USER MOD reduce.3.24.130724 H: found=0, std=0, add=370, rem=0, adj=11 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 180:sc= 1.09 USER MOD Set 1.2: A 46 THR OG1 : rot 96:sc= 1.25 USER MOD Single : A 13 GLN : amide:sc= 0.924 K(o=0.92,f=-4.1!) USER MOD Single : A 18 MET CE :methyl -159:sc= -0.239 (180deg=-0.725) USER MOD Single : A 22 SER OG : rot 77:sc= 0.988 USER MOD Single : A 23 GLN : amide:sc= -1.15 X(o=-1.2,f=-1.2) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 GLN : amide:sc= 0 K(o=0,f=-0.72) USER MOD Single : A 32 THR OG1 : rot 180:sc=-0.00371 USER MOD Single : A 34 CYS SG : rot -24:sc= 0.0675 USER MOD Single : A 35 SER OG : rot 71:sc= 1.23 USER MOD Single : A 39 LYS NZ :NH3+ 164:sc= -1.23 (180deg=-1.9!) USER MOD Single : A 42 CYS SG : rot 170:sc= -0.109 USER MOD Single : A 53 GLN : amide:sc= -0.436 K(o=-0.44,f=-8.7!) USER MOD Single : A 54 HIS : no HD1:sc= -0.416 X(o=-0.42,f=-0.42) USER MOD ----------------------------------------------------------------- ATOM 153 N GLU A 10 9.378 -4.881 13.387 1.00 0.00 N ATOM 154 CA GLU A 10 9.555 -3.760 14.304 1.00 0.00 C ATOM 155 C GLU A 10 10.986 -3.686 14.834 1.00 0.00 C ATOM 156 O GLU A 10 11.629 -2.637 14.758 1.00 0.00 O ATOM 157 CB GLU A 10 8.567 -3.876 15.465 1.00 0.00 C ATOM 158 CG GLU A 10 8.669 -2.740 16.466 1.00 0.00 C ATOM 159 CD GLU A 10 7.572 -2.785 17.504 1.00 0.00 C ATOM 160 OE1 GLU A 10 7.750 -3.457 18.538 1.00 0.00 O ATOM 161 OE2 GLU A 10 6.519 -2.148 17.286 1.00 0.00 O ATOM 0 HA GLU A 10 9.360 -2.841 13.752 1.00 0.00 H new ATOM 0 HB2 GLU A 10 7.553 -3.908 15.066 1.00 0.00 H new ATOM 0 HB3 GLU A 10 8.736 -4.821 15.982 1.00 0.00 H new ATOM 0 HG2 GLU A 10 9.638 -2.784 16.963 1.00 0.00 H new ATOM 0 HG3 GLU A 10 8.625 -1.788 15.937 1.00 0.00 H new ATOM 168 N VAL A 11 11.482 -4.802 15.359 1.00 0.00 N ATOM 169 CA VAL A 11 12.823 -4.846 15.923 1.00 0.00 C ATOM 170 C VAL A 11 13.876 -4.570 14.852 1.00 0.00 C ATOM 171 O VAL A 11 14.844 -3.853 15.101 1.00 0.00 O ATOM 172 CB VAL A 11 13.105 -6.203 16.606 1.00 0.00 C ATOM 173 CG1 VAL A 11 14.532 -6.269 17.135 1.00 0.00 C ATOM 174 CG2 VAL A 11 12.116 -6.442 17.736 1.00 0.00 C ATOM 0 H VAL A 11 10.975 -5.686 15.405 1.00 0.00 H new ATOM 0 HA VAL A 11 12.881 -4.064 16.681 1.00 0.00 H new ATOM 0 HB VAL A 11 12.985 -6.986 15.857 1.00 0.00 H new ATOM 0 HG11 VAL A 11 14.700 -7.236 17.610 1.00 0.00 H new ATOM 0 HG12 VAL A 11 15.232 -6.144 16.309 1.00 0.00 H new ATOM 0 HG13 VAL A 11 14.687 -5.474 17.865 1.00 0.00 H new ATOM 0 HG21 VAL A 11 12.327 -7.402 18.208 1.00 0.00 H new ATOM 0 HG22 VAL A 11 12.209 -5.646 18.475 1.00 0.00 H new ATOM 0 HG23 VAL A 11 11.102 -6.450 17.336 1.00 0.00 H new ATOM 184 N ARG A 12 13.668 -5.113 13.655 1.00 0.00 N ATOM 185 CA ARG A 12 14.601 -4.914 12.552 1.00 0.00 C ATOM 186 C ARG A 12 14.674 -3.438 12.165 1.00 0.00 C ATOM 187 O ARG A 12 15.760 -2.871 12.054 1.00 0.00 O ATOM 188 CB ARG A 12 14.185 -5.742 11.336 1.00 0.00 C ATOM 189 CG ARG A 12 15.201 -5.699 10.207 1.00 0.00 C ATOM 190 CD ARG A 12 14.662 -6.340 8.940 1.00 0.00 C ATOM 191 NE ARG A 12 13.568 -5.562 8.358 1.00 0.00 N ATOM 192 CZ ARG A 12 12.756 -6.012 7.403 1.00 0.00 C ATOM 193 NH1 ARG A 12 12.913 -7.234 6.907 1.00 0.00 N ATOM 194 NH2 ARG A 12 11.795 -5.237 6.925 1.00 0.00 N ATOM 0 H ARG A 12 12.862 -5.694 13.425 1.00 0.00 H new ATOM 0 HA ARG A 12 15.586 -5.242 12.885 1.00 0.00 H new ATOM 0 HB2 ARG A 12 14.036 -6.777 11.643 1.00 0.00 H new ATOM 0 HB3 ARG A 12 13.226 -5.378 10.967 1.00 0.00 H new ATOM 0 HG2 ARG A 12 15.474 -4.664 10.003 1.00 0.00 H new ATOM 0 HG3 ARG A 12 16.111 -6.214 10.516 1.00 0.00 H new ATOM 0 HD2 ARG A 12 15.467 -6.436 8.211 1.00 0.00 H new ATOM 0 HD3 ARG A 12 14.312 -7.348 9.164 1.00 0.00 H new ATOM 0 HE ARG A 12 13.418 -4.615 8.706 1.00 0.00 H new ATOM 0 HH11 ARG A 12 13.659 -7.835 7.257 1.00 0.00 H new ATOM 0 HH12 ARG A 12 12.287 -7.572 6.176 1.00 0.00 H new ATOM 0 HH21 ARG A 12 11.674 -4.291 7.288 1.00 0.00 H new ATOM 0 HH22 ARG A 12 11.175 -5.585 6.194 1.00 0.00 H new ATOM 208 N GLN A 13 13.511 -2.818 11.969 1.00 0.00 N ATOM 209 CA GLN A 13 13.455 -1.418 11.561 1.00 0.00 C ATOM 210 C GLN A 13 14.053 -0.521 12.637 1.00 0.00 C ATOM 211 O GLN A 13 14.798 0.413 12.338 1.00 0.00 O ATOM 212 CB GLN A 13 12.012 -0.989 11.270 1.00 0.00 C ATOM 213 CG GLN A 13 11.297 -1.868 10.255 1.00 0.00 C ATOM 214 CD GLN A 13 12.049 -1.999 8.942 1.00 0.00 C ATOM 215 OE1 GLN A 13 12.870 -2.903 8.769 1.00 0.00 O ATOM 216 NE2 GLN A 13 11.768 -1.107 8.011 1.00 0.00 N ATOM 0 H GLN A 13 12.600 -3.262 12.086 1.00 0.00 H new ATOM 0 HA GLN A 13 14.040 -1.314 10.647 1.00 0.00 H new ATOM 0 HB2 GLN A 13 11.447 -0.995 12.202 1.00 0.00 H new ATOM 0 HB3 GLN A 13 12.016 0.039 10.906 1.00 0.00 H new ATOM 0 HG2 GLN A 13 11.150 -2.860 10.683 1.00 0.00 H new ATOM 0 HG3 GLN A 13 10.307 -1.455 10.060 1.00 0.00 H new ATOM 0 HE21 GLN A 13 11.082 -0.375 8.196 1.00 0.00 H new ATOM 0 HE22 GLN A 13 12.237 -1.149 7.106 1.00 0.00 H new ATOM 225 N ARG A 14 13.726 -0.820 13.889 1.00 0.00 N ATOM 226 CA ARG A 14 14.236 -0.055 15.020 1.00 0.00 C ATOM 227 C ARG A 14 15.751 -0.225 15.129 1.00 0.00 C ATOM 228 O ARG A 14 16.467 0.719 15.463 1.00 0.00 O ATOM 229 CB ARG A 14 13.534 -0.507 16.310 1.00 0.00 C ATOM 230 CG ARG A 14 13.822 0.353 17.536 1.00 0.00 C ATOM 231 