 H new ATOM 0 HD3 ARG A 17 13.330 5.206 12.006 1.00 0.00 H new ATOM 0 HE ARG A 17 14.768 6.259 14.391 1.00 0.00 H new ATOM 0 HH11 ARG A 17 11.739 5.555 12.706 1.00 0.00 H new ATOM 0 HH12 ARG A 17 10.763 6.508 13.828 1.00 0.00 H new ATOM 0 HH21 ARG A 17 13.499 7.458 15.829 1.00 0.00 H new ATOM 0 HH22 ARG A 17 11.754 7.578 15.583 1.00 0.00 H new ATOM 299 N MET A 18 18.118 2.777 15.244 1.00 0.00 N ATOM 300 CA MET A 18 19.158 2.943 16.252 1.00 0.00 C ATOM 301 C MET A 18 20.529 3.053 15.588 1.00 0.00 C ATOM 302 O MET A 18 21.395 3.812 16.040 1.00 0.00 O ATOM 303 CB MET A 18 19.118 1.760 17.223 1.00 0.00 C ATOM 304 CG MET A 18 20.008 1.920 18.445 1.00 0.00 C ATOM 305 SD MET A 18 19.750 0.605 19.657 1.00 0.00 S ATOM 306 CE MET A 18 17.997 0.791 19.977 1.00 0.00 C ATOM 0 H MET A 18 17.602 1.900 15.318 1.00 0.00 H new ATOM 0 HA MET A 18 18.979 3.863 16.808 1.00 0.00 H new ATOM 0 HB2 MET A 18 18.090 1.612 17.554 1.00 0.00 H new ATOM 0 HB3 MET A 18 19.414 0.857 16.689 1.00 0.00 H new ATOM 0 HG2 MET A 18 21.052 1.924 18.133 1.00 0.00 H new ATOM 0 HG3 MET A 18 19.811 2.885 18.912 1.00 0.00 H new ATOM 0 HE1 MET A 18 17.719 0.188 20.842 1.00 0.00 H new ATOM 0 HE2 MET A 18 17.773 1.839 20.178 1.00 0.00 H new ATOM 0 HE3 MET A 18 17.431 0.459 19.106 1.00 0.00 H new ATOM 316 N VAL A 19 20.713 2.294 14.508 1.00 0.00 N ATOM 317 CA VAL A 19 21.941 2.354 13.725 1.00 0.00 C ATOM 318 C VAL A 19 22.147 3.748 13.146 1.00 0.00 C ATOM 319 O VAL A 19 23.226 4.313 13.261 1.00 0.00 O ATOM 320 CB VAL A 19 21.948 1.313 12.579 1.00 0.00 C ATOM 321 CG1 VAL A 19 23.162 1.503 11.680 1.00 0.00 C ATOM 322 CG2 VAL A 19 21.924 -0.102 13.136 1.00 0.00 C ATOM 0 H VAL A 19 20.023 1.629 14.157 1.00 0.00 H new ATOM 0 HA VAL A 19 22.760 2.119 14.405 1.00 0.00 H new ATOM 0 HB VAL A 19 21.049 1.467 11.982 1.00 0.00 H new ATOM 0 HG11 VAL A 19 23.144 0.760 10.883 1.00 0.00 H new ATOM 0 HG12 VAL A 19 23.140 2.502 11.245 1.00 0.00 H new ATOM 0 HG13 VAL A 19 24.072 1.383 12.268 1.00 0.00 H new ATOM 0 HG21 VAL A 19 21.929 -0.817 12.313 1.00 0.00 H new ATOM 0 HG22 VAL A 19 22.802 -0.262 13.761 1.00 0.00 H new ATOM 0 HG23 VAL A 19 21.023 -0.243 13.733 1.00 0.00 H new ATOM 332 N LEU A 20 21.104 4.304 12.543 1.00 0.00 N ATOM 333 CA LEU A 20 21.183 5.634 11.947 1.00 0.00 C ATOM 334 C LEU A 20 21.490 6.695 13.001 1.00 0.00 C ATOM 335 O LEU A 20 22.337 7.571 12.788 1.00 0.00 O ATOM 336 CB LEU A 20 19.876 5.973 11.230 1.00 0.00 C ATOM 337 CG LEU A 20 19.536 5.076 10.036 1.00 0.00 C ATOM 338 CD1 LEU A 20 18.198 5.470 9.431 1.00 0.00 C ATOM 339 CD2 LEU A 20 20.635 5.150 8.985 1.00 0.00 C ATOM 0 H LEU A 20 20.192 3.855 12.453 1.00 0.00 H new ATOM 0 HA LEU A 20 21.997 5.628 11.223 1.00 0.00 H new ATOM 0 HB2 LEU A 20 19.060 5.917 11.950 1.00 0.00 H new ATOM 0 HB3 LEU A 20 19.926 7.006 10.885 1.00 0.00 H new ATOM 0 HG LEU A 20 19.463 4.048 10.391 1.00 0.00 H new ATOM 0 HD11 LEU A 20 17.976 4.820 8.584 1.00 0.00 H new ATOM 0 HD12 LEU A 20 17.415 5.368 10.182 1.00 0.00 H new ATOM 0 HD13 LEU A 20 18.243 6.505 9.092 1.00 0.00 H new ATOM 0 HD21 LEU A 20 20.378 4.507 8.143 1.00 0.00 H new ATOM 0 HD22 LEU A 20 20.738 6.178 8.638 1.00 0.00 H new ATOM 0 HD23 LEU A 20 21.578 4.818 9.420 1.00 0.00 H new ATOM 351 N GLU A 21 20.818 6.601 14.143 1.00 0.00 N ATOM 352 CA GLU A 21 21.028 7.546 15.234 1.00 0.00 C ATOM 353 C GLU A 21 22.474 7.505 15.717 1.00 0.00 C ATOM 354 O GLU A 21 23.096 8.542 15.947 1.00 0.00 O ATOM 355 CB GLU A 21 20.078 7.239 16.390 1.00 0.00 C ATOM 356 CG GLU A 21 18.612 7.425 16.039 1.00 0.00 C ATOM 357 CD GLU A 21 17.698 7.130 17.206 1.00 0.00 C ATOM 358 OE1 GLU A 21 17.492 8.031 18.044 1.00 0.00 O ATOM 359 OE2 GLU A 21 17.178 6.000 17.293 1.00 0.00 O ATOM 0 H GLU A 21 20.123 5.880 14.337 1.00 0.00 H new ATOM 0 HA GLU A 21 20.819 8.549 14.861 1.00 0.00 H new ATOM 0 HB2 GLU A 21 20.237 6.211 16.717 1.00 0.00 H new ATOM 0 HB3 GLU A 21 20.326 7.884 17.233 1.00 0.00 H new ATOM 0 HG2 GLU A 21 18.449 8.449 15.703 1.00 0.00 H new ATOM 0 HG3 GLU A 21 18.355 6.771 15.205 1.00 0.00 H new ATOM 366 N SER A 22 23.014 6.303 15.845 1.00 0.00 N ATOM 367 CA SER A 22 24.384 6.134 16.299 1.00 0.00 C ATOM 368 C SER A 22 25.371 6.404 15.163 1.00 0.00 C