USER MOD reduce.3.24.130724 H: found=0, std=0, add=496, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 497 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 54 LYS NZ :NH3+ -167:sc= 0 (180deg=-0.0393) USER MOD Set 1.2: A 63 MET CE :methyl -166:sc= -6.76! (180deg=-8.58!) USER MOD Set 2.1: A 29 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 49 GLN : amide:sc= 0 X(o=0,f=0.051) USER MOD Single : A 15 TYR OH : rot 130:sc= 0.3 USER MOD Single : A 16 GLN : amide:sc= -3.76! C(o=-3.8!,f=-9.3!) USER MOD Single : A 17 LYS NZ :NH3+ -158:sc= -0.0784 (180deg=-0.549) USER MOD Single : A 22 GLN : amide:sc= -2.04 X(o=-2,f=-1.8) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot -101:sc= -0.204 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 SER OG : rot -79:sc= 0.334! USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 THR OG1 : rot -8:sc= -3.31 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 SER OG : rot 180:sc= -0.944 USER MOD Single : A 56 LYS NZ :NH3+ -111:sc= -0.0178 (180deg=-0.284) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 GLN : amide:sc= -0.0398 K(o=-0.04,f=-1.7!) USER MOD Single : A 65 GLN : amide:sc= 0 X(o=0,f=-0.097) USER MOD Single : A 69 THR OG1 : rot 160:sc= 0.0811 USER MOD ----------------------------------------------------------------- ATOM 163 N CYS A 11 -2.586 -10.040 -5.934 1.00 0.00 N ATOM 164 CA CYS A 11 -3.112 -10.232 -4.583 1.00 0.00 C ATOM 165 C CYS A 11 -2.083 -9.797 -3.542 1.00 0.00 C ATOM 166 O CYS A 11 -1.029 -9.258 -3.878 1.00 0.00 O ATOM 167 CB CYS A 11 -3.459 -11.705 -4.343 1.00 0.00 C ATOM 168 SG CYS A 11 -4.570 -12.299 -5.644 1.00 0.00 S ATOM 0 HA CYS A 11 -4.012 -9.624 -4.488 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -2.549 -12.304 -4.329 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.932 -11.822 -3.368 1.00 0.00 H new ATOM 173 N CYS A 12 -2.402 -10.040 -2.273 1.00 0.00 N ATOM 174 CA CYS A 12 -1.497 -9.672 -1.186 1.00 0.00 C ATOM 175 C CYS A 12 -2.084 -10.086 0.159 1.00 0.00 C ATOM 176 O CYS A 12 -2.812 -9.326 0.797 1.00 0.00 O ATOM 177 CB CYS A 12 -1.253 -8.161 -1.177 1.00 0.00 C ATOM 178 SG CYS A 12 0.370 -7.818 -0.455 1.00 0.00 S ATOM 0 H CYS A 12 -3.270 -10.485 -1.974 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.552 -10.191 -1.347 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.302 -7.768 -2.192 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -2.032 -7.659 -0.603 1.00 0.00 H new ATOM 183 N LEU A 13 -1.754 -11.302 0.586 1.00 0.00 N ATOM 184 CA LEU A 13 -2.251 -11.810 1.863 1.00 0.00 C ATOM 185 C LEU A 13 -1.612 -11.048 3.019 1.00 0.00 C ATOM 186 O LEU A 13 -2.261 -10.757 4.024 1.00 0.00 O ATOM 187 CB LEU A 13 -1.931 -13.299 2.009 1.00 0.00 C ATOM 188 CG LEU A 13 -2.560 -14.205 0.949 1.00 0.00 C ATOM 189 CD1 LEU A 13 -1.731 -15.484 0.811 1.00 0.00 C ATOM 190 CD2 LEU A 13 -3.986 -14.567 1.369 1.00 0.00 C ATOM 0 H LEU A 13 -1.152 -11.948 0.075 1.00 0.00 H new ATOM 0 HA LEU A 13 -3.332 -11.669 1.886 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.849 -13.427 1.978 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -2.263 -13.631 2.992 1.00 0.00 H new ATOM 0 HG LEU A 13 -2.583 -13.682 -0.007 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -2.180 -16.129 0.056 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -0.714 -15.228 0.512 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -1.707 -16.007 1.767 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -4.435 -15.213 0.614 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -3.962 -15.089 2.325 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -4.578 -13.657 1.467 1.00 0.00 H new ATOM 202 N GLY A 14 -0.333 -10.727 2.860 1.00 0.00 N ATOM 203 CA GLY A 14 0.394 -9.992 3.892 1.00 0.00 C ATOM 204 C GLY A 14 0.253 -8.490 3.679 1.00 0.00 C ATOM 205 O GLY A 14 -0.159 -8.037 2.610 1.00 0.00 O ATOM 0 H GLY A 14 0.219 -10.961 2.035 1.00 0.00 H new ATOM 0 HA2 GLY A 14 0.012 -10.263 4.876 1.00 0.00 H new ATOM 0 HA3 GLY A 14 1.448 -10.271 3.871 1.00 0.00 H new ATOM 209 N TYR A 15 0.598 -7.721 4.707 1.00 0.00 N ATOM 210 CA TYR A 15 0.502 -6.267 4.619 1.00 0.00 C ATOM 211 C TYR A 15 1.686 -5.606 5.317 1.00 0.00 C ATOM 212 O TYR A 15 2.562 -6.279 5.861 1.00 0.00 O ATOM 213 CB TYR A 15 -0.796 -5.775 5.262 1.00 0.00 C ATOM 214 CG TYR A 15 -1.972 -6.279 4.461 1.00 0.00 C ATOM 215 CD1 TYR A 15 -2.437 -7.587 4.647 1.00 0.00 C ATOM 216 CD2 TYR A 15 -2.597 -5.441 3.530 1.00 0.00 C ATOM 217 CE1 TYR A 15 -3.527 -8.056 3.904 1.00 0.00 C ATOM 218 CE2 TYR A 15 -3.687 -5.910 2.787 1.00 0.00 C ATOM 219 CZ TYR A 15 -4.151 -7.216 2.973 1.00 0.00 C ATOM 220 OH TYR A 15 -5.225 -7.679 2.240 1.00 0.00 O ATOM 0 H TYR A 15 0.942 -8.074 5.600 1.00 0.00 H new ATOM 0 HA TYR A 15 0.509 -5.996 3.563 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -0.863 -6.130 6.290 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -0.807 -4.686 5.299 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -1.954 -8.234 5.364 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -2.238 -4.433 3.385 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -3.886 -9.064 4.049 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -4.170 -5.263 2.070 1.00 0.00 H new ATOM 0 HH TYR A 15 -5.959 -7.032 2.291 1.00 0.00 H new ATOM 230 N GLN A 16 1.702 -4.277 5.290 1.00 0.00 N ATOM 231 CA GLN A 16 2.784 -3.520 5.918 1.00 0.00 C ATOM 232 C GLN A 16 2.854 -3.813 7.412 1.00 0.00 C ATOM 233 O GLN A 16 3.919 -4.114 7.954 1.00 0.00 O ATOM 234 CB GLN A 16 2.567 -2.013 5.730 1.00 0.00 C ATOM 235 CG GLN A 16 3.793 -1.242 6.232 1.00 0.00 C ATOM 236 CD GLN A 16 5.010 -1.589 5.380 1.00 0.00 C ATOM 237 OE1 GLN A 16 5.318 -0.895 4.412 1.00 0.00 O ATOM 238 NE2 GLN A 16 5.733 -2.632 5.690 1.00 0.00 N ATOM 0 H GLN A 16 0.985 -3.704 4.844 1.00 0.00 H new ATOM 0 HA GLN A 16 3.716 -3.824 5.440 1.00 0.00 H new ATOM 0 HB2 GLN A 16 2.393 -1.791 4.677 1.00 0.00 H new ATOM 0 HB3 GLN A 16 1.678 -1.694 6.274 1.00 0.00 H new ATOM 0 HG2 GLN A 16 3.602 -0.170 6.189 1.00 0.00 H new ATOM 0 HG3 GLN A 16 3.987 -1.489 7.276 1.00 0.00 H new ATOM 0 HE21 GLN A 16 5.479 -3.208 6.492 1.00 0.00 H new ATOM 0 HE22 GLN A 16 6.552 -2.870 5.130 1.00 0.00 H new ATOM 247 N LYS A 17 1.708 -3.692 8.075 1.00 0.00 N ATOM 248 CA LYS A 17 1.635 -3.914 9.523 1.00 0.00 C ATOM 249 C LYS A 17 2.394 -2.816 10.285 1.00 0.00 C ATOM 250 O LYS A 17 2.629 -2.937 11.487 1.00 0.00 O ATOM 251 CB LYS A 17 2.219 -5.280 9.901 1.00 0.00 C ATOM 252 CG LYS A 17 1.750 -5.664 11.307 1.00 0.00 C ATOM 253 CD LYS A 17 1.697 -7.188 11.428 1.00 0.00 C ATOM 254 CE LYS A 17 1.350 -7.574 12.867 1.00 0.00 C ATOM 255 NZ LYS A 17 2.459 -7.162 13.774 1.00 0.00 N ATOM 0 H LYS A 17 0.820 -3.443 7.640 1.00 0.00 H new ATOM 0 HA LYS A 17 0.582 -3.885 9.802 1.00 0.00 H new ATOM 0 HB2 LYS A 17 1.902 -6.035 9.181 1.00 0.00 H new ATOM 0 HB3 LYS A 17 3.308 -5.244 9.866 1.00 0.00 H new ATOM 0 HG2 LYS A 17 2.429 -5.253 12.054 1.00 0.00 H new ATOM 0 HG3 LYS A 17 0.766 -5.238 11.503 1.00 0.00 H new ATOM 0 HD2 LYS A 17 0.952 -7.592 10.742 1.00 0.00 H new ATOM 0 HD3 LYS A 17 2.657 -7.619 11.146 1.00 0.00 H new ATOM 0 HE2 LYS A 17 0.420 -7.092 13.170 1.00 0.00 H