CD ARG A 14 15.093 -0.080 18.249 1.00 0.00 C ATOM 232 NE ARG A 14 15.266 0.611 19.523 1.00 0.00 N ATOM 233 CZ ARG A 14 15.413 -0.014 20.691 1.00 0.00 C ATOM 234 NH1 ARG A 14 15.425 -1.343 20.736 1.00 0.00 N ATOM 235 NH2 ARG A 14 15.561 0.685 21.807 1.00 0.00 N ATOM 0 H ARG A 14 13.108 -1.589 14.147 1.00 0.00 H new ATOM 0 HA ARG A 14 14.026 1.004 14.867 1.00 0.00 H new ATOM 0 HB2 ARG A 14 12.458 -0.516 16.136 1.00 0.00 H new ATOM 0 HB3 ARG A 14 13.831 -1.533 16.527 1.00 0.00 H new ATOM 0 HG2 ARG A 14 13.913 1.396 17.234 1.00 0.00 H new ATOM 0 HG3 ARG A 14 12.981 0.294 18.226 1.00 0.00 H new ATOM 0 HD2 ARG A 14 15.064 -1.156 18.421 1.00 0.00 H new ATOM 0 HD3 ARG A 14 15.953 0.118 17.609 1.00 0.00 H new ATOM 0 HE ARG A 14 15.275 1.631 19.519 1.00 0.00 H new ATOM 0 HH11 ARG A 14 15.322 -1.883 19.877 1.00 0.00 H new ATOM 0 HH12 ARG A 14 15.537 -1.822 21.629 1.00 0.00 H new ATOM 0 HH21 ARG A 14 15.563 1.704 21.774 1.00 0.00 H new ATOM 0 HH22 ARG A 14 15.673 0.204 22.699 1.00 0.00 H new ATOM 249 N ALA A 15 16.228 -1.432 14.837 1.00 0.00 N ATOM 250 CA ALA A 15 17.658 -1.721 14.853 1.00 0.00 C ATOM 251 C ALA A 15 18.393 -0.853 13.844 1.00 0.00 C ATOM 252 O ALA A 15 19.337 -0.145 14.191 1.00 0.00 O ATOM 253 CB ALA A 15 17.911 -3.195 14.562 1.00 0.00 C ATOM 0 H ALA A 15 15.642 -2.228 14.586 1.00 0.00 H new ATOM 0 HA ALA A 15 18.038 -1.493 15.849 1.00 0.00 H new ATOM 0 HB1 ALA A 15 18.983 -3.390 14.578 1.00 0.00 H new ATOM 0 HB2 ALA A 15 17.419 -3.805 15.320 1.00 0.00 H new ATOM 0 HB3 ALA A 15 17.512 -3.446 13.579 1.00 0.00 H new ATOM 259 N VAL A 16 17.941 -0.902 12.597 1.00 0.00 N ATOM 260 CA VAL A 16 18.545 -0.115 11.527 1.00 0.00 C ATOM 261 C VAL A 16 18.462 1.377 11.845 1.00 0.00 C ATOM 262 O VAL A 16 19.372 2.146 11.530 1.00 0.00 O ATOM 263 CB VAL A 16 17.862 -0.386 10.166 1.00 0.00 C ATOM 264 CG1 VAL A 16 18.519 0.421 9.053 1.00 0.00 C ATOM 265 CG2 VAL A 16 17.898 -1.873 9.838 1.00 0.00 C ATOM 0 H VAL A 16 17.155 -1.481 12.300 1.00 0.00 H new ATOM 0 HA VAL A 16 19.590 -0.416 11.456 1.00 0.00 H new ATOM 0 HB VAL A 16 16.821 -0.071 10.242 1.00 0.00 H new ATOM 0 HG11 VAL A 16 18.019 0.211 8.107 1.00 0.00 H new ATOM 0 HG12 VAL A 16 18.438 1.484 9.278 1.00 0.00 H new ATOM 0 HG13 VAL A 16 19.571 0.146 8.976 1.00 0.00 H new ATOM 0 HG21 VAL A 16 17.413 -2.045 8.877 1.00 0.00 H new ATOM 0 HG22 VAL A 16 18.934 -2.209 9.787 1.00 0.00 H new ATOM 0 HG23 VAL A 16 17.373 -2.430 10.614 1.00 0.00 H new ATOM 275 N ARG A 17 17.369 1.778 12.483 1.00 0.00 N ATOM 276 CA ARG A 17 17.183 3.166 12.874 1.00 0.00 C ATOM 277 C ARG A 17 18.255 3.580 13.878 1.00 0.00 C ATOM 278 O ARG A 17 18.909 4.607 13.705 1.00 0.00 O ATOM 279 CB ARG A 17 15.798 3.374 13.484 1.00 0.00 C ATOM 280 CG ARG A 17 15.413 4.838 13.621 1.00 0.00 C ATOM 281 CD ARG A 17 14.158 5.008 14.458 1.00 0.00 C ATOM 282 NE ARG A 17 13.617 6.361 14.361 1.00 0.00 N ATOM 283 CZ ARG A 17 13.933 7.353 15.193 1.00 0.00 C ATOM 284 NH1 ARG A 17 14.855 7.177 16.130 1.00 0.00 N ATOM 285 NH2 ARG A 17 13.347 8.535 15.066 1.00 0.00 N ATOM 0 H ARG A 17 16.599 1.160 12.740 1.00 0.00 H new ATOM 0 HA ARG A 17 17.269 3.786 11.981 1.00 0.00 H new ATOM 0 HB2 ARG A 17 15.057 2.867 12.866 1.00 0.00 H new ATOM 0 HB3 ARG A 17 15.768 2.904 14.467 1.00 0.00 H new ATOM 0 HG2 ARG A 17 16.234 5.390 14.079 1.00 0.00 H new ATOM 0 HG3 ARG A 17 15.253 5.267 12.632 1.00 0.00 H new ATOM 0 HD2 ARG A 17 13.404 4.292 14.131 1.00 0.00 H new ATOM 0 HD3 ARG A 17 14.383 4.781 15.500 1.00 0.00 H new ATOM 0 HE ARG A 17 12.956 6.559 13.610 1.00 0.00 H new ATOM 0 HH11 ARG A 17 15.328 6.277 16.218 1.00 0.00 H new ATOM 0 HH12 ARG A 17 15.091 7.941 16.763 1.00 0.00 H new ATOM 0 HH21 ARG A 17 12.655 8.685 14.332 1.00 0.00 H new ATOM 0 HH22 ARG A 17 13.588 9.295 15.702 1.00 0.00 H new ATOM 299 N MET A 18 18.443 2.760 14.912 1.00 0.00 N ATOM 300 CA MET A 18 19.434 3.044 15.946 1.00 0.00 C ATOM 301 C MET A 18 20.838 3.098 15.354 1.00 0.00 C ATOM 302 O MET A 18 21.694 3.853 15.824 1.00 0.00 O ATOM 303 CB MET A 18 19.370 1.996 17.057 1.00 0.00 C ATOM 304 CG MET A 18 20.383 2.231 18.167 1.00 0.00 C ATOM 305 SD MET A 18 20.247 1.038 19.512 1.00 0.00 S ATOM 306 CE MET A 18 18.596 1.384 20.109 1.00 0.00 C ATOM 0 H MET A 18 17.922 1.895 15.054 1.00 0.00 H new ATOM 0 HA MET A 18 19.203 4.020 16.373 1.00 0.00 H new ATOM 0 HB2 MET A 18 18.368 1.991 17.485 1.00 0.00 H new ATOM 0 HB3 MET A 18 19.537 1.009 16.626 1.00 0.00 H new ATOM 0 HG2 MET A 18 21.389 2.185 17.749 1.00 0.00 H new ATOM 0 HG3 MET A 18 20.249 3.236 18.566 1.00 0.00 H new ATOM 0 HE1 MET A 18 18.495 1.021 21.132 1.00 0.00 H new ATOM 0 HE2 MET A 18 18.419 2.459 20.087 1.00 0.00 H new ATOM 0 HE3 MET A 18 17.867 0.883 19.473 1.00 0.00 H new ATOM 316 N VAL A 19 21.070 2.299 14.321 1.00 0.00 N ATOM 317 CA VAL A 19 22.342 2.321 13.613 1.00 0.00 C ATOM 318 C VAL A 19 22.578 3.697 13.003 1.00 0.00 C ATOM 319 O VAL A 19 23.645 4.282 13.165 1.00 0.00 O ATOM 320 CB VAL A 19 22.408 1.247 12.505 1.00 0.00 C ATOM 321 CG1 VAL A 19 23.723 1.338 11.746 1.00 0.00 C ATOM 322 CG2 VAL A 19 22.238 -0.140 13.098 1.00 0.00 C ATOM 0 H VAL A 19 20.394 1.628 13.955 1.00 0.00 H new ATOM 0 HA VAL A 19 23.122 2.099 14.341 1.00 0.00 H new ATOM 0 HB VAL A 19 21.592 1.429 11.805 1.00 0.00 H new ATOM 0 HG11 VAL A 19 23.749 0.573 