ATOM 369 O SER A 22 26.535 6.706 15.403 1.00 0.00 O ATOM 370 CB SER A 22 24.582 4.726 16.860 1.00 0.00 C ATOM 371 OG SER A 22 23.685 4.474 17.928 1.00 0.00 O ATOM 0 H SER A 22 22.525 5.432 15.641 1.00 0.00 H new ATOM 0 HA SER A 22 24.577 6.857 17.091 1.00 0.00 H new ATOM 0 HB2 SER A 22 24.428 3.991 16.070 1.00 0.00 H new ATOM 0 HB3 SER A 22 25.609 4.610 17.208 1.00 0.00 H new ATOM 0 HG SER A 22 22.809 4.224 17.567 1.00 0.00 H new ATOM 377 N GLN A 23 24.896 6.307 13.927 1.00 0.00 N ATOM 378 CA GLN A 23 25.736 6.538 12.753 1.00 0.00 C ATOM 379 C GLN A 23 26.123 8.007 12.661 1.00 0.00 C ATOM 380 O GLN A 23 27.196 8.350 12.172 1.00 0.00 O ATOM 381 CB GLN A 23 25.001 6.113 11.477 1.00 0.00 C ATOM 382 CG GLN A 23 25.876 6.102 10.234 1.00 0.00 C ATOM 383 CD GLN A 23 25.088 5.802 8.976 1.00 0.00 C ATOM 384 OE1 GLN A 23 24.936 4.525 8.664 1.00 0.00 O flip ATOM 385 NE2 GLN A 23 24.610 6.707 8.297 1.00 0.00 N flip ATOM 0 H GLN A 23 23.928 6.069 13.709 1.00 0.00 H new ATOM 0 HA GLN A 23 26.641 5.939 12.855 1.00 0.00 H new ATOM 0 HB2 GLN A 23 24.585 5.116 11.625 1.00 0.00 H new ATOM 0 HB3 GLN A 23 24.161 6.788 11.312 1.00 0.00 H new ATOM 0 HG2 GLN A 23 26.367 7.070 10.130 1.00 0.00 H new ATOM 0 HG3 GLN A 23 26.663 5.357 10.353 1.00 0.00 H new ATOM 0 HE21 GLN A 23 24.750 7.679 8.572 1.00 0.00 H new ATOM 0 HE22 GLN A 23 24.073 6.486 7.458 1.00 0.00 H new ATOM 394 N GLY A 24 25.234 8.874 13.130 1.00 0.00 N ATOM 395 CA GLY A 24 25.534 10.292 13.172 1.00 0.00 C ATOM 396 C GLY A 24 26.582 10.628 14.221 1.00 0.00 C ATOM 397 O GLY A 24 27.180 11.706 14.196 1.00 0.00 O ATOM 0 H GLY A 24 24.311 8.620 13.482 1.00 0.00 H new ATOM 0 HA2 GLY A 24 25.886 10.616 12.193 1.00 0.00 H new ATOM 0 HA3 GLY A 24 24.621 10.849 13.382 1.00 0.00 H new ATOM 401 N GLU A 25 26.812 9.694 15.137 1.00 0.00 N ATOM 402 CA GLU A 25 27.774 9.890 16.210 1.00 0.00 C ATOM 403 C GLU A 25 29.081 9.171 15.891 1.00 0.00 C ATOM 404 O GLU A 25 30.164 9.743 16.013 1.00 0.00 O ATOM 405 CB GLU A 25 27.194 9.380 17.527 1.00 0.00 C ATOM 406 CG GLU A 25 28.022 9.749 18.740 1.00 0.00 C ATOM 407 CD GLU A 25 27.401 9.253 20.025 1.00 0.00 C ATOM 408 OE1 GLU A 25 26.420 9.872 20.495 1.00 0.00 O ATOM 409 OE2 GLU A 25 27.892 8.249 20.574 1.00 0.00 O ATOM 0 H GLU A 25 26.341 8.789 15.156 1.00 0.00 H new ATOM 0 HA GLU A 25 27.983 10.955 16.306 1.00 0.00 H new ATOM 0 HB2 GLU A 25 26.188 9.780 17.650 1.00 0.00 H new ATOM 0 HB3 GLU A 25 27.102 8.295 17.477 1.00 0.00 H new ATOM 0 HG2 GLU A 25 29.023 9.330 18.636 1.00 0.00 H new ATOM 0 HG3 GLU A 25 28.133 10.832 18.786 1.00 0.00 H new ATOM 416 N TYR A 26 28.975 7.918 15.470 1.00 0.00 N ATOM 417 CA TYR A 26 30.151 7.131 15.119 1.00 0.00 C ATOM 418 C TYR A 26 30.547 7.382 13.670 1.00 0.00 C ATOM 419 O TYR A 26 29.766 7.128 12.753 1.00 0.00 O ATOM 420 CB TYR A 26 29.897 5.635 15.324 1.00 0.00 C ATOM 421 CG TYR A 26 29.576 5.237 16.752 1.00 0.00 C ATOM 422 CD1 TYR A 26 30.580 5.106 17.706 1.00 0.00 C ATOM 423 CD2 TYR A 26 28.269 4.983 17.141 1.00 0.00 C ATOM 424 CE1 TYR A 26 30.284 4.736 19.006 1.00 0.00 C ATOM 425 CE2 TYR A 26 27.966 4.614 18.436 1.00 0.00 C ATOM 426 CZ TYR A 26 28.973 4.490 19.364 1.00 0.00 C ATOM 427 OH TYR A 26 28.667 4.119 20.655 1.00 0.00 O ATOM 0 H TYR A 26 28.089 7.425 15.363 1.00 0.00 H new ATOM 0 HA TYR A 26 30.963 7.441 15.776 1.00 0.00 H new ATOM 0 HB2 TYR A 26 29.071 5.329 14.682 1.00 0.00 H new ATOM 0 HB3 TYR A 26 30.778 5.082 14.996 1.00 0.00 H new ATOM 0 HD1 TYR A 26 31.606 5.296 17.428 1.00 0.00 H new ATOM 0 HD2 TYR A 26 27.473 5.076 16.417 1.00 0.00 H new ATOM 0 HE1 TYR A 26 31.074 4.640 19.737 1.00 0.00 H new ATOM 0 HE2 TYR A 26 26.941 4.423 18.719 1.00 0.00 H new ATOM 0 HH TYR A 26 27.703 4.217 20.804 1.00 0.00 H new ATOM 437 N ASP A 27 31.763 7.883 13.475 1.00 0.00 N ATOM 438 CA ASP A 27 32.292 8.151 12.137 1.00 0.00 C ATOM 439 C ASP A 27 32.221 6.909 11.256 1.00 0.00 C ATOM 440 O ASP A 27 31.653 6.940 10.164 1.00 0.00 O ATOM 441 CB ASP A 27 33.742 8.638 12.222 1.00 0.00 C ATOM 442 CG ASP A 27 33.854 10.057 12.739 1.00 0.00 C ATOM 443 OD1 ASP A 27 33.504 10.292 13.911 1.00 0.00 O ATOM 444 OD2 ASP A 27 34.278 10.946 11.970 1.00 0.00 O ATOM 0 H ASP A 27 32.407 8.114 