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 -91:sc= 1.21 USER MOD Set 1.2: A 46 THR OG1 : rot 122:sc= 1.28 USER MOD Single : A 13 GLN :FLIP amide:sc= -0.0252 F(o=-1.2!,f=-0.025) USER MOD Single : A 18 MET CE :methyl 165:sc= -0.289 (180deg=-0.806) USER MOD Single : A 22 SER OG : rot 79:sc= 0.666 USER MOD Single : A 23 GLN :FLIP amide:sc= -0.463 F(o=-3.3!,f=-0.46) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 73:sc= 1.24 USER MOD Single : A 29 GLN : amide:sc= -1.06 K(o=-1.1,f=-4.4!) USER MOD Single : A 32 THR OG1 : rot -58:sc= -0.451 USER MOD Single : A 34 CYS SG : rot 80:sc= 1.13 USER MOD Single : A 35 SER OG : rot 83:sc= 1.21 USER MOD Single : A 39 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.0556) USER MOD Single : A 42 CYS SG : rot 180:sc= 0 USER MOD Single : A 53 GLN : amide:sc= -0.0964 X(o=-0.096,f=-0.17) USER MOD Single : A 54 HIS : no HE2:sc= 1.06 K(o=1.1,f=-5.7!) USER MOD ----------------------------------------------------------------- ATOM 153 N GLU A 10 9.970 -5.024 13.962 1.00 0.00 N ATOM 154 CA GLU A 10 10.289 -3.846 14.771 1.00 0.00 C ATOM 155 C GLU A 10 11.752 -3.860 15.197 1.00 0.00 C ATOM 156 O GLU A 10 12.403 -2.821 15.238 1.00 0.00 O ATOM 157 CB GLU A 10 9.413 -3.762 16.026 1.00 0.00 C ATOM 158 CG GLU A 10 7.923 -3.889 15.764 1.00 0.00 C ATOM 159 CD GLU A 10 7.454 -5.330 15.778 1.00 0.00 C ATOM 160 OE1 GLU A 10 7.582 -6.015 14.744 1.00 0.00 O ATOM 161 OE2 GLU A 10 6.958 -5.785 16.830 1.00 0.00 O ATOM 0 HA GLU A 10 10.093 -2.975 14.145 1.00 0.00 H new ATOM 0 HB2 GLU A 10 9.716 -4.548 16.718 1.00 0.00 H new ATOM 0 HB3 GLU A 10 9.602 -2.810 16.522 1.00 0.00 H new ATOM 0 HG2 GLU A 10 7.375 -3.324 16.518 1.00 0.00 H new ATOM 0 HG3 GLU A 10 7.688 -3.443 14.798 1.00 0.00 H new ATOM 168 N VAL A 11 12.257 -5.049 15.505 1.00 0.00 N ATOM 169 CA VAL A 11 13.641 -5.217 15.930 1.00 0.00 C ATOM 170 C VAL A 11 14.596 -4.814 14.812 1.00 0.00 C ATOM 171 O VAL A 11 15.584 -4.114 15.042 1.00 0.00 O ATOM 172 CB VAL A 11 13.921 -6.680 16.344 1.00 0.00 C ATOM 173 CG1 VAL A 11 15.380 -6.874 16.723 1.00 0.00 C ATOM 174 CG2 VAL A 11 13.015 -7.091 17.491 1.00 0.00 C ATOM 0 H VAL A 11 11.723 -5.917 15.468 1.00 0.00 H new ATOM 0 HA VAL A 11 13.803 -4.571 16.793 1.00 0.00 H new ATOM 0 HB VAL A 11 13.709 -7.318 15.486 1.00 0.00 H new ATOM 0 HG11 VAL A 11 15.547 -7.912 17.010 1.00 0.00 H new ATOM 0 HG12 VAL A 11 16.013 -6.627 15.871 1.00 0.00 H new ATOM 0 HG13 VAL A 11 15.628 -6.222 17.561 1.00 0.00 H new ATOM 0 HG21 VAL A 11 13.226 -8.124 17.769 1.00 0.00 H new ATOM 0 HG22 VAL A 11 13.194 -6.441 18.347 1.00 0.00 H new ATOM 0 HG23 VAL A 11 11.974 -7.004 17.181 1.00 0.00 H new ATOM 184 N ARG A 12 14.278 -5.247 13.596 1.00 0.00 N ATOM 185 CA ARG A 12 15.103 -4.947 12.432 1.00 0.00 C ATOM 186 C ARG A 12 15.109 -3.445 12.164 1.00 0.00 C ATOM 187 O ARG A 12 16.165 -2.843 11.959 1.00 0.00 O ATOM 188 CB ARG A 12 14.581 -5.698 11.201 1.00 0.00 C ATOM 189 CG ARG A 12 14.326 -7.173 11.460 1.00 0.00 C ATOM 190 CD ARG A 12 13.720 -7.859 10.249 1.00 0.00 C ATOM 191 NE ARG A 12 13.061 -9.111 10.615 1.00 0.00 N ATOM 192 CZ ARG A 12 12.217 -9.772 9.825 1.00 0.00 C ATOM 193 NH1 ARG A 12 12.005 -9.370 8.576 1.00 0.00 N ATOM 194 NH2 ARG A 12 11.601 -10.856 10.281 1.00 0.00 N ATOM 0 H ARG A 12 13.452 -5.809 13.391 1.00 0.00 H new ATOM 0 HA ARG A 12 16.123 -5.274 12.635 1.00 0.00 H new ATOM 0 HB2 ARG A 12 13.656 -5.230 10.864 1.00 0.00 H new ATOM 0 HB3 ARG A 12 15.303 -5.598 10.390 1.00 0.00 H new ATOM 0 HG2 ARG A 12 15.263 -7.663 11.725 1.00 0.00 H new ATOM 0 HG3 ARG A 12 13.656 -7.282 12.313 1.00 0.00 H new ATOM 0 HD2 ARG A 12 12.999 -7.193 9.775 1.00 0.00 H new ATOM 0 HD3 ARG A 12 14.500 -8.059 9.515 1.00 0.00 H new ATOM 0 HE ARG A 12 13.260 -9.504 11.535 1.00 0.00 H new ATOM 0 HH11 ARG A 12 12.491 -8.549 8.215 1.00 0.00 H new ATOM 0 HH12 ARG A 12 11.357 -9.883 7.978 1.00 0.00 H new ATOM 0 HH21 ARG A 12 11.775 -11.179 11.233 1.00 0.00 H new ATOM 0 HH22 ARG A 12 10.954 -11.366 9.680 1.00 0.00 H new ATOM 208 N GLN A 13 13.917 -2.843 12.188 1.00 0.00 N ATOM 209 CA GLN A 13 13.772 -1.405 11.984 1.00 0.00 C ATOM 210 C GLN A 13 14.493 -0.635 13.083 1.00 0.00 C ATOM 211 O GLN A 13 15.159 0.370 12.817 1.00 0.00 O ATOM 212 CB GLN A 13 12.293 -1.007 11.972 1.00 0.00 C ATOM 213 CG GLN A 13 11.461 -1.743 10.934 1.00 0.00 C ATOM 214 CD GLN A 13 10.016 -1.286 10.927 1.00 0.00 C ATOM 215 OE1 GLN A 13 9.801 -0.017 11.231 1.00 0.00 O flip ATOM 216 NE2 GLN A 13 9.102 -2.065 10.643 1.00 0.00 N flip ATOM 0 H GLN A 13 13.037 -3.334 12.348 1.00 0.00 H new ATOM 0 HA GLN A 13 14.216 -1.157 11.020 1.00 0.00 H new ATOM 0 HB2 GLN A 13 11.870 -1.192 12.959 1.00 0.00 H new ATOM 0 HB3 GLN A 13 12.218 0.065 11.789 1.00 0.00 H new ATOM 0 HG2 GLN A 13 11.894 -1.586 9.946 1.00 0.00 H new ATOM 0 HG3 GLN A 13 11.500 -2.814 11.133 1.00 0.00 H new ATOM 0 HE21 GLN A 13 9.312 -3.037 10.415 1.00 0.00 H new ATOM 0 HE22 GLN A 13 8.136 -1.737 10.637 1.00 0.00 H new ATOM 225 N ARG A 14 14.353 -1.123 14.314 1.00 0.00 N ATOM 226 CA ARG A 14 14.996 -0.516 15.473 1.00 0.00 C ATOM 227 C ARG A 14 16.501 -0.444 15.265 1.00 0.00 C ATOM 228 O ARG A 14 17.105 0.618 15.408 1.00 0.00 O ATOM 229 CB ARG A 14 14.699 -1.332 16.737 1.00 0.00 C ATOM 230 CG ARG A 14 15.029 -0.610 18.035 1.00 0.00 