new ATOM 0 HE3 LYS A 17 1.189 -8.650 12.937 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 2.420 -7.725 14.648 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 3.371 -7.320 13.301 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 2.360 -6.153 14.007 1.00 0.00 H new ATOM 269 N ARG A 18 2.766 -1.741 9.576 1.00 0.00 N ATOM 270 CA ARG A 18 3.486 -0.631 10.189 1.00 0.00 C ATOM 271 C ARG A 18 3.052 0.683 9.529 1.00 0.00 C ATOM 272 O ARG A 18 2.763 0.705 8.333 1.00 0.00 O ATOM 273 CB ARG A 18 4.996 -0.799 10.003 1.00 0.00 C ATOM 274 CG ARG A 18 5.554 -1.717 11.092 1.00 0.00 C ATOM 275 CD ARG A 18 6.097 -0.872 12.247 1.00 0.00 C ATOM 276 NE ARG A 18 6.054 -1.625 13.502 1.00 0.00 N ATOM 277 CZ ARG A 18 6.425 -1.083 14.672 1.00 0.00 C ATOM 278 NH1 ARG A 18 6.849 0.156 14.743 1.00 0.00 N ATOM 279 NH2 ARG A 18 6.365 -1.803 15.758 1.00 0.00 N ATOM 0 H ARG A 18 2.578 -1.623 8.581 1.00 0.00 H new ATOM 0 HA ARG A 18 3.256 -0.616 11.254 1.00 0.00 H new ATOM 0 HB2 ARG A 18 5.206 -1.218 9.019 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.487 0.173 10.047 1.00 0.00 H new ATOM 0 HG2 ARG A 18 4.773 -2.386 11.453 1.00 0.00 H new ATOM 0 HG3 ARG A 18 6.346 -2.344 10.683 1.00 0.00 H new ATOM 0 HD2 ARG A 18 7.122 -0.570 12.033 1.00 0.00 H new ATOM 0 HD3 ARG A 18 5.509 0.041 12.344 1.00 0.00 H new ATOM 0 HE ARG A 18 5.732 -2.593 13.486 1.00 0.00 H new ATOM 0 HH11 ARG A 18 6.901 0.726 13.899 1.00 0.00 H new ATOM 0 HH12 ARG A 18 7.126 0.549 15.642 1.00 0.00 H new ATOM 0 HH21 ARG A 18 6.038 -2.768 15.713 1.00 0.00 H new ATOM 0 HH22 ARG A 18 6.645 -1.401 16.653 1.00 0.00 H new ATOM 293 N PRO A 19 2.989 1.792 10.283 1.00 0.00 N ATOM 294 CA PRO A 19 2.577 3.087 9.717 1.00 0.00 C ATOM 295 C PRO A 19 3.715 3.850 9.043 1.00 0.00 C ATOM 296 O PRO A 19 4.720 4.186 9.671 1.00 0.00 O ATOM 297 CB PRO A 19 2.073 3.828 10.948 1.00 0.00 C ATOM 298 CG PRO A 19 2.747 3.196 12.162 1.00 0.00 C ATOM 299 CD PRO A 19 3.312 1.840 11.726 1.00 0.00 C ATOM 0 HA PRO A 19 1.841 2.974 8.921 1.00 0.00 H new ATOM 0 HB2 PRO A 19 2.313 4.889 10.884 1.00 0.00 H new ATOM 0 HB3 PRO A 19 0.989 3.751 11.026 1.00 0.00 H new ATOM 0 HG2 PRO A 19 3.543 3.840 12.536 1.00 0.00 H new ATOM 0 HG3 PRO A 19 2.031 3.069 12.974 1.00 0.00 H new ATOM 0 HD2 PRO A 19 4.386 1.775 11.901 1.00 0.00 H new ATOM 0 HD3 PRO A 19 2.850 1.017 12.270 1.00 0.00 H new ATOM 307 N LEU A 20 3.534 4.121 7.751 1.00 0.00 N ATOM 308 CA LEU A 20 4.538 4.853 6.980 1.00 0.00 C ATOM 309 C LEU A 20 4.153 6.334 6.892 1.00 0.00 C ATOM 310 O LEU A 20 2.973 6.675 6.987 1.00 0.00 O ATOM 311 CB LEU A 20 4.666 4.290 5.553 1.00 0.00 C ATOM 312 CG LEU A 20 4.250 2.825 5.371 1.00 0.00 C ATOM 313 CD1 LEU A 20 4.604 2.366 3.956 1.00 0.00 C ATOM 314 CD2 LEU A 20 4.988 1.954 6.388 1.00 0.00 C ATOM 0 H LEU A 20 2.708 3.847 7.219 1.00 0.00 H new ATOM 0 HA LEU A 20 5.494 4.741 7.491 1.00 0.00 H new ATOM 0 HB2 LEU A 20 4.062 4.905 4.885 1.00 0.00 H new ATOM 0 HB3 LEU A 20 5.703 4.396 5.233 1.00 0.00 H new ATOM 0 HG LEU A 20 3.175 2.732 5.525 1.00 0.00 H new ATOM 0 HD11 LEU A 20 4.308 1.325 3.827 1.00 0.00 H new ATOM 0 HD12 LEU A 20 4.077 2.986 3.230 1.00 0.00 H new ATOM 0 HD13 LEU A 20 5.679 2.460 3.801 1.00 0.00 H new ATOM 0 HD21 LEU A 20 4.692 0.913 6.258 1.00 0.00 H new ATOM 0 HD22 LEU A 20 6.063 2.047 6.235 1.00 0.00 H new ATOM 0 HD23 LEU A 20 4.736 2.280 7.397 1.00 0.00 H new ATOM 326 N PRO A 21 5.130 7.236 6.705 1.00 0.00 N ATOM 327 CA PRO A 21 4.847 8.677 6.603 1.00 0.00 C ATOM 328 C PRO A 21 4.424 9.093 5.197 1.00 0.00 C ATOM 329 O PRO A 21 5.072 8.743 4.209 1.00 0.00 O ATOM 330 CB PRO A 21 6.189 9.300 6.963 1.00 0.00 C ATOM 331 CG PRO A 21 7.261 8.256 6.661 1.00 0.00 C ATOM 332 CD PRO A 21 6.566 6.891 6.585 1.00 0.00 C ATOM 0 HA PRO A 21 4.020 8.986 7.242 1.00 0.00 H new ATOM 0 HB2 PRO A 21 6.361 10.208 6.384 1.00 0.00 H new ATOM 0 HB3 PRO A 21 6.213 9.584 8.015 1.00 0.00 H new ATOM 0 HG2 PRO A 21 7.764 8.483 5.721 1.00 0.00 H new ATOM 0 HG3 PRO A 21 8.025 8.255 7.439 1.00 0.00 H new ATOM 0 HD2 PRO A 21 6.781 6.381 5.646 1.00 0.00 H new ATOM 0 HD3 PRO A 21 6.890 6.229 7.388 1.00 0.00 H new ATOM 340 N GLN A 22 3.339 9.856 5.120 1.00 0.00 N ATOM 341 CA GLN A 22 2.845 10.333 3.831 1.00 0.00 C ATOM 342 C GLN A 22 3.754 11.434 3.262 1.00 0.00 C ATOM 343 O GLN A 22 3.588 11.860 2.119 1.00 0.00 O ATOM 344 CB GLN A 22 1.427 10.886 3.984 1.00 0.00 C ATOM 345 CG GLN A 22 0.743 10.939 2.615 1.00 0.00 C ATOM 346 CD GLN A 22 0.888 12.338 2.023 1.00 0.00 C ATOM 347 OE1 GLN A 22 0.546 13.330 2.667 1.00 0.00 O ATOM 348 NE2 GLN A 22 1.382 12.477 0.824 1.00 0.00 N ATOM 0 H GLN A 22 2.789 10.156 5.925 1.00 0.00 H new ATOM 0 HA GLN A 22 2.842 9.488 3.142 1.00 0.00 H new ATOM 0 HB2 GLN A 22 0.853 10.257 4.664 1.00 0.00 H new ATOM 0 HB3 GLN A 22 1.461 11.883 4.423 1.00 0.00 H new ATOM 0 HG2 GLN A 22 1.188 10.202 1.946 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -0.312 10.683 2.714 1.00 0.00 H new ATOM 0 HE21 GLN A 22 1.665 11.655 0.291 1.00 0.00 H new ATOM 0 HE22 GLN A 22 1.485 13.408 0.420 1.00 0.00 H new ATOM 357 N VAL A 23 4.712 11.897 4.074 1.00 0.00 N ATOM 358 CA VAL A 23 5.637 12.947 3.655 1.00 0.00 C ATOM 359 C VAL A 23 6.345 12.591 2.338 1.00 0.00 C ATOM 360 O VAL A 23 6.830 13.474 1.631 1.00 0.00 O ATOM 361 CB VAL A 23 6.679 13.176 4.762 1.00 0.00 C ATOM 362 CG1 VAL A 23 7.507 11.904 4.975 1.00 0.00 C ATOM 363 CG2 VAL A 23 7.611 14.327 4.378 1.00 0.00 C ATOM 0 H VAL A 23 4.864 11.559 5.024 1.00 0.00 H new ATOM 0 HA VAL A 23 5.063 13.858 3.484 1.00 0.00 H new ATOM 0 HB VAL A 23 6.156 13.427 5.685 1.00 0.00 H new ATOM 0 HG11 VAL A 23 8.242 12.076 5.761 1.00 0.00 H new ATOM 0 HG12 VAL A 23 6.849 11.086 5.267 1.00 0.00 H new ATOM 0 HG13 VAL A 23 8.020 11.644 4.049 1.00 0.00 H new ATOM 0 HG21 VAL A 23 8.345 14.480 5.169 1.00 0.00 H new ATOM 0 HG22 VAL A 23 8.125 14.084 3.448 1.00 0.00 H new ATOM 0 HG23 VAL A 23 7.028 15.238 4.243 1.00 0.00 H new ATOM 373 N LEU A 24 6.414 11.298 2.021 1.00 0.00 N ATOM 374 CA LEU A 24 7.085 10.873 0.788 1.00 0.00 C ATOM 375 C LEU A 24 6.213 9.931 -0.055 1.00 0.00 C ATOM 376 O LEU A 24 6.638 9.479 -1.119 1.00 0.00 O ATOM 377 CB LEU A 24 8.432 10.195 1.113 1.00 0.00 C ATOM 378 CG LEU A 24 8.396 8.723 1.574 1.00 0.00 C ATOM 379 CD1 LEU A 24 7.239 8.487 2.547 1.00 0.00 C ATOM 380 CD2 LEU A 24 8.239 7.805 0.359 1.00 0.00 C ATOM 0 H LEU A 24 6.025 10.542 2.584 1.00 0.00 H new ATOM 0 HA LEU A 24 7.264 11.771 0.197 1.00 0.00 H new ATOM 0 HB2 LEU A 24 9.061 10.254 0.225 1.00 0.00 H new ATOM 0 HB3 LEU A 24 8.923 10.779 1.891 1.00 0.00 H new ATOM 0 HG LEU A 24 9.332 8.499 2.086 1.00 0.00 H new ATOM 0 HD11 LEU A 24 7.233 7.443 2.859 1.00 0.00 H new ATOM 0 HD12 LEU A 24 7.363 9.126 3.421 1.00 0.00 H new ATOM 0 HD13 LEU A 24 6.296 8.724 2.055 1.00 0.00 H new ATOM 0 HD21 LEU A 24 8.214 6.766 0.689 1.00 0.00 H new ATOM 0 HD22 LEU A 24 7.310 8.044 -0.160 1.00 0.00 H new ATOM 0 HD23 LEU A 24 9.081 7.951 -0.318 1.00 0.00 H new ATOM 392 N LEU A 25 4.998 9.638 0.410 1.00 0.00 N ATOM 393 CA LEU A 25 4.110 8.753 -0.340 1.00 0.00 C ATOM 394 C LEU A 25 3.577 9.469 -1.579 1.00 0.00 C ATOM 395 O LEU A 25 3.792 10.669 -1.757 1.00 0.00 O ATOM 396 CB LEU A 25 