14.232 1.00 0.00 H new ATOM 0 HA ASP A 27 31.675 8.930 11.688 1.00 0.00 H new ATOM 0 HB2 ASP A 27 34.307 7.972 12.875 1.00 0.00 H new ATOM 0 HB3 ASP A 27 34.199 8.579 11.234 1.00 0.00 H new ATOM 449 N SER A 28 32.793 5.820 11.741 1.00 0.00 N ATOM 450 CA SER A 28 32.787 4.571 11.005 1.00 0.00 C ATOM 451 C SER A 28 31.541 3.759 11.343 1.00 0.00 C ATOM 452 O SER A 28 31.247 3.517 12.516 1.00 0.00 O ATOM 453 CB SER A 28 34.048 3.773 11.331 1.00 0.00 C ATOM 454 OG SER A 28 35.209 4.559 11.111 1.00 0.00 O ATOM 0 H SER A 28 33.268 5.777 12.643 1.00 0.00 H new ATOM 0 HA SER A 28 32.773 4.790 9.937 1.00 0.00 H new ATOM 0 HB2 SER A 28 34.017 3.443 12.369 1.00 0.00 H new ATOM 0 HB3 SER A 28 34.087 2.876 10.713 1.00 0.00 H new ATOM 0 HG SER A 28 36.007 4.032 11.327 1.00 0.00 H new ATOM 460 N GLN A 29 30.816 3.346 10.307 1.00 0.00 N ATOM 461 CA GLN A 29 29.581 2.585 10.472 1.00 0.00 C ATOM 462 C GLN A 29 29.830 1.285 11.238 1.00 0.00 C ATOM 463 O GLN A 29 28.965 0.803 11.968 1.00 0.00 O ATOM 464 CB GLN A 29 28.979 2.278 9.096 1.00 0.00 C ATOM 465 CG GLN A 29 27.552 1.765 9.149 1.00 0.00 C ATOM 466 CD GLN A 29 27.016 1.393 7.782 1.00 0.00 C ATOM 467 OE1 GLN A 29 27.116 0.244 7.355 1.00 0.00 O ATOM 468 NE2 GLN A 29 26.466 2.368 7.076 1.00 0.00 N ATOM 0 H GLN A 29 31.066 3.528 9.335 1.00 0.00 H new ATOM 0 HA GLN A 29 28.881 3.187 11.051 1.00 0.00 H new ATOM 0 HB2 GLN A 29 29.007 3.182 8.488 1.00 0.00 H new ATOM 0 HB3 GLN A 29 29.602 1.538 8.595 1.00 0.00 H new ATOM 0 HG2 GLN A 29 27.507 0.894 9.802 1.00 0.00 H new ATOM 0 HG3 GLN A 29 26.912 2.528 9.591 1.00 0.00 H new ATOM 0 HE21 GLN A 29 26.402 3.308 7.467 1.00 0.00 H new ATOM 0 HE22 GLN A 29 26.106 2.180 6.141 1.00 0.00 H new ATOM 477 N TRP A 30 31.023 0.730 11.071 1.00 0.00 N ATOM 478 CA TRP A 30 31.400 -0.509 11.737 1.00 0.00 C ATOM 479 C TRP A 30 31.394 -0.339 13.253 1.00 0.00 C ATOM 480 O TRP A 30 30.971 -1.234 13.982 1.00 0.00 O ATOM 481 CB TRP A 30 32.777 -0.963 11.262 1.00 0.00 C ATOM 482 CG TRP A 30 32.833 -1.224 9.791 1.00 0.00 C ATOM 483 CD1 TRP A 30 32.624 -2.416 9.166 1.00 0.00 C ATOM 484 CD2 TRP A 30 33.114 -0.273 8.760 1.00 0.00 C ATOM 485 NE1 TRP A 30 32.751 -2.265 7.808 1.00 0.00 N ATOM 486 CE2 TRP A 30 33.054 -0.959 7.534 1.00 0.00 C ATOM 487 CE3 TRP A 30 33.407 1.093 8.756 1.00 0.00 C ATOM 488 CZ2 TRP A 30 33.282 -0.323 6.316 1.00 0.00 C ATOM 489 CZ3 TRP A 30 33.634 1.722 7.549 1.00 0.00 C ATOM 490 CH2 TRP A 30 33.568 1.016 6.344 1.00 0.00 C ATOM 0 H TRP A 30 31.752 1.123 10.475 1.00 0.00 H new ATOM 0 HA TRP A 30 30.666 -1.272 11.479 1.00 0.00 H new ATOM 0 HB2 TRP A 30 33.513 -0.201 11.518 1.00 0.00 H new ATOM 0 HB3 TRP A 30 33.059 -1.870 11.797 1.00 0.00 H new ATOM 0 HD1 TRP A 30 32.392 -3.345 9.666 1.00 0.00 H new ATOM 0 HE1 TRP A 30 32.638 -3.006 7.116 1.00 0.00 H new ATOM 0 HE3 TRP A 30 33.455 1.647 9.682 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 33.235 -0.866 5.384 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 33.866 2.777 7.535 1.00 0.00 H new ATOM 0 HH2 TRP A 30 33.746 1.538 5.415 1.00 0.00 H new ATOM 501 N ALA A 31 31.846 0.824 13.718 1.00 0.00 N ATOM 502 CA ALA A 31 31.849 1.126 15.145 1.00 0.00 C ATOM 503 C ALA A 31 30.419 1.174 15.669 1.00 0.00 C ATOM 504 O ALA A 31 30.143 0.775 16.800 1.00 0.00 O ATOM 505 CB ALA A 31 32.567 2.444 15.408 1.00 0.00 C ATOM 0 H ALA A 31 32.214 1.570 13.128 1.00 0.00 H new ATOM 0 HA ALA A 31 32.386 0.338 15.673 1.00 0.00 H new ATOM 0 HB1 ALA A 31 32.560 2.655 16.477 1.00 0.00 H new ATOM 0 HB2 ALA A 31 33.597 2.373 15.058 1.00 0.00 H new ATOM 0 HB3 ALA A 31 32.058 3.248 14.877 1.00 0.00 H new ATOM 511 N THR A 32 29.517 1.658 14.825 1.00 0.00 N ATOM 512 CA THR A 32 28.099 1.669 15.130 1.00 0.00 C ATOM 513 C THR A 32 27.582 0.239 15.290 1.00 0.00 C ATOM 514 O THR A 32 26.897 -0.084 16.263 1.00 0.00 O ATOM 515 CB THR A 32 27.316 2.379 14.007 1.00 0.00 C ATOM 516 OG1 THR A 32 27.918 3.647 13.721 1.00 0.00 O ATOM 517 CG2 THR A 32 25.868 2.587 14.402 1.00 0.00 C ATOM 0 H THR A 32 29.750 2.052 13.914 1.00 0.00 H new ATOM 0 HA THR A 32 27.951 2.210 16.065 1.00 0.00 H new ATOM 0 HB THR A 32 27.347 1.747 13.120 1.00 0.00 H new ATOM 0 HG1 THR A 32 27.642 3.947 12.830 1.00 