C ATOM 231 CD ARG A 14 13.936 0.376 18.407 1.00 0.00 C ATOM 232 NE ARG A 14 12.673 -0.306 18.691 1.00 0.00 N ATOM 233 CZ ARG A 14 11.501 0.022 18.149 1.00 0.00 C ATOM 234 NH1 ARG A 14 11.409 1.055 17.318 1.00 0.00 N ATOM 235 NH2 ARG A 14 10.421 -0.682 18.456 1.00 0.00 N ATOM 0 H ARG A 14 13.793 -1.947 14.534 1.00 0.00 H new ATOM 0 HA ARG A 14 14.599 0.492 15.593 1.00 0.00 H new ATOM 0 HB2 ARG A 14 13.643 -1.602 16.742 1.00 0.00 H new ATOM 0 HB3 ARG A 14 15.266 -2.262 16.697 1.00 0.00 H new ATOM 0 HG2 ARG A 14 15.155 -1.337 18.837 1.00 0.00 H new ATOM 0 HG3 ARG A 14 15.978 -0.083 17.930 1.00 0.00 H new ATOM 0 HD2 ARG A 14 14.245 0.951 19.280 1.00 0.00 H new ATOM 0 HD3 ARG A 14 13.792 1.086 17.593 1.00 0.00 H new ATOM 0 HE ARG A 14 12.691 -1.085 19.349 1.00 0.00 H new ATOM 0 HH11 ARG A 14 12.239 1.603 17.091 1.00 0.00 H new ATOM 0 HH12 ARG A 14 10.508 1.300 16.907 1.00 0.00 H new ATOM 0 HH21 ARG A 14 10.491 -1.468 19.103 1.00 0.00 H new ATOM 0 HH22 ARG A 14 9.520 -0.438 18.046 1.00 0.00 H new ATOM 249 N ALA A 15 17.090 -1.581 14.908 1.00 0.00 N ATOM 250 CA ALA A 15 18.529 -1.683 14.716 1.00 0.00 C ATOM 251 C ALA A 15 19.025 -0.672 13.692 1.00 0.00 C ATOM 252 O ALA A 15 19.911 0.128 13.982 1.00 0.00 O ATOM 253 CB ALA A 15 18.902 -3.096 14.299 1.00 0.00 C ATOM 0 H ALA A 15 16.585 -2.452 14.745 1.00 0.00 H new ATOM 0 HA ALA A 15 19.015 -1.456 15.665 1.00 0.00 H new ATOM 0 HB1 ALA A 15 19.981 -3.161 14.158 1.00 0.00 H new ATOM 0 HB2 ALA A 15 18.594 -3.797 15.075 1.00 0.00 H new ATOM 0 HB3 ALA A 15 18.398 -3.345 13.365 1.00 0.00 H new ATOM 259 N VAL A 16 18.425 -0.697 12.506 1.00 0.00 N ATOM 260 CA VAL A 16 18.825 0.198 11.421 1.00 0.00 C ATOM 261 C VAL A 16 18.723 1.658 11.853 1.00 0.00 C ATOM 262 O VAL A 16 19.637 2.451 11.616 1.00 0.00 O ATOM 263 CB VAL A 16 17.966 -0.020 10.155 1.00 0.00 C ATOM 264 CG1 VAL A 16 18.387 0.931 9.043 1.00 0.00 C ATOM 265 CG2 VAL A 16 18.053 -1.466 9.687 1.00 0.00 C ATOM 0 H VAL A 16 17.659 -1.328 12.270 1.00 0.00 H new ATOM 0 HA VAL A 16 19.862 -0.038 11.183 1.00 0.00 H new ATOM 0 HB VAL A 16 16.928 0.195 10.410 1.00 0.00 H new ATOM 0 HG11 VAL A 16 17.768 0.758 8.163 1.00 0.00 H new ATOM 0 HG12 VAL A 16 18.262 1.961 9.378 1.00 0.00 H new ATOM 0 HG13 VAL A 16 19.433 0.756 8.791 1.00 0.00 H new ATOM 0 HG21 VAL A 16 17.441 -1.597 8.795 1.00 0.00 H new ATOM 0 HG22 VAL A 16 19.089 -1.712 9.455 1.00 0.00 H new ATOM 0 HG23 VAL A 16 17.691 -2.126 10.475 1.00 0.00 H new ATOM 275 N ARG A 17 17.623 2.003 12.513 1.00 0.00 N ATOM 276 CA ARG A 17 17.408 3.371 12.969 1.00 0.00 C ATOM 277 C ARG A 17 18.455 3.772 14.003 1.00 0.00 C ATOM 278 O ARG A 17 19.045 4.848 13.906 1.00 0.00 O ATOM 279 CB ARG A 17 15.998 3.538 13.542 1.00 0.00 C ATOM 280 CG ARG A 17 15.770 4.887 14.206 1.00 0.00 C ATOM 281 CD ARG A 17 14.306 5.099 14.551 1.00 0.00 C ATOM 282 NE ARG A 17 14.108 6.273 15.398 1.00 0.00 N ATOM 283 CZ ARG A 17 13.919 7.509 14.939 1.00 0.00 C ATOM 284 NH1 ARG A 17 13.979 7.767 13.636 1.00 0.00 N ATOM 285 NH2 ARG A 17 13.685 8.493 15.793 1.00 0.00 N ATOM 0 H ARG A 17 16.869 1.356 12.744 1.00 0.00 H new ATOM 0 HA ARG A 17 17.509 4.031 12.107 1.00 0.00 H new ATOM 0 HB2 ARG A 17 15.271 3.409 12.740 1.00 0.00 H new ATOM 0 HB3 ARG A 17 15.814 2.748 14.270 1.00 0.00 H new ATOM 0 HG2 ARG A 17 16.372 4.953 15.113 1.00 0.00 H new ATOM 0 HG3 ARG A 17 16.107 5.682 13.541 1.00 0.00 H new ATOM 0 HD2 ARG A 17 13.730 5.213 13.633 1.00 0.00 H new ATOM 0 HD3 ARG A 17 13.922 4.215 15.061 1.00 0.00 H new ATOM 0 HE ARG A 17 14.115 6.137 16.409 1.00 0.00 H new ATOM 0 HH11 ARG A 17 14.172 7.014 12.975 1.00 0.00 H new ATOM 0 HH12 ARG A 17 13.832 8.718 13.297 1.00 0.00 H new ATOM 0 HH21 ARG A 17 13.651 8.302 16.794 1.00 0.00 H new ATOM 0 HH22 ARG A 17 13.539 9.442 15.450 1.00 0.00 H new ATOM 299 N MET A 18 18.701 2.895 14.973 1.00 0.00 N ATOM 300 CA MET A 18 19.680 3.169 16.022 1.00 0.00 C ATOM 301 C MET A 18 21.071 3.362 15.431 1.00 0.00 C ATOM 302 O MET A 18 21.859 4.177 15.918 1.00 0.00 O ATOM 303 CB MET A 18 19.713 2.038 17.056 1.00 0.00 C ATOM 304 CG MET A 18 18.435 1.902 17.867 1.00 0.00 C ATOM 305 SD MET A 18 18.539 0.605 19.116 1.00 0.00 S ATOM 306 CE MET A 18 19.877 1.223 20.137 1.00 0.00 C ATOM 0 H MET A 18 18.237 1.990 15.055 1.00 0.00 H new ATOM 0 HA MET A 18 19.375 4.090 16.519 1.00 0.00 H new ATOM 0 HB2 MET A 18 19.907 1.096 16.543 1.00 0.00 H new ATOM 0 HB3 MET A 18 20.547 2.207 17.737 1.00 0.00 H new ATOM 0 HG2 MET A 18 18.215 2.852 18.353 1.00 0.00 H new ATOM 0 HG3 MET A 18 17.604 1.688 17.195 1.00 0.00 H new ATOM 0 HE1 MET A 18 19.888 0.687 21.086 1.00 0.00 H new ATOM 0 HE2 MET A 18 20.826 1.072 19.623 1.00 0.00 H new ATOM 0 HE3 MET A 18 19.731 2.287 20.323 1.00 0.00 H new ATOM 316 N VAL A 19 21.369 2.604 14.381 1.00 0.00 N ATOM 317 CA VAL A 19 22.635 2.742 13.680 1.00 0.00 C ATOM 318 C VAL A 19 22.743 4.123 13.044 1.00 0.00 C ATOM 319 O VAL A 19 23.787 4.764 13.120 1.00 0.00 O ATOM 320 CB VAL A 19 22.816 1.654 12.597 1.00 0.00 C ATOM 321 CG1 VAL A 19 24.066 1.911 11.770 1.00 0.00 C ATOM 322 CG2 VAL A 19 22.882 0.268 13.226 1.00 0.00 C ATOM 0 H VAL A 19 20.750 1.889 13.999 1.00 0.00 H new ATOM 0 HA VAL A 19 23.428 2.618 14.418 1.00 0.00 H new ATOM 0 HB VAL A 19 21.949 1.697 11.937 1.00 0.00 H new ATOM 0 HG11 VAL A 19 24.170 