10.970 1.00 0.00 H new ATOM 0 HG12 VAL A 19 23.811 2.323 11.287 1.00 0.00 H new ATOM 0 HG13 VAL A 19 24.553 1.184 12.436 1.00 0.00 H new ATOM 0 HG21 VAL A 19 22.287 -0.884 12.303 1.00 0.00 H new ATOM 0 HG22 VAL A 19 23.033 -0.327 13.820 1.00 0.00 H new ATOM 0 HG23 VAL A 19 21.271 -0.206 13.598 1.00 0.00 H new ATOM 332 N LEU A 20 21.563 4.221 12.329 1.00 0.00 N ATOM 333 CA LEU A 20 21.647 5.547 11.727 1.00 0.00 C ATOM 334 C LEU A 20 21.794 6.614 12.809 1.00 0.00 C ATOM 335 O LEU A 20 22.611 7.531 12.689 1.00 0.00 O ATOM 336 CB LEU A 20 20.409 5.823 10.871 1.00 0.00 C ATOM 337 CG LEU A 20 20.187 4.843 9.716 1.00 0.00 C ATOM 338 CD1 LEU A 20 18.899 5.168 8.981 1.00 0.00 C ATOM 339 CD2 LEU A 20 21.366 4.868 8.754 1.00 0.00 C ATOM 0 H LEU A 20 20.671 3.748 12.185 1.00 0.00 H new ATOM 0 HA LEU A 20 22.527 5.581 11.085 1.00 0.00 H new ATOM 0 HB2 LEU A 20 19.530 5.807 11.515 1.00 0.00 H new ATOM 0 HB3 LEU A 20 20.486 6.831 10.462 1.00 0.00 H new ATOM 0 HG LEU A 20 20.105 3.839 10.133 1.00 0.00 H new ATOM 0 HD11 LEU A 20 18.758 4.461 8.164 1.00 0.00 H new ATOM 0 HD12 LEU A 20 18.058 5.097 9.671 1.00 0.00 H new ATOM 0 HD13 LEU A 20 18.954 6.180 8.580 1.00 0.00 H new ATOM 0 HD21 LEU A 20 21.187 4.164 7.941 1.00 0.00 H new ATOM 0 HD22 LEU A 20 21.481 5.872 8.346 1.00 0.00 H new ATOM 0 HD23 LEU A 20 22.275 4.585 9.285 1.00 0.00 H new ATOM 351 N GLU A 21 21.010 6.466 13.878 1.00 0.00 N ATOM 352 CA GLU A 21 21.098 7.355 15.035 1.00 0.00 C ATOM 353 C GLU A 21 22.535 7.421 15.547 1.00 0.00 C ATOM 354 O GLU A 21 23.046 8.491 15.870 1.00 0.00 O ATOM 355 CB GLU A 21 20.173 6.865 16.159 1.00 0.00 C ATOM 356 CG GLU A 21 18.692 6.945 15.823 1.00 0.00 C ATOM 357 CD GLU A 21 17.816 6.308 16.886 1.00 0.00 C ATOM 358 OE1 GLU A 21 17.910 6.710 18.064 1.00 0.00 O ATOM 359 OE2 GLU A 21 17.014 5.411 16.547 1.00 0.00 O ATOM 0 H GLU A 21 20.304 5.735 13.965 1.00 0.00 H new ATOM 0 HA GLU A 21 20.784 8.351 14.724 1.00 0.00 H new ATOM 0 HB2 GLU A 21 20.425 5.832 16.398 1.00 0.00 H new ATOM 0 HB3 GLU A 21 20.364 7.455 17.055 1.00 0.00 H new ATOM 0 HG2 GLU A 21 18.407 7.990 15.701 1.00 0.00 H new ATOM 0 HG3 GLU A 21 18.513 6.452 14.867 1.00 0.00 H new ATOM 366 N SER A 22 23.188 6.271 15.589 1.00 0.00 N ATOM 367 CA SER A 22 24.539 6.184 16.111 1.00 0.00 C ATOM 368 C SER A 22 25.582 6.517 15.041 1.00 0.00 C ATOM 369 O SER A 22 26.744 6.758 15.362 1.00 0.00 O ATOM 370 CB SER A 22 24.780 4.790 16.679 1.00 0.00 C ATOM 371 OG SER A 22 23.757 4.438 17.597 1.00 0.00 O ATOM 0 H SER A 22 22.802 5.384 15.267 1.00 0.00 H new ATOM 0 HA SER A 22 24.645 6.922 16.906 1.00 0.00 H new ATOM 0 HB2 SER A 22 24.814 4.062 15.868 1.00 0.00 H new ATOM 0 HB3 SER A 22 25.749 4.757 17.177 1.00 0.00 H new ATOM 0 HG SER A 22 22.948 4.187 17.105 1.00 0.00 H new ATOM 377 N GLN A 23 25.171 6.529 13.772 1.00 0.00 N ATOM 378 CA GLN A 23 26.066 6.947 12.689 1.00 0.00 C ATOM 379 C GLN A 23 26.275 8.450 12.726 1.00 0.00 C ATOM 380 O GLN A 23 27.284 8.963 12.237 1.00 0.00 O ATOM 381 CB GLN A 23 25.532 6.541 11.315 1.00 0.00 C ATOM 382 CG GLN A 23 25.734 5.075 10.973 1.00 0.00 C ATOM 383 CD GLN A 23 25.445 4.781 9.512 1.00 0.00 C ATOM 384 OE1 GLN A 23 25.622 5.638 8.646 1.00 0.00 O ATOM 385 NE2 GLN A 23 25.001 3.570 9.228 1.00 0.00 N ATOM 0 H GLN A 23 24.235 6.258 13.470 1.00 0.00 H new ATOM 0 HA GLN A 23 27.017 6.438 12.846 1.00 0.00 H new ATOM 0 HB2 GLN A 23 24.467 6.769 11.270 1.00 0.00 H new ATOM 0 HB3 GLN A 23 26.020 7.150 10.554 1.00 0.00 H new ATOM 0 HG2 GLN A 23 26.760 4.788 11.203 1.00 0.00 H new ATOM 0 HG3 GLN A 23 25.084 4.465 11.600 1.00 0.00 H new ATOM 0 HE21 GLN A 23 24.867 2.888 9.974 1.00 0.00 H new ATOM 0 HE22 GLN A 23 24.792 3.317 8.262 1.00 0.00 H new ATOM 394 N GLY A 24 25.302 9.154 13.284 1.00 0.00 N ATOM 395 CA GLY A 24 25.474 10.567 13.544 1.00 0.00 C ATOM 396 C GLY A 24 26.595 10.814 14.536 1.00 0.00 C ATOM 397 O GLY A 24 27.357 11.768 14.401 1.00 0.00 O ATOM 0 H GLY A 24 24.398 8.772 13.561 1.00 0.00 H new ATOM 0 HA2 GLY A 24 25.691 11.087 12.611 1.00 0.00 H new ATOM 0 HA3 GLY A 24 24.544 10.983 13.932 1.00 0.00 H new ATOM 401 N GLU A 25 26.701 9.925 15.518 1.00 0.00 N ATOM 402 CA GLU A 25 27.720 10.030 16.556 1.00 0.00 C ATOM 403 C GLU A 25 29.051 9.457 16.068 1.00 0.00 C ATOM 404 O GLU A 25 30.088 10.117 16.137 1.00 0.00 O ATOM 405 CB GLU A 25 27.260 9.289 17.813 1.00 0.00 C ATOM 406 CG GLU A 25 25.903 9.752 18.327 1.00 0.00 C ATOM 407 CD GLU A 25 25.445 8.983 19.551 1.00 0.00 C ATOM 408 OE1 GLU A 25 24.781 7.938 19.391 1.00 0.00 O ATOM 409 OE2 GLU A 25 25.731 9.428 20.684 1.00 0.00 O ATOM 0 H GLU A 25 26.087 9.116 15.617 1.00 0.00 H new ATOM 0 HA GLU A 25 27.866 11.084 16.793 1.00 0.00 H new ATOM 0 HB2 GLU A 25 27.214 8.221 17.600 1.00 0.00 H new ATOM 0 HB3 GLU A 25 28.003 9.425 18.598 1.00 0.00 H new ATOM 0 HG2 GLU A 25 25.954 10.814 18.569 1.00 0.00 H new ATOM 0 HG3 GLU A 25 25.162 9.640 17.535 1.00 0.00 H new ATOM 416 N TYR A 26 29.016 8.224 15.578 1.00 0.00 N ATOM 417 CA TYR A 26 30.210 7.562 15.071 1.00 0.00 C ATOM 418 C TYR A 26 30.171 7.492 13.553 1.00 0.00 C ATOM 419 O TYR A 26 29.230 6.952 12.974 1.00 0.00 O ATOM 420 CB TYR A 26 30.324 6.146 15.639 1.00 0.00 C ATOM 421 CG TYR A 26 30.429 6.090 17.147 1.00 0.00 C ATOM 422 CD1 TYR A 26 31.591 6.482 17.797 1.00 0.00 C