0.00 H new ATOM 0 HG21 THR A 32 25.339 3.090 13.592 1.00 0.00 H new ATOM 0 HG22 THR A 32 25.401 1.621 14.596 1.00 0.00 H new ATOM 0 HG23 THR A 32 25.821 3.200 15.302 1.00 0.00 H new ATOM 525 N ILE A 33 27.942 -0.613 14.336 1.00 0.00 N ATOM 526 CA ILE A 33 27.524 -2.010 14.342 1.00 0.00 C ATOM 527 C ILE A 33 28.034 -2.733 15.589 1.00 0.00 C ATOM 528 O ILE A 33 27.265 -3.380 16.298 1.00 0.00 O ATOM 529 CB ILE A 33 28.030 -2.746 13.082 1.00 0.00 C ATOM 530 CG1 ILE A 33 27.527 -2.043 11.817 1.00 0.00 C ATOM 531 CG2 ILE A 33 27.587 -4.206 13.100 1.00 0.00 C ATOM 532 CD1 ILE A 33 28.070 -2.634 10.536 1.00 0.00 C ATOM 0 H ILE A 33 28.528 -0.357 13.542 1.00 0.00 H new ATOM 0 HA ILE A 33 26.434 -2.020 14.347 1.00 0.00 H new ATOM 0 HB ILE A 33 29.120 -2.721 13.080 1.00 0.00 H new ATOM 0 HG12 ILE A 33 26.438 -2.089 11.795 1.00 0.00 H new ATOM 0 HG13 ILE A 33 27.800 -0.989 11.865 1.00 0.00 H new ATOM 0 HG21 ILE A 33 27.953 -4.708 12.204 1.00 0.00 H new ATOM 0 HG22 ILE A 33 27.993 -4.698 13.984 1.00 0.00 H new ATOM 0 HG23 ILE A 33 26.498 -4.256 13.125 1.00 0.00 H new ATOM 0 HD11 ILE A 33 27.670 -2.085 9.684 1.00 0.00 H new ATOM 0 HD12 ILE A 33 29.158 -2.563 10.535 1.00 0.00 H new ATOM 0 HD13 ILE A 33 27.774 -3.681 10.464 1.00 0.00 H new ATOM 544 N CYS A 34 29.326 -2.590 15.866 1.00 0.00 N ATOM 545 CA CYS A 34 29.949 -3.255 17.012 1.00 0.00 C ATOM 546 C CYS A 34 29.396 -2.735 18.340 1.00 0.00 C ATOM 547 O CYS A 34 29.563 -3.367 19.382 1.00 0.00 O ATOM 548 CB CYS A 34 31.468 -3.066 16.968 1.00 0.00 C ATOM 549 SG CYS A 34 32.249 -3.728 15.477 1.00 0.00 S ATOM 0 H CYS A 34 29.966 -2.019 15.313 1.00 0.00 H new ATOM 0 HA CYS A 34 29.712 -4.317 16.946 1.00 0.00 H new ATOM 0 HB2 CYS A 34 31.694 -2.002 17.042 1.00 0.00 H new ATOM 0 HB3 CYS A 34 31.909 -3.547 17.841 1.00 0.00 H new ATOM 0 HG CYS A 34 31.979 -2.956 14.466 1.00 0.00 H new ATOM 555 N SER A 35 28.744 -1.583 18.295 1.00 0.00 N ATOM 556 CA SER A 35 28.150 -0.994 19.483 1.00 0.00 C ATOM 557 C SER A 35 26.730 -1.525 19.694 1.00 0.00 C ATOM 558 O SER A 35 26.352 -1.893 20.805 1.00 0.00 O ATOM 559 CB SER A 35 28.139 0.535 19.345 1.00 0.00 C ATOM 560 OG SER A 35 27.552 1.166 20.473 1.00 0.00 O ATOM 0 H SER A 35 28.613 -1.036 17.444 1.00 0.00 H new ATOM 0 HA SER A 35 28.745 -1.270 20.354 1.00 0.00 H new ATOM 0 HB2 SER A 35 29.160 0.895 19.219 1.00 0.00 H new ATOM 0 HB3 SER A 35 27.589 0.814 18.446 1.00 0.00 H new ATOM 0 HG SER A 35 27.876 2.089 20.537 1.00 0.00 H new ATOM 566 N ILE A 36 25.964 -1.598 18.613 1.00 0.00 N ATOM 567 CA ILE A 36 24.542 -1.908 18.699 1.00 0.00 C ATOM 568 C ILE A 36 24.269 -3.413 18.645 1.00 0.00 C ATOM 569 O ILE A 36 23.272 -3.886 19.197 1.00 0.00 O ATOM 570 CB ILE A 36 23.762 -1.191 17.576 1.00 0.00 C ATOM 571 CG1 ILE A 36 24.000 0.316 17.665 1.00 0.00 C ATOM 572 CG2 ILE A 36 22.273 -1.498 17.661 1.00 0.00 C ATOM 573 CD1 ILE A 36 23.343 1.097 16.555 1.00 0.00 C ATOM 0 H ILE A 36 26.305 -1.446 17.664 1.00 0.00 H new ATOM 0 HA ILE A 36 24.198 -1.547 19.668 1.00 0.00 H new ATOM 0 HB ILE A 36 24.124 -1.557 16.615 1.00 0.00 H new ATOM 0 HG12 ILE A 36 23.627 0.678 18.623 1.00 0.00 H new ATOM 0 HG13 ILE A 36 25.073 0.508 17.647 1.00 0.00 H new ATOM 0 HG21 ILE A 36 21.748 -0.980 16.858 1.00 0.00 H new ATOM 0 HG22 ILE A 36 22.117 -2.572 17.563 1.00 0.00 H new ATOM 0 HG23 ILE A 36 21.887 -1.162 18.623 1.00 0.00 H new ATOM 0 HD11 ILE A 36 23.554 2.159 16.683 1.00 0.00 H new ATOM 0 HD12 ILE A 36 23.733 0.762 15.594 1.00 0.00 H new ATOM 0 HD13 ILE A 36 22.265 0.936 16.585 1.00 0.00 H new ATOM 585 N ALA A 37 25.163 -4.165 18.009 1.00 0.00 N ATOM 586 CA ALA A 37 24.981 -5.611 17.864 1.00 0.00 C ATOM 587 C ALA A 37 24.779 -6.303 19.222 1.00 0.00 C ATOM 588 O ALA A 37 23.763 -6.969 19.423 1.00 0.00 O ATOM 589 CB ALA A 37 26.145 -6.234 17.099 1.00 0.00 C ATOM 0 H ALA A 37 26.018 -3.802 17.587 1.00 0.00 H new ATOM 0 HA ALA A 37 24.071 -5.766 17.285 1.00 0.00 H new ATOM 0 HB1 ALA A 37 25.985 -7.308 17.005 1.00 0.00 H new ATOM 0 HB2 ALA A 37 26.208 -5.788 16.106 1.00 0.00 H new ATOM 0 HB3 ALA A 37 27.074 -6.051 17.638 1.00 0.00 H new ATOM 595 N PRO A 38 25.714 -6.151 20.188 1.00 0.00 N ATOM 596 CA PRO A 38 25.556 -6.760 21.513 1.00 