2.937 8.307 0.536 1.00 0.00 C ATOM 397 CG LEU A 25 2.418 6.887 0.282 1.00 0.00 C ATOM 398 CD1 LEU A 25 3.580 5.891 0.320 1.00 0.00 C ATOM 399 CD2 LEU A 25 1.405 6.523 1.369 1.00 0.00 C ATOM 0 H LEU A 25 4.613 9.993 1.285 1.00 0.00 H new ATOM 0 HA LEU A 25 4.679 7.875 -0.647 1.00 0.00 H new ATOM 0 HB2 LEU A 25 3.239 8.382 1.581 1.00 0.00 H new ATOM 0 HB3 LEU A 25 2.113 9.006 0.391 1.00 0.00 H new ATOM 0 HG LEU A 25 1.944 6.846 -0.699 1.00 0.00 H new ATOM 0 HD11 LEU A 25 3.203 4.885 0.139 1.00 0.00 H new ATOM 0 HD12 LEU A 25 4.307 6.150 -0.450 1.00 0.00 H new ATOM 0 HD13 LEU A 25 4.059 5.928 1.298 1.00 0.00 H new ATOM 0 HD21 LEU A 25 1.031 5.514 1.195 1.00 0.00 H new ATOM 0 HD22 LEU A 25 1.887 6.568 2.345 1.00 0.00 H new ATOM 0 HD23 LEU A 25 0.574 7.227 1.342 1.00 0.00 H new ATOM 411 N SER A 26 2.889 8.723 -2.440 1.00 0.00 N ATOM 412 CA SER A 26 2.342 9.307 -3.664 1.00 0.00 C ATOM 413 C SER A 26 0.850 9.005 -3.803 1.00 0.00 C ATOM 414 O SER A 26 0.015 9.907 -3.737 1.00 0.00 O ATOM 415 CB SER A 26 3.078 8.760 -4.889 1.00 0.00 C ATOM 416 OG SER A 26 3.192 9.789 -5.865 1.00 0.00 O ATOM 0 H SER A 26 2.698 7.728 -2.317 1.00 0.00 H new ATOM 0 HA SER A 26 2.479 10.387 -3.602 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.067 8.402 -4.604 1.00 0.00 H new ATOM 0 HB3 SER A 26 2.538 7.908 -5.302 1.00 0.00 H new ATOM 0 HG SER A 26 3.664 9.443 -6.651 1.00 0.00 H new ATOM 422 N SER A 27 0.526 7.731 -4.008 1.00 0.00 N ATOM 423 CA SER A 27 -0.872 7.328 -4.168 1.00 0.00 C ATOM 424 C SER A 27 -1.042 5.846 -3.841 1.00 0.00 C ATOM 425 O SER A 27 -0.103 5.180 -3.405 1.00 0.00 O ATOM 426 CB SER A 27 -1.335 7.582 -5.605 1.00 0.00 C ATOM 427 OG SER A 27 -0.215 7.526 -6.479 1.00 0.00 O ATOM 0 H SER A 27 1.200 6.968 -4.067 1.00 0.00 H new ATOM 0 HA SER A 27 -1.477 7.919 -3.481 1.00 0.00 H new ATOM 0 HB2 SER A 27 -2.076 6.838 -5.897 1.00 0.00 H new ATOM 0 HB3 SER A 27 -1.818 8.557 -5.676 1.00 0.00 H new ATOM 0 HG SER A 27 -0.510 7.687 -7.400 1.00 0.00 H new ATOM 433 N TRP A 28 -2.254 5.341 -4.053 1.00 0.00 N ATOM 434 CA TRP A 28 -2.549 3.934 -3.776 1.00 0.00 C ATOM 435 C TRP A 28 -3.471 3.362 -4.847 1.00 0.00 C ATOM 436 O TRP A 28 -4.419 4.016 -5.280 1.00 0.00 O ATOM 437 CB TRP A 28 -3.230 3.783 -2.411 1.00 0.00 C ATOM 438 CG TRP A 28 -4.371 4.747 -2.303 1.00 0.00 C ATOM 439 CD1 TRP A 28 -4.263 6.025 -1.872 1.00 0.00 C ATOM 440 CD2 TRP A 28 -5.780 4.542 -2.626 1.00 0.00 C ATOM 441 NE1 TRP A 28 -5.511 6.618 -1.907 1.00 0.00 N ATOM 442 CE2 TRP A 28 -6.479 5.744 -2.365 1.00 0.00 C ATOM 443 CE3 TRP A 28 -6.513 3.442 -3.112 1.00 0.00 C ATOM 444 CZ2 TRP A 28 -7.853 5.851 -2.581 1.00 0.00 C ATOM 445 CZ3 TRP A 28 -7.896 3.549 -3.329 1.00 0.00 C ATOM 446 CH2 TRP A 28 -8.564 4.751 -3.064 1.00 0.00 C ATOM 0 H TRP A 28 -3.043 5.878 -4.413 1.00 0.00 H new ATOM 0 HA TRP A 28 -1.604 3.391 -3.775 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -3.591 2.762 -2.286 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -2.510 3.966 -1.613 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -3.349 6.504 -1.552 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -5.695 7.582 -1.629 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -6.008 2.510 -3.319 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -8.364 6.780 -2.376 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -8.448 2.699 -3.703 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -9.628 4.827 -3.233 1.00 0.00 H new ATOM 457 N TYR A 29 -3.190 2.128 -5.266 1.00 0.00 N ATOM 458 CA TYR A 29 -4.015 1.480 -6.282 1.00 0.00 C ATOM 459 C TYR A 29 -4.655 0.199 -5.713 1.00 0.00 C ATOM 460 O TYR A 29 -4.019 -0.520 -4.943 1.00 0.00 O ATOM 461 CB TYR A 29 -3.183 1.159 -7.542 1.00 0.00 C ATOM 462 CG TYR A 29 -2.229 0.001 -7.307 1.00 0.00 C ATOM 463 CD1 TYR A 29 -0.989 0.213 -6.689 1.00 0.00 C ATOM 464 CD2 TYR A 29 -2.590 -1.288 -7.723 1.00 0.00 C ATOM 465 CE1 TYR A 29 -0.114 -0.861 -6.490 1.00 0.00 C ATOM 466 CE2 TYR A 29 -1.714 -2.360 -7.525 1.00 0.00 C ATOM 467 CZ TYR A 29 -0.475 -2.147 -6.908 1.00 0.00 C ATOM 468 OH TYR A 29 0.388 -3.204 -6.712 1.00 0.00 O ATOM 0 H TYR A 29 -2.411 1.566 -4.924 1.00 0.00 H new ATOM 0 HA TYR A 29 -4.810 2.168 -6.569 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -3.852 0.917 -8.368 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -2.617 2.042 -7.839 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -0.709 1.205 -6.366 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -3.546 -1.454 -8.197 1.00 0.00 H new ATOM 0 HE1 TYR A 29 0.841 -0.697 -6.013 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -1.993 -3.352 -7.848 1.00 0.00 H new ATOM 0 HH TYR A 29 -0.017 -4.026 -7.059 1.00 0.00 H new ATOM 478 N PRO A 30 -5.916 -0.102 -6.073 1.00 0.00 N ATOM 479 CA PRO A 30 -6.599 -1.306 -5.565 1.00 0.00 C ATOM 480 C PRO A 30 -6.239 -2.566 -6.349 1.00 0.00 C ATOM 481 O PRO A 30 -6.020 -2.521 -7.560 1.00 0.00 O ATOM 482 CB PRO A 30 -8.069 -0.953 -5.761 1.00 0.00 C ATOM 483 CG PRO A 30 -8.133 0.095 -6.867 1.00 0.00 C ATOM 484 CD PRO A 30 -6.738 0.716 -6.995 1.00 0.00 C ATOM 0 HA PRO A 30 -6.322 -1.538 -4.537 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -8.645 -1.837 -6.034 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -8.499 -0.565 -4.837 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -8.438 -0.360 -7.809 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -8.872 0.859 -6.628 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -6.367 0.664 -8.019 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -6.738 1.768 -6.709 1.00 0.00 H new ATOM 492 N THR A 31 -6.186 -3.691 -5.643 1.00 0.00 N ATOM 493 CA THR A 31 -5.857 -4.964 -6.278 1.00 0.00 C ATOM 494 C THR A 31 -7.128 -5.780 -6.509 1.00 0.00 C ATOM 495 O THR A 31 -8.235 -5.322 -6.226 1.00 0.00 O ATOM 496 CB THR A 31 -4.881 -5.762 -5.402 1.00 0.00 C ATOM 497 OG1 THR A 31 -4.616 -7.021 -6.003 1.00 0.00 O ATOM 498 CG2 THR A 31 -5.485 -5.972 -4.013 1.00 0.00 C ATOM 0 H THR A 31 -6.365 -3.749 -4.640 1.00 0.00 H new ATOM 0 HA THR A 31 -5.383 -4.759 -7.238 1.00 0.00 H new ATOM 0 HB THR A 31 -3.949 -5.205 -5.308 1.00 0.00 H new ATOM 0 HG1 THR A 31 -5.146 -7.714 -5.557 1.00 0.00 H new ATOM 0 HG21 THR A 31 -4.788 -6.539 -3.395 1.00 0.00 H new ATOM 0 HG22 THR A 31 -5.676 -5.004 -3.549 1.00 0.00 H new ATOM 0 HG23 THR A 31 -6.421 -6.523 -4.103 1.00 0.00 H new ATOM 506 N SER A 32 -6.957 -6.993 -7.030 1.00 0.00 N ATOM 507 CA SER A 32 -8.096 -7.869 -7.303 1.00 0.00 C ATOM 508 C SER A 32 -8.899 -8.130 -6.030 1.00 0.00 C ATOM 509 O SER A 32 -8.360 -8.116 -4.923 1.00 0.00 O ATOM 510 CB SER A 32 -7.614 -9.204 -7.871 1.00 0.00 C ATOM 511 OG SER A 32 -7.561 -9.120 -9.289 1.00 0.00 O ATOM 0 H SER A 32 -6.049 -7.390 -7.270 1.00 0.00 H new ATOM 0 HA SER A 32 -8.734 -7.369 -8.031 1.00 0.00 H new ATOM 0 HB2 SER A 32 -6.629 -9.447 -7.473 1.00 0.00 H new ATOM 0 HB3 SER A 32 -8.287 -10.006 -7.568 1.00 0.00 H new ATOM 0 HG SER A 32 -7.251 -9.974 -9.656 1.00 0.00 H new ATOM 517 N GLN A 33 -10.197 -8.366 -6.204 1.00 0.00 N ATOM 518 CA GLN A 33 -11.075 -8.628 -5.067 1.00 0.00 C ATOM 519 C GLN A 33 -11.118 -10.122 -4.752 1.00 0.00 C ATOM 520 O GLN A 33 -11.303 -10.523 -3.603 