ATOM 423 CD2 TYR A 26 29.367 5.633 17.917 1.00 0.00 C ATOM 424 CE1 TYR A 26 31.692 6.426 19.174 1.00 0.00 C ATOM 425 CE2 TYR A 26 29.458 5.574 19.293 1.00 0.00 C ATOM 426 CZ TYR A 26 30.623 5.968 19.918 1.00 0.00 C ATOM 427 OH TYR A 26 30.721 5.907 21.292 1.00 0.00 O ATOM 0 H TYR A 26 28.168 7.660 15.521 1.00 0.00 H new ATOM 0 HA TYR A 26 31.077 8.143 15.385 1.00 0.00 H new ATOM 0 HB2 TYR A 26 29.454 5.569 15.325 1.00 0.00 H new ATOM 0 HB3 TYR A 26 31.200 5.662 15.207 1.00 0.00 H new ATOM 0 HD1 TYR A 26 32.430 6.837 17.217 1.00 0.00 H new ATOM 0 HD2 TYR A 26 28.455 5.319 17.431 1.00 0.00 H new ATOM 0 HE1 TYR A 26 32.602 6.739 19.665 1.00 0.00 H new ATOM 0 HE2 TYR A 26 28.621 5.221 19.878 1.00 0.00 H new ATOM 0 HH TYR A 26 29.882 5.564 21.665 1.00 0.00 H new ATOM 437 N ASP A 27 31.196 8.026 12.908 1.00 0.00 N ATOM 438 CA ASP A 27 31.248 8.035 11.452 1.00 0.00 C ATOM 439 C ASP A 27 31.863 6.739 10.938 1.00 0.00 C ATOM 440 O ASP A 27 31.804 6.434 9.746 1.00 0.00 O ATOM 441 CB ASP A 27 32.036 9.244 10.935 1.00 0.00 C ATOM 442 CG ASP A 27 33.530 9.129 11.160 1.00 0.00 C ATOM 443 OD1 ASP A 27 33.993 9.417 12.284 1.00 0.00 O ATOM 444 OD2 ASP A 27 34.254 8.777 10.204 1.00 0.00 O ATOM 0 H ASP A 27 32.000 8.457 13.365 1.00 0.00 H new ATOM 0 HA ASP A 27 30.228 8.114 11.076 1.00 0.00 H new ATOM 0 HB2 ASP A 27 31.845 9.364 9.869 1.00 0.00 H new ATOM 0 HB3 ASP A 27 31.670 10.145 11.428 1.00 0.00 H new ATOM 449 N SER A 28 32.451 5.979 11.845 1.00 0.00 N ATOM 450 CA SER A 28 32.996 4.677 11.512 1.00 0.00 C ATOM 451 C SER A 28 31.903 3.618 11.605 1.00 0.00 C ATOM 452 O SER A 28 31.480 3.245 12.698 1.00 0.00 O ATOM 453 CB SER A 28 34.163 4.344 12.440 1.00 0.00 C ATOM 454 OG SER A 28 35.163 5.347 12.356 1.00 0.00 O ATOM 0 H SER A 28 32.563 6.244 12.823 1.00 0.00 H new ATOM 0 HA SER A 28 33.371 4.694 10.489 1.00 0.00 H new ATOM 0 HB2 SER A 28 33.807 4.261 13.467 1.00 0.00 H new ATOM 0 HB3 SER A 28 34.586 3.376 12.170 1.00 0.00 H new ATOM 0 HG SER A 28 35.904 5.122 12.957 1.00 0.00 H new ATOM 460 N GLN A 29 31.459 3.144 10.443 1.00 0.00 N ATOM 461 CA GLN A 29 30.299 2.260 10.347 1.00 0.00 C ATOM 462 C GLN A 29 30.467 1.007 11.205 1.00 0.00 C ATOM 463 O GLN A 29 29.526 0.576 11.873 1.00 0.00 O ATOM 464 CB GLN A 29 30.062 1.862 8.889 1.00 0.00 C ATOM 465 CG GLN A 29 28.671 1.303 8.620 1.00 0.00 C ATOM 466 CD GLN A 29 28.507 0.822 7.188 1.00 0.00 C ATOM 467 OE1 GLN A 29 29.456 0.337 6.572 1.00 0.00 O ATOM 468 NE2 GLN A 29 27.307 0.962 6.645 1.00 0.00 N ATOM 0 H GLN A 29 31.891 3.361 9.545 1.00 0.00 H new ATOM 0 HA GLN A 29 29.435 2.808 10.723 1.00 0.00 H new ATOM 0 HB2 GLN A 29 30.222 2.734 8.254 1.00 0.00 H new ATOM 0 HB3 GLN A 29 30.804 1.117 8.601 1.00 0.00 H new ATOM 0 HG2 GLN A 29 28.477 0.476 9.303 1.00 0.00 H new ATOM 0 HG3 GLN A 29 27.927 2.071 8.830 1.00 0.00 H new ATOM 0 HE21 GLN A 29 26.546 1.369 7.188 1.00 0.00 H new ATOM 0 HE22 GLN A 29 27.144 0.663 5.683 1.00 0.00 H new ATOM 477 N TRP A 30 31.664 0.430 11.189 1.00 0.00 N ATOM 478 CA TRP A 30 31.935 -0.774 11.968 1.00 0.00 C ATOM 479 C TRP A 30 31.787 -0.503 13.463 1.00 0.00 C ATOM 480 O TRP A 30 31.203 -1.307 14.189 1.00 0.00 O ATOM 481 CB TRP A 30 33.335 -1.317 11.673 1.00 0.00 C ATOM 482 CG TRP A 30 33.519 -1.783 10.262 1.00 0.00 C ATOM 483 CD1 TRP A 30 32.747 -2.687 9.594 1.00 0.00 C ATOM 484 CD2 TRP A 30 34.553 -1.387 9.353 1.00 0.00 C ATOM 485 NE1 TRP A 30 33.231 -2.869 8.322 1.00 0.00 N ATOM 486 CE2 TRP A 30 34.338 -2.084 8.149 1.00 0.00 C ATOM 487 CE3 TRP A 30 35.636 -0.510 9.440 1.00 0.00 C ATOM 488 CZ2 TRP A 30 35.166 -1.928 7.041 1.00 0.00 C ATOM 489 CZ3 TRP A 30 36.457 -0.357 8.339 1.00 0.00 C ATOM 490 CH2 TRP A 30 36.218 -1.062 7.154 1.00 0.00 C ATOM 0 H TRP A 30 32.458 0.774 10.649 1.00 0.00 H new ATOM 0 HA TRP A 30 31.202 -1.525 11.675 1.00 0.00 H new ATOM 0 HB2 TRP A 30 34.068 -0.540 11.887 1.00 0.00 H new ATOM 0 HB3 TRP A 30 33.543 -2.146 12.349 1.00 0.00 H new ATOM 0 HD1 TRP A 30 31.882 -3.186 10.005 1.00 0.00 H new ATOM 0 HE1 TRP A 30 32.830 -3.490 7.619 1.00 0.00 H new ATOM 0 HE3 TRP A 30 35.828 0.038 10.350 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 34.984 -2.471 6.125 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 37.298 0.319 8.394 1.00 0.00 H new ATOM 0 HH2 TRP A 30 36.878 -0.919 6.311 1.00 0.00 H new ATOM 501 N ALA A 31 32.301 0.640 13.907 1.00 0.00 N ATOM 502 CA ALA A 31 32.212 1.038 15.309 1.00 0.00 C ATOM 503 C ALA A 31 30.754 1.141 15.742 1.00 0.00 C ATOM 504 O ALA A 31 30.383 0.718 16.837 1.00 0.00 O ATOM 505 CB ALA A 31 32.926 2.368 15.522 1.00 0.00 C ATOM 0 H ALA A 31 32.787 1.311 13.312 1.00 0.00 H new ATOM 0 HA ALA A 31 32.699 0.278 15.920 1.00 0.00 H new ATOM 0 HB1 ALA A 31 32.854 2.656 16.571 1.00 0.00 H new ATOM 0 HB2 ALA A 31 33.975 2.266 15.245 1.00 0.00 H new ATOM 0 HB3 ALA A 31 32.460 3.134 14.903 1.00 0.00 H new ATOM 511 N THR A 32 29.935 1.686 14.855 1.00 0.00 N ATOM 512 CA THR A 32 28.516 1.837 15.104 1.00 0.00 C ATOM 513 C THR A 32 27.837 0.473 15.250 1.00 0.00 C ATOM 514 O THR A 32 27.247 0.167 16.286 1.00 0.00 O ATOM 515 CB THR A 32 27.855 2.615 13.952 1.00 0.00 C ATOM 516 OG1 THR A 32 28.601 3.809 13.678 1.00 0.00 O ATOM 517 CG2 THR A 32 26.422 2.978 14.293 1.00 0.00 C ATOM 0 H THR A 32 30.238 2.034 13.945 1.00 0.00 H new