0.00 C ATOM 597 C PRO A 38 24.531 -6.013 22.363 1.00 0.00 C ATOM 598 O PRO A 38 24.066 -6.513 23.391 1.00 0.00 O ATOM 599 CB PRO A 38 26.953 -6.645 22.122 1.00 0.00 C ATOM 600 CG PRO A 38 27.551 -5.447 21.472 1.00 0.00 C ATOM 601 CD PRO A 38 26.983 -5.397 20.080 1.00 0.00 C ATOM 0 HA PRO A 38 25.189 -7.785 21.459 1.00 0.00 H new ATOM 0 HB2 PRO A 38 26.905 -6.526 23.204 1.00 0.00 H new ATOM 0 HB3 PRO A 38 27.545 -7.539 21.926 1.00 0.00 H new ATOM 0 HG2 PRO A 38 27.305 -4.541 22.025 1.00 0.00 H new ATOM 0 HG3 PRO A 38 28.638 -5.520 21.446 1.00 0.00 H new ATOM 0 HD2 PRO A 38 26.812 -4.371 19.755 1.00 0.00 H new ATOM 0 HD3 PRO A 38 27.658 -5.853 19.356 1.00 0.00 H new ATOM 609 N LYS A 39 24.180 -4.813 21.918 1.00 0.00 N ATOM 610 CA LYS A 39 23.206 -3.981 22.608 1.00 0.00 C ATOM 611 C LYS A 39 21.807 -4.561 22.417 1.00 0.00 C ATOM 612 O LYS A 39 21.064 -4.741 23.378 1.00 0.00 O ATOM 613 CB LYS A 39 23.292 -2.540 22.075 1.00 0.00 C ATOM 614 CG LYS A 39 22.564 -1.497 22.916 1.00 0.00 C ATOM 615 CD LYS A 39 21.065 -1.465 22.644 1.00 0.00 C ATOM 616 CE LYS A 39 20.391 -0.327 23.394 1.00 0.00 C ATOM 617 NZ LYS A 39 18.931 -0.269 23.126 1.00 0.00 N ATOM 0 H LYS A 39 24.562 -4.391 21.071 1.00 0.00 H new ATOM 0 HA LYS A 39 23.422 -3.964 23.676 1.00 0.00 H new ATOM 0 HB2 LYS A 39 24.342 -2.258 22.002 1.00 0.00 H new ATOM 0 HB3 LYS A 39 22.885 -2.518 21.064 1.00 0.00 H new ATOM 0 HG2 LYS A 39 22.733 -1.705 23.972 1.00 0.00 H new ATOM 0 HG3 LYS A 39 22.987 -0.513 22.714 1.00 0.00 H new ATOM 0 HD2 LYS A 39 20.890 -1.352 21.574 1.00 0.00 H new ATOM 0 HD3 LYS A 39 20.619 -2.414 22.942 1.00 0.00 H new ATOM 0 HE2 LYS A 39 20.558 -0.449 24.464 1.00 0.00 H new ATOM 0 HE3 LYS A 39 20.850 0.619 23.106 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 18.679 0.679 22.781 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 18.682 -0.977 22.406 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 18.409 -0.469 24.003 1.00 0.00 H new ATOM 631 N ILE A 40 21.462 -4.862 21.170 1.00 0.00 N ATOM 632 CA ILE A 40 20.171 -5.463 20.859 1.00 0.00 C ATOM 633 C ILE A 40 20.221 -6.976 21.068 1.00 0.00 C ATOM 634 O ILE A 40 19.267 -7.580 21.562 1.00 0.00 O ATOM 635 CB ILE A 40 19.732 -5.151 19.409 1.00 0.00 C ATOM 636 CG1 ILE A 40 19.555 -3.640 19.226 1.00 0.00 C ATOM 637 CG2 ILE A 40 18.443 -5.891 19.059 1.00 0.00 C ATOM 638 CD1 ILE A 40 19.118 -3.242 17.834 1.00 0.00 C ATOM 0 H ILE A 40 22.058 -4.700 20.359 1.00 0.00 H new ATOM 0 HA ILE A 40 19.437 -5.028 21.538 1.00 0.00 H new ATOM 0 HB ILE A 40 20.511 -5.497 18.730 1.00 0.00 H new ATOM 0 HG12 ILE A 40 18.819 -3.280 19.945 1.00 0.00 H new ATOM 0 HG13 ILE A 40 20.497 -3.142 19.458 1.00 0.00 H new ATOM 0 HG21 ILE A 40 18.155 -5.655 18.035 1.00 0.00 H new ATOM 0 HG22 ILE A 40 18.603 -6.965 19.153 1.00 0.00 H new ATOM 0 HG23 ILE A 40 17.650 -5.582 19.739 1.00 0.00 H new ATOM 0 HD11 ILE A 40 19.014 -2.158 17.781 1.00 0.00 H new ATOM 0 HD12 ILE A 40 19.864 -3.570 17.111 1.00 0.00 H new ATOM 0 HD13 ILE A 40 18.160 -3.710 17.605 1.00 0.00 H new ATOM 650 N GLY A 41 21.344 -7.579 20.707 1.00 0.00 N ATOM 651 CA GLY A 41 21.502 -9.011 20.867 1.00 0.00 C ATOM 652 C GLY A 41 21.459 -9.747 19.545 1.00 0.00 C ATOM 653 O GLY A 41 20.879 -10.830 19.441 1.00 0.00 O ATOM 0 H GLY A 41 22.151 -7.102 20.305 1.00 0.00 H new ATOM 0 HA2 GLY A 41 22.451 -9.216 21.363 1.00 0.00 H new ATOM 0 HA3 GLY A 41 20.714 -9.391 21.517 1.00 0.00 H new ATOM 657 N CYS A 42 22.079 -9.159 18.538 1.00 0.00 N ATOM 658 CA CYS A 42 22.133 -9.752 17.215 1.00 0.00 C ATOM 659 C CYS A 42 23.575 -9.822 16.740 1.00 0.00 C ATOM 660 O CYS A 42 24.433 -9.099 17.250 1.00 0.00 O ATOM 661 CB CYS A 42 21.283 -8.938 16.239 1.00 0.00 C ATOM 662 SG CYS A 42 21.657 -7.170 16.224 1.00 0.00 S ATOM 0 H CYS A 42 22.557 -8.261 18.614 1.00 0.00 H new ATOM 0 HA CYS A 42 21.731 -10.764 17.259 1.00 0.00 H new ATOM 0 HB2 CYS A 42 21.423 -9.336 15.234 1.00 0.00 H new ATOM 0 HB3 CYS A 42 20.231 -9.073 16.491 1.00 0.00 H new ATOM 0 HG CYS A 42 20.887 -6.571 15.365 1.00 0.00 H new ATOM 668 N THR A 43 23.849 -10.701 15.794 1.00 0.00 N ATOM 669 CA THR A 43 25.183 -10.802 15.237 1.00 0.00 C ATOM 670 C THR A 43 25.454 -9.634 14.291 1.00 