1.00 0.00 O ATOM 521 CB GLN A 33 -12.496 -8.144 -5.365 1.00 0.00 C ATOM 522 CG GLN A 33 -13.301 -8.091 -4.066 1.00 0.00 C ATOM 523 CD GLN A 33 -14.647 -7.423 -4.327 1.00 0.00 C ATOM 524 OE1 GLN A 33 -15.671 -8.097 -4.437 1.00 0.00 O ATOM 525 NE2 GLN A 33 -14.706 -6.124 -4.433 1.00 0.00 N ATOM 0 H GLN A 33 -10.661 -8.381 -7.112 1.00 0.00 H new ATOM 0 HA GLN A 33 -10.677 -8.088 -4.208 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -12.466 -7.157 -5.827 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -12.978 -8.814 -6.077 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -13.452 -9.098 -3.678 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -12.749 -7.537 -3.307 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -13.857 -5.566 -4.342 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -15.601 -5.667 -4.607 1.00 0.00 H new ATOM 534 N LEU A 34 -10.942 -10.942 -5.785 1.00 0.00 N ATOM 535 CA LEU A 34 -10.961 -12.390 -5.604 1.00 0.00 C ATOM 536 C LEU A 34 -9.568 -12.895 -5.228 1.00 0.00 C ATOM 537 O LEU A 34 -8.978 -13.727 -5.919 1.00 0.00 O ATOM 538 CB LEU A 34 -11.430 -13.088 -6.888 1.00 0.00 C ATOM 539 CG LEU A 34 -12.836 -12.710 -7.377 1.00 0.00 C ATOM 540 CD1 LEU A 34 -13.833 -12.790 -6.218 1.00 0.00 C ATOM 541 CD2 LEU A 34 -12.818 -11.284 -7.933 1.00 0.00 C ATOM 0 H LEU A 34 -10.786 -10.633 -6.745 1.00 0.00 H new ATOM 0 HA LEU A 34 -11.658 -12.623 -4.799 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -10.717 -12.865 -7.682 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -11.399 -14.165 -6.726 1.00 0.00 H new ATOM 0 HG LEU A 34 -13.139 -13.406 -8.159 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -14.827 -12.520 -6.574 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -13.852 -13.806 -5.824 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -13.531 -12.101 -5.430 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -13.816 -11.016 -8.280 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -12.508 -10.592 -7.150 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -12.117 -11.227 -8.766 1.00 0.00 H new ATOM 553 N CYS A 35 -9.048 -12.377 -4.119 1.00 0.00 N ATOM 554 CA CYS A 35 -7.721 -12.776 -3.652 1.00 0.00 C ATOM 555 C CYS A 35 -7.775 -13.310 -2.220 1.00 0.00 C ATOM 556 O CYS A 35 -6.757 -13.348 -1.533 1.00 0.00 O ATOM 557 CB CYS A 35 -6.767 -11.581 -3.683 1.00 0.00 C ATOM 558 SG CYS A 35 -6.269 -11.237 -5.389 1.00 0.00 S ATOM 0 H CYS A 35 -9.518 -11.688 -3.532 1.00 0.00 H new ATOM 0 HA CYS A 35 -7.365 -13.562 -4.318 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -7.253 -10.705 -3.253 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -5.888 -11.790 -3.073 1.00 0.00 H new ATOM 563 N SER A 36 -8.968 -13.716 -1.773 1.00 0.00 N ATOM 564 CA SER A 36 -9.143 -14.241 -0.412 1.00 0.00 C ATOM 565 C SER A 36 -8.985 -13.127 0.630 1.00 0.00 C ATOM 566 O SER A 36 -9.921 -12.816 1.366 1.00 0.00 O ATOM 567 CB SER A 36 -8.162 -15.395 -0.127 1.00 0.00 C ATOM 568 OG SER A 36 -6.932 -14.893 0.382 1.00 0.00 O ATOM 0 H SER A 36 -9.823 -13.692 -2.329 1.00 0.00 H new ATOM 0 HA SER A 36 -10.156 -14.636 -0.339 1.00 0.00 H new ATOM 0 HB2 SER A 36 -8.604 -16.086 0.591 1.00 0.00 H new ATOM 0 HB3 SER A 36 -7.980 -15.959 -1.042 1.00 0.00 H new ATOM 0 HG SER A 36 -6.392 -14.542 -0.356 1.00 0.00 H new ATOM 574 N LYS A 37 -7.800 -12.527 0.681 1.00 0.00 N ATOM 575 CA LYS A 37 -7.536 -11.448 1.628 1.00 0.00 C ATOM 576 C LYS A 37 -6.891 -10.260 0.898 1.00 0.00 C ATOM 577 O LYS A 37 -5.709 -9.971 1.092 1.00 0.00 O ATOM 578 CB LYS A 37 -6.605 -11.932 2.745 1.00 0.00 C ATOM 579 CG LYS A 37 -6.464 -10.838 3.805 1.00 0.00 C ATOM 580 CD LYS A 37 -6.294 -11.482 5.183 1.00 0.00 C ATOM 581 CE LYS A 37 -4.921 -12.149 5.270 1.00 0.00 C ATOM 582 NZ LYS A 37 -4.404 -12.043 6.664 1.00 0.00 N ATOM 0 H LYS A 37 -7.011 -12.768 0.081 1.00 0.00 H new ATOM 0 HA LYS A 37 -8.482 -11.133 2.069 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -7.004 -12.841 3.196 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -5.627 -12.183 2.334 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -5.605 -10.206 3.579 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -7.344 -10.195 3.798 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -6.393 -10.727 5.963 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -7.079 -12.219 5.351 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -4.994 -13.196 4.977 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -4.228 -11.672 4.577 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -3.470 -12.497 6.723 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -4.319 -11.041 6.928 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -5.061 -12.518 7.315 1.00 0.00 H new ATOM 596 N PRO A 38 -7.654 -9.562 0.038 1.00 0.00 N ATOM 597 CA PRO A 38 -7.124 -8.414 -0.718 1.00 0.00 C ATOM 598 C PRO A 38 -7.126 -7.115 0.083 1.00 0.00 C ATOM 599 O PRO A 38 -7.444 -7.096 1.272 1.00 0.00 O ATOM 600 CB PRO A 38 -8.095 -8.321 -1.889 1.00 0.00 C ATOM 601 CG PRO A 38 -9.398 -8.974 -1.443 1.00 0.00 C ATOM 602 CD PRO A 38 -9.079 -9.863 -0.237 1.00 0.00 C ATOM 0 HA PRO A 38 -6.080 -8.553 -1.000 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -8.262 -7.281 -2.170 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -7.691 -8.827 -2.766 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -10.135 -8.216 -1.176 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -9.827 -9.565 -2.252 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -9.713 -9.625 0.617 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -9.231 -10.918 -0.463 1.00 0.00 H new ATOM 610 N GLY A 39 -6.769 -6.030 -0.595 1.00 0.00 N ATOM 611 CA GLY A 39 -6.725 -4.715 0.037 1.00 0.00 C ATOM 612 C GLY A 39 -6.315 -3.658 -0.980 1.00 0.00 C ATOM 613 O GLY A 39 -6.938 -3.516 -2.033 1.00 0.00 O ATOM 0 H GLY A 39 -6.506 -6.034 -1.581 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -7.702 -4.470 0.453 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -6.018 -4.725 0.867 1.00 0.00 H new ATOM 617 N VAL A 40 -5.254 -2.922 -0.663 1.00 0.00 N ATOM 618 CA VAL A 40 -4.765 -1.886 -1.568 1.00 0.00 C ATOM 619 C VAL A 40 -3.266 -1.678 -1.379 1.00 0.00 C ATOM 620 O VAL A 40 -2.763 -1.662 -0.256 1.00 0.00 O ATOM 621 CB VAL A 40 -5.485 -0.556 -1.319 1.00 0.00 C ATOM 622 CG1 VAL A 40 -5.086 0.454 -2.393 1.00 0.00 C ATOM 623 CG2 VAL A 40 -6.996 -0.770 -1.368 1.00 0.00 C ATOM 0 H VAL A 40 -4.722 -3.021 0.202 1.00 0.00 H new ATOM 0 HA VAL A 40 -4.965 -2.217 -2.587 1.00 0.00 H new ATOM 0 HB VAL A 40 -5.202 -0.177 -0.337 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -5.600 1.398 -2.213 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -4.008 0.615 -2.359 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -5.365 0.071 -3.375 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -7.504 0.178 -1.190 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -7.277 -1.154 -2.348 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -7.287 -1.487 -0.600 1.00 0.00 H new ATOM 633 N ILE A 41 -2.564 -1.511 -2.494 1.00 0.00 N ATOM 634 CA ILE A 41 -1.125 -1.295 -2.452 1.00 0.00 C ATOM 635 C ILE A 41 -0.817 0.186 -2.687 1.00 0.00 C ATOM 636 O ILE A 41 -1.405 0.831 -3.555 1.00 0.00 O ATOM 637 CB ILE A 41 -0.432 -2.167 -3.517 1.00 0.00 C ATOM 638 CG1 ILE A 41 -0.521 -3.632 -3.087 1.00 0.00 C ATOM 639 CG2 ILE A 41 1.048 -1.783 -3.672 1.00 0.00 C ATOM 640 CD1 ILE A 41 -1.914 -4.176 -3.409 1.00 0.00 C ATOM 0 H ILE A 41 -2.966 -1.521 -3.432 1.00 0.00 H new ATOM 0 HA ILE A 41 -0.746 -1.580 -1.471 1.00 0.00 H new ATOM 0 HB ILE A 41 -0.931 -2.011 -4.473 1.00 0.00 H new ATOM 0 HG12 ILE A 41 0.238 -4.220 -3.603 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -0.322 -3.721 -2.019 1.00 0.00 H new ATOM 0 HG21 ILE A 41 1.510 -2.415 -4.430 1.00 0.00 H new ATOM 0 HG22 ILE A 41 1.123 -0.739 -3.975 1.00 0.00 H new ATOM 0 HG23 ILE A 41 1.562 -1.922 -2.721 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -1.977 -5.220 -3.102 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -2.664 -3.595 -2.873 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -2.095 -4.101 -4.481 1.00 0.00 H new ATOM 652 N PHE A 42 0.118 0.710 -1.899 1.00 0.00 N ATOM 653 CA PHE A 42 0.511 2.109 -2.022 1.00 0.00 C ATOM 654 C PHE A 42 1.690 2.242 -2.977 1.00 0.00 C ATOM 655 O PHE A 42 2.357 1.262 -3.301 1.00 0.00 O ATOM 656 CB PHE A 42 0.917 2.673 -0.660 1.00 0.00 C ATOM 657 CG PHE A 42 -0.310 3.152 0.075 1.00 0.00 C ATOM 658 CD1 PHE A 42 -1.066 2.251 0.832 1.00 0.00 C ATOM 659 CD2 PHE A 42 -0.690 4.497 0.001 1.00 0.00 C ATOM 660 CE1 PHE A 42 -2.203 2.695 1.517 1.00 0.00 C ATOM 661 CE2 PHE A 42 -1.828 4.941 0.685 1.00 0.00 C ATOM 662 CZ PHE A 42 -2.584 4.040 1.444 1.00 0.00 C ATOM 0 H PHE A 42 0.614 0.191 -1.174 1.00 0.00 H new ATOM 0 HA PHE A 42 -0.342 2.667 -2.408 1.00 0.00 H new ATOM 0 HB2 PHE A 42 1.428 1.908 -0.076 1.00 0.00 H new ATOM 0 HB3 PHE A 42 1.620 3.496 -0.791 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -0.773 1.213 0.888 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -0.106 5.192 -0.584 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -2.787 2.000 2.102 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -2.123 5.978 0.627 1.00 0.00 H new ATOM 0 HZ PHE A 42 -3.461 4.382 1.973 1.00 0.00 H new ATOM 672 N LEU A 43 1.941 3.469 -3.417 1.00 0.00 N ATOM 673 CA LEU A 43 3.049 3.728 -4.331 1.00 0.00 C ATOM 674 C LEU A 43 3.780 4.997 -3.914 1.00 0.00 C ATOM 675 O LEU A 43 3.360 6.106 -4.244 1.00 0.00 O ATOM 676 CB LEU A 43 2.545 3.899 -5.766 1.00 0.00 C ATOM 677 CG LEU A 43 1.373 2.998 -6.162 1.00 0.00 C ATOM 678 CD1 LEU A 43 0.778 3.489 -7.483 1.00 0.00 C ATOM 679 CD2 LEU A 43 1.866 1.559 -6.328 1.00 0.00 C ATOM 0 H LEU A 43 1.399 4.294 -3.160 1.00 0.00 H new ATOM 0 HA LEU A 43 3.726 2.874 -4.289 1.00 0.00 H new ATOM 0 HB2 LEU A 43 2.246 4.938 -5.907 1.00 0.00 H new ATOM 0 HB3 LEU A 43 3.373 3.710 -6.449 1.00 0.00 H new ATOM 0 HG LEU A 43 0.610 3.032 -5.384 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -0.057 2.848 -7.766 1.00 0.00 H new ATOM 0 HD12 LEU A 43 0.425 4.514 -7.365 1.00 0.00 H new ATOM 0 HD13 LEU A 43 1.541 3.456 -8.261 1.00 0.00 H new ATOM 0 HD21 LEU A 43 1.030 0.918 -6.610 1.00 0.00 H new ATOM 0 HD22 LEU A 43 2.629 1.523 -7.105 1.00 0.00 H new ATOM 0 HD23 LEU A 43 2.290 1.209 -5.387 1.00 0.00 H new ATOM 691 N THR A 44 4.880 4.830 -3.184 1.00 0.00 N ATOM 692 CA THR A 44 5.653 5.981 -2.732 1.00 0.00 C ATOM 693 C THR A 44 6.206 6.746 -3.931 1.00 0.00 C ATOM 694 O THR A 44 6.208 6.246 -5.055 1.00 0.00 O ATOM 695 CB THR A 44 6.812 5.530 -1.845 1.00 0.00 C ATOM 696 OG1 THR A 44 7.680 4.696 -2.597 1.00 0.00 O ATOM 697 CG2 THR A 44 6.268 4.755 -0.645 1.00 0.00 C ATOM 0 H THR A 44 5.251 3.924 -2.897 1.00 0.00 H new ATOM 0 HA THR A 44 4.994 6.632 -2.157 1.00 0.00 H new ATOM 0 HB THR A 44 7.361 6.402 -1.490 1.00 0.00 H new ATOM 0 HG1 THR A 44 7.272 4.498 -3.466 1.00 0.00 H new ATOM 0 HG21 THR A 44 7.096 4.434 -0.013 1.00 0.00 H new ATOM 0 HG22 THR A 44 5.600 5.397 -0.070 1.00 0.00 H new ATOM 0 HG23 THR A 44 5.719 3.881 -0.995 1.00 0.00 H new ATOM 705 N LYS A 45 6.673 7.965 -3.679 1.00 0.00 N ATOM 706 CA LYS A 45 7.225 8.795 -4.747 1.00 0.00 C ATOM 707 C LYS A 45 8.413 8.100 -5.409 1.00 0.00 C ATOM 708 O LYS A 45 8.432 7.889 -6.621 1.00 0.00 O ATOM 709 CB LYS A 45 7.684 10.145 -4.192 1.00 0.00 C ATOM 710 CG LYS A 45 6.482 11.087 -4.075 1.00 0.00 C ATOM 711 CD LYS A 45 6.624 11.949 -2.817 1.00 0.00 C ATOM 712 CE LYS A 45 6.059 13.344 -3.086 1.00 0.00 C ATOM 713 NZ LYS A 45 5.536 13.922 -1.816 1.00 0.00 N ATOM 0 H LYS A 45 6.681 8.397 -2.755 1.00 0.00 H new ATOM 0 HA LYS A 45 6.440 8.953 -5.487 1.00 0.00 H new ATOM 0 HB2 LYS A 45 8.149 10.009 -3.216 1.00 0.00 H new ATOM 0 HB3 LYS A 45 8.439 10.581 -4.846 1.00 0.00 H new ATOM 0 HG2 LYS A 45 6.418 11.723 -4.958 1.00 0.00 H new ATOM 0 HG3 LYS A 45 5.558 10.510 -4.030 1.00 0.00 H new ATOM 0 HD2 LYS A 45 6.095 11.485 -1.984 1.00 0.00 H new ATOM 0 HD3 LYS A 45 7.673 12.020 -2.528 1.00 0.00 H new ATOM 0 HE2 LYS A 45 6.835 13.989 -3.499 1.00 0.00 H new ATOM 0 HE3 LYS A 45 5.262 13.288 -3.828 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 5.152 14.871 -1.999 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 4.784 13.310 -1.440 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 6.307 13.989 -1.121 1.00 0.00 H new ATOM 727 N ARG A 46 9.406 7.753 -4.595 1.00 0.00 N ATOM 728 CA ARG A 46 10.601 7.087 -5.107 1.00 0.00 C ATOM 729 C ARG A 46 10.937 5.821 -4.308 1.00 0.00 C ATOM 730 O ARG A 46 11.927 5.149 -4.594 1.00 0.00 O ATOM 731 CB ARG A 46 11.794 8.034 -5.027 1.00 0.00 C ATOM 732 CG ARG A 46 12.853 7.609 -6.044 1.00 0.00 C ATOM 733 CD ARG A 46 14.169 8.328 -5.744 1.00 0.00 C ATOM 734 NE ARG A 46 14.221 9.620 -6.433 1.00 0.00 N ATOM 735 CZ ARG A 46 15.326 10.381 -6.439 1.00 0.00 C ATOM 736 NH1 ARG A 46 16.418 9.998 -5.822 1.00 0.00 N ATOM 737 NH2 ARG A 46 15.313 11.522 -7.072 1.00 0.00 N ATOM 0 H ARG A 46 9.409 7.919 -3.589 1.00 0.00 H new ATOM 0 HA ARG A 46 10.396 6.806 -6.140 1.00 0.00 H new ATOM 0 HB2 ARG A 46 11.474 9.057 -5.226 1.00 0.00 H new ATOM 0 HB3 ARG A 46 12.215 8.022 -4.022 1.00 0.00 H new ATOM 0 HG2 ARG A 46 12.999 6.530 -6.003 1.00 0.00 H new ATOM 0 HG3 ARG A 46 12.519 7.847 -7.054 1.00 0.00 H new ATOM 0 HD2 ARG A 46 14.270 8.479 -4.669 1.00 0.00 H new ATOM 0 HD3 ARG A 46 15.008 7.708 -6.059 1.00 0.00 H new ATOM 0 HE ARG A 46 13.391 9.952 -6.924 1.00 0.00 H new ATOM 0 HH11 ARG A 46 16.438 9.107 -5.326 1.00 0.00 H new ATOM 0 HH12 ARG A 46 17.248 10.591 -5.838 1.00 0.00 H new ATOM 0 HH21 ARG A 46 14.468 11.827 -7.556 1.00 0.00 H new ATOM 0 HH22 ARG A 46 16.147 12.109 -7.083 1.00 0.00 H new ATOM 751 N GLY A 47 10.121 5.500 -3.303 1.00 0.00 N ATOM 752 CA GLY A 47 10.375 4.320 -2.486 1.00 0.00 C ATOM 753 C GLY A 47 9.961 3.046 -3.213 1.00 0.00 C ATOM 754 O GLY A 47 10.584 2.641 -4.195 1.00 0.00 O ATOM 0 H GLY A 47 9.292 6.033 -3.040 1.00 0.00 H new ATOM 0 HA2 GLY A 47 11.434 4.270 -2.234 1.00 0.00 H new ATOM 0 HA3 GLY A 47 9.828 4.400 -1.547 1.00 0.00 H new ATOM 758 N ARG A 48 8.906 2.412 -2.709 1.00 0.00 N ATOM 759 CA ARG A 48 8.418 1.171 -3.310 1.00 0.00 C ATOM 760 C ARG A 48 6.924 0.996 -3.044 1.00 0.00 C ATOM 761 O ARG A 48 6.262 1.888 -2.513 1.00 0.00 O ATOM 762 CB ARG A 48 9.181 -0.030 -2.731 1.00 0.00 C ATOM 