1.131 11.016 1.00 0.00 H new ATOM 0 HG12 VAL A 19 23.985 2.881 11.280 1.00 0.00 H new ATOM 0 HG13 VAL A 19 24.940 1.905 12.421 1.00 0.00 H new ATOM 0 HG21 VAL A 19 23.010 -0.481 12.444 1.00 0.00 H new ATOM 0 HG22 VAL A 19 23.726 0.221 13.915 1.00 0.00 H new ATOM 0 HG23 VAL A 19 21.958 0.071 13.770 1.00 0.00 H new ATOM 332 N LEU A 20 21.651 4.585 12.445 1.00 0.00 N ATOM 333 CA LEU A 20 21.619 5.900 11.815 1.00 0.00 C ATOM 334 C LEU A 20 21.734 7.005 12.862 1.00 0.00 C ATOM 335 O LEU A 20 22.462 7.986 12.671 1.00 0.00 O ATOM 336 CB LEU A 20 20.332 6.069 11.005 1.00 0.00 C ATOM 337 CG LEU A 20 20.159 5.077 9.851 1.00 0.00 C ATOM 338 CD1 LEU A 20 18.812 5.278 9.177 1.00 0.00 C ATOM 339 CD2 LEU A 20 21.287 5.224 8.839 1.00 0.00 C ATOM 0 H LEU A 20 20.774 4.067 12.382 1.00 0.00 H new ATOM 0 HA LEU A 20 22.472 5.977 11.140 1.00 0.00 H new ATOM 0 HB2 LEU A 20 19.481 5.971 11.679 1.00 0.00 H new ATOM 0 HB3 LEU A 20 20.305 7.081 10.601 1.00 0.00 H new ATOM 0 HG LEU A 20 20.197 4.067 10.260 1.00 0.00 H new ATOM 0 HD11 LEU A 20 18.704 4.566 8.359 1.00 0.00 H new ATOM 0 HD12 LEU A 20 18.015 5.120 9.903 1.00 0.00 H new ATOM 0 HD13 LEU A 20 18.749 6.293 8.785 1.00 0.00 H new ATOM 0 HD21 LEU A 20 21.144 4.510 8.028 1.00 0.00 H new ATOM 0 HD22 LEU A 20 21.284 6.237 8.435 1.00 0.00 H new ATOM 0 HD23 LEU A 20 22.242 5.031 9.328 1.00 0.00 H new ATOM 351 N GLU A 21 21.022 6.838 13.970 1.00 0.00 N ATOM 352 CA GLU A 21 21.085 7.789 15.068 1.00 0.00 C ATOM 353 C GLU A 21 22.523 7.924 15.561 1.00 0.00 C ATOM 354 O GLU A 21 23.025 9.034 15.753 1.00 0.00 O ATOM 355 CB GLU A 21 20.169 7.346 16.211 1.00 0.00 C ATOM 356 CG GLU A 21 18.706 7.259 15.812 1.00 0.00 C ATOM 357 CD GLU A 21 17.819 6.850 16.965 1.00 0.00 C ATOM 358 OE1 GLU A 21 17.341 7.743 17.697 1.00 0.00 O ATOM 359 OE2 GLU A 21 17.602 5.637 17.155 1.00 0.00 O ATOM 0 H GLU A 21 20.394 6.051 14.130 1.00 0.00 H new ATOM 0 HA GLU A 21 20.744 8.760 14.710 1.00 0.00 H new ATOM 0 HB2 GLU A 21 20.498 6.372 16.574 1.00 0.00 H new ATOM 0 HB3 GLU A 21 20.271 8.046 17.040 1.00 0.00 H new ATOM 0 HG2 GLU A 21 18.378 8.226 15.430 1.00 0.00 H new ATOM 0 HG3 GLU A 21 18.596 6.541 14.999 1.00 0.00 H new ATOM 366 N SER A 22 23.191 6.789 15.716 1.00 0.00 N ATOM 367 CA SER A 22 24.572 6.771 16.175 1.00 0.00 C ATOM 368 C SER A 22 25.533 7.121 15.036 1.00 0.00 C ATOM 369 O SER A 22 26.692 7.451 15.272 1.00 0.00 O ATOM 370 CB SER A 22 24.907 5.397 16.754 1.00 0.00 C ATOM 371 OG SER A 22 23.954 5.016 17.732 1.00 0.00 O ATOM 0 H SER A 22 22.797 5.867 15.530 1.00 0.00 H new ATOM 0 HA SER A 22 24.689 7.524 16.954 1.00 0.00 H new ATOM 0 HB2 SER A 22 24.930 4.656 15.955 1.00 0.00 H new ATOM 0 HB3 SER A 22 25.902 5.418 17.198 1.00 0.00 H new ATOM 0 HG SER A 22 23.142 4.693 17.289 1.00 0.00 H new ATOM 377 N GLN A 23 25.045 7.040 13.802 1.00 0.00 N ATOM 378 CA GLN A 23 25.826 7.429 12.630 1.00 0.00 C ATOM 379 C GLN A 23 26.049 8.935 12.646 1.00 0.00 C ATOM 380 O GLN A 23 27.044 9.437 12.133 1.00 0.00 O ATOM 381 CB GLN A 23 25.108 7.010 11.338 1.00 0.00 C ATOM 382 CG GLN A 23 25.879 7.328 10.064 1.00 0.00 C ATOM 383 CD GLN A 23 27.084 6.431 9.857 1.00 0.00 C ATOM 384 OE1 GLN A 23 26.894 5.345 9.125 1.00 0.00 O flip ATOM 385 NE2 GLN A 23 28.185 6.724 10.326 1.00 0.00 N flip ATOM 0 H GLN A 23 24.106 6.706 13.586 1.00 0.00 H new ATOM 0 HA GLN A 23 26.790 6.922 12.662 1.00 0.00 H new ATOM 0 HB2 GLN A 23 24.915 5.938 11.374 1.00 0.00 H new ATOM 0 HB3 GLN A 23 24.139 7.507 11.297 1.00 0.00 H new ATOM 0 HG2 GLN A 23 25.211 7.231 9.208 1.00 0.00 H new ATOM 0 HG3 GLN A 23 26.208 8.367 10.096 1.00 0.00 H new ATOM 0 HE21 GLN A 23 28.292 7.570 10.886 1.00 0.00 H new ATOM 0 HE22 GLN A 23 28.989 6.121 10.155 1.00 0.00 H new ATOM 394 N GLY A 24 25.107 9.650 13.245 1.00 0.00 N ATOM 395 CA GLY A 24 25.263 11.082 13.431 1.00 0.00 C ATOM 396 C GLY A 24 26.198 11.421 14.584 1.00 0.00 C ATOM 397 O GLY A 24 26.383 12.589 14.923 1.00 0.00 O ATOM 0 H GLY A 24 24.235 9.264 13.607 1.00 0.00 H new ATOM 0 HA2 GLY A 24 25.648 11.525 12.513 1.00 0.00 H new ATOM 0 HA3 GLY A 24 24.287 11.530 13.615 1.00 0.00 H new ATOM 401 N GLU A 25 26.782 10.396 15.194 1.00 0.00 N ATOM 402 CA GLU A 25 27.690 10.579 16.322 1.00 0.00 C ATOM 403 C GLU A 25 29.057 9.980 16.009 1.00 0.00 C ATOM 404 O GLU A 25 30.094 10.598 16.262 1.00 0.00 O ATOM 405 CB GLU A 25 27.107 9.934 17.578 1.00 0.00 C ATOM 406 CG GLU A 25 25.755 10.495 17.974 1.00 0.00 C ATOM 407 CD GLU A 25 25.152 9.768 19.153 1.00 0.00 C ATOM 408 OE1 GLU A 25 25.457 10.134 20.303 1.00 0.00 O ATOM 409 OE2 GLU A 25 24.372 8.817 18.935 1.00 0.00 O ATOM 0 H GLU A 25 26.642 9.422 14.924 1.00 0.00 H new ATOM 0 HA GLU A 25 27.812 11.648 16.499 1.00 0.00 H new ATOM 0 HB2 GLU A 25 27.012 8.860 17.415 1.00 0.00 H new ATOM 0 HB3 GLU A 25 27.805 10.071 18.404 1.00 0.00 H new ATOM 0 HG2 GLU A 25 25.861 11.552 18.218 1.00 0.00 H new ATOM 0 HG3 GLU A 25 25.075 10.430 17.125 1.00 0.00 H new ATOM 416 N TYR A 26 29.050 8.773 15.462 1.00 0.00 N ATOM 417 CA TYR A 26 30.279 8.107 15.055 1.00 0.00 C ATOM 418 C TYR A 26 30.672 8.530 13.649 1.00 0.00 C ATOM 419 O TYR A 26 29.828 8.933 12.855 1.00 0.00 O ATOM 420 CB TYR A 26 30.109 6.585 15.095 1.00 0.00 C ATOM 421 CG TYR A 26 30.017 6.006 16.488 1.00 0.00 C ATOM 422 CD1 TYR A 26 31.163 5.783 17.239 