0.00 C ATOM 671 O THR A 43 24.611 -9.296 13.451 1.00 0.00 O ATOM 672 CB THR A 43 25.391 -12.142 14.502 1.00 0.00 C ATOM 673 OG1 THR A 43 24.340 -12.359 13.552 1.00 0.00 O ATOM 674 CG2 THR A 43 25.436 -13.300 15.491 1.00 0.00 C ATOM 0 H THR A 43 23.170 -11.351 15.398 1.00 0.00 H new ATOM 0 HA THR A 43 25.891 -10.762 16.065 1.00 0.00 H new ATOM 0 HB THR A 43 26.344 -12.093 13.976 1.00 0.00 H new ATOM 0 HG1 THR A 43 24.394 -13.275 13.208 1.00 0.00 H new ATOM 0 HG21 THR A 43 25.583 -14.235 14.950 1.00 0.00 H new ATOM 0 HG22 THR A 43 26.260 -13.151 16.189 1.00 0.00 H new ATOM 0 HG23 THR A 43 24.497 -13.344 16.043 1.00 0.00 H new ATOM 682 N PRO A 44 26.623 -8.984 14.436 1.00 0.00 N ATOM 683 CA PRO A 44 27.014 -7.831 13.620 1.00 0.00 C ATOM 684 C PRO A 44 26.890 -8.101 12.125 1.00 0.00 C ATOM 685 O PRO A 44 26.540 -7.209 11.352 1.00 0.00 O ATOM 686 CB PRO A 44 28.486 -7.587 13.998 1.00 0.00 C ATOM 687 CG PRO A 44 28.906 -8.790 14.773 1.00 0.00 C ATOM 688 CD PRO A 44 27.660 -9.315 15.420 1.00 0.00 C ATOM 0 HA PRO A 44 26.367 -6.974 13.810 1.00 0.00 H new ATOM 0 HB2 PRO A 44 29.103 -7.459 13.109 1.00 0.00 H new ATOM 0 HB3 PRO A 44 28.593 -6.680 14.593 1.00 0.00 H new ATOM 0 HG2 PRO A 44 29.353 -9.539 14.120 1.00 0.00 H new ATOM 0 HG3 PRO A 44 29.656 -8.531 15.521 1.00 0.00 H new ATOM 0 HD2 PRO A 44 27.719 -10.388 15.601 1.00 0.00 H new ATOM 0 HD3 PRO A 44 27.472 -8.839 16.382 1.00 0.00 H new ATOM 696 N GLU A 45 27.161 -9.339 11.727 1.00 0.00 N ATOM 697 CA GLU A 45 27.097 -9.726 10.327 1.00 0.00 C ATOM 698 C GLU A 45 25.669 -9.627 9.798 1.00 0.00 C ATOM 699 O GLU A 45 25.446 -9.196 8.665 1.00 0.00 O ATOM 700 CB GLU A 45 27.629 -11.150 10.137 1.00 0.00 C ATOM 701 CG GLU A 45 29.000 -11.375 10.756 1.00 0.00 C ATOM 702 CD GLU A 45 28.928 -11.978 12.149 1.00 0.00 C ATOM 703 OE1 GLU A 45 28.190 -11.451 13.002 1.00 0.00 O ATOM 704 OE2 GLU A 45 29.617 -12.989 12.397 1.00 0.00 O ATOM 0 H GLU A 45 27.428 -10.093 12.359 1.00 0.00 H new ATOM 0 HA GLU A 45 27.724 -9.037 9.760 1.00 0.00 H new ATOM 0 HB2 GLU A 45 26.922 -11.855 10.575 1.00 0.00 H new ATOM 0 HB3 GLU A 45 27.680 -11.371 9.071 1.00 0.00 H new ATOM 0 HG2 GLU A 45 29.581 -12.033 10.110 1.00 0.00 H new ATOM 0 HG3 GLU A 45 29.532 -10.425 10.804 1.00 0.00 H new ATOM 711 N THR A 46 24.704 -10.019 10.623 1.00 0.00 N ATOM 712 CA THR A 46 23.300 -9.950 10.243 1.00 0.00 C ATOM 713 C THR A 46 22.801 -8.508 10.325 1.00 0.00 C ATOM 714 O THR A 46 21.980 -8.073 9.515 1.00 0.00 O ATOM 715 CB THR A 46 22.434 -10.849 11.149 1.00 0.00 C ATOM 716 OG1 THR A 46 23.034 -12.143 11.265 1.00 0.00 O ATOM 717 CG2 THR A 46 21.028 -10.998 10.586 1.00 0.00 C ATOM 0 H THR A 46 24.870 -10.388 11.559 1.00 0.00 H new ATOM 0 HA THR A 46 23.213 -10.307 9.217 1.00 0.00 H new ATOM 0 HB THR A 46 22.370 -10.379 12.131 1.00 0.00 H new ATOM 0 HG1 THR A 46 23.189 -12.348 12.211 1.00 0.00 H new ATOM 0 HG21 THR A 46 20.438 -11.637 11.244 1.00 0.00 H new ATOM 0 HG22 THR A 46 20.558 -10.017 10.516 1.00 0.00 H new ATOM 0 HG23 THR A 46 21.079 -11.447 9.594 1.00 0.00 H new ATOM 725 N LEU A 47 23.314 -7.769 11.304 1.00 0.00 N ATOM 726 CA LEU A 47 22.972 -6.362 11.463 1.00 0.00 C ATOM 727 C LEU A 47 23.436 -5.569 10.244 1.00 0.00 C ATOM 728 O LEU A 47 22.729 -4.686 9.755 1.00 0.00 O ATOM 729 CB LEU A 47 23.605 -5.798 12.740 1.00 0.00 C ATOM 730 CG LEU A 47 23.226 -4.353 13.076 1.00 0.00 C ATOM 731 CD1 LEU A 47 21.727 -4.233 13.312 1.00 0.00 C ATOM 732 CD2 LEU A 47 24.000 -3.872 14.292 1.00 0.00 C ATOM 0 H LEU A 47 23.970 -8.124 12.000 1.00 0.00 H new ATOM 0 HA LEU A 47 21.889 -6.273 11.548 1.00 0.00 H new ATOM 0 HB2 LEU A 47 23.321 -6.435 13.578 1.00 0.00 H new ATOM 0 HB3 LEU A 47 24.689 -5.859 12.646 1.00 0.00 H new ATOM 0 HG LEU A 47 23.489 -3.721 12.228 1.00 0.00 H new ATOM 0 HD11 LEU A 47 21.478 -3.199 13.549 1.00 0.00 H new ATOM 0 HD12 LEU A 47 21.192 -4.538 12.413 1.00 0.00 H new ATOM 0 HD13 LEU A 47 21.437 -4.876 14.143 1.00 0.00 H new ATOM 0 HD21 LEU A 47 23.720 -2.843 14.518 1.00 0.00 H new ATOM 0 HD22 LEU A 47 23.767 -4.508 15.146 1.00 0.00 H new ATOM 0 HD23 LEU A 47 25.069 -3.919 14.085 1.00 0.00 H new ATOM 744 N ARG A 48 24.622 -5.914 9.746 1.00 0.00 N ATOM 745 CA ARG A 48 