763 CG ARG A 48 10.277 -0.465 -3.709 1.00 0.00 C ATOM 764 CD ARG A 48 11.430 -1.102 -2.933 1.00 0.00 C ATOM 765 NE ARG A 48 10.959 -2.253 -2.160 1.00 0.00 N ATOM 766 CZ ARG A 48 11.678 -2.782 -1.159 1.00 0.00 C ATOM 767 NH1 ARG A 48 12.846 -2.288 -0.825 1.00 0.00 N ATOM 768 NH2 ARG A 48 11.207 -3.809 -0.505 1.00 0.00 N ATOM 0 H ARG A 48 8.377 2.730 -1.897 1.00 0.00 H new ATOM 0 HA ARG A 48 8.583 1.225 -4.386 1.00 0.00 H new ATOM 0 HB2 ARG A 48 9.622 0.236 -1.770 1.00 0.00 H new ATOM 0 HB3 ARG A 48 8.494 -0.856 -2.549 1.00 0.00 H new ATOM 0 HG2 ARG A 48 9.874 -1.176 -4.431 1.00 0.00 H new ATOM 0 HG3 ARG A 48 10.636 0.395 -4.275 1.00 0.00 H new ATOM 0 HD2 ARG A 48 12.211 -1.417 -3.625 1.00 0.00 H new ATOM 0 HD3 ARG A 48 11.875 -0.366 -2.264 1.00 0.00 H new ATOM 0 HE ARG A 48 10.055 -2.666 -2.390 1.00 0.00 H new ATOM 0 HH11 ARG A 48 13.224 -1.486 -1.330 1.00 0.00 H new ATOM 0 HH12 ARG A 48 13.377 -2.706 -0.060 1.00 0.00 H new ATOM 0 HH21 ARG A 48 10.300 -4.202 -0.757 1.00 0.00 H new ATOM 0 HH22 ARG A 48 11.746 -4.219 0.258 1.00 0.00 H new ATOM 782 N GLN A 49 6.405 -0.176 -3.409 1.00 0.00 N ATOM 783 CA GLN A 49 4.993 -0.475 -3.197 1.00 0.00 C ATOM 784 C GLN A 49 4.794 -1.092 -1.814 1.00 0.00 C ATOM 785 O GLN A 49 5.729 -1.633 -1.224 1.00 0.00 O ATOM 786 CB GLN A 49 4.488 -1.456 -4.257 1.00 0.00 C ATOM 787 CG GLN A 49 4.003 -0.681 -5.485 1.00 0.00 C ATOM 788 CD GLN A 49 4.338 -1.465 -6.750 1.00 0.00 C ATOM 789 OE1 GLN A 49 5.503 -1.562 -7.136 1.00 0.00 O ATOM 790 NE2 GLN A 49 3.377 -2.033 -7.425 1.00 0.00 N ATOM 0 H GLN A 49 6.937 -0.927 -3.849 1.00 0.00 H new ATOM 0 HA GLN A 49 4.431 0.456 -3.272 1.00 0.00 H new ATOM 0 HB2 GLN A 49 5.285 -2.143 -4.540 1.00 0.00 H new ATOM 0 HB3 GLN A 49 3.676 -2.059 -3.851 1.00 0.00 H new ATOM 0 HG2 GLN A 49 2.927 -0.516 -5.422 1.00 0.00 H new ATOM 0 HG3 GLN A 49 4.475 0.301 -5.518 1.00 0.00 H new ATOM 0 HE21 GLN A 49 2.412 -1.952 -7.105 1.00 0.00 H new ATOM 0 HE22 GLN A 49 3.591 -2.558 -8.273 1.00 0.00 H new ATOM 799 N VAL A 50 3.570 -1.000 -1.298 1.00 0.00 N ATOM 800 CA VAL A 50 3.273 -1.551 0.024 1.00 0.00 C ATOM 801 C VAL A 50 1.792 -1.903 0.145 1.00 0.00 C ATOM 802 O VAL A 50 0.920 -1.076 -0.114 1.00 0.00 O ATOM 803 CB VAL A 50 3.632 -0.535 1.118 1.00 0.00 C ATOM 804 CG1 VAL A 50 3.363 -1.128 2.504 1.00 0.00 C ATOM 805 CG2 VAL A 50 5.112 -0.174 1.018 1.00 0.00 C ATOM 0 H VAL A 50 2.779 -0.557 -1.765 1.00 0.00 H new ATOM 0 HA VAL A 50 3.869 -2.455 0.149 1.00 0.00 H new ATOM 0 HB VAL A 50 3.018 0.355 0.979 1.00 0.00 H new ATOM 0 HG11 VAL A 50 3.622 -0.396 3.269 1.00 0.00 H new ATOM 0 HG12 VAL A 50 2.307 -1.386 2.591 1.00 0.00 H new ATOM 0 HG13 VAL A 50 3.968 -2.025 2.640 1.00 0.00 H new ATOM 0 HG21 VAL A 50 5.364 0.547 1.796 1.00 0.00 H new ATOM 0 HG22 VAL A 50 5.715 -1.073 1.147 1.00 0.00 H new ATOM 0 HG23 VAL A 50 5.315 0.262 0.040 1.00 0.00 H new ATOM 815 N CYS A 51 1.525 -3.133 0.576 1.00 0.00 N ATOM 816 CA CYS A 51 0.150 -3.581 0.765 1.00 0.00 C ATOM 817 C CYS A 51 -0.398 -2.985 2.056 1.00 0.00 C ATOM 818 O CYS A 51 0.244 -3.058 3.104 1.00 0.00 O ATOM 819 CB CYS A 51 0.088 -5.108 0.856 1.00 0.00 C ATOM 820 SG CYS A 51 0.617 -5.831 -0.716 1.00 0.00 S ATOM 0 H CYS A 51 2.235 -3.830 0.799 1.00 0.00 H new ATOM 0 HA CYS A 51 -0.445 -3.253 -0.087 1.00 0.00 H new ATOM 0 HB2 CYS A 51 0.729 -5.461 1.664 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -0.927 -5.428 1.092 1.00 0.00 H new ATOM 825 N ALA A 52 -1.580 -2.381 1.978 1.00 0.00 N ATOM 826 CA ALA A 52 -2.175 -1.767 3.163 1.00 0.00 C ATOM 827 C ALA A 52 -3.613 -2.225 3.360 1.00 0.00 C ATOM 828 O ALA A 52 -4.403 -2.277 2.417 1.00 0.00 O ATOM 829 CB ALA A 52 -2.155 -0.243 3.038 1.00 0.00 C ATOM 0 H ALA A 52 -2.136 -2.303 1.126 1.00 0.00 H new ATOM 0 HA ALA A 52 -1.583 -2.078 4.024 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -2.601 0.201 3.928 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -1.125 0.100 2.939 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -2.724 0.057 2.158 1.00 0.00 H new ATOM 835 N ASP A 53 -3.944 -2.540 4.609 1.00 0.00 N ATOM 836 CA ASP A 53 -5.293 -2.978 4.945 1.00 0.00 C ATOM 837 C ASP A 53 -6.084 -1.802 5.506 1.00 0.00 C ATOM 838 O ASP A 53 -5.718 -1.221 6.528 1.00 0.00 O ATOM 839 CB ASP A 53 -5.252 -4.100 5.987 1.00 0.00 C ATOM 840 CG ASP A 53 -5.282 -5.453 5.285 1.00 0.00 C ATOM 841 OD1 ASP A 53 -5.964 -5.562 4.280 1.00 0.00 O ATOM 842 OD2 ASP A 53 -4.624 -6.362 5.764 1.00 0.00 O ATOM 0 H ASP A 53 -3.301 -2.500 5.400 1.00 0.00 H new ATOM 0 HA ASP A 53 -5.772 -3.353 4.041 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -4.350 -4.014 6.593 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -6.101 -4.012 6.664 1.00 0.00 H new ATOM 847 N LYS A 54 -7.170 -1.450 4.822 1.00 0.00 N ATOM 848 CA LYS A 54 -8.005 -0.328 5.255 1.00 0.00 C ATOM 849 C LYS A 54 -8.471 -0.507 6.702 1.00 0.00 C ATOM 850 O LYS A 54 -8.777 0.466 7.390 1.00 0.00 O ATOM 851 CB LYS A 54 -9.232 -0.195 4.351 1.00 0.00 C ATOM 852 CG LYS A 54 -9.942 1.128 4.645 1.00 0.00 C ATOM 853 CD LYS A 54 -9.119 2.287 4.081 1.00 0.00 C ATOM 854 CE LYS A 54 -10.059 3.395 3.601 1.00 0.00 C ATOM 855 NZ LYS A 54 -10.634 3.020 2.279 1.00 0.00 N ATOM 0 H LYS A 54 -7.492 -1.918 3.975 1.00 0.00 H new ATOM 0 HA LYS A 54 -7.397 0.574 5.189 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -8.931 -0.234 3.304 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -9.912 -1.030 4.518 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -10.937 1.125 4.201 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -10.073 1.251 5.720 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -8.444 2.674 4.845 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -8.499 1.938 3.255 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -10.858 3.549 4.327 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -9.517 4.337 3.520 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -11.091 3.850 1.851 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -9.875 2.682 1.654 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -11.338 2.265 2.408 1.00 0.00 H new ATOM 869 N SER A 55 -8.516 -1.760 7.160 1.00 0.00 N ATOM 870 CA SER A 55 -8.941 -2.043 8.530 1.00 0.00 C ATOM 871 C SER A 55 -8.039 -1.319 9.530 1.00 0.00 C ATOM 872 O SER A 55 -8.472 -0.944 10.620 1.00 0.00 O ATOM 873 CB SER A 55 -8.889 -3.547 8.807 1.00 0.00 C ATOM 874 OG SER A 55 -7.896 -4.142 7.983 1.00 0.00 O ATOM 0 H SER A 55 -8.267 -2.583 6.611 1.00 0.00 H new ATOM 0 HA SER A 55 -9.966 -1.689 8.644 1.00 0.00 H new ATOM 0 HB2 SER A 55 -8.662 -3.727 9.858 1.00 0.00 H new ATOM 0 HB3 SER A 55 -9.861 -3.999 8.609 1.00 0.00 H new ATOM 0 HG SER A 55 -7.859 -5.105 8.159 1.00 0.00 H new ATOM 880 N LYS A 56 -6.780 -1.121 9.141 1.00 0.00 N ATOM 881 CA LYS A 56 -5.824 -0.434 10.005 1.00 0.00 C ATOM 882 C LYS A 56 -6.288 0.995 10.270 1.00 0.00 C ATOM 883 O LYS A 56 -7.372 1.397 9.848 1.00 0.00 O ATOM 884 CB LYS A 56 -4.441 -0.400 9.349 1.00 0.00 C ATOM 885 CG LYS A 56 -3.644 -1.634 9.773 1.00 0.00 C ATOM 886 CD LYS A 56 -4.031 -2.821 8.888 1.00 0.00 C ATOM 887 CE LYS A 56 -3.301 -4.076 9.369 1.00 0.00 C ATOM 888 NZ LYS A 56 -4.142 -5.275 9.097 1.00 0.00 N ATOM 