ATOM 0 HA THR A 32 28.396 2.390 16.035 1.00 0.00 H new ATOM 0 HB THR A 32 27.849 1.976 13.069 1.00 0.00 H new ATOM 0 HG1 THR A 32 28.176 4.299 12.943 1.00 0.00 H new ATOM 0 HG21 THR A 32 25.978 3.527 13.462 1.00 0.00 H new ATOM 0 HG22 THR A 32 25.849 2.068 14.474 1.00 0.00 H new ATOM 0 HG23 THR A 32 26.407 3.600 15.188 1.00 0.00 H new ATOM 525 N ILE A 33 27.961 -0.352 14.215 1.00 0.00 N ATOM 526 CA ILE A 33 27.257 -1.631 14.147 1.00 0.00 C ATOM 527 C ILE A 33 27.694 -2.587 15.260 1.00 0.00 C ATOM 528 O ILE A 33 26.860 -3.203 15.926 1.00 0.00 O ATOM 529 CB ILE A 33 27.478 -2.303 12.773 1.00 0.00 C ATOM 530 CG1 ILE A 33 26.978 -1.389 11.649 1.00 0.00 C ATOM 531 CG2 ILE A 33 26.776 -3.651 12.713 1.00 0.00 C ATOM 532 CD1 ILE A 33 27.248 -1.922 10.259 1.00 0.00 C ATOM 0 H ILE A 33 28.548 -0.156 13.404 1.00 0.00 H new ATOM 0 HA ILE A 33 26.197 -1.416 14.282 1.00 0.00 H new ATOM 0 HB ILE A 33 28.547 -2.469 12.640 1.00 0.00 H new ATOM 0 HG12 ILE A 33 25.905 -1.238 11.767 1.00 0.00 H new ATOM 0 HG13 ILE A 33 27.451 -0.412 11.751 1.00 0.00 H new ATOM 0 HG21 ILE A 33 26.945 -4.106 11.737 1.00 0.00 H new ATOM 0 HG22 ILE A 33 27.173 -4.303 13.491 1.00 0.00 H new ATOM 0 HG23 ILE A 33 25.706 -3.511 12.868 1.00 0.00 H new ATOM 0 HD11 ILE A 33 26.865 -1.219 9.519 1.00 0.00 H new ATOM 0 HD12 ILE A 33 28.322 -2.047 10.119 1.00 0.00 H new ATOM 0 HD13 ILE A 33 26.752 -2.885 10.136 1.00 0.00 H new ATOM 544 N CYS A 34 28.999 -2.678 15.477 1.00 0.00 N ATOM 545 CA CYS A 34 29.562 -3.635 16.429 1.00 0.00 C ATOM 546 C CYS A 34 29.132 -3.331 17.866 1.00 0.00 C ATOM 547 O CYS A 34 29.106 -4.221 18.717 1.00 0.00 O ATOM 548 CB CYS A 34 31.091 -3.631 16.324 1.00 0.00 C ATOM 549 SG CYS A 34 31.919 -4.823 17.403 1.00 0.00 S ATOM 0 H CYS A 34 29.694 -2.099 15.005 1.00 0.00 H new ATOM 0 HA CYS A 34 29.179 -4.623 16.175 1.00 0.00 H new ATOM 0 HB2 CYS A 34 31.372 -3.838 15.291 1.00 0.00 H new ATOM 0 HB3 CYS A 34 31.456 -2.631 16.560 1.00 0.00 H new ATOM 0 HG CYS A 34 31.148 -5.104 18.411 1.00 0.00 H new ATOM 555 N SER A 35 28.778 -2.081 18.133 1.00 0.00 N ATOM 556 CA SER A 35 28.428 -1.669 19.487 1.00 0.00 C ATOM 557 C SER A 35 26.933 -1.844 19.763 1.00 0.00 C ATOM 558 O SER A 35 26.526 -2.057 20.907 1.00 0.00 O ATOM 559 CB SER A 35 28.833 -0.211 19.714 1.00 0.00 C ATOM 560 OG SER A 35 30.200 -0.006 19.387 1.00 0.00 O ATOM 0 H SER A 35 28.726 -1.339 17.436 1.00 0.00 H new ATOM 0 HA SER A 35 28.973 -2.311 20.179 1.00 0.00 H new ATOM 0 HB2 SER A 35 28.208 0.443 19.106 1.00 0.00 H new ATOM 0 HB3 SER A 35 28.660 0.060 20.755 1.00 0.00 H new ATOM 0 HG SER A 35 30.315 -0.057 18.415 1.00 0.00 H new ATOM 566 N ILE A 36 26.122 -1.774 18.716 1.00 0.00 N ATOM 567 CA ILE A 36 24.669 -1.821 18.867 1.00 0.00 C ATOM 568 C ILE A 36 24.155 -3.259 18.918 1.00 0.00 C ATOM 569 O ILE A 36 23.205 -3.562 19.645 1.00 0.00 O ATOM 570 CB ILE A 36 23.973 -1.068 17.711 1.00 0.00 C ATOM 571 CG1 ILE A 36 24.403 0.398 17.703 1.00 0.00 C ATOM 572 CG2 ILE A 36 22.459 -1.177 17.826 1.00 0.00 C ATOM 573 CD1 ILE A 36 23.832 1.190 16.547 1.00 0.00 C ATOM 0 H ILE A 36 26.443 -1.684 17.752 1.00 0.00 H new ATOM 0 HA ILE A 36 24.429 -1.334 19.812 1.00 0.00 H new ATOM 0 HB ILE A 36 24.275 -1.529 16.770 1.00 0.00 H new ATOM 0 HG12 ILE A 36 24.095 0.864 18.639 1.00 0.00 H new ATOM 0 HG13 ILE A 36 25.491 0.449 17.665 1.00 0.00 H new ATOM 0 HG21 ILE A 36 21.992 -0.639 17.001 1.00 0.00 H new ATOM 0 HG22 ILE A 36 22.166 -2.226 17.787 1.00 0.00 H new ATOM 0 HG23 ILE A 36 22.134 -0.744 18.772 1.00 0.00 H new ATOM 0 HD11 ILE A 36 24.179 2.221 16.606 1.00 0.00 H new ATOM 0 HD12 ILE A 36 24.161 0.749 15.606 1.00 0.00 H new ATOM 0 HD13 ILE A 36 22.743 1.171 16.595 1.00 0.00 H new ATOM 585 N ALA A 37 24.800 -4.134 18.155 1.00 0.00 N ATOM 586 CA ALA A 37 24.374 -5.528 18.028 1.00 0.00 C ATOM 587 C ALA A 37 24.130 -6.225 19.383 1.00 0.00 C ATOM 588 O ALA A 37 23.053 -6.794 19.592 1.00 0.00 O ATOM 589 CB ALA A 37 25.383 -6.302 17.196 1.00 0.00 C ATOM 0 H ALA A 37 25.629 -3.902 17.608 1.00 0.00 H new ATOM 0 HA ALA A 37 23.408 -5.518 17.522 1.00 0.00 H new ATOM 0 HB1 ALA A 37 25.060 -7.339 17.105 1.00 0.00 H new ATOM 0 HB2 ALA A 37 25.455 -5.856 16.204 1.00 0.00 H new ATOM 0 HB3 ALA A 37 26.358 -6.267 17.681 1.00 0.00 H new ATOM 595 N PRO A 38 25.099 -6.194 20.336 1.00 0.00 N ATOM 596 CA PRO A 38 24.966 -6.900 21.619 1.00 0.00 C ATOM 597 C PRO A 38 23.864 -6.326 22.513 1.00 0.00 C ATOM 598 O PRO A 38 23.496 -6.934 23.516 1.00 0.00 O ATOM 599 CB PRO A 38 26.341 -6.724 22.288 1.00 0.00 C ATOM 600 CG PRO A 38 27.251 -6.263 21.203 1.00 0.00 C ATOM 601 CD PRO A 38 26.390 -5.490 20.253 1.00 0.00 C ATOM 0 HA PRO A 38 24.683 -7.941 21.462 1.00 0.00 H new ATOM 0 HB2 PRO A 38 26.294 -5.996 23.098 1.00 0.00 H new ATOM 0 HB3 PRO A 38 26.690 -7.661 22.722 1.00 0.00 H new ATOM 0 HG2 PRO A 38 28.051 -5.640 21.602 1.00 0.00 H new ATOM 0 HG3 PRO A 38 27.724 -7.108 20.703 1.00 0.00 H new ATOM 0 HD2 PRO A 38 26.300 -4.444 20.548 1.00 0.00 H new ATOM 0 HD3 PRO A 38 26.793 -5.502 19.240 1.00 0.00 H new ATOM 609 N LYS A 39 23.342 -5.159 22.153 1.00 0.00 N ATOM 610 CA LYS A 39 22.281 -4.532 22.929 1.00 0.00 C ATOM 611 C LYS A 39 20.916 -5.055 22.498 1.00 0.00 C ATOM 612 O LYS A 39 20.033 -5.286 23.325 1.00 0.00 O ATOM 613 CB LYS A 39 22.339 -3.009 