25.161 -5.314 8.533 1.00 0.00 C ATOM 746 C ARG A 48 24.188 -5.504 7.370 1.00 0.00 C ATOM 747 O ARG A 48 23.977 -4.596 6.567 1.00 0.00 O ATOM 748 CB ARG A 48 26.511 -5.953 8.184 1.00 0.00 C ATOM 749 CG ARG A 48 27.187 -5.354 6.957 1.00 0.00 C ATOM 750 CD ARG A 48 27.777 -3.985 7.249 1.00 0.00 C ATOM 751 NE ARG A 48 28.383 -3.381 6.062 1.00 0.00 N ATOM 752 CZ ARG A 48 29.613 -3.660 5.628 1.00 0.00 C ATOM 753 NH1 ARG A 48 30.380 -4.512 6.295 1.00 0.00 N ATOM 754 NH2 ARG A 48 30.085 -3.074 4.533 1.00 0.00 N ATOM 0 H ARG A 48 25.231 -6.613 10.171 1.00 0.00 H new ATOM 0 HA ARG A 48 25.303 -4.247 8.707 1.00 0.00 H new ATOM 0 HB2 ARG A 48 27.180 -5.852 9.039 1.00 0.00 H new ATOM 0 HB3 ARG A 48 26.363 -7.020 8.019 1.00 0.00 H new ATOM 0 HG2 ARG A 48 27.975 -6.024 6.613 1.00 0.00 H new ATOM 0 HG3 ARG A 48 26.463 -5.272 6.147 1.00 0.00 H new ATOM 0 HD2 ARG A 48 26.995 -3.328 7.630 1.00 0.00 H new ATOM 0 HD3 ARG A 48 28.529 -4.075 8.033 1.00 0.00 H new ATOM 0 HE ARG A 48 27.831 -2.705 5.534 1.00 0.00 H new ATOM 0 HH11 ARG A 48 30.030 -4.957 7.143 1.00 0.00 H new ATOM 0 HH12 ARG A 48 31.320 -4.722 5.959 1.00 0.00 H new ATOM 0 HH21 ARG A 48 29.506 -2.408 4.021 1.00 0.00 H new ATOM 0 HH22 ARG A 48 31.026 -3.290 4.204 1.00 0.00 H new ATOM 768 N VAL A 49 23.589 -6.691 7.303 1.00 0.00 N ATOM 769 CA VAL A 49 22.661 -7.026 6.230 1.00 0.00 C ATOM 770 C VAL A 49 21.437 -6.114 6.252 1.00 0.00 C ATOM 771 O VAL A 49 21.095 -5.509 5.239 1.00 0.00 O ATOM 772 CB VAL A 49 22.206 -8.501 6.311 1.00 0.00 C ATOM 773 CG1 VAL A 49 21.207 -8.824 5.209 1.00 0.00 C ATOM 774 CG2 VAL A 49 23.404 -9.432 6.223 1.00 0.00 C ATOM 0 H VAL A 49 23.732 -7.438 7.983 1.00 0.00 H new ATOM 0 HA VAL A 49 23.197 -6.878 5.293 1.00 0.00 H new ATOM 0 HB VAL A 49 21.715 -8.650 7.272 1.00 0.00 H new ATOM 0 HG11 VAL A 49 20.903 -9.868 5.288 1.00 0.00 H new ATOM 0 HG12 VAL A 49 20.332 -8.182 5.312 1.00 0.00 H new ATOM 0 HG13 VAL A 49 21.670 -8.654 4.237 1.00 0.00 H new ATOM 0 HG21 VAL A 49 23.066 -10.467 6.282 1.00 0.00 H new ATOM 0 HG22 VAL A 49 23.920 -9.272 5.276 1.00 0.00 H new ATOM 0 HG23 VAL A 49 24.086 -9.226 7.048 1.00 0.00 H new ATOM 784 N TRP A 50 20.802 -5.992 7.415 1.00 0.00 N ATOM 785 CA TRP A 50 19.587 -5.186 7.547 1.00 0.00 C ATOM 786 C TRP A 50 19.843 -3.732 7.153 1.00 0.00 C ATOM 787 O TRP A 50 18.980 -3.079 6.548 1.00 0.00 O ATOM 788 CB TRP A 50 19.049 -5.248 8.980 1.00 0.00 C ATOM 789 CG TRP A 50 18.619 -6.619 9.401 1.00 0.00 C ATOM 790 CD1 TRP A 50 18.073 -7.587 8.608 1.00 0.00 C ATOM 791 CD2 TRP A 50 18.677 -7.170 10.722 1.00 0.00 C ATOM 792 NE1 TRP A 50 17.799 -8.711 9.352 1.00 0.00 N ATOM 793 CE2 TRP A 50 18.162 -8.477 10.654 1.00 0.00 C ATOM 794 CE3 TRP A 50 19.123 -6.683 11.953 1.00 0.00 C ATOM 795 CZ2 TRP A 50 18.078 -9.305 11.774 1.00 0.00 C ATOM 796 CZ3 TRP A 50 19.039 -7.502 13.063 1.00 0.00 C ATOM 797 CH2 TRP A 50 18.522 -8.800 12.966 1.00 0.00 C ATOM 0 H TRP A 50 21.107 -6.440 8.280 1.00 0.00 H new ATOM 0 HA TRP A 50 18.841 -5.602 6.869 1.00 0.00 H new ATOM 0 HB2 TRP A 50 19.819 -4.892 9.664 1.00 0.00 H new ATOM 0 HB3 TRP A 50 18.203 -4.567 9.071 1.00 0.00 H new ATOM 0 HD1 TRP A 50 17.884 -7.485 7.550 1.00 0.00 H new ATOM 0 HE1 TRP A 50 17.393 -9.576 8.995 1.00 0.00 H new ATOM 0 HE3 TRP A 50 19.526 -5.685 12.036 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 17.678 -10.306 11.703 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 19.378 -7.135 14.021 1.00 0.00 H new ATOM 0 HH2 TRP A 50 18.473 -9.416 13.852 1.00 0.00 H new ATOM 808 N VAL A 51 21.022 -3.228 7.498 1.00 0.00 N ATOM 809 CA VAL A 51 21.413 -1.880 7.114 1.00 0.00 C ATOM 810 C VAL A 51 21.541 -1.783 5.595 1.00 0.00 C ATOM 811 O VAL A 51 20.958 -0.900 4.969 1.00 0.00 O ATOM 812 CB VAL A 51 22.748 -1.461 7.774 1.00 0.00 C ATOM 813 CG1 VAL A 51 23.158 -0.062 7.333 1.00 0.00 C ATOM 814 CG2 VAL A 51 22.633 -1.528 9.290 1.00 0.00 C ATOM 0 H VAL A 51 21.722 -3.733 8.042 1.00 0.00 H new ATOM 0 HA VAL A 51 20.635 -1.201 7.463 1.00 0.00 H new ATOM 0 HB VAL A 51 23.521 -2.158 7.451 1.00 0.00 H new ATOM 0 HG11 VAL A 51 24.099 0.209 7.811 1.00 0.00 H new ATOM 0 HG12 VAL A 51 23.282 -0.044 6.250 1.00 0.00 H new ATOM 0 HG13 VAL A 51 22.386 0.651 