0 H LYS A 56 -6.402 -1.423 8.243 1.00 0.00 H new ATOM 0 HA LYS A 56 -5.762 -0.978 10.948 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -4.542 -0.375 8.264 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -3.911 0.506 9.641 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -2.575 -1.437 9.688 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -3.843 -1.867 10.819 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -5.109 -2.978 8.924 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -3.773 -2.613 7.849 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -2.341 -4.169 8.860 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -3.090 -4.001 10.436 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -4.481 -5.672 9.996 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -4.956 -5.002 8.510 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -3.577 -5.989 8.595 1.00 0.00 H new ATOM 902 N ASP A 57 -5.459 1.758 10.977 1.00 0.00 N ATOM 903 CA ASP A 57 -5.804 3.141 11.293 1.00 0.00 C ATOM 904 C ASP A 57 -4.943 4.111 10.493 1.00 0.00 C ATOM 905 O ASP A 57 -5.427 5.131 10.003 1.00 0.00 O ATOM 906 CB ASP A 57 -5.611 3.415 12.786 1.00 0.00 C ATOM 907 CG ASP A 57 -6.564 2.540 13.592 1.00 0.00 C ATOM 908 OD1 ASP A 57 -7.754 2.598 13.331 1.00 0.00 O ATOM 909 OD2 ASP A 57 -6.090 1.826 14.460 1.00 0.00 O ATOM 0 H ASP A 57 -4.556 1.448 11.338 1.00 0.00 H new ATOM 0 HA ASP A 57 -6.851 3.290 11.029 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -4.580 3.209 13.074 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -5.798 4.467 13.000 1.00 0.00 H new ATOM 914 N TRP A 58 -3.659 3.788 10.365 1.00 0.00 N ATOM 915 CA TRP A 58 -2.751 4.652 9.618 1.00 0.00 C ATOM 916 C TRP A 58 -2.992 4.522 8.117 1.00 0.00 C ATOM 917 O TRP A 58 -2.727 5.448 7.351 1.00 0.00 O ATOM 918 CB TRP A 58 -1.286 4.329 9.939 1.00 0.00 C ATOM 919 CG TRP A 58 -0.953 2.913 9.574 1.00 0.00 C ATOM 920 CD1 TRP A 58 -1.022 1.857 10.416 1.00 0.00 C ATOM 921 CD2 TRP A 58 -0.480 2.388 8.298 1.00 0.00 C ATOM 922 NE1 TRP A 58 -0.611 0.720 9.742 1.00 0.00 N ATOM 923 CE2 TRP A 58 -0.270 0.995 8.431 1.00 0.00 C ATOM 924 CE3 TRP A 58 -0.211 2.983 7.054 1.00 0.00 C ATOM 925 CZ2 TRP A 58 0.193 0.220 7.362 1.00 0.00 C ATOM 926 CZ3 TRP A 58 0.254 2.207 5.980 1.00 0.00 C ATOM 927 CH2 TRP A 58 0.456 0.830 6.134 1.00 0.00 C ATOM 0 H TRP A 58 -3.230 2.951 10.760 1.00 0.00 H new ATOM 0 HA TRP A 58 -2.953 5.679 9.922 1.00 0.00 H new ATOM 0 HB2 TRP A 58 -0.632 5.011 9.395 1.00 0.00 H new ATOM 0 HB3 TRP A 58 -1.100 4.487 11.001 1.00 0.00 H new ATOM 0 HD1 TRP A 58 -1.345 1.895 11.446 1.00 0.00 H new ATOM 0 HE1 TRP A 58 -0.565 -0.208 10.162 1.00 0.00 H new ATOM 0 HE3 TRP A 58 -0.363 4.044 6.923 1.00 0.00 H new ATOM 0 HZ2 TRP A 58 0.346 -0.842 7.486 1.00 0.00 H new ATOM 0 HZ3 TRP A 58 0.457 2.676 5.028 1.00 0.00 H new ATOM 0 HH2 TRP A 58 0.815 0.240 5.304 1.00 0.00 H new ATOM 938 N VAL A 59 -3.509 3.370 7.701 1.00 0.00 N ATOM 939 CA VAL A 59 -3.791 3.149 6.290 1.00 0.00 C ATOM 940 C VAL A 59 -5.019 3.952 5.880 1.00 0.00 C ATOM 941 O VAL A 59 -5.091 4.482 4.774 1.00 0.00 O ATOM 942 CB VAL A 59 -4.043 1.666 6.016 1.00 0.00 C ATOM 943 CG1 VAL A 59 -4.179 1.435 4.510 1.00 0.00 C ATOM 944 CG2 VAL A 59 -2.866 0.850 6.548 1.00 0.00 C ATOM 0 H VAL A 59 -3.738 2.586 8.312 1.00 0.00 H new ATOM 0 HA VAL A 59 -2.926 3.473 5.711 1.00 0.00 H new ATOM 0 HB VAL A 59 -4.963 1.357 6.513 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -4.358 0.377 4.319 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -5.015 2.020 4.126 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -3.261 1.743 4.010 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -3.040 -0.209 6.355 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -1.950 1.164 6.048 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -2.767 1.012 7.621 1.00 0.00 H new ATOM 954 N LYS A 60 -5.982 4.036 6.792 1.00 0.00 N ATOM 955 CA LYS A 60 -7.210 4.778 6.522 1.00 0.00 C ATOM 956 C LYS A 60 -6.901 6.245 6.244 1.00 0.00 C ATOM 957 O LYS A 60 -7.372 6.814 5.258 1.00 0.00 O ATOM 958 CB LYS A 60 -8.165 4.685 7.713 1.00 0.00 C ATOM 959 CG LYS A 60 -9.575 5.083 7.273 1.00 0.00 C ATOM 960 CD LYS A 60 -10.374 5.559 8.487 1.00 0.00 C ATOM 961 CE LYS A 60 -11.651 6.257 8.015 1.00 0.00 C ATOM 962 NZ LYS A 60 -12.318 6.910 9.176 1.00 0.00 N ATOM 0 H LYS A 60 -5.938 3.605 7.715 1.00 0.00 H new ATOM 0 HA LYS A 60 -7.681 4.336 5.644 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -8.170 3.670 8.110 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -7.826 5.339 8.516 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -9.524 5.874 6.525 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -10.075 4.234 6.806 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -10.625 4.712 9.126 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -9.773 6.243 9.086 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -11.412 7.000 7.254 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -12.324 5.534 7.554 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -13.186 7.385 8.856 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -12.559 6.191 9.888 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -11.675 7.611 9.596 1.00 0.00 H new ATOM 976 N LYS A 61 -6.100 6.852 7.115 1.00 0.00 N ATOM 977 CA LYS A 61 -5.737 8.256 6.937 1.00 0.00 C ATOM 978 C LYS A 61 -4.962 8.435 5.636 1.00 0.00 C ATOM 979 O LYS A 61 -5.060 9.471 4.978 1.00 0.00 O ATOM 980 CB LYS A 61 -4.885 8.752 8.109 1.00 0.00 C ATOM 981 CG LYS A 61 -3.652 7.859 8.268 1.00 0.00 C ATOM 982 CD LYS A 61 -2.709 8.470 9.306 1.00 0.00 C ATOM 983 CE LYS A 61 -1.741 9.431 8.615 1.00 0.00 C ATOM 984 NZ LYS A 61 -0.534 9.618 9.468 1.00 0.00 N ATOM 0 H LYS A 61 -5.696 6.404 7.937 1.00 0.00 H new ATOM 0 HA LYS A 61 -6.656 8.841 6.899 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -4.578 9.784 7.937 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -5.473 8.743 9.027 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -3.952 6.858 8.579 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -3.139 7.755 7.312 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -3.283 9.000 10.066 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -2.154 7.683 9.816 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -1.453 9.036 7.641 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -2.228 10.390 8.439 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 0.125 10.272 8.999 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -0.817 10.013 10.388 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -0.066 8.701 9.614 1.00 0.00 H new ATOM 998 N LEU A 62 -4.204 7.408 5.264 1.00 0.00 N ATOM 999 CA LEU A 62 -3.432 7.455 4.028 1.00 0.00 C ATOM 1000 C LEU A 62 -4.374 7.488 2.838 1.00 0.00 C ATOM 1001 O LEU A 62 -4.309 8.380 1.994 1.00 0.00 O ATOM 1002 CB LEU A 62 -2.543 6.224 3.898 1.00 0.00 C ATOM 1003 CG LEU A 62 -1.230 6.278 4.673 1.00 0.00 C ATOM 1004 CD1 LEU A 62 -0.560 4.910 4.592 1.00 0.00 C ATOM 1005 CD2 LEU A 62 -0.313 7.336 4.056 1.00 0.00 C ATOM 0 H LEU A 62 -4.108 6.542 5.794 1.00 0.00 H new ATOM 0 HA LEU A 62 -2.812 8.351 4.052 