22.771 1.00 0.00 C ATOM 614 CG LYS A 39 21.157 -2.282 23.398 1.00 0.00 C ATOM 615 CD LYS A 39 21.328 -0.770 23.362 1.00 0.00 C ATOM 616 CE LYS A 39 22.085 -0.258 24.583 1.00 0.00 C ATOM 617 NZ LYS A 39 23.455 -0.829 24.700 1.00 0.00 N ATOM 0 H LYS A 39 23.636 -4.630 21.332 1.00 0.00 H new ATOM 0 HA LYS A 39 22.429 -4.784 23.979 1.00 0.00 H new ATOM 0 HB2 LYS A 39 23.261 -2.641 23.221 1.00 0.00 H new ATOM 0 HB3 LYS A 39 22.383 -2.764 21.710 1.00 0.00 H new ATOM 0 HG2 LYS A 39 20.243 -2.555 22.871 1.00 0.00 H new ATOM 0 HG3 LYS A 39 21.038 -2.608 24.431 1.00 0.00 H new ATOM 0 HD2 LYS A 39 21.864 -0.486 22.456 1.00 0.00 H new ATOM 0 HD3 LYS A 39 20.348 -0.294 23.315 1.00 0.00 H new ATOM 0 HE2 LYS A 39 22.153 0.829 24.532 1.00 0.00 H new ATOM 0 HE3 LYS A 39 21.519 -0.500 25.482 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 24.012 -0.260 25.369 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 23.395 -1.808 25.045 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 23.916 -0.818 23.768 1.00 0.00 H new ATOM 631 N ILE A 40 20.754 -5.250 21.201 1.00 0.00 N ATOM 632 CA ILE A 40 19.488 -5.713 20.655 1.00 0.00 C ATOM 633 C ILE A 40 19.408 -7.237 20.703 1.00 0.00 C ATOM 634 O ILE A 40 18.327 -7.813 20.845 1.00 0.00 O ATOM 635 CB ILE A 40 19.296 -5.215 19.206 1.00 0.00 C ATOM 636 CG1 ILE A 40 19.425 -3.687 19.163 1.00 0.00 C ATOM 637 CG2 ILE A 40 17.938 -5.648 18.666 1.00 0.00 C ATOM 638 CD1 ILE A 40 19.362 -3.107 17.769 1.00 0.00 C ATOM 0 H ILE A 40 21.483 -5.095 20.505 1.00 0.00 H new ATOM 0 HA ILE A 40 18.687 -5.301 21.269 1.00 0.00 H new ATOM 0 HB ILE A 40 20.069 -5.656 18.576 1.00 0.00 H new ATOM 0 HG12 ILE A 40 18.630 -3.248 19.765 1.00 0.00 H new ATOM 0 HG13 ILE A 40 20.370 -3.399 19.624 1.00 0.00 H new ATOM 0 HG21 ILE A 40 17.821 -5.288 17.644 1.00 0.00 H new ATOM 0 HG22 ILE A 40 17.872 -6.736 18.677 1.00 0.00 H new ATOM 0 HG23 ILE A 40 17.148 -5.230 19.290 1.00 0.00 H new ATOM 0 HD11 ILE A 40 19.460 -2.023 17.821 1.00 0.00 H new ATOM 0 HD12 ILE A 40 20.174 -3.516 17.168 1.00 0.00 H new ATOM 0 HD13 ILE A 40 18.407 -3.363 17.311 1.00 0.00 H new ATOM 650 N GLY A 41 20.560 -7.883 20.610 1.00 0.00 N ATOM 651 CA GLY A 41 20.603 -9.331 20.662 1.00 0.00 C ATOM 652 C GLY A 41 20.821 -9.935 19.295 1.00 0.00 C ATOM 653 O GLY A 41 20.111 -10.859 18.890 1.00 0.00 O ATOM 0 H GLY A 41 21.468 -7.431 20.499 1.00 0.00 H new ATOM 0 HA2 GLY A 41 21.403 -9.647 21.331 1.00 0.00 H new ATOM 0 HA3 GLY A 41 19.670 -9.708 21.081 1.00 0.00 H new ATOM 657 N CYS A 42 21.794 -9.403 18.575 1.00 0.00 N ATOM 658 CA CYS A 42 22.128 -9.898 17.250 1.00 0.00 C ATOM 659 C CYS A 42 23.628 -9.776 17.011 1.00 0.00 C ATOM 660 O CYS A 42 24.349 -9.210 17.835 1.00 0.00 O ATOM 661 CB CYS A 42 21.355 -9.120 16.180 1.00 0.00 C ATOM 662 SG CYS A 42 21.547 -7.322 16.288 1.00 0.00 S ATOM 0 H CYS A 42 22.371 -8.622 18.889 1.00 0.00 H new ATOM 0 HA CYS A 42 21.845 -10.949 17.186 1.00 0.00 H new ATOM 0 HB2 CYS A 42 21.686 -9.451 15.196 1.00 0.00 H new ATOM 0 HB3 CYS A 42 20.296 -9.367 16.261 1.00 0.00 H new ATOM 0 HG CYS A 42 21.039 -6.767 15.228 1.00 0.00 H new ATOM 668 N THR A 43 24.102 -10.320 15.904 1.00 0.00 N ATOM 669 CA THR A 43 25.502 -10.189 15.546 1.00 0.00 C ATOM 670 C THR A 43 25.711 -8.976 14.644 1.00 0.00 C ATOM 671 O THR A 43 24.822 -8.613 13.869 1.00 0.00 O ATOM 672 CB THR A 43 26.019 -11.455 14.838 1.00 0.00 C ATOM 673 OG1 THR A 43 25.205 -11.748 13.696 1.00 0.00 O ATOM 674 CG2 THR A 43 26.020 -12.643 15.786 1.00 0.00 C ATOM 0 H THR A 43 23.541 -10.854 15.241 1.00 0.00 H new ATOM 0 HA THR A 43 26.067 -10.054 16.469 1.00 0.00 H new ATOM 0 HB THR A 43 27.043 -11.269 14.513 1.00 0.00 H new ATOM 0 HG1 THR A 43 25.543 -12.554 13.252 1.00 0.00 H new ATOM 0 HG21 THR A 43 26.389 -13.525 15.263 1.00 0.00 H new ATOM 0 HG22 THR A 43 26.666 -12.429 16.637 1.00 0.00 H new ATOM 0 HG23 THR A 43 25.005 -12.828 16.138 1.00 0.00 H new ATOM 682 N PRO A 44 26.889 -8.330 14.733 1.00 0.00 N ATOM 683 CA PRO A 44 27.211 -7.159 13.907 1.00 0.00 C ATOM 684 C PRO A 44 27.131 -7.484 12.421 1.00 0.00 C ATOM 685 O PRO A 44 26.769 -6.639 11.601 1.00 0.00 O ATOM 686 CB PRO A 44 28.652 -6.817 14.302 1.00 0.00 C ATOM 687 CG PRO A 44 28.845 -7.446 15.637 1.00 0.00 C ATOM 688 CD PRO A 44 27.993 -8.683 15.641 1.00 0.00 C ATOM 0 HA PRO A 44 26.514 -6.337 14.069 1.00 0.00 H new ATOM 0 HB2 PRO A 44 29.364 -7.208 13.575 1.00 0.00 H new ATOM 0 HB3 PRO A 44 28.803 -5.739 14.348 1.00 0.00 H new ATOM 0 HG2 PRO A 44 29.893 -7.694 15.803 1.00 0.00 H new ATOM 0 HG3 PRO A 44 28.548 -6.766 16.435 1.00 0.00 H new ATOM 0 HD2 PRO A 44 28.544 -9.554 15.286 1.00 0.00 H new ATOM 0 HD3 PRO A 44 27.632 -8.921 16.642 1.00 0.00 H new ATOM 696 N GLU A 45 27.452 -8.725 12.090 1.00 0.00 N ATOM 697 CA GLU A 45 27.406 -9.200 10.717 1.00 0.00 C ATOM 698 C GLU A 45 25.977 -9.159 10.181 1.00 0.00 C ATOM 699 O GLU A 45 25.735 -8.688 9.072 1.00 0.00 O ATOM 700 CB GLU A 45 27.948 -10.626 10.648 1.00 0.00 C ATOM 701 CG GLU A 45 29.308 -10.788 11.305 1.00 0.00 C ATOM 702 CD GLU A 45 29.765 -12.230 11.349 1.00 0.00 C ATOM 703 OE1 GLU A 45 29.383 -12.949 12.297 1.00 0.00 O ATOM 704 OE2 GLU A 45 30.503 -12.651 10.432 1.00 0.00 O ATOM 0 H GLU A 45 27.751 -9.429 12.764 1.00 0.00 H new ATOM 0 HA GLU A 45 28.024 -8.547 10.100 