7.622 1.00 0.00 H new ATOM 0 HG21 VAL A 51 23.580 -1.230 9.740 1.00 0.00 H new ATOM 0 HG22 VAL A 51 21.844 -0.854 9.625 1.00 0.00 H new ATOM 0 HG23 VAL A 51 22.392 -2.547 9.592 1.00 0.00 H new ATOM 824 N ARG A 52 22.276 -2.726 5.011 1.00 0.00 N ATOM 825 CA ARG A 52 22.491 -2.759 3.567 1.00 0.00 C ATOM 826 C ARG A 52 21.177 -2.942 2.810 1.00 0.00 C ATOM 827 O ARG A 52 21.028 -2.453 1.694 1.00 0.00 O ATOM 828 CB ARG A 52 23.474 -3.874 3.208 1.00 0.00 C ATOM 829 CG ARG A 52 24.913 -3.551 3.580 1.00 0.00 C ATOM 830 CD ARG A 52 25.535 -2.567 2.599 1.00 0.00 C ATOM 831 NE ARG A 52 25.832 -3.202 1.316 1.00 0.00 N ATOM 832 CZ ARG A 52 25.911 -2.560 0.148 1.00 0.00 C ATOM 833 NH1 ARG A 52 25.683 -1.252 0.073 1.00 0.00 N ATOM 834 NH2 ARG A 52 26.222 -3.238 -0.953 1.00 0.00 N ATOM 0 H ARG A 52 22.735 -3.482 5.519 1.00 0.00 H new ATOM 0 HA ARG A 52 22.914 -1.800 3.267 1.00 0.00 H new ATOM 0 HB2 ARG A 52 23.173 -4.791 3.714 1.00 0.00 H new ATOM 0 HB3 ARG A 52 23.418 -4.067 2.137 1.00 0.00 H new ATOM 0 HG2 ARG A 52 24.945 -3.133 4.586 1.00 0.00 H new ATOM 0 HG3 ARG A 52 25.500 -4.469 3.598 1.00 0.00 H new ATOM 0 HD2 ARG A 52 24.855 -1.729 2.442 1.00 0.00 H new ATOM 0 HD3 ARG A 52 26.452 -2.158 3.024 1.00 0.00 H new ATOM 0 HE ARG A 52 25.991 -4.210 1.313 1.00 0.00 H new ATOM 0 HH11 ARG A 52 25.444 -0.727 0.914 1.00 0.00 H new ATOM 0 HH12 ARG A 52 25.747 -0.774 -0.826 1.00 0.00 H new ATOM 0 HH21 ARG A 52 26.398 -4.241 -0.901 1.00 0.00 H new ATOM 0 HH22 ARG A 52 26.284 -2.755 -1.849 1.00 0.00 H new ATOM 848 N GLN A 53 20.222 -3.635 3.417 1.00 0.00 N ATOM 849 CA GLN A 53 18.914 -3.821 2.802 1.00 0.00 C ATOM 850 C GLN A 53 18.148 -2.500 2.744 1.00 0.00 C ATOM 851 O GLN A 53 17.443 -2.226 1.776 1.00 0.00 O ATOM 852 CB GLN A 53 18.098 -4.871 3.561 1.00 0.00 C ATOM 853 CG GLN A 53 18.711 -6.262 3.522 1.00 0.00 C ATOM 854 CD GLN A 53 18.779 -6.844 2.121 1.00 0.00 C ATOM 855 OE1 GLN A 53 17.782 -6.552 1.299 1.00 0.00 O flip ATOM 856 NE2 GLN A 53 19.707 -7.585 1.791 1.00 0.00 N flip ATOM 0 H GLN A 53 20.328 -4.076 4.331 1.00 0.00 H new ATOM 0 HA GLN A 53 19.072 -4.176 1.784 1.00 0.00 H new ATOM 0 HB2 GLN A 53 17.994 -4.558 4.600 1.00 0.00 H new ATOM 0 HB3 GLN A 53 17.094 -4.913 3.139 1.00 0.00 H new ATOM 0 HG2 GLN A 53 19.716 -6.221 3.941 1.00 0.00 H new ATOM 0 HG3 GLN A 53 18.127 -6.928 4.158 1.00 0.00 H new ATOM 0 HE21 GLN A 53 20.458 -7.787 2.451 1.00 0.00 H new ATOM 0 HE22 GLN A 53 19.724 -7.996 0.858 1.00 0.00 H new ATOM 865 N HIS A 54 18.301 -1.672 3.769 1.00 0.00 N ATOM 866 CA HIS A 54 17.639 -0.367 3.791 1.00 0.00 C ATOM 867 C HIS A 54 18.446 0.663 3.008 1.00 0.00 C ATOM 868 O HIS A 54 17.978 1.772 2.744 1.00 0.00 O ATOM 869 CB HIS A 54 17.422 0.108 5.232 1.00 0.00 C ATOM 870 CG HIS A 54 16.290 -0.588 5.925 1.00 0.00 C ATOM 871 ND1 HIS A 54 16.427 -1.797 6.577 1.00 0.00 N ATOM 872 CD2 HIS A 54 14.992 -0.230 6.073 1.00 0.00 C ATOM 873 CE1 HIS A 54 15.262 -2.152 7.090 1.00 0.00 C ATOM 874 NE2 HIS A 54 14.375 -1.218 6.801 1.00 0.00 N ATOM 0 H HIS A 54 18.871 -1.874 4.590 1.00 0.00 H new ATOM 0 HA HIS A 54 16.665 -0.476 3.314 1.00 0.00 H new ATOM 0 HB2 HIS A 54 18.338 -0.050 5.801 1.00 0.00 H new ATOM 0 HB3 HIS A 54 17.231 1.181 5.228 1.00 0.00 H new ATOM 0 HD1 HIS A 54 17.292 -2.332 6.651 1.00 0.00 H new ATOM 0 HD2 HIS A 54 14.528 0.667 5.689 1.00 0.00 H new ATOM 0 HE1 HIS A 54 15.068 -3.054 7.651 1.00 0.00 H new ATOM 883 N GLU A 55 19.657 0.281 2.636 1.00 0.00 N ATOM 884 CA GLU A 55 20.532 1.147 1.861 1.00 0.00 C ATOM 885 C GLU A 55 20.395 0.856 0.365 1.00 0.00 C ATOM 886 O GLU A 55 20.173 1.759 -0.441 1.00 0.00 O ATOM 887 CB GLU A 55 21.982 0.949 2.318 1.00 0.00 C ATOM 888 CG GLU A 55 22.995 1.831 1.608 1.00 0.00 C ATOM 889 CD GLU A 55 24.395 1.658 2.166 1.00 0.00 C ATOM 890 OE1 GLU A 55 25.063 0.661 1.810 1.00 0.00 O ATOM 891 OE2 GLU A 55 24.826 2.504 2.974 1.00 0.00 O ATOM 0 H GLU A 55 20.059 -0.629 2.860 1.00 0.00 H new ATOM 0 HA GLU A 55 20.243 2.185 2.028 1.00 0.00 H new ATOM 0 HB2 GLU A 55 22.041 1.141 3.389 1.00 0.00 H new ATOM 0 HB3 GLU A 55 22.258 -0.094 2.165 1.00 0.00 H new ATOM 0 HG2 GLU A 55 22.998 1.594 0.544 1.00 0.00 H new ATOM 0 HG3 GLU A 55 22.695 2.875 1.702 1.00 0.00 H new