1.00 0.00 C ATOM 423 CD2 TYR A 26 28.790 5.672 17.047 1.00 0.00 C ATOM 424 CE1 TYR A 26 31.091 5.240 18.505 1.00 0.00 C ATOM 425 CE2 TYR A 26 28.709 5.132 18.316 1.00 0.00 C ATOM 426 CZ TYR A 26 29.864 4.919 19.040 1.00 0.00 C ATOM 427 OH TYR A 26 29.793 4.370 20.298 1.00 0.00 O ATOM 0 H TYR A 26 28.202 8.233 15.289 1.00 0.00 H new ATOM 0 HA TYR A 26 31.064 8.397 15.753 1.00 0.00 H new ATOM 0 HB2 TYR A 26 29.208 6.317 14.543 1.00 0.00 H new ATOM 0 HB3 TYR A 26 30.950 6.123 14.577 1.00 0.00 H new ATOM 0 HD1 TYR A 26 32.127 6.039 16.825 1.00 0.00 H new ATOM 0 HD2 TYR A 26 27.885 5.837 16.481 1.00 0.00 H new ATOM 0 HE1 TYR A 26 31.993 5.068 19.074 1.00 0.00 H new ATOM 0 HE2 TYR A 26 27.748 4.878 18.738 1.00 0.00 H new ATOM 0 HH TYR A 26 28.856 4.203 20.529 1.00 0.00 H new ATOM 437 N ASP A 27 31.955 8.444 13.350 1.00 0.00 N ATOM 438 CA ASP A 27 32.433 8.723 12.003 1.00 0.00 C ATOM 439 C ASP A 27 32.454 7.435 11.195 1.00 0.00 C ATOM 440 O ASP A 27 32.426 7.450 9.964 1.00 0.00 O ATOM 441 CB ASP A 27 33.838 9.331 12.033 1.00 0.00 C ATOM 442 CG ASP A 27 34.884 8.338 12.499 1.00 0.00 C ATOM 443 OD1 ASP A 27 35.065 8.192 13.722 1.00 0.00 O ATOM 444 OD2 ASP A 27 35.519 7.685 11.642 1.00 0.00 O ATOM 0 H ASP A 27 32.683 8.185 14.015 1.00 0.00 H new ATOM 0 HA ASP A 27 31.757 9.442 11.540 1.00 0.00 H new ATOM 0 HB2 ASP A 27 34.098 9.689 11.037 1.00 0.00 H new ATOM 0 HB3 ASP A 27 33.843 10.198 12.694 1.00 0.00 H new ATOM 449 N SER A 28 32.498 6.317 11.906 1.00 0.00 N ATOM 450 CA SER A 28 32.564 5.011 11.280 1.00 0.00 C ATOM 451 C SER A 28 31.463 4.095 11.808 1.00 0.00 C ATOM 452 O SER A 28 31.422 3.769 13.000 1.00 0.00 O ATOM 453 CB SER A 28 33.939 4.385 11.523 1.00 0.00 C ATOM 454 OG SER A 28 34.968 5.162 10.929 1.00 0.00 O ATOM 0 H SER A 28 32.489 6.293 12.926 1.00 0.00 H new ATOM 0 HA SER A 28 32.413 5.135 10.208 1.00 0.00 H new ATOM 0 HB2 SER A 28 34.118 4.298 12.595 1.00 0.00 H new ATOM 0 HB3 SER A 28 33.959 3.375 11.113 1.00 0.00 H new ATOM 0 HG SER A 28 35.095 5.986 11.444 1.00 0.00 H new ATOM 460 N GLN A 29 30.578 3.685 10.903 1.00 0.00 N ATOM 461 CA GLN A 29 29.475 2.771 11.211 1.00 0.00 C ATOM 462 C GLN A 29 29.999 1.432 11.737 1.00 0.00 C ATOM 463 O GLN A 29 29.275 0.671 12.386 1.00 0.00 O ATOM 464 CB GLN A 29 28.640 2.566 9.941 1.00 0.00 C ATOM 465 CG GLN A 29 27.416 1.685 10.114 1.00 0.00 C ATOM 466 CD GLN A 29 26.573 1.622 8.852 1.00 0.00 C ATOM 467 OE1 GLN A 29 25.361 1.449 8.911 1.00 0.00 O ATOM 468 NE2 GLN A 29 27.208 1.773 7.699 1.00 0.00 N ATOM 0 H GLN A 29 30.604 3.979 9.927 1.00 0.00 H new ATOM 0 HA GLN A 29 28.854 3.205 11.995 1.00 0.00 H new ATOM 0 HB2 GLN A 29 28.319 3.541 9.574 1.00 0.00 H new ATOM 0 HB3 GLN A 29 29.277 2.130 9.172 1.00 0.00 H new ATOM 0 HG2 GLN A 29 27.731 0.678 10.390 1.00 0.00 H new ATOM 0 HG3 GLN A 29 26.809 2.066 10.936 1.00 0.00 H new ATOM 0 HE21 GLN A 29 28.218 1.915 7.688 1.00 0.00 H new ATOM 0 HE22 GLN A 29 26.687 1.747 6.823 1.00 0.00 H new ATOM 477 N TRP A 30 31.271 1.173 11.461 1.00 0.00 N ATOM 478 CA TRP A 30 31.962 -0.026 11.925 1.00 0.00 C ATOM 479 C TRP A 30 31.805 -0.184 13.441 1.00 0.00 C ATOM 480 O TRP A 30 31.494 -1.268 13.940 1.00 0.00 O ATOM 481 CB TRP A 30 33.447 0.089 11.557 1.00 0.00 C ATOM 482 CG TRP A 30 34.214 -1.199 11.624 1.00 0.00 C ATOM 483 CD1 TRP A 30 34.514 -1.928 12.741 1.00 0.00 C ATOM 484 CD2 TRP A 30 34.801 -1.899 10.520 1.00 0.00 C ATOM 485 NE1 TRP A 30 35.250 -3.036 12.394 1.00 0.00 N ATOM 486 CE2 TRP A 30 35.438 -3.040 11.036 1.00 0.00 C ATOM 487 CE3 TRP A 30 34.844 -1.669 9.141 1.00 0.00 C ATOM 488 CZ2 TRP A 30 36.117 -3.948 10.220 1.00 0.00 C ATOM 489 CZ3 TRP A 30 35.516 -2.567 8.335 1.00 0.00 C ATOM 490 CH2 TRP A 30 36.143 -3.695 8.873 1.00 0.00 C ATOM 0 H TRP A 30 31.858 1.794 10.904 1.00 0.00 H new ATOM 0 HA TRP A 30 31.528 -0.904 11.447 1.00 0.00 H new ATOM 0 HB2 TRP A 30 33.526 0.491 10.547 1.00 0.00 H new ATOM 0 HB3 TRP A 30 33.917 0.811 12.225 1.00 0.00 H new ATOM 0 HD1 TRP A 30 34.217 -1.671 13.747 1.00 0.00 H new ATOM 0 HE1 TRP A 30 35.600 -3.741 13.042 1.00 0.00 H new ATOM 0 HE3 TRP A 30 34.360 -0.803 8.714 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 36.604 -4.818 10.635 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 35.558 -2.395 7.270 1.00 0.00 H new ATOM 0 HH2 TRP A 30 36.657 -4.380 8.215 1.00 0.00 H new ATOM 501 N ALA A 31 32.002 0.917 14.161 1.00 0.00 N ATOM 502 CA ALA A 31 31.919 0.912 15.617 1.00 0.00 C ATOM 503 C ALA A 31 30.466 0.854 16.077 1.00 0.00 C ATOM 504 O ALA A 31 30.153 0.298 17.130 1.00 0.00 O ATOM 505 CB ALA A 31 32.611 2.146 16.188 1.00 0.00 C ATOM 0 H ALA A 31 32.221 1.827 13.757 1.00 0.00 H new ATOM 0 HA ALA A 31 32.427 0.022 15.988 1.00 0.00 H new ATOM 0 HB1 ALA A 31 32.542 2.131 17.276 1.00 0.00 H new ATOM 0 HB2 ALA A 31 33.660 2.145 15.891 1.00 0.00 H new ATOM 0 HB3 ALA A 31 32.126 3.044 15.806 1.00 0.00 H new ATOM 511 N THR A 32 29.586 1.422 15.267 1.00 0.00 N ATOM 512 CA THR A 32 28.166 1.465 15.567 1.00 0.00 C ATOM 513 C THR A 32 27.581 0.053 15.652 1.00 0.00 C ATOM 514 O THR A 32 26.897 -0.294 16.621 1.00 0.00 O ATOM 515 CB THR A 32 27.419 2.268 14.489 1.00 0.00 C ATOM 516 OG1 THR A 32 28.138 3.475 14.203 1.00 0.00 O ATOM 517 CG2 THR A 32 26.015 2.615 14.947 1.00 0.00 C ATOM 0 H THR A 32 29.838 1.866 