1.00 0.00 H new ATOM 0 HB2 GLU A 45 27.238 -11.300 11.128 1.00 0.00 H new ATOM 0 HB3 GLU A 45 28.019 -10.929 9.604 1.00 0.00 H new ATOM 0 HG2 GLU A 45 30.043 -10.194 10.762 1.00 0.00 H new ATOM 0 HG3 GLU A 45 29.266 -10.393 12.320 1.00 0.00 H new ATOM 711 N THR A 46 25.034 -9.638 10.985 1.00 0.00 N ATOM 712 CA THR A 46 23.633 -9.669 10.593 1.00 0.00 C ATOM 713 C THR A 46 23.044 -8.259 10.589 1.00 0.00 C ATOM 714 O THR A 46 22.277 -7.897 9.696 1.00 0.00 O ATOM 715 CB THR A 46 22.816 -10.572 11.535 1.00 0.00 C ATOM 716 OG1 THR A 46 23.452 -11.855 11.643 1.00 0.00 O ATOM 717 CG2 THR A 46 21.396 -10.750 11.025 1.00 0.00 C ATOM 0 H THR A 46 25.218 -10.011 11.916 1.00 0.00 H new ATOM 0 HA THR A 46 23.579 -10.079 9.585 1.00 0.00 H new ATOM 0 HB THR A 46 22.772 -10.096 12.515 1.00 0.00 H new ATOM 0 HG1 THR A 46 24.024 -11.871 12.439 1.00 0.00 H new ATOM 0 HG21 THR A 46 20.841 -11.392 11.709 1.00 0.00 H new ATOM 0 HG22 THR A 46 20.907 -9.778 10.963 1.00 0.00 H new ATOM 0 HG23 THR A 46 21.419 -11.208 10.036 1.00 0.00 H new ATOM 725 N LEU A 47 23.434 -7.462 11.577 1.00 0.00 N ATOM 726 CA LEU A 47 22.974 -6.081 11.676 1.00 0.00 C ATOM 727 C LEU A 47 23.436 -5.279 10.458 1.00 0.00 C ATOM 728 O LEU A 47 22.701 -4.439 9.940 1.00 0.00 O ATOM 729 CB LEU A 47 23.488 -5.436 12.971 1.00 0.00 C ATOM 730 CG LEU A 47 22.982 -4.016 13.250 1.00 0.00 C ATOM 731 CD1 LEU A 47 21.464 -3.997 13.333 1.00 0.00 C ATOM 732 CD2 LEU A 47 23.595 -3.480 14.538 1.00 0.00 C ATOM 0 H LEU A 47 24.069 -7.749 12.322 1.00 0.00 H new ATOM 0 HA LEU A 47 21.884 -6.078 11.700 1.00 0.00 H new ATOM 0 HB2 LEU A 47 23.208 -6.074 13.809 1.00 0.00 H new ATOM 0 HB3 LEU A 47 24.577 -5.414 12.937 1.00 0.00 H new ATOM 0 HG LEU A 47 23.287 -3.371 12.426 1.00 0.00 H new ATOM 0 HD11 LEU A 47 21.123 -2.981 13.532 1.00 0.00 H new ATOM 0 HD12 LEU A 47 21.044 -4.343 12.389 1.00 0.00 H new ATOM 0 HD13 LEU A 47 21.135 -4.654 14.138 1.00 0.00 H new ATOM 0 HD21 LEU A 47 23.227 -2.471 14.724 1.00 0.00 H new ATOM 0 HD22 LEU A 47 23.317 -4.127 15.370 1.00 0.00 H new ATOM 0 HD23 LEU A 47 24.681 -3.458 14.443 1.00 0.00 H new ATOM 744 N ARG A 48 24.652 -5.560 9.996 1.00 0.00 N ATOM 745 CA ARG A 48 25.192 -4.928 8.793 1.00 0.00 C ATOM 746 C ARG A 48 24.331 -5.268 7.577 1.00 0.00 C ATOM 747 O ARG A 48 24.041 -4.407 6.743 1.00 0.00 O ATOM 748 CB ARG A 48 26.638 -5.385 8.559 1.00 0.00 C ATOM 749 CG ARG A 48 27.285 -4.781 7.321 1.00 0.00 C ATOM 750 CD ARG A 48 28.689 -5.326 7.103 1.00 0.00 C ATOM 751 NE ARG A 48 28.691 -6.784 6.949 1.00 0.00 N ATOM 752 CZ ARG A 48 29.766 -7.552 7.141 1.00 0.00 C ATOM 753 NH1 ARG A 48 30.943 -7.009 7.416 1.00 0.00 N ATOM 754 NH2 ARG A 48 29.671 -8.872 7.032 1.00 0.00 N ATOM 0 H ARG A 48 25.286 -6.225 10.439 1.00 0.00 H new ATOM 0 HA ARG A 48 25.181 -3.847 8.935 1.00 0.00 H new ATOM 0 HB2 ARG A 48 27.236 -5.125 9.432 1.00 0.00 H new ATOM 0 HB3 ARG A 48 26.655 -6.471 8.472 1.00 0.00 H new ATOM 0 HG2 ARG A 48 26.671 -4.996 6.447 1.00 0.00 H new ATOM 0 HG3 ARG A 48 27.326 -3.697 7.423 1.00 0.00 H new ATOM 0 HD2 ARG A 48 29.123 -4.866 6.215 1.00 0.00 H new ATOM 0 HD3 ARG A 48 29.321 -5.049 7.947 1.00 0.00 H new ATOM 0 HE ARG A 48 27.819 -7.239 6.679 1.00 0.00 H new ATOM 0 HH11 ARG A 48 31.034 -5.995 7.483 1.00 0.00 H new ATOM 0 HH12 ARG A 48 31.758 -7.605 7.561 1.00 0.00 H new ATOM 0 HH21 ARG A 48 28.775 -9.301 6.801 1.00 0.00 H new ATOM 0 HH22 ARG A 48 30.494 -9.456 7.179 1.00 0.00 H new ATOM 768 N VAL A 49 23.914 -6.528 7.492 1.00 0.00 N ATOM 769 CA VAL A 49 23.080 -6.991 6.391 1.00 0.00 C ATOM 770 C VAL A 49 21.746 -6.252 6.375 1.00 0.00 C ATOM 771 O VAL A 49 21.265 -5.852 5.315 1.00 0.00 O ATOM 772 CB VAL A 49 22.824 -8.513 6.467 1.00 0.00 C ATOM 773 CG1 VAL A 49 21.923 -8.967 5.325 1.00 0.00 C ATOM 774 CG2 VAL A 49 24.138 -9.277 6.435 1.00 0.00 C ATOM 0 H VAL A 49 24.142 -7.249 8.177 1.00 0.00 H new ATOM 0 HA VAL A 49 23.623 -6.779 5.470 1.00 0.00 H new ATOM 0 HB VAL A 49 22.319 -8.725 7.410 1.00 0.00 H new ATOM 0 HG11 VAL A 49 21.756 -10.042 5.398 1.00 0.00 H new ATOM 0 HG12 VAL A 49 20.967 -8.446 5.387 1.00 0.00 H new ATOM 0 HG13 VAL A 49 22.400 -8.738 4.372 1.00 0.00 H new ATOM 0 HG21 VAL A 49 23.938 -10.347 6.489 1.00 0.00 H new ATOM 0 HG22 VAL A 49 24.666 -9.053 5.508 1.00 0.00 H new ATOM 0 HG23 VAL A 49 24.753 -8.979 7.284 1.00 0.00 H new ATOM 784 N TRP A 50 21.162 -6.060 7.553 1.00 0.00 N ATOM 785 CA TRP A 50 19.902 -5.331 7.670 1.00 0.00 C ATOM 786 C TRP A 50 20.046 -3.900 7.160 1.00 0.00 C ATOM 787 O TRP A 50 19.182 -3.399 6.440 1.00 0.00 O ATOM 788 CB TRP A 50 19.411 -5.317 9.117 1.00 0.00 C ATOM 789 CG TRP A 50 18.944 -6.654 9.607 1.00 0.00 C ATOM 790 CD1 TRP A 50 18.496 -7.695 8.846 1.00 0.00 C ATOM 791 CD2 TRP A 50 18.860 -7.088 10.969 1.00 0.00 C ATOM 792 NE1 TRP A 50 18.151 -8.751 9.650 1.00 0.00 N ATOM 793 CE2 TRP A 50 18.365 -8.402 10.956 1.00 0.00 C ATOM 794 CE3 TRP A 50 19.163 -6.494 12.199 1.00 0.00 C ATOM 795 CZ2 TRP A 50 18.161 -9.135 12.122 1.00 0.00 C ATOM 796 CZ3 TRP A 50 18.960 -7.220 13.357 1.00 0.00 C ATOM 797 CH2 TRP A 50 18.465 -8.531 13.311 1.00 0.00 C ATOM 0 H TRP A 50 21.539 -6.398 8.439 1.00 0.00 H new ATOM 0 HA TRP A 50 19.167 -5.849 7.054 1.00 0.00 H new ATOM 0 HB2 TRP A 50 20.216 -4.965 9.761 1.00 0.00 H new ATOM 0 HB3 TRP A 50 18.594 -4.601 9.207 1.00 0.00 H new ATOM 0 HD1 TRP A 50 18.424 -7.688 7.768 1.00 0.00 H new ATOM 0 HE1 TRP A 50 17.793 -9.650 9.327 1.00 0.00 H new ATOM 0 HE3 TRP A 50 19.549 -5.486 12.243 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 17.777 -10.144 12.089 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 19.186 -6.771 14.313 1.00 0.00 H new ATOM 0 HH2 TRP A 50 18.321 -9.075 14.233 1.00 0.00 H new ATOM 808 N VAL A 51 21.143 -3.249 7.532 1.00 0.00 N ATOM 809 CA VAL A 51 21.411 -1.887 7.089 1.00 0.00 C ATOM 810 C VAL A 51 21.604 -1.846 5.574 1.00 0.00 C ATOM 811 O VAL A 51 21.076 -0.961 4.896 1.00 0.00 O ATOM 812 CB VAL A 51 22.657 -1.300 7.789 1.00 0.00 C ATOM 813 CG1 VAL A 51 22.925 0.122 7.319 1.00 0.00 C ATOM 814 CG2 VAL A 51 22.487 -1.336 9.300 1.00 0.00 C ATOM 0 H VAL A 51 21.861 -3.644 8.140 1.00 0.00 H new ATOM 0 HA VAL A 51 20.548 -1.279 7.359 1.00 0.00 H new ATOM 0 HB VAL A 51 23.516 -1.915 7.521 1.00 0.00 H new ATOM 0 HG11 VAL A 51 23.807 0.513 7.826 1.00 0.00 H new ATOM 0 HG12 VAL A 51 23.095 0.123 6.242 1.00 0.00 H new ATOM 0 HG13 VAL A 51 22.065 0.750 7.551 1.00 0.00 H new ATOM 0 HG21 VAL A 51 23.374 -0.919 9.776 1.00 0.00 H new ATOM 0 HG22 VAL A 51 21.613 -0.748 9.582 1.00 0.00 H new ATOM 0 HG23 VAL A 51 22.351 -2.367 9.626 1.00 0.00 H new ATOM 824 N ARG A 52 22.337 -2.828 5.053 1.00 0.00 N ATOM 825 CA ARG A 52 22.586 -2.922 3.618 1.00 0.00 C ATOM 826 C ARG A 52 21.287 -3.191 2.862 1.00 0.00 C ATOM 827 O ARG A 52 21.059 -2.644 1.783 1.00 0.00 O ATOM 828 CB ARG A 52 23.586 -4.038 3.317 1.00 0.00 C ATOM 829 CG ARG A 52 24.113 -4.006 1.890 1.00 0.00 C ATOM 830 CD ARG A 52 24.113 -5.389 1.255 1.00 0.00 C ATOM 831 NE ARG A 52 22.755 -5.873 0.986 1.00 0.00 N ATOM 832 CZ ARG A 52 22.479 -7.021 0.363 1.00 0.00 C ATOM 833 NH1 ARG A 52 23.467 -7.811 -0.047 1.00 0.00 N ATOM 834 NH2 ARG A 52 21.215 -7.375 0.144 1.00 0.00 N ATOM 0 H ARG A 52 22.769 -3.570 5.604 1.00 0.00 H new ATOM 0 HA ARG A 52 23.001 -1.970 3.289 1.00 0.00 H new ATOM 0 HB2 ARG A 52 24.425 -3.961 4.008 1.00 0.00 H new ATOM 0 HB3 ARG A 52 23.110 -5.002 3.500 1.00 0.00 H new ATOM 0 HG2 ARG A 52 23.500 -3.332 1.292 1.00 0.00 H new ATOM 0 HG3 ARG A 52 25.126 -3.604 1.886 1.00 0.00 H new ATOM 0 HD2 ARG A 52 24.678 -5.360 0.323 1.00 0.00 H new ATOM 0 HD3 ARG A 52 24.623 -6.090 1.915 1.00 0.00 H new ATOM 0 HE ARG A 52 21.972 -5.296 1.294 1.00 0.00 H new ATOM 0 HH11 ARG A 52 24.437 -7.540 0.114 1.00 0.00 H new ATOM 0 HH12 ARG A 52 23.255 -8.688 -0.523 1.00 0.00 H new ATOM 0 HH21 ARG A 52 20.455 -6.769 0.452 1.00 0.00 H new ATOM 0 HH22 ARG A 52 21.006 -8.253 -0.332 1.00 0.00 H new ATOM 848 N GLN A 53 20.439 -4.042 3.426 1.00 0.00 N ATOM 849 CA GLN A 53 19.162 -4.362 2.803 1.00 0.00 C ATOM 850 C GLN A 53 18.255 -3.141 2.829 1.00 0.00 C ATOM 851 O GLN A 53 17.537 -2.868 1.871 1.00 0.00 O ATOM 852 CB GLN A 53 18.483 -5.538 3.512 1.00 0.00 C ATOM 853 CG GLN A 53 17.260 -6.070 2.778 1.00 0.00 C ATOM 854 CD GLN A 53 17.614 -6.791 1.489 1.00 0.00 C ATOM 855 OE1 GLN A 53 18.635 -6.507 0.855 1.00 0.00 O ATOM 856 NE2 GLN A 53 16.766 -7.724 1.085 1.00 0.00 N ATOM 0 H GLN A 53 20.612 -4.521 4.310 1.00 0.00 H new ATOM 0 HA GLN A 53 19.347 -4.652 1.769 1.00 0.00 H new ATOM 0 HB2 GLN A 53 19.205 -6.346 3.630 1.00 0.00 H new ATOM 0 HB3 GLN A 53 18.188 -5.226 4.514 1.00 0.00 H new ATOM 0 HG2 GLN A 53 16.717 -6.752 3.433 1.00 0.00 H new ATOM 0 HG3 GLN A 53 16.588 -5.242 2.553 1.00 0.00 H new ATOM 0 HE21 GLN A 53 15.933 -7.930 1.637 1.00 0.00 H new ATOM 0 HE22 GLN A 53 16.946 -8.237 0.222 1.00 0.00 H new ATOM 865 N HIS A 54 18.318 -2.396 3.925 1.00 0.00 N ATOM 866 CA HIS A 54 17.534 -1.177 4.075 1.00 0.00 C ATOM 867 C HIS A 54 18.030 -0.097 3.111 1.00 0.00 C ATOM 868 O HIS A 54 17.325 0.864 2.821 1.00 0.00 O ATOM 869 CB HIS A 54 17.603 -0.679 5.521 1.00 0.00 C ATOM 870 CG HIS A 54 16.689 0.470 5.812 1.00 0.00 C ATOM 871 ND1 HIS A 54 17.124 1.774 5.891 1.00 0.00 N ATOM 872 CD2 HIS A 54 15.356 0.503 6.052 1.00 0.00 C ATOM 873 CE1 HIS A 54 16.099 2.562 6.166 1.00 0.00 C ATOM 874 NE2 HIS A 54 15.016 1.814 6.267 1.00 0.00 N ATOM 0 H HIS A 54 18.908 -2.616 4.728 1.00 0.00 H new ATOM 0 HA HIS A 54 16.495 -1.400 3.833 1.00 0.00 H new ATOM 0 HB2 HIS A 54 17.358 -1.503 6.191 1.00 0.00 H new ATOM 0 HB3 HIS A 54 18.628 -0.381 5.744 1.00 0.00 H new ATOM 0 HD2 HIS A 54 14.687 -0.344 6.071 1.00 0.00 H new ATOM 0 HE1 HIS A 54 16.140 3.634 6.287 1.00 0.00 H new ATOM 0 HE2 HIS A 54 14.077 2.156 6.472 1.00 0.00 H new ATOM 883 N GLU A 55 19.252 -0.259 2.627 1.00 0.00 N ATOM 884 CA GLU A 55 19.782 0.614 1.592 1.00 0.00 C ATOM 885 C GLU A 55 19.081 0.290 0.273 1.00 0.00 C ATOM 886 O GLU A 55 18.615 1.179 -0.443 1.00 0.00 O ATOM 887 CB GLU A 55 21.304 0.425 1.484 1.00 0.00 C ATOM 888 CG GLU A 55 22.021 1.463 0.630 1.00 0.00 C ATOM 889 CD GLU A 55 21.951 1.179 -0.860 1.00 0.00 C ATOM 890 OE1 GLU A 55 22.688 0.287 -1.335 1.00 0.00 O ATOM 891 OE2 GLU A 55 21.180 1.860 -1.566 1.00 0.00 O ATOM 0 H GLU A 55 19.896 -0.988 2.935 1.00 0.00 H new ATOM 0 HA GLU A 55 19.596 1.659 1.839 1.00 0.00 H new ATOM 0 HB2 GLU A 55 21.730 0.445 2.487 1.00 0.00 H new ATOM 0 HB3 GLU A 55 21.504 -0.564 1.072 1.00 0.00 H new ATOM 0 HG2 GLU A 55 21.587 2.444 0.825 1.00 0.00 H new ATOM 0 HG3 GLU A 55 23.067 1.511 0.933 1.00 0.00 H new