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -3.107 5.353 4.233 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -2.316 6.071 2.843 1.00 0.00 H new ATOM 0 HG LEU A 62 -1.422 6.538 5.714 1.00 0.00 H new ATOM 0 HD11 LEU A 62 0.381 4.933 5.142 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -1.217 4.157 5.027 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -0.365 4.662 3.549 1.00 0.00 H new ATOM 0 HD21 LEU A 62 0.624 7.373 4.611 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -0.109 7.079 3.016 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -0.800 8.310 4.101 1.00 0.00 H new ATOM 1017 N MET A 63 -5.258 6.493 2.787 1.00 0.00 N ATOM 1018 CA MET A 63 -6.235 6.393 1.696 1.00 0.00 C ATOM 1019 C MET A 63 -6.985 7.712 1.518 1.00 0.00 C ATOM 1020 O MET A 63 -7.192 8.181 0.399 1.00 0.00 O ATOM 1021 CB MET A 63 -7.251 5.286 1.984 1.00 0.00 C ATOM 1022 CG MET A 63 -6.547 3.924 2.016 1.00 0.00 C ATOM 1023 SD MET A 63 -5.896 3.527 0.375 1.00 0.00 S ATOM 1024 CE MET A 63 -7.424 2.858 -0.325 1.00 0.00 C ATOM 0 H MET A 63 -5.321 5.748 3.481 1.00 0.00 H new ATOM 0 HA MET A 63 -5.687 6.160 0.783 1.00 0.00 H new ATOM 0 HB2 MET A 63 -7.744 5.472 2.938 1.00 0.00 H new ATOM 0 HB3 MET A 63 -8.027 5.286 1.219 1.00 0.00 H new ATOM 0 HG2 MET A 63 -5.736 3.941 2.744 1.00 0.00 H new ATOM 0 HG3 MET A 63 -7.246 3.151 2.336 1.00 0.00 H new ATOM 0 HE1 MET A 63 -7.198 2.324 -1.248 1.00 0.00 H new ATOM 0 HE2 MET A 63 -7.882 2.173 0.389 1.00 0.00 H new ATOM 0 HE3 MET A 63 -8.114 3.674 -0.538 1.00 0.00 H new ATOM 1034 N GLN A 64 -7.380 8.303 2.640 1.00 0.00 N ATOM 1035 CA GLN A 64 -8.097 9.573 2.607 1.00 0.00 C ATOM 1036 C GLN A 64 -7.129 10.716 2.312 1.00 0.00 C ATOM 1037 O GLN A 64 -7.491 11.708 1.680 1.00 0.00 O ATOM 1038 CB GLN A 64 -8.786 9.835 3.948 1.00 0.00 C ATOM 1039 CG GLN A 64 -10.013 10.722 3.728 1.00 0.00 C ATOM 1040 CD GLN A 64 -10.507 11.251 5.069 1.00 0.00 C ATOM 1041 OE1 GLN A 64 -9.720 11.439 5.997 1.00 0.00 O ATOM 1042 NE2 GLN A 64 -11.777 11.504 5.230 1.00 0.00 N ATOM 0 H GLN A 64 -7.218 7.928 3.575 1.00 0.00 H new ATOM 0 HA GLN A 64 -8.850 9.518 1.820 1.00 0.00 H new ATOM 0 HB2 GLN A 64 -9.084 8.892 4.406 1.00 0.00 H new ATOM 0 HB3 GLN A 64 -8.093 10.319 4.636 1.00 0.00 H new ATOM 0 HG2 GLN A 64 -9.761 11.552 3.068 1.00 0.00 H new ATOM 0 HG3 GLN A 64 -10.802 10.153 3.237 1.00 0.00 H new ATOM 0 HE21 GLN A 64 -12.429 11.348 4.462 1.00 0.00 H new ATOM 0 HE22 GLN A 64 -12.117 11.857 6.124 1.00 0.00 H new ATOM 1051 N GLN A 65 -5.892 10.562 2.780 1.00 0.00 N ATOM 1052 CA GLN A 65 -4.871 11.583 2.565 1.00 0.00 C ATOM 1053 C GLN A 65 -4.469 11.641 1.095 1.00 0.00 C ATOM 1054 O GLN A 65 -4.248 12.717 0.538 1.00 0.00 O ATOM 1055 CB GLN A 65 -3.632 11.275 3.409 1.00 0.00 C ATOM 1056 CG GLN A 65 -3.784 11.909 4.796 1.00 0.00 C ATOM 1057 CD GLN A 65 -2.988 13.209 4.860 1.00 0.00 C ATOM 1058 OE1 GLN A 65 -3.246 14.141 4.098 1.00 0.00 O ATOM 1059 NE2 GLN A 65 -2.023 13.328 5.731 1.00 0.00 N ATOM 0 H GLN A 65 -5.575 9.747 3.306 1.00 0.00 H new ATOM 0 HA GLN A 65 -5.288 12.546 2.861 1.00 0.00 H new ATOM 0 HB2 GLN A 65 -3.503 10.197 3.503 1.00 0.00 H new ATOM 0 HB3 GLN A 65 -2.739 11.661 2.917 1.00 0.00 H new ATOM 0 HG2 GLN A 65 -4.836 12.105 5.003 1.00 0.00 H new ATOM 0 HG3 GLN A 65 -3.432 11.218 5.562 1.00 0.00 H new ATOM 0 HE21 GLN A 65 -1.808 12.557 6.363 1.00 0.00 H new ATOM 0 HE22 GLN A 65 -1.484 14.192 5.780 1.00 0.00 H new ATOM 1068 N LEU A 66 -4.380 10.470 0.473 1.00 0.00 N ATOM 1069 CA LEU A 66 -4.009 10.390 -0.935 1.00 0.00 C ATOM 1070 C LEU A 66 -5.260 10.235 -1.802 1.00 0.00 C ATOM 1071 O LEU A 66 -6.270 9.702 -1.343 1.00 0.00 O ATOM 1072 CB LEU A 66 -3.082 9.203 -1.177 1.00 0.00 C ATOM 1073 CG LEU A 66 -1.632 9.418 -0.736 1.00 0.00 C ATOM 1074 CD1 LEU A 66 -1.080 10.706 -1.354 1.00 0.00 C ATOM 1075 CD2 LEU A 66 -1.573 9.520 0.790 1.00 0.00 C ATOM 0 H LEU A 66 -4.558 9.570 0.918 1.00 0.00 H new ATOM 0 HA LEU A 66 -3.491 11.311 -1.203 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -3.481 8.336 -0.652 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -3.092 8.964 -2.240 1.00 0.00 H new ATOM 0 HG LEU A 66 -1.029 8.574 -1.072 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -0.048 10.850 -1.034 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -1.116 10.633 -2.441 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -1.683 11.554 -1.027 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -0.541 9.673 1.105 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -2.182 10.361 1.122 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -1.954 8.599 1.231 1.00 0.00 H new ATOM 1087 N PRO A 67 -5.217 10.692 -3.063 1.00 0.00 N ATOM 1088 CA PRO A 67 -6.379 10.576 -3.959 1.00 0.00 C ATOM 1089 C PRO A 67 -6.527 9.166 -4.535 1.00 0.00 C ATOM 1090 O PRO A 67 -7.335 8.378 -4.050 1.00 0.00 O ATOM 1091 CB PRO A 67 -6.065 11.608 -5.039 1.00 0.00 C ATOM 1092 CG PRO A 67 -4.554 11.814 -5.035 1.00 0.00 C ATOM 1093 CD PRO A 67 -4.031 11.338 -3.676 1.00 0.00 C ATOM 0 HA PRO A 67 -7.330 10.752 -3.456 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -6.404 11.260 -6.015 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -6.582 12.546 -4.838 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -4.088 11.252 -5.844 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -4.309 12.864 -5.194 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -3.203 10.638 -3.786 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -3.667 12.169 -3.071 1.00 0.00 H new ATOM 1101 N VAL A 68 -5.727 8.853 -5.560 1.00 0.00 N ATOM 1102 CA VAL A 68 -5.760 7.531 -6.193 1.00 0.00 C ATOM 1103 C VAL A 68 -4.796 7.536 -7.389 1.00 0.00 C ATOM 1104 O VAL A 68 -4.412 8.592 -7.892 1.00 0.00 O ATOM 1105 CB VAL A 68 -7.222 7.159 -6.618 1.00 0.00 C ATOM 1106 CG1 VAL A 68 -7.287 6.476 -8.000 1.00 0.00 C ATOM 1107 CG2 VAL A 68 -7.826 6.204 -5.576 1.00 0.00 C ATOM 0 H VAL A 68 -5.049 9.497 -5.968 1.00 0.00 H new ATOM 0 HA VAL A 68 -5.436 6.767 -5.486 1.00 0.00 H new ATOM 0 HB VAL A 68 -7.783 8.091 -6.678 1.00 0.00 H new ATOM 0 HG11 VAL A 68 -8.324 6.241 -8.242 1.00 0.00 H new ATOM 0 HG12 VAL A 68 -6.881 7.147 -8.757 1.00 0.00 H new ATOM 0 HG13 VAL A 68 -6.702 5.556 -7.979 1.00 0.00 H new ATOM 0 HG21 VAL A 68 -8.843 5.943 -5.868 1.00 0.00 H new ATOM 0 HG22 VAL A 68 -7.221 5.299 -5.518 1.00 0.00 H new ATOM 0 HG23 VAL A 68 -7.842 6.692 -4.602 1.00 0.00 H new ATOM 1117 N THR A 69 -4.417 6.341 -7.833 1.00 0.00 N ATOM 1118 CA THR A 69 -3.504 6.215 -8.966 1.00 0.00 C ATOM 1119 C THR A 69 -4.126 6.820 -10.221 1.00 0.00 C ATOM 1120 O THR A 69 -5.267 6.520 -10.573 1.00 0.00 O ATOM 1121 CB THR A 69 -3.180 4.743 -9.230 1.00 0.00 C ATOM 1122 OG1 THR A 69 -4.271 3.936 -8.809 1.00 0.00 O ATOM 1123 CG2 THR A 69 -1.924 4.350 -8.451 1.00 0.00 C ATOM 0 H THR A 69 -4.723 5.455 -7.431 1.00 0.00 H new ATOM 0 HA THR A 69 -2.587 6.750 -8.721 1.00 0.00 H new ATOM 0 HB THR A 69 -3.007 4.594 -10.296 1.00 0.00 H new ATOM 0 HG1 THR A 69 -4.221 3.063 -9.251 1.00 0.00 H new ATOM 0 HG21 THR A 69 -1.693 3.301 -8.639 1.00 0.00 H new ATOM 0 HG22 THR A 69 -1.087 4.970 -8.773 1.00 0.00 H new ATOM 0 HG23 THR A 69 -2.096 4.498 -7.385 1.00 0.00 H new