14.384 1.00 0.00 H new ATOM 0 HA THR A 32 28.041 1.953 16.534 1.00 0.00 H new ATOM 0 HB THR A 32 27.350 1.655 13.591 1.00 0.00 H new ATOM 0 HG1 THR A 32 28.243 3.996 15.026 1.00 0.00 H new ATOM 0 HG21 THR A 32 25.508 3.183 14.167 1.00 0.00 H new ATOM 0 HG22 THR A 32 25.461 1.698 15.147 1.00 0.00 H new ATOM 0 HG23 THR A 32 26.066 3.214 15.856 1.00 0.00 H new ATOM 525 N ILE A 33 27.877 -0.759 14.641 1.00 0.00 N ATOM 526 CA ILE A 33 27.403 -2.140 14.580 1.00 0.00 C ATOM 527 C ILE A 33 27.814 -2.918 15.830 1.00 0.00 C ATOM 528 O ILE A 33 26.992 -3.573 16.472 1.00 0.00 O ATOM 529 CB ILE A 33 27.956 -2.864 13.329 1.00 0.00 C ATOM 530 CG1 ILE A 33 27.441 -2.194 12.052 1.00 0.00 C ATOM 531 CG2 ILE A 33 27.580 -4.342 13.343 1.00 0.00 C ATOM 532 CD1 ILE A 33 28.076 -2.732 10.788 1.00 0.00 C ATOM 0 H ILE A 33 28.449 -0.481 13.844 1.00 0.00 H new ATOM 0 HA ILE A 33 26.315 -2.104 14.522 1.00 0.00 H new ATOM 0 HB ILE A 33 29.043 -2.790 13.348 1.00 0.00 H new ATOM 0 HG12 ILE A 33 26.361 -2.328 11.992 1.00 0.00 H new ATOM 0 HG13 ILE A 33 27.626 -1.122 12.114 1.00 0.00 H new ATOM 0 HG21 ILE A 33 27.981 -4.828 12.453 1.00 0.00 H new ATOM 0 HG22 ILE A 33 27.996 -4.815 14.233 1.00 0.00 H new ATOM 0 HG23 ILE A 33 26.495 -4.441 13.353 1.00 0.00 H new ATOM 0 HD11 ILE A 33 27.664 -2.212 9.924 1.00 0.00 H new ATOM 0 HD12 ILE A 33 29.154 -2.574 10.827 1.00 0.00 H new ATOM 0 HD13 ILE A 33 27.869 -3.799 10.702 1.00 0.00 H new ATOM 544 N CYS A 34 29.084 -2.796 16.190 1.00 0.00 N ATOM 545 CA CYS A 34 29.667 -3.571 17.282 1.00 0.00 C ATOM 546 C CYS A 34 29.128 -3.138 18.648 1.00 0.00 C ATOM 547 O CYS A 34 29.296 -3.847 19.641 1.00 0.00 O ATOM 548 CB CYS A 34 31.187 -3.417 17.255 1.00 0.00 C ATOM 549 SG CYS A 34 31.940 -3.809 15.660 1.00 0.00 S ATOM 0 H CYS A 34 29.740 -2.160 15.736 1.00 0.00 H new ATOM 0 HA CYS A 34 29.389 -4.615 17.137 1.00 0.00 H new ATOM 0 HB2 CYS A 34 31.442 -2.392 17.523 1.00 0.00 H new ATOM 0 HB3 CYS A 34 31.621 -4.063 18.018 1.00 0.00 H new ATOM 0 HG CYS A 34 31.804 -2.797 14.855 1.00 0.00 H new ATOM 555 N SER A 35 28.488 -1.978 18.702 1.00 0.00 N ATOM 556 CA SER A 35 27.993 -1.452 19.969 1.00 0.00 C ATOM 557 C SER A 35 26.504 -1.752 20.164 1.00 0.00 C ATOM 558 O SER A 35 26.060 -2.030 21.278 1.00 0.00 O ATOM 559 CB SER A 35 28.246 0.054 20.040 1.00 0.00 C ATOM 560 OG SER A 35 29.614 0.343 19.794 1.00 0.00 O ATOM 0 H SER A 35 28.300 -1.387 17.892 1.00 0.00 H new ATOM 0 HA SER A 35 28.535 -1.949 20.774 1.00 0.00 H new ATOM 0 HB2 SER A 35 27.623 0.568 19.308 1.00 0.00 H new ATOM 0 HB3 SER A 35 27.960 0.430 21.022 1.00 0.00 H new ATOM 0 HG SER A 35 29.775 0.367 18.828 1.00 0.00 H new ATOM 566 N ILE A 36 25.741 -1.711 19.080 1.00 0.00 N ATOM 567 CA ILE A 36 24.292 -1.893 19.159 1.00 0.00 C ATOM 568 C ILE A 36 23.910 -3.374 19.126 1.00 0.00 C ATOM 569 O ILE A 36 22.896 -3.774 19.701 1.00 0.00 O ATOM 570 CB ILE A 36 23.575 -1.139 18.016 1.00 0.00 C ATOM 571 CG1 ILE A 36 23.941 0.344 18.067 1.00 0.00 C ATOM 572 CG2 ILE A 36 22.060 -1.319 18.102 1.00 0.00 C ATOM 573 CD1 ILE A 36 23.358 1.156 16.936 1.00 0.00 C ATOM 0 H ILE A 36 26.097 -1.554 18.137 1.00 0.00 H new ATOM 0 HA ILE A 36 23.968 -1.477 20.113 1.00 0.00 H new ATOM 0 HB ILE A 36 23.905 -1.557 17.065 1.00 0.00 H new ATOM 0 HG12 ILE A 36 23.599 0.760 19.014 1.00 0.00 H new ATOM 0 HG13 ILE A 36 25.027 0.441 18.049 1.00 0.00 H new ATOM 0 HG21 ILE A 36 21.582 -0.778 17.285 1.00 0.00 H new ATOM 0 HG22 ILE A 36 21.815 -2.378 18.027 1.00 0.00 H new ATOM 0 HG23 ILE A 36 21.701 -0.930 19.055 1.00 0.00 H new ATOM 0 HD11 ILE A 36 23.662 2.197 17.041 1.00 0.00 H new ATOM 0 HD12 ILE A 36 23.720 0.767 15.984 1.00 0.00 H new ATOM 0 HD13 ILE A 36 22.270 1.091 16.964 1.00 0.00 H new ATOM 585 N ALA A 37 24.738 -4.188 18.474 1.00 0.00 N ATOM 586 CA ALA A 37 24.475 -5.624 18.348 1.00 0.00 C ATOM 587 C ALA A 37 24.218 -6.304 19.705 1.00 0.00 C ATOM 588 O ALA A 37 23.195 -6.973 19.866 1.00 0.00 O ATOM 589 CB ALA A 37 25.616 -6.312 17.607 1.00 0.00 C ATOM 0 H ALA A 37 25.599 -3.879 18.023 1.00 0.00 H new ATOM 0 HA ALA A 37 23.558 -5.729 17.768 1.00 0.00 H new ATOM 0 HB1 ALA A 37 25.404 -7.378 17.522 1.00 0.00 H new ATOM 0 HB2 ALA A 37 25.715 -5.881 16.611 1.00 0.00 H new ATOM 0 HB3 ALA A 37 26.546 -6.169 18.158 1.00 0.00 H new ATOM 595 N PRO A 38 25.118 -6.146 20.707 1.00 0.00 N ATOM 596 CA PRO A 38 24.944 -6.785 22.018 1.00 0.00 C ATOM 597 C PRO A 38 23.791 -6.190 22.831 1.00 0.00 C ATOM 598 O PRO A 38 23.361 -6.775 23.825 1.00 0.00 O ATOM 599 CB PRO A 38 26.275 -6.529 22.727 1.00 0.00 C ATOM 600 CG PRO A 38 26.809 -5.300 22.086 1.00 0.00 C ATOM 601 CD PRO A 38 26.375 -5.370 20.650 1.00 0.00 C ATOM 0 HA PRO A 38 24.693 -7.840 21.909 1.00 0.00 H new ATOM 0 HB2 PRO A 38 26.133 -6.388 23.798 1.00 0.00 H new ATOM 0 HB3 PRO A 38 26.958 -7.369 22.604 1.00 0.00 H new ATOM 0 HG2 PRO A 38 26.419 -4.405 22.570 1.00 0.00 H new ATOM 0 HG3 PRO A 38 27.895 -5.257 22.165 1.00 0.00 H new ATOM 0 HD2 PRO A 38 26.215 -4.377 20.230 1.00 0.00 H new ATOM 0 HD3 PRO A 38 27.123 -5.862 20.028 1.00 0.00 H new ATOM 609 N LYS A 39 23.296 -5.029 22.412 1.00 0.00 N ATOM 610 CA LYS A 39 22.184 -4.383 23.099 1.00 0.00 C ATOM 611 C LYS A 39 20.881 -5.126 22.826 1.00 0.00 C ATOM 612 O LYS A 39 20.126 -5.444 23.748 1.00 0.00 O ATOM 613 CB LYS A 39 22.052 -2.919 22.660 1.00 0.00 C ATOM 614 CG LYS A 39 20.756 -2.262 23.110 1.00 0.00 C ATOM 615 CD LYS A 39 20.655 -2.188 24.623 1.00 0.00 C ATOM 616 CE LYS A 39 19.230 -1.905 25.074 1.00 0.00 C ATOM 617 NZ LYS A 39 18.669 -0.680 24.447 1.00 0.00 N ATOM 0 H LYS A 39 23.647 -4.518 21.602 1.00 0.00 H new ATOM 0 HA LYS A 39 22.388 -4.410 24.169 1.00 0.00 H new ATOM 0 HB2 LYS A 39 22.894 -2.352 23.057 1.00 0.00 H new ATOM 0 HB3 LYS A 39 22.117 -2.867 21.573 1.00 0.00 H new ATOM 0 HG2 LYS A 39 20.694 -1.257 22.692 1.00 0.00 H new ATOM 0 HG3 LYS A 39 19.909 -2.823 22.717 1.00 0.00 H new ATOM 0 HD2 LYS A 39 20.995 -3.128 25.058 1.00 0.00 H new ATOM 0 HD3 LYS A 39 21.317 -1.406 24.995 1.00 0.00 H new ATOM 0 HE2 LYS A 39 18.598 -2.758 24.827 1.00 0.00 H new ATOM 0 HE3 LYS A 39 19.210 -1.796 26.158 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 17.778 -0.425 24.919 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 19.348 0.102 24.544 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 18.488 -0.858 23.439 1.00 0.00 H new ATOM 631 N ILE A 40 20.618 -5.393 21.559 1.00 0.00 N ATOM 632 CA ILE A 40 19.391 -6.071 21.174 1.00 0.00 C ATOM 633 C ILE A 40 19.577 -7.584 21.241 1.00 0.00 C ATOM 634 O ILE A 40 18.617 -8.337 21.420 1.00 0.00 O ATOM 635 CB ILE A 40 18.948 -5.658 19.752 1.00 0.00 C ATOM 636 CG1 ILE A 40 18.941 -4.131 19.623 1.00 0.00 C ATOM 637 CG2 ILE A 40 17.568 -6.221 19.441 1.00 0.00 C ATOM 638 CD1 ILE A 40 18.582 -3.636 18.239 1.00 0.00 C ATOM 0 H ILE A 40 21.234 -5.153 20.782 1.00 0.00 H new ATOM 0 HA ILE A 40 18.611 -5.775 21.876 1.00 0.00 H new ATOM 0 HB ILE A 40 19.658 -6.067 19.033 1.00 0.00 H new ATOM 0 HG12 ILE A 40 18.232 -3.718 20.341 1.00 0.00 H new ATOM 0 HG13 ILE A 40 19.926 -3.749 19.891 1.00 0.00 H new ATOM 0 HG21 ILE A 40 17.271 -5.921 18.436 1.00 0.00 H new ATOM 0 HG22 ILE A 40 17.597 -7.309 19.501 1.00 0.00 H new ATOM 0 HG23 ILE A 40 16.847 -5.837 20.163 1.00 0.00 H new ATOM 0 HD11 ILE A 40 18.598 -2.546 18.227 1.00 0.00 H new ATOM 0 HD12 ILE A 40 19.304 -4.018 17.517 1.00 0.00 H new ATOM 0 HD13 ILE A 40 17.585 -3.987 17.974 1.00 0.00 H new ATOM 650 N GLY A 41 20.822 -8.021 21.119 1.00 0.00 N ATOM 651 CA GLY A 41 21.115 -9.438 21.147 1.00 0.00 C ATOM 652 C GLY A 41 20.977 -10.060 19.779 1.00 0.00 C ATOM 653 O GLY A 41 20.409 -11.142 19.627 1.00 0.00 O ATOM 0 H GLY A 41 21.636 -7.417 21.001 1.00 0.00 H new ATOM 0 HA2 GLY A 41 22.128 -9.594 21.518 1.00 0.00 H new ATOM 0 HA3 GLY A 41 20.441 -9.936 21.844 1.00 0.00 H new ATOM 657 N CYS A 42 21.487 -9.364 18.777 1.00 0.00 N ATOM 658 CA CYS A 42 21.405 -9.830 17.406 1.00 0.00 C ATOM 659 C CYS A 42 22.794 -9.950 16.801 1.00 0.00 C ATOM 660 O CYS A 42 23.725 -9.249 17.207 1.00 0.00 O ATOM 661 CB CYS A 42 20.546 -8.879 16.572 1.00 0.00 C ATOM 662 SG CYS A 42 18.850 -8.702 17.176 1.00 0.00 S ATOM 0 H CYS A 42 21.964 -8.470 18.890 1.00 0.00 H new ATOM 0 HA CYS A 42 20.939 -10.815 17.404 1.00 0.00 H new ATOM 0 HB2 CYS A 42 21.020 -7.897 16.555 1.00 0.00 H new ATOM 0 HB3 CYS A 42 20.519 -9.237 15.543 1.00 0.00 H new ATOM 0 HG CYS A 42 18.200 -7.877 16.410 1.00 0.00 H new ATOM 668 N THR A 43 22.928 -10.850 15.843 1.00 0.00 N ATOM 669 CA THR A 43 24.190 -11.070 15.160 1.00 0.00 C ATOM 670 C THR A 43 24.588 -9.855 14.323 1.00 0.00 C ATOM 671 O THR A 43 23.818 -9.389 13.482 1.00 0.00 O ATOM 672 CB THR A 43 24.088 -12.311 14.261 1.00 0.00 C ATOM 673 OG1 THR A 43 22.710 -12.547 13.935 1.00 0.00 O ATOM 674 CG2 THR A 43 24.673 -13.530 14.955 1.00 0.00 C ATOM 0 H THR A 43 22.168 -11.447 15.518 1.00 0.00 H new ATOM 0 HA THR A 43 24.960 -11.228 15.915 1.00 0.00 H new ATOM 0 HB THR A 43 24.657 -12.134 13.349 1.00 0.00 H new ATOM 0 HG1 THR A 43 22.315 -13.150 14.599 1.00 0.00 H new ATOM 0 HG21 THR A 43 24.590 -14.397 14.299 1.00 0.00 H new ATOM 0 HG22 THR A 43 25.723 -13.349 15.185 1.00 0.00 H new ATOM 0 HG23 THR A 43 24.127 -13.720 15.879 1.00 0.00 H new ATOM 682 N PRO A 44 25.804 -9.327 14.548 1.00 0.00 N ATOM 683 CA PRO A 44 26.313 -8.152 13.821 1.00 0.00 C ATOM 684 C PRO A 44 26.368 -8.388 12.316 1.00 0.00 C ATOM 685 O PRO A 44 26.211 -7.460 11.521 1.00 0.00 O ATOM 686 CB PRO A 44 27.724 -7.956 14.383 1.00 0.00 C ATOM 687 CG PRO A 44 27.725 -8.674 15.691 1.00 0.00 C ATOM 688 CD PRO A 44 26.780 -9.829 15.530 1.00 0.00 C ATOM 0 HA PRO A 44 25.669 -7.283 13.954 1.00 0.00 H new ATOM 0 HB2 PRO A 44 28.477 -8.364 13.709 1.00 0.00 H new ATOM 0 HB3 PRO A 44 27.953 -6.898 14.514 1.00 0.00 H new ATOM 0 HG2 PRO A 44 28.726 -9.022 15.944 1.00 0.00 H new ATOM 0 HG3 PRO A 44 27.403 -8.016 16.498 1.00 0.00 H new ATOM 0 HD2 PRO A 44 27.292 -10.721 15.170 1.00 0.00 H new ATOM 0 HD3 PRO A 44 26.303 -10.094 16.473 1.00 0.00 H new ATOM 696 N GLU A 45 26.580 -9.641 11.934 1.00 0.00 N ATOM 697 CA GLU A 45 26.635 -10.017 10.530 1.00 0.00 C ATOM 698 C GLU A 45 25.285 -9.790 9.862 1.00 0.00 C ATOM 699 O GLU A 45 25.212 -9.295 8.737 1.00 0.00 O ATOM 700 CB GLU A 45 27.058 -11.481 10.393 1.00 0.00 C ATOM 701 CG GLU A 45 28.368 -11.797 11.098 1.00 0.00 C ATOM 702 CD GLU A 45 29.490 -10.872 10.677 1.00 0.00 C ATOM 703 OE1 GLU A 45 30.185 -11.184 9.689 1.00 0.00 O ATOM 704 OE2 GLU A 45 29.676 -9.824 11.333 1.00 0.00 O ATOM 0 H GLU A 45 26.717 -10.417 12.582 1.00 0.00 H new ATOM 0 HA GLU A 45 27.374 -9.390 10.031 1.00 0.00 H new ATOM 0 HB2 GLU A 45 26.272 -12.118 10.798 1.00 0.00 H new ATOM 0 HB3 GLU A 45 27.154 -11.727 9.335 1.00 0.00 H new ATOM 0 HG2 GLU A 45 28.224 -11.722 12.176 1.00 0.00 H new ATOM 0 HG3 GLU A 45 28.652 -12.828 10.886 1.00 0.00 H new ATOM 711 N THR A 46 24.217 -10.131 10.571 1.00 0.00 N ATOM 712 CA THR A 46 22.869 -9.937 10.064 1.00 0.00 C ATOM 713 C THR A 46 22.553 -8.447 9.954 1.00 0.00 C ATOM 714 O THR A 46 21.834 -8.015 9.052 1.00 0.00 O ATOM 715 CB THR A 46 21.841 -10.617 10.981 1.00 0.00 C ATOM 716 OG1 THR A 46 22.334 -11.906 11.376 1.00 0.00 O ATOM 717 CG2 THR A 46 20.500 -10.777 10.277 1.00 0.00 C ATOM 0 H THR A 46 24.261 -10.545 11.502 1.00 0.00 H new ATOM 0 HA THR A 46 22.811 -10.390 9.074 1.00 0.00 H new ATOM 0 HB THR A 46 21.693 -9.989 11.860 1.00 0.00 H new ATOM 0 HG1 THR A 46 22.389 -11.950 12.353 1.00 0.00 H new ATOM 0 HG21 THR A 46 19.792 -11.261 10.949 1.00 0.00 H new ATOM 0 HG22 THR A 46 20.119 -9.796 9.993 1.00 0.00 H new ATOM 0 HG23 THR A 46 20.629 -11.389 9.384 1.00 0.00 H new ATOM 725 N LEU A 47 23.120 -7.664 10.867 1.00 0.00 N ATOM 726 CA LEU A 47 22.938 -6.220 10.853 1.00 0.00 C ATOM 727 C LEU A 47 23.544 -5.628 9.582 1.00 0.00 C ATOM 728 O LEU A 47 22.981 -4.708 8.991 1.00 0.00 O ATOM 729 CB LEU A 47 23.564 -5.587 12.099 1.00 0.00 C ATOM 730 CG LEU A 47 23.436 -4.064 12.208 1.00 0.00 C ATOM 731 CD1 LEU A 47 21.977 -3.635 12.156 1.00 0.00 C ATOM 732 CD2 LEU A 47 24.085 -3.572 13.492 1.00 0.00 C ATOM 0 H LEU A 47 23.709 -8.007 11.625 1.00 0.00 H new ATOM 0 HA LEU A 47 21.870 -6.001 10.863 1.00 0.00 H new ATOM 0 HB2 LEU A 47 23.106 -6.035 12.981 1.00 0.00 H new ATOM 0 HB3 LEU A 47 24.622 -5.847 12.123 1.00 0.00 H new ATOM 0 HG LEU A 47 23.952 -3.617 11.358 1.00 0.00 H new ATOM 0 HD11 LEU A 47 21.914 -2.550 12.235 1.00 0.00 H new ATOM 0 HD12 LEU A 47 21.537 -3.956 11.212 1.00 0.00 H new ATOM 0 HD13 LEU A 47 21.434 -4.091 12.983 1.00 0.00 H new ATOM 0 HD21 LEU A 47 23.987 -2.488 13.557 1.00 0.00 H new ATOM 0 HD22 LEU A 47 23.593 -4.033 14.348 1.00 0.00 H new ATOM 0 HD23 LEU A 47 25.141 -3.842 13.492 1.00 0.00 H new ATOM 744 N ARG A 48 24.682 -6.180 9.153 1.00 0.00 N ATOM 745 CA ARG A 48 25.304 -5.762 7.897 1.00 0.00 C ATOM 746 C ARG A 48 24.336 -5.977 6.733 1.00 0.00 C ATOM 747 O ARG A 48 24.256 -5.165 5.811 1.00 0.00 O ATOM 748 CB ARG A 48 26.589 -6.552 7.611 1.00 0.00 C ATOM 749 CG ARG A 48 27.599 -6.595 8.747 1.00 0.00 C ATOM 750 CD ARG A 48 28.920 -7.165 8.253 1.00 0.00 C ATOM 751 NE ARG A 48 29.736 -7.739 9.322 1.00 0.00 N ATOM 752 CZ ARG A 48 31.069 -7.733 9.323 1.00 0.00 C ATOM 753 NH1 ARG A 48 31.733 -7.055 8.397 1.00 0.00 N ATOM 754 NH2 ARG A 48 31.727 -8.404 10.257 1.00 0.00 N ATOM 0 H ARG A 48 25.187 -6.912 9.653 1.00 0.00 H new ATOM 0 HA ARG A 48 25.553 -4.705 7.997 1.00 0.00 H new ATOM 0 HB2 ARG A 48 26.316 -7.575 7.353 1.00 0.00 H new ATOM 0 HB3 ARG A 48 27.072 -6.120 6.735 1.00 0.00 H new ATOM 0 HG2 ARG A 48 27.753 -5.592 9.145 1.00 0.00 H new ATOM 0 HG3 ARG A 48 27.213 -7.206 9.563 1.00 0.00 H new ATOM 0 HD2 ARG A 48 28.720 -7.933 7.505 1.00 0.00 H new ATOM 0 HD3 ARG A 48 29.486 -6.376 7.757 1.00 0.00 H new ATOM 0 HE ARG A 48 29.257 -8.169 10.113 1.00 0.00 H new ATOM 0 HH11 ARG A 48 31.224 -6.536 7.681 1.00 0.00 H new ATOM 0 HH12 ARG A 48 32.753 -7.052 8.400 1.00 0.00 H new ATOM 0 HH21 ARG A 48 31.214 -8.922 10.970 1.00 0.00 H new ATOM 0 HH22 ARG A 48 32.747 -8.403 10.263 1.00 0.00 H new ATOM 768 N VAL A 49 23.605 -7.087 6.791 1.00 0.00 N ATOM 769 CA VAL A 49 22.641 -7.439 5.757 1.00 0.00 C ATOM 770 C VAL A 49 21.490 -6.440 5.735 1.00 0.00 C ATOM 771 O VAL A 49 21.059 -6.003 4.668 1.00 0.00 O ATOM 772 CB VAL A 49 22.080 -8.862 5.968 1.00 0.00 C ATOM 773 CG1 VAL A 49 21.109 -9.230 4.857 1.00 0.00 C ATOM 774 CG2 VAL A 49 23.212 -9.878 6.049 1.00 0.00 C ATOM 0 H VAL A 49 23.665 -7.763 7.552 1.00 0.00 H new ATOM 0 HA VAL A 49 23.165 -7.411 4.802 1.00 0.00 H new ATOM 0 HB VAL A 49 21.537 -8.877 6.913 1.00 0.00 H new ATOM 0 HG11 VAL A 49 20.727 -10.237 5.027 1.00 0.00 H new ATOM 0 HG12 VAL A 49 20.279 -8.523 4.850 1.00 0.00 H new ATOM 0 HG13 VAL A 49 21.624 -9.195 3.897 1.00 0.00 H new ATOM 0 HG21 VAL A 49 22.796 -10.875 6.198 1.00 0.00 H new ATOM 0 HG22 VAL A 49 23.785 -9.859 5.122 1.00 0.00 H new ATOM 0 HG23 VAL A 49 23.865 -9.629 6.885 1.00 0.00 H new ATOM 784 N TRP A 50 21.008 -6.069 6.917 1.00 0.00 N ATOM 785 CA TRP A 50 19.923 -5.099 7.026 1.00 0.00 C ATOM 786 C TRP A 50 20.334 -3.755 6.429 1.00 0.00 C ATOM 787 O TRP A 50 19.516 -3.067 5.817 1.00 0.00 O ATOM 788 CB TRP A 50 19.489 -4.923 8.482 1.00 0.00 C ATOM 789 CG TRP A 50 18.831 -6.142 9.056 1.00 0.00 C ATOM 790 CD1 TRP A 50 18.065 -7.055 8.387 1.00 0.00 C ATOM 791 CD2 TRP A 50 18.861 -6.568 10.424 1.00 0.00 C ATOM 792 NE1 TRP A 50 17.636 -8.034 9.248 1.00 0.00 N ATOM 793 CE2 TRP A 50 18.109 -7.756 10.505 1.00 0.00 C ATOM 794 CE3 TRP A 50 19.457 -6.067 11.586 1.00 0.00 C ATOM 795 CZ2 TRP A 50 17.935 -8.447 11.700 1.00 0.00 C ATOM 796 CZ3 TRP A 50 19.282 -6.755 12.774 1.00 0.00 C ATOM 797 CH2 TRP A 50 18.529 -7.935 12.821 1.00 0.00 C ATOM 0 H TRP A 50 21.350 -6.424 7.810 1.00 0.00 H new ATOM 0 HA TRP A 50 19.075 -5.484 6.460 1.00 0.00 H new ATOM 0 HB2 TRP A 50 20.361 -4.671 9.086 1.00 0.00 H new ATOM 0 HB3 TRP A 50 18.800 -4.081 8.549 1.00 0.00 H new ATOM 0 HD1 TRP A 50 17.831 -7.012 7.333 1.00 0.00 H new ATOM 0 HE1 TRP A 50 17.060 -8.837 8.995 1.00 0.00 H new ATOM 0 HE3 TRP A 50 20.043 -5.160 11.557 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 17.352 -9.355 11.741 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 19.733 -6.376 13.679 1.00 0.00 H new ATOM 0 HH2 TRP A 50 18.415 -8.452 13.762 1.00 0.00 H new ATOM 808 N VAL A 51 21.599 -3.392 6.603 1.00 0.00 N ATOM 809 CA VAL A 51 22.134 -2.178 5.997 1.00 0.00 C ATOM 810 C VAL A 51 21.998 -2.245 4.477 1.00 0.00 C ATOM 811 O VAL A 51 21.480 -1.322 3.850 1.00 0.00 O ATOM 812 CB VAL A 51 23.615 -1.949 6.375 1.00 0.00 C ATOM 813 CG1 VAL A 51 24.167 -0.707 5.687 1.00 0.00 C ATOM 814 CG2 VAL A 51 23.771 -1.833 7.886 1.00 0.00 C ATOM 0 H VAL A 51 22.273 -3.920 7.158 1.00 0.00 H new ATOM 0 HA VAL A 51 21.555 -1.339 6.383 1.00 0.00 H new ATOM 0 HB VAL A 51 24.187 -2.811 6.032 1.00 0.00 H new ATOM 0 HG11 VAL A 51 25.211 -0.568 5.969 1.00 0.00 H new ATOM 0 HG12 VAL A 51 24.097 -0.828 4.606 1.00 0.00 H new ATOM 0 HG13 VAL A 51 23.589 0.165 5.993 1.00 0.00 H new ATOM 0 HG21 VAL A 51 24.821 -1.672 8.132 1.00 0.00 H new ATOM 0 HG22 VAL A 51 23.180 -0.992 8.249 1.00 0.00 H new ATOM 0 HG23 VAL A 51 23.424 -2.752 8.359 1.00 0.00 H new ATOM 824 N ARG A 52 22.440 -3.361 3.896 1.00 0.00 N ATOM 825 CA ARG A 52 22.343 -3.563 2.453 1.00 0.00 C ATOM 826 C ARG A 52 20.886 -3.537 2.008 1.00 0.00 C ATOM 827 O ARG A 52 20.510 -2.777 1.119 1.00 0.00 O ATOM 828 CB ARG A 52 22.955 -4.907 2.037 1.00 0.00 C ATOM 829 CG ARG A 52 24.416 -5.080 2.408 1.00 0.00 C ATOM 830 CD ARG A 52 24.954 -6.397 1.870 1.00 0.00 C ATOM 831 NE ARG A 52 26.336 -6.644 2.278 1.00 0.00 N ATOM 832 CZ ARG A 52 27.125 -7.572 1.731 1.00 0.00 C ATOM 833 NH1 ARG A 52 26.677 -8.341 0.744 1.00 0.00 N ATOM 834 NH2 ARG A 52 28.364 -7.728 2.183 1.00 0.00 N ATOM 0 H ARG A 52 22.867 -4.136 4.403 1.00 0.00 H new ATOM 0 HA ARG A 52 22.895 -2.753 1.975 1.00 0.00 H new ATOM 0 HB2 ARG A 52 22.380 -5.711 2.497 1.00 0.00 H new ATOM 0 HB3 ARG A 52 22.853 -5.019 0.958 1.00 0.00 H new ATOM 0 HG2 ARG A 52 24.999 -4.252 2.006 1.00 0.00 H new ATOM 0 HG3 ARG A 52 24.527 -5.051 3.492 1.00 0.00 H new ATOM 0 HD2 ARG A 52 24.323 -7.214 2.220 1.00 0.00 H new ATOM 0 HD3 ARG A 52 24.895 -6.393 0.782 1.00 0.00 H new ATOM 0 HE ARG A 52 26.722 -6.071 3.028 1.00 0.00 H new ATOM 0 HH11 ARG A 52 25.724 -8.225 0.399 1.00 0.00 H new ATOM 0 HH12 ARG A 52 27.286 -9.048 0.331 1.00 0.00 H new ATOM 0 HH21 ARG A 52 28.707 -7.141 2.943 1.00 0.00 H new ATOM 0 HH22 ARG A 52 28.972 -8.435 1.770 1.00 0.00 H new ATOM 848 N GLN A 53 20.075 -4.361 2.655 1.00 0.00 N ATOM 849 CA GLN A 53 18.690 -4.563 2.260 1.00 0.00 C ATOM 850 C GLN A 53 17.887 -3.266 2.340 1.00 0.00 C ATOM 851 O GLN A 53 17.149 -2.933 1.419 1.00 0.00 O ATOM 852 CB GLN A 53 18.052 -5.639 3.146 1.00 0.00 C ATOM 853 CG GLN A 53 16.683 -6.107 2.669 1.00 0.00 C ATOM 854 CD GLN A 53 16.731 -6.775 1.305 1.00 0.00 C ATOM 855 OE1 GLN A 53 16.572 -6.122 0.273 1.00 0.00 O ATOM 856 NE2 GLN A 53 16.943 -8.082 1.290 1.00 0.00 N ATOM 0 H GLN A 53 20.359 -4.908 3.468 1.00 0.00 H new ATOM 0 HA GLN A 53 18.678 -4.892 1.221 1.00 0.00 H new ATOM 0 HB2 GLN A 53 18.721 -6.498 3.194 1.00 0.00 H new ATOM 0 HB3 GLN A 53 17.958 -5.251 4.160 1.00 0.00 H new ATOM 0 HG2 GLN A 53 16.269 -6.806 3.396 1.00 0.00 H new ATOM 0 HG3 GLN A 53 16.007 -5.253 2.627 1.00 0.00 H new ATOM 0 HE21 GLN A 53 17.070 -8.588 2.166 1.00 0.00 H new ATOM 0 HE22 GLN A 53 16.979 -8.583 0.402 1.00 0.00 H new ATOM 865 N HIS A 54 18.046 -2.529 3.432 1.00 0.00 N ATOM 866 CA HIS A 54 17.260 -1.321 3.659 1.00 0.00 C ATOM 867 C HIS A 54 17.611 -0.231 2.648 1.00 0.00 C ATOM 868 O HIS A 54 16.725 0.354 2.027 1.00 0.00 O ATOM 869 CB HIS A 54 17.475 -0.805 5.086 1.00 0.00 C ATOM 870 CG HIS A 54 16.611 0.371 5.442 1.00 0.00 C ATOM 871 ND1 HIS A 54 17.055 1.671 5.389 1.00 0.00 N ATOM 872 CD2 HIS A 54 15.323 0.437 5.864 1.00 0.00 C ATOM 873 CE1 HIS A 54 16.088 2.483 5.764 1.00 0.00 C ATOM 874 NE2 HIS A 54 15.022 1.763 6.055 1.00 0.00 N ATOM 0 H HIS A 54 18.711 -2.746 4.174 1.00 0.00 H new ATOM 0 HA HIS A 54 16.209 -1.578 3.528 1.00 0.00 H new ATOM 0 HB2 HIS A 54 17.278 -1.615 5.789 1.00 0.00 H new ATOM 0 HB3 HIS A 54 18.521 -0.525 5.207 1.00 0.00 H new ATOM 0 HD1 HIS A 54 17.990 1.962 5.103 1.00 0.00 H new ATOM 0 HD2 HIS A 54 14.658 -0.399 6.021 1.00 0.00 H new ATOM 0 HE1 HIS A 54 16.157 3.559 5.823 1.00 0.00 H new ATOM 883 N GLU A 55 18.899 0.018 2.471 1.00 0.00 N ATOM 884 CA GLU A 55 19.350 1.116 1.620 1.00 0.00 C ATOM 885 C GLU A 55 19.164 0.781 0.141 1.00 0.00 C ATOM 886 O GLU A 55 19.125 1.672 -0.708 1.00 0.00 O ATOM 887 CB GLU A 55 20.814 1.453 1.907 1.00 0.00 C ATOM 888 CG GLU A 55 21.088 1.821 3.359 1.00 0.00 C ATOM 889 CD GLU A 55 20.255 2.994 3.836 1.00 0.00 C ATOM 890 OE1 GLU A 55 19.127 2.770 4.318 1.00 0.00 O ATOM 891 OE2 GLU A 55 20.726 4.147 3.737 1.00 0.00 O ATOM 0 H GLU A 55 19.650 -0.521 2.902 1.00 0.00 H new ATOM 0 HA GLU A 55 18.738 1.988 1.850 1.00 0.00 H new ATOM 0 HB2 GLU A 55 21.434 0.598 1.636 1.00 0.00 H new ATOM 0 HB3 GLU A 55 21.118 2.282 1.268 1.00 0.00 H new ATOM 0 HG2 GLU A 55 20.886 0.957 3.992 1.00 0.00 H new ATOM 0 HG3 GLU A 55